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 1w2w_1_M DATA FIRST_RESID 2 DATA SEQUENCE SLEAIVFDRS EPENVSVKVL DQLLLPYTTK YVPIHTIDDG YSVIKSXQVR DATA SEQUENCE GAPAIAIVGS LSVLTEVQLI KHNPTSDVAT LYSLVNWEST KTVLNKRLDF DATA SEQUENCE LLSSRPTAVN LSNSLVEIKN ILKSSSDLKA FDGSLYNYVC ELIDEDLANN DATA SEQUENCE XKXGDNGAKY LIDVLQKDGF KDEFAVLTIC NTGSLATSGY GTALGVIRSL DATA SEQUENCE WKDSLAKTDK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 L N 1.718 122.957 121.223 0.026 0.000 2.808 3 L HA 0.441 4.780 4.340 -0.000 0.000 0.246 3 L C 0.216 177.106 176.870 0.033 0.000 1.153 3 L CA 0.256 55.103 54.840 0.013 0.000 0.956 3 L CB 0.456 42.516 42.059 0.002 0.000 1.270 3 L HN 0.296 nan 8.230 nan 0.000 0.528 4 E N 1.010 121.249 120.200 0.064 0.000 2.052 4 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 4 E C 1.056 177.716 176.600 0.099 0.000 1.071 4 E CA 0.000 56.448 56.400 0.079 0.000 0.851 4 E CB 1.445 31.198 29.700 0.088 0.000 1.066 4 E HN 0.276 nan 8.360 nan 0.000 0.396 5 A N 5.287 128.145 122.820 0.063 0.000 1.972 5 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 5 A C 0.763 178.398 177.584 0.086 0.000 1.169 5 A CA 0.887 52.955 52.037 0.053 0.000 0.635 5 A CB -0.017 18.995 19.000 0.021 0.000 0.810 5 A HN 0.636 nan 8.150 nan 0.000 0.446 6 I N -0.106 120.516 120.570 0.087 0.000 2.478 6 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 6 I C -1.301 174.882 176.117 0.110 0.000 1.042 6 I CA -0.632 60.722 61.300 0.090 0.000 1.067 6 I CB 2.505 40.529 38.000 0.041 0.000 1.233 6 I HN -0.174 nan 8.210 nan 0.000 0.431 7 V N 6.642 126.623 119.914 0.111 0.000 2.294 7 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 7 V C -0.703 175.473 176.094 0.136 0.000 1.027 7 V CA -0.504 61.841 62.300 0.074 0.000 0.823 7 V CB 0.902 32.692 31.823 -0.055 0.000 1.030 7 V HN 0.439 nan 8.190 nan 0.000 0.457 8 F N 4.567 124.502 119.950 -0.025 0.000 2.347 8 F HA 0.541 5.068 4.527 -0.000 0.000 0.366 8 F C -0.113 175.681 175.800 -0.010 0.000 1.107 8 F CA -1.781 56.209 58.000 -0.018 0.000 1.058 8 F CB 1.172 40.157 39.000 -0.026 0.000 1.236 8 F HN 0.473 nan 8.300 nan 0.000 0.456 9 D N 5.887 126.189 120.400 -0.163 0.000 2.393 9 D HA 0.156 4.796 4.640 -0.000 0.000 0.232 9 D C 0.969 176.974 176.300 -0.493 0.000 1.192 9 D CA -0.190 53.642 54.000 -0.281 0.000 0.882 9 D CB 0.592 41.329 40.800 -0.105 0.000 1.038 9 D HN 0.777 nan 8.370 nan 0.000 0.499 10 R N 1.455 121.533 120.500 -0.704 0.000 2.334 10 R HA 0.062 4.402 4.340 -0.000 0.000 0.216 10 R C 1.237 177.468 176.300 -0.116 0.000 0.905 10 R CA 0.082 55.842 56.100 -0.565 0.000 1.064 10 R CB -0.092 29.735 30.300 -0.789 0.000 1.046 10 R HN 0.217 nan 8.270 nan 0.000 0.508 11 S N 0.260 115.879 115.700 -0.135 0.000 2.447 11 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 11 S C 0.449 175.016 174.600 -0.056 0.000 1.006 11 S CA 0.430 58.587 58.200 -0.073 0.000 0.957 11 S CB -0.058 63.097 63.200 -0.075 0.000 0.773 11 S HN 0.483 nan 8.310 nan 0.000 0.507 12 E N 1.902 122.067 120.200 -0.057 0.000 2.256 12 E HA 0.276 4.626 4.350 -0.000 0.000 0.243 12 E C -2.274 174.267 176.600 -0.099 0.000 0.925 12 E CA -2.356 54.005 56.400 -0.065 0.000 0.748 12 E CB 1.592 31.268 29.700 -0.041 0.000 1.206 12 E HN 0.234 nan 8.360 nan 0.000 0.428 13 P HA -0.170 nan 4.420 nan 0.000 0.219 13 P C 0.678 177.757 177.300 -0.369 0.000 1.146 13 P CA 1.120 63.844 63.100 -0.627 0.000 0.808 13 P CB 0.334 31.499 31.700 -0.891 0.000 0.779 14 E N -2.043 118.058 120.200 -0.164 0.000 2.474 14 E HA 0.025 4.375 4.350 -0.000 0.000 0.194 14 E C 0.344 177.020 176.600 0.126 0.000 1.041 14 E CA 0.060 56.438 56.400 -0.037 0.000 0.874 14 E CB -0.063 29.633 29.700 -0.006 0.000 0.914 14 E HN 0.029 nan 8.360 nan 0.000 0.498 15 N N 0.380 119.138 118.700 0.098 0.000 2.697 15 N HA 0.039 4.779 4.740 -0.000 0.000 0.253 15 N C -0.934 174.646 175.510 0.116 0.000 1.604 15 N CA -0.262 52.879 53.050 0.152 0.000 0.772 15 N CB 0.831 39.352 38.487 0.057 0.000 1.267 15 N HN -0.090 nan 8.380 nan 0.000 0.510 16 V N 0.090 120.108 119.914 0.173 0.000 3.003 16 V HA 0.768 4.888 4.120 -0.000 0.000 0.305 16 V C 0.470 176.680 176.094 0.193 0.000 1.078 16 V CA -0.433 61.993 62.300 0.210 0.000 1.083 16 V CB 1.152 33.236 31.823 0.436 0.000 1.039 16 V HN 0.494 nan 8.190 nan 0.000 0.481 17 S N 2.042 117.842 115.700 0.167 0.000 2.536 17 S HA 0.875 5.345 4.470 -0.000 0.000 0.298 17 S C -0.908 173.806 174.600 0.190 0.000 1.083 17 S CA -0.688 57.601 58.200 0.149 0.000 0.995 17 S CB 1.686 64.936 63.200 0.084 0.000 1.058 17 S HN 1.211 nan 8.310 nan 0.000 0.488 18 V N 2.568 122.552 119.914 0.117 0.000 2.686 18 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 18 V C -0.714 175.385 176.094 0.009 0.000 1.065 18 V CA -0.729 61.633 62.300 0.103 0.000 0.894 18 V CB 1.745 33.608 31.823 0.067 0.000 1.004 18 V HN 1.137 nan 8.190 nan 0.000 0.424 19 K N 3.295 123.712 120.400 0.028 0.000 2.508 19 K HA 0.921 5.241 4.320 -0.000 0.000 0.260 19 K C -1.375 175.306 176.600 0.135 0.000 0.949 19 K CA -0.891 55.422 56.287 0.042 0.000 0.834 19 K CB 2.770 35.273 32.500 0.005 0.000 1.365 19 K HN 0.568 nan 8.250 nan 0.000 0.437 20 V N -0.509 119.519 119.914 0.190 0.000 2.823 20 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 20 V C -0.294 175.913 176.094 0.188 0.000 1.072 20 V CA -1.262 61.148 62.300 0.183 0.000 0.937 20 V CB 1.473 33.338 31.823 0.070 0.000 1.013 20 V HN 0.827 nan 8.190 nan 0.000 0.430 21 L N 2.672 123.940 121.223 0.075 0.000 2.453 21 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 21 L C 0.422 177.215 176.870 -0.128 0.000 1.182 21 L CA 0.169 54.880 54.840 -0.214 0.000 0.858 21 L CB 0.531 42.485 42.059 -0.176 0.000 1.120 21 L HN 0.823 nan 8.230 nan 0.000 0.474 22 D N 3.740 124.043 120.400 -0.163 0.000 2.374 22 D HA 0.024 4.664 4.640 -0.000 0.000 0.240 22 D C 0.742 176.991 176.300 -0.085 0.000 1.229 22 D CA 0.136 54.082 54.000 -0.090 0.000 0.895 22 D CB 0.952 41.708 40.800 -0.073 0.000 1.046 22 D HN 0.488 nan 8.370 nan 0.000 0.498 23 Q N 2.745 122.507 119.800 -0.063 0.000 2.435 23 Q HA 0.002 4.342 4.340 -0.000 0.000 0.207 23 Q C 1.820 177.795 176.000 -0.042 0.000 0.956 23 Q CA 0.366 56.136 55.803 -0.055 0.000 0.917 23 Q CB 0.460 29.170 28.738 -0.046 0.000 0.997 23 Q HN 0.616 nan 8.270 nan 0.000 0.497 24 L N -0.008 121.193 121.223 -0.036 0.000 2.191 24 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 24 L C 1.805 178.665 176.870 -0.016 0.000 1.103 24 L CA 1.009 55.835 54.840 -0.024 0.000 0.769 24 L CB -0.177 41.870 42.059 -0.019 0.000 0.908 24 L HN 0.269 nan 8.230 nan 0.000 0.438 25 L N -1.229 119.979 121.223 -0.025 0.000 2.638 25 L HA 0.179 4.519 4.340 -0.000 0.000 0.232 25 L C 0.855 177.725 176.870 -0.001 0.000 1.099 25 L CA -0.307 54.527 54.840 -0.010 0.000 0.883 25 L CB 0.098 42.144 42.059 -0.022 0.000 1.136 25 L HN 0.101 nan 8.230 nan 0.000 0.492 26 L N 1.843 123.049 121.223 -0.028 0.000 2.473 26 L HA 0.080 4.420 4.340 -0.000 0.000 0.268 26 L C -0.740 176.122 176.870 -0.014 0.000 1.215 26 L CA -0.859 53.956 54.840 -0.042 0.000 0.823 26 L CB 0.175 42.194 42.059 -0.067 0.000 1.099 26 L HN -0.049 nan 8.230 nan 0.000 0.483 27 P HA -0.029 nan 4.420 nan 0.000 0.245 27 P C 0.924 178.086 177.300 -0.229 0.000 1.203 27 P CA 0.830 63.818 63.100 -0.187 0.000 0.792 27 P CB 0.239 31.750 31.700 -0.315 0.000 0.997 28 Y N 0.270 120.551 120.300 -0.032 0.000 2.457 28 Y HA 0.094 4.644 4.550 0.000 0.000 0.292 28 Y C 0.912 176.795 175.900 -0.029 0.000 1.125 28 Y CA 0.830 58.914 58.100 -0.027 0.000 1.254 28 Y CB -0.098 38.349 38.460 -0.022 0.000 1.012 28 Y HN -0.149 nan 8.280 nan 0.000 0.555 29 T N -0.045 114.558 114.554 0.082 0.000 2.841 29 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 29 T C -0.451 174.225 174.700 -0.040 0.000 0.991 29 T CA -0.581 61.536 62.100 0.028 0.000 0.966 29 T CB 1.464 70.350 68.868 0.030 0.000 0.962 29 T HN -0.213 nan 8.240 nan 0.000 0.438 30 T N 5.309 119.827 114.554 -0.060 0.000 2.842 30 T HA 0.452 4.802 4.350 -0.000 0.000 0.308 30 T C -0.435 174.154 174.700 -0.185 0.000 1.041 30 T CA -0.581 61.432 62.100 -0.144 0.000 0.964 30 T CB 0.320 69.131 68.868 -0.095 0.000 0.972 30 T HN 0.329 nan 8.240 nan 0.000 0.460 31 K N 2.699 122.925 120.400 -0.289 0.000 2.468 31 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 31 K C -1.450 174.936 176.600 -0.356 0.000 0.932 31 K CA -0.813 55.347 56.287 -0.212 0.000 0.794 31 K CB 2.409 34.861 32.500 -0.079 0.000 1.241 31 K HN 0.427 nan 8.250 nan 0.000 0.428 32 Y N 0.295 120.603 120.300 0.014 0.000 2.387 32 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 32 Y C 0.071 175.978 175.900 0.011 0.000 1.133 32 Y CA -0.840 57.267 58.100 0.011 0.000 1.152 32 Y CB 1.708 40.175 38.460 0.012 0.000 1.215 32 Y HN 0.106 nan 8.280 nan 0.000 0.466 33 V N 4.749 124.761 119.914 0.162 0.000 2.378 33 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 33 V C -2.422 173.709 176.094 0.061 0.000 1.016 33 V CA -2.435 59.919 62.300 0.090 0.000 0.840 33 V CB 1.328 33.182 31.823 0.051 0.000 0.994 33 V HN 0.578 nan 8.190 nan 0.000 0.431 34 P HA 0.226 nan 4.420 nan 0.000 0.268 34 P C -0.749 176.414 177.300 -0.229 0.000 1.205 34 P CA -0.000 63.020 63.100 -0.133 0.000 0.771 34 P CB 0.469 32.090 31.700 -0.132 0.000 0.858 35 I N 4.194 124.588 120.570 -0.294 0.000 2.355 35 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 35 I C 1.030 176.973 176.117 -0.290 0.000 0.999 35 I CA -0.215 60.969 61.300 -0.192 0.000 1.163 35 I CB 1.105 39.066 38.000 -0.063 0.000 1.316 35 I HN 0.530 nan 8.210 nan 0.000 0.454 36 H N 3.052 122.175 119.070 0.089 0.000 2.800 36 H HA 0.156 4.712 4.556 -0.000 0.000 0.257 36 H C 0.718 176.105 175.328 0.099 0.000 0.967 36 H CA 0.495 56.597 56.048 0.091 0.000 1.192 36 H CB 1.505 31.318 29.762 0.085 0.000 1.441 36 H HN 0.609 nan 8.280 nan 0.000 0.461 37 T N -2.332 112.347 114.554 0.209 0.000 2.887 37 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 37 T C 1.291 176.096 174.700 0.174 0.000 1.087 37 T CA -0.719 61.493 62.100 0.187 0.000 1.009 37 T CB 1.412 70.395 68.868 0.191 0.000 1.203 37 T HN -0.071 nan 8.240 nan 0.000 0.518 38 I N 0.763 121.451 120.570 0.197 0.000 2.454 38 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 38 I C 1.944 178.223 176.117 0.271 0.000 1.156 38 I CA 1.203 62.633 61.300 0.216 0.000 1.433 38 I CB -0.319 37.831 38.000 0.250 0.000 1.082 38 I HN 0.694 nan 8.210 nan 0.000 0.432 39 D N 1.163 121.737 120.400 0.290 0.000 2.104 39 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 39 D C 1.650 178.108 176.300 0.262 0.000 0.994 39 D CA 1.493 55.684 54.000 0.319 0.000 0.830 39 D CB -0.325 40.607 40.800 0.220 0.000 0.959 39 D HN 0.381 nan 8.370 nan 0.000 0.452 40 D N 0.305 120.820 120.400 0.191 0.000 2.117 40 D HA -0.090 4.549 4.640 -0.000 0.000 0.198 40 D C 2.201 178.568 176.300 0.112 0.000 0.982 40 D CA 1.193 55.277 54.000 0.140 0.000 0.828 40 D CB -0.715 40.148 40.800 0.104 0.000 0.967 40 D HN 0.252 nan 8.370 nan 0.000 0.464 41 G N 0.120 108.986 108.800 0.110 0.000 2.459 41 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 41 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 41 G C 1.620 176.548 174.900 0.046 0.000 1.183 41 G CA 0.912 46.050 45.100 0.064 0.000 0.776 41 G HN 0.309 nan 8.290 nan 0.000 0.552 42 Y N 1.542 121.804 120.300 -0.063 0.000 2.114 42 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 42 Y C 3.178 179.029 175.900 -0.081 0.000 1.165 42 Y CA 2.227 60.224 58.100 -0.172 0.000 1.148 42 Y CB -0.392 37.843 38.460 -0.375 0.000 0.972 42 Y HN 0.261 nan 8.280 nan 0.000 0.504 43 S N -0.685 115.111 115.700 0.160 0.000 2.355 43 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 43 S C 2.130 176.718 174.600 -0.019 0.000 1.031 43 S CA 1.707 59.971 58.200 0.106 0.000 0.993 43 S CB -1.081 62.221 63.200 0.171 0.000 0.859 43 S HN 0.492 nan 8.310 nan 0.000 0.453 44 V N 0.065 119.972 119.914 -0.012 0.000 2.515 44 V HA 0.012 4.132 4.120 -0.000 0.000 0.250 44 V C 2.109 178.156 176.094 -0.078 0.000 1.058 44 V CA 1.649 63.931 62.300 -0.031 0.000 1.064 44 V CB -0.937 30.880 31.823 -0.010 0.000 0.675 44 V HN 0.549 nan 8.190 nan 0.000 0.461 45 I N 0.219 120.713 120.570 -0.126 0.000 2.193 45 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 45 I C 2.776 178.762 176.117 -0.218 0.000 1.084 45 I CA 2.124 63.325 61.300 -0.166 0.000 1.365 45 I CB -0.467 37.417 38.000 -0.193 0.000 1.064 45 I HN 0.255 nan 8.210 nan 0.000 0.410 46 K N 1.014 121.204 120.400 -0.349 0.000 2.097 46 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 46 K C 1.332 177.832 176.600 -0.166 0.000 1.049 46 K CA 1.361 57.443 56.287 -0.341 0.000 0.933 46 K CB 0.003 32.184 32.500 -0.532 0.000 0.717 46 K HN 0.445 nan 8.250 nan 0.000 0.442 50 V N 3.150 123.042 119.914 -0.037 0.000 2.483 50 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 50 V C -0.426 175.641 176.094 -0.044 0.000 1.035 50 V CA -0.445 61.834 62.300 -0.035 0.000 0.896 50 V CB 1.297 33.102 31.823 -0.030 0.000 0.986 50 V HN 0.321 nan 8.190 nan 0.000 0.447 51 R N 2.339 122.816 120.500 -0.039 0.000 2.781 51 R HA 0.918 5.258 4.340 -0.000 0.000 0.268 51 R C -0.226 176.054 176.300 -0.033 0.000 1.047 51 R CA -0.608 55.468 56.100 -0.041 0.000 0.925 51 R CB 0.495 30.769 30.300 -0.042 0.000 1.246 51 R HN 1.637 nan 8.270 nan 0.000 0.456 52 G N -0.997 107.784 108.800 -0.032 0.000 3.209 52 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 52 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 52 G C 0.479 175.364 174.900 -0.026 0.000 1.065 52 G CA 0.064 45.148 45.100 -0.026 0.000 0.812 52 G HN 1.145 nan 8.290 nan 0.000 0.573 53 A N 3.630 126.437 122.820 -0.022 0.000 1.873 53 A HA 0.068 4.387 4.320 -0.000 0.000 0.218 53 A C 0.727 178.300 177.584 -0.018 0.000 1.193 53 A CA 2.855 54.879 52.037 -0.021 0.000 0.629 53 A CB -1.072 17.919 19.000 -0.016 0.000 0.826 53 A HN 0.609 nan 8.150 nan 0.000 0.447 54 P HA -0.039 nan 4.420 nan 0.000 0.216 54 P C 1.724 179.011 177.300 -0.022 0.000 1.153 54 P CA 1.795 64.886 63.100 -0.015 0.000 0.844 54 P CB -0.151 31.543 31.700 -0.010 0.000 0.787 55 A N -0.521 122.286 122.820 -0.021 0.000 1.940 55 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 55 A C 2.199 179.764 177.584 -0.032 0.000 1.176 55 A CA 1.456 53.478 52.037 -0.024 0.000 0.631 55 A CB -1.705 17.284 19.000 -0.018 0.000 0.814 55 A HN 0.109 nan 8.150 nan 0.000 0.446 56 I N -0.259 120.291 120.570 -0.033 0.000 2.163 56 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 56 I C 2.988 179.085 176.117 -0.034 0.000 1.085 56 I CA 1.169 62.445 61.300 -0.041 0.000 1.347 56 I CB -0.372 37.600 38.000 -0.046 0.000 1.044 56 I HN 0.361 nan 8.210 nan 0.000 0.408 57 A N 0.829 123.634 122.820 -0.024 0.000 1.908 57 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 57 A C 2.284 179.857 177.584 -0.019 0.000 1.181 57 A CA 1.604 53.636 52.037 -0.009 0.000 0.627 57 A CB -0.794 18.207 19.000 0.003 0.000 0.818 57 A HN 0.390 nan 8.150 nan 0.000 0.445 58 I N -1.287 119.257 120.570 -0.045 0.000 2.163 58 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 58 I C 2.408 178.467 176.117 -0.095 0.000 1.081 58 I CA 1.206 62.456 61.300 -0.085 0.000 1.353 58 I CB -0.309 37.635 38.000 -0.092 0.000 1.054 58 I HN 0.222 nan 8.210 nan 0.000 0.407 59 V N 1.079 120.952 119.914 -0.068 0.000 2.407 59 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 59 V C 2.346 178.415 176.094 -0.042 0.000 1.055 59 V CA 2.381 64.645 62.300 -0.060 0.000 1.049 59 V CB -0.919 30.881 31.823 -0.038 0.000 0.662 59 V HN 0.554 nan 8.190 nan 0.000 0.455 60 G N -0.926 107.857 108.800 -0.028 0.000 2.459 60 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 60 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 60 G C 1.821 176.728 174.900 0.013 0.000 1.183 60 G CA 1.221 46.319 45.100 -0.004 0.000 0.776 60 G HN 0.541 nan 8.290 nan 0.000 0.552 61 S N 0.507 116.213 115.700 0.009 0.000 2.359 61 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 61 S C 2.347 176.933 174.600 -0.023 0.000 1.035 61 S CA 1.068 59.289 58.200 0.035 0.000 1.018 61 S CB -0.341 62.901 63.200 0.070 0.000 0.876 61 S HN 0.307 nan 8.310 nan 0.000 0.448 62 L N 1.730 122.887 121.223 -0.111 0.000 2.079 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 62 L C 2.775 179.612 176.870 -0.054 0.000 1.081 62 L CA 1.503 56.240 54.840 -0.171 0.000 0.752 62 L CB -0.819 41.075 42.059 -0.276 0.000 0.896 62 L HN 0.464 nan 8.230 nan 0.000 0.433 63 S N -0.789 114.905 115.700 -0.011 0.000 2.419 63 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 63 S C 1.858 176.506 174.600 0.080 0.000 1.016 63 S CA 1.193 59.419 58.200 0.043 0.000 0.974 63 S CB -0.602 62.634 63.200 0.059 0.000 0.786 63 S HN 0.194 nan 8.310 nan 0.000 0.492 64 V N 1.434 121.394 119.914 0.076 0.000 2.379 64 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 64 V C 2.490 178.630 176.094 0.077 0.000 1.044 64 V CA 1.544 63.912 62.300 0.113 0.000 1.036 64 V CB -0.892 31.013 31.823 0.136 0.000 0.664 64 V HN 0.466 nan 8.190 nan 0.000 0.453 65 L N 1.139 122.376 121.223 0.023 0.000 2.017 65 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 65 L C 2.781 179.683 176.870 0.054 0.000 1.073 65 L CA 2.917 57.760 54.840 0.005 0.000 0.745 65 L CB -1.161 40.901 42.059 0.004 0.000 0.894 65 L HN 0.612 nan 8.230 nan 0.000 0.432 66 T N -3.257 111.344 114.554 0.079 0.000 2.788 66 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 66 T C 1.759 176.533 174.700 0.122 0.000 1.044 66 T CA 1.381 63.553 62.100 0.120 0.000 1.139 66 T CB -0.552 68.393 68.868 0.128 0.000 0.867 66 T HN 0.540 nan 8.240 nan 0.000 0.454 67 E N 1.325 121.596 120.200 0.117 0.000 2.051 67 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 67 E C 2.390 179.026 176.600 0.060 0.000 0.991 67 E CA 1.681 58.153 56.400 0.120 0.000 0.799 67 E CB -0.321 29.478 29.700 0.164 0.000 0.748 67 E HN 0.542 nan 8.360 nan 0.000 0.449 68 V N -0.729 119.216 119.914 0.053 0.000 2.407 68 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 68 V C 2.114 178.177 176.094 -0.052 0.000 1.055 68 V CA 1.976 64.283 62.300 0.012 0.000 1.049 68 V CB -0.895 30.962 31.823 0.058 0.000 0.662 68 V HN 0.245 nan 8.190 nan 0.000 0.455 69 Q N -0.131 119.646 119.800 -0.038 0.000 2.123 69 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 69 Q C 2.250 178.184 176.000 -0.110 0.000 0.966 69 Q CA 1.618 57.346 55.803 -0.124 0.000 0.845 69 Q CB -0.280 28.452 28.738 -0.010 0.000 0.907 69 Q HN 0.620 nan 8.270 nan 0.000 0.439 70 L N 1.605 122.850 121.223 0.038 0.000 2.046 70 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 70 L C 2.161 179.047 176.870 0.027 0.000 1.077 70 L CA 1.510 56.401 54.840 0.084 0.000 0.747 70 L CB -0.458 41.664 42.059 0.105 0.000 0.896 70 L HN 0.321 nan 8.230 nan 0.000 0.432 71 I N -2.902 117.648 120.570 -0.033 0.000 2.546 71 I HA -0.193 3.977 4.170 -0.000 0.000 0.255 71 I C 2.411 178.479 176.117 -0.082 0.000 1.163 71 I CA 1.449 62.705 61.300 -0.072 0.000 1.457 71 I CB -0.665 37.202 38.000 -0.222 0.000 1.092 71 I HN 0.303 nan 8.210 nan 0.000 0.434 72 K N 0.886 121.206 120.400 -0.134 0.000 1.984 72 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 72 K C 2.267 178.800 176.600 -0.111 0.000 1.046 72 K CA 1.691 57.875 56.287 -0.171 0.000 0.934 72 K CB -0.284 32.038 32.500 -0.296 0.000 0.717 72 K HN 0.408 nan 8.250 nan 0.000 0.438 73 H N -0.518 118.549 119.070 -0.005 0.000 2.457 73 H HA -0.019 4.537 4.556 -0.000 0.000 0.294 73 H C 0.363 175.690 175.328 -0.001 0.000 1.064 73 H CA 0.938 56.984 56.048 -0.003 0.000 1.330 73 H CB 0.004 29.767 29.762 0.001 0.000 1.395 73 H HN 0.198 nan 8.280 nan 0.000 0.541 74 N N -0.198 118.568 118.700 0.110 0.000 2.653 74 N HA 0.072 4.812 4.740 -0.000 0.000 0.261 74 N C -2.332 173.208 175.510 0.050 0.000 1.216 74 N CA -1.532 51.560 53.050 0.071 0.000 0.784 74 N CB 1.142 39.669 38.487 0.067 0.000 1.327 74 N HN -0.129 nan 8.380 nan 0.000 0.539 75 P HA -0.058 nan 4.420 nan 0.000 0.231 75 P C 0.794 178.126 177.300 0.054 0.000 1.158 75 P CA 1.098 64.225 63.100 0.045 0.000 0.763 75 P CB 0.092 31.816 31.700 0.039 0.000 0.805 76 T N -4.606 109.976 114.554 0.046 0.000 3.040 76 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 76 T C 0.940 175.666 174.700 0.043 0.000 1.058 76 T CA -0.126 61.999 62.100 0.042 0.000 0.988 76 T CB -0.658 68.228 68.868 0.031 0.000 0.993 76 T HN 0.150 nan 8.240 nan 0.000 0.519 77 S N 1.667 117.397 115.700 0.049 0.000 2.576 77 S HA 0.089 4.559 4.470 -0.000 0.000 0.272 77 S C 0.585 175.220 174.600 0.059 0.000 1.352 77 S CA -0.375 57.854 58.200 0.048 0.000 1.021 77 S CB 0.517 63.748 63.200 0.052 0.000 0.887 77 S HN 0.159 nan 8.310 nan 0.000 0.542 78 D N 0.779 121.209 120.400 0.050 0.000 2.106 78 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 78 D C 1.985 178.326 176.300 0.069 0.000 0.997 78 D CA 1.403 55.432 54.000 0.048 0.000 0.834 78 D CB -0.727 40.096 40.800 0.038 0.000 0.956 78 D HN 0.409 nan 8.370 nan 0.000 0.448 79 V N 0.733 120.704 119.914 0.096 0.000 2.407 79 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 79 V C 2.124 178.359 176.094 0.235 0.000 1.055 79 V CA 2.181 64.569 62.300 0.146 0.000 1.049 79 V CB -0.519 31.408 31.823 0.172 0.000 0.662 79 V HN 0.204 nan 8.190 nan 0.000 0.455 80 A N 0.223 123.160 122.820 0.195 0.000 1.972 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 80 A C 2.374 180.106 177.584 0.247 0.000 1.169 80 A CA 2.409 54.588 52.037 0.236 0.000 0.635 80 A CB -1.178 17.894 19.000 0.119 0.000 0.810 80 A HN 0.795 nan 8.150 nan 0.000 0.446 81 T N -1.907 112.730 114.554 0.137 0.000 3.163 81 T HA 0.124 4.474 4.350 -0.000 0.000 0.260 81 T C 1.370 176.095 174.700 0.041 0.000 1.156 81 T CA 0.922 63.072 62.100 0.083 0.000 1.072 81 T CB -0.524 68.370 68.868 0.044 0.000 0.937 81 T HN 0.351 nan 8.240 nan 0.000 0.528 82 L N -1.079 120.159 121.223 0.025 0.000 2.492 82 L HA 0.281 4.621 4.340 -0.000 0.000 0.223 82 L C 0.082 176.774 176.870 -0.297 0.000 1.132 82 L CA 0.217 54.952 54.840 -0.174 0.000 0.850 82 L CB -0.277 41.599 42.059 -0.305 0.000 0.966 82 L HN 0.292 nan 8.230 nan 0.000 0.454 83 Y N -1.106 119.203 120.300 0.015 0.000 2.409 83 Y HA 0.269 4.819 4.550 -0.000 0.000 0.339 83 Y C 0.537 176.453 175.900 0.026 0.000 1.033 83 Y CA -0.779 57.335 58.100 0.024 0.000 1.094 83 Y CB 1.821 40.311 38.460 0.049 0.000 1.210 83 Y HN -0.285 nan 8.280 nan 0.000 0.456 84 S N 3.742 119.545 115.700 0.172 0.000 2.464 84 S HA 0.271 4.741 4.470 -0.000 0.000 0.313 84 S C 0.509 175.203 174.600 0.157 0.000 1.078 84 S CA -0.536 57.741 58.200 0.128 0.000 1.096 84 S CB -0.374 62.871 63.200 0.074 0.000 1.032 84 S HN 0.786 nan 8.310 nan 0.000 0.498 85 L N 4.598 125.910 121.223 0.148 0.000 2.395 85 L HA 0.089 4.429 4.340 -0.000 0.000 0.218 85 L C 2.341 179.282 176.870 0.118 0.000 1.130 85 L CA 0.291 55.214 54.840 0.137 0.000 0.826 85 L CB -0.256 41.854 42.059 0.086 0.000 0.941 85 L HN 0.584 nan 8.230 nan 0.000 0.451 86 V N -0.026 119.945 119.914 0.095 0.000 2.913 86 V HA -0.074 4.046 4.120 -0.000 0.000 0.260 86 V C 0.659 176.814 176.094 0.101 0.000 1.098 86 V CA 1.025 63.372 62.300 0.078 0.000 1.121 86 V CB -0.356 31.501 31.823 0.057 0.000 0.714 86 V HN 0.480 nan 8.190 nan 0.000 0.487 87 N N -0.647 118.132 118.700 0.131 0.000 2.531 87 N HA 0.060 4.800 4.740 -0.000 0.000 0.268 87 N C 0.322 175.963 175.510 0.219 0.000 1.023 87 N CA -0.616 52.520 53.050 0.142 0.000 0.896 87 N CB 0.677 39.216 38.487 0.086 0.000 1.233 87 N HN 0.486 nan 8.380 nan 0.000 0.512 88 W N 3.458 124.765 121.300 0.012 0.000 2.358 88 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 88 W C 1.110 177.629 176.519 0.001 0.000 1.208 88 W CA 0.990 58.339 57.345 0.006 0.000 1.274 88 W CB 0.448 29.906 29.460 -0.003 0.000 1.138 88 W HN 0.616 nan 8.180 nan 0.000 0.515 89 E N 0.433 120.570 120.200 -0.105 0.000 2.110 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 89 E C 2.255 178.731 176.600 -0.207 0.000 0.988 89 E CA 1.948 58.198 56.400 -0.251 0.000 0.804 89 E CB -0.548 29.086 29.700 -0.110 0.000 0.745 89 E HN -0.010 nan 8.360 nan 0.000 0.458 90 S N -0.934 114.714 115.700 -0.086 0.000 2.383 90 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 90 S C 1.889 176.463 174.600 -0.043 0.000 1.026 90 S CA 1.380 59.547 58.200 -0.055 0.000 0.981 90 S CB -0.330 62.869 63.200 -0.002 0.000 0.818 90 S HN 0.381 nan 8.310 nan 0.000 0.472 91 T N 2.002 116.557 114.554 0.003 0.000 2.708 91 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 91 T C 1.786 176.443 174.700 -0.071 0.000 1.037 91 T CA 1.115 63.289 62.100 0.123 0.000 1.146 91 T CB -0.170 68.849 68.868 0.252 0.000 0.865 91 T HN 0.359 nan 8.240 nan 0.000 0.435 92 K N 0.394 120.517 120.400 -0.462 0.000 2.103 92 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 92 K C 2.565 178.996 176.600 -0.281 0.000 1.048 92 K CA 1.396 57.341 56.287 -0.569 0.000 0.930 92 K CB -0.277 31.726 32.500 -0.829 0.000 0.716 92 K HN 0.235 nan 8.250 nan 0.000 0.444 93 T N 0.730 115.153 114.554 -0.218 0.000 2.708 93 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 93 T C 1.916 176.551 174.700 -0.109 0.000 1.037 93 T CA 1.214 63.225 62.100 -0.147 0.000 1.146 93 T CB -0.072 68.719 68.868 -0.127 0.000 0.865 93 T HN -0.043 nan 8.240 nan 0.000 0.435 94 V N 1.516 121.370 119.914 -0.100 0.000 2.379 94 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 94 V C 2.483 178.551 176.094 -0.043 0.000 1.044 94 V CA 0.944 63.150 62.300 -0.156 0.000 1.036 94 V CB -0.562 31.024 31.823 -0.395 0.000 0.664 94 V HN 0.328 nan 8.190 nan 0.000 0.453 95 L N 0.607 121.901 121.223 0.119 0.000 2.013 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 95 L C 2.346 179.249 176.870 0.054 0.000 1.073 95 L CA 1.919 56.855 54.840 0.159 0.000 0.753 95 L CB -1.736 40.374 42.059 0.086 0.000 0.890 95 L HN 0.404 nan 8.230 nan 0.000 0.432 96 N N -0.242 118.441 118.700 -0.028 0.000 2.120 96 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 96 N C 1.871 177.381 175.510 -0.000 0.000 1.024 96 N CA 1.112 54.143 53.050 -0.033 0.000 0.852 96 N CB -0.078 38.363 38.487 -0.077 0.000 1.003 96 N HN 0.358 nan 8.380 nan 0.000 0.424 97 K N 1.055 121.445 120.400 -0.016 0.000 2.063 97 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 97 K C 1.899 178.531 176.600 0.055 0.000 1.048 97 K CA 0.989 57.274 56.287 -0.005 0.000 0.928 97 K CB 0.167 32.634 32.500 -0.056 0.000 0.713 97 K HN 0.037 nan 8.250 nan 0.000 0.442 98 R N 0.548 121.090 120.500 0.069 0.000 2.115 98 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 98 R C 2.321 178.748 176.300 0.211 0.000 1.111 98 R CA 0.927 57.129 56.100 0.170 0.000 0.976 98 R CB -0.494 29.911 30.300 0.175 0.000 0.870 98 R HN 0.326 nan 8.270 nan 0.000 0.445 99 L N 0.742 122.048 121.223 0.139 0.000 2.093 99 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 99 L C 1.726 178.654 176.870 0.096 0.000 1.085 99 L CA 1.164 56.071 54.840 0.113 0.000 0.755 99 L CB -0.469 41.638 42.059 0.080 0.000 0.904 99 L HN 0.050 nan 8.230 nan 0.000 0.435 100 D N -0.141 120.315 120.400 0.095 0.000 2.144 100 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 100 D C 1.848 178.232 176.300 0.140 0.000 0.984 100 D CA 1.071 55.124 54.000 0.089 0.000 0.834 100 D CB -0.225 40.615 40.800 0.067 0.000 0.955 100 D HN 0.188 nan 8.370 nan 0.000 0.465 101 F N 1.613 121.573 119.950 0.018 0.000 2.075 101 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 101 F C 2.087 177.961 175.800 0.123 0.000 1.113 101 F CA 0.869 58.873 58.000 0.006 0.000 1.218 101 F CB -0.721 38.234 39.000 -0.075 0.000 0.984 101 F HN -0.072 nan 8.300 nan 0.000 0.472 102 L N 0.384 121.555 121.223 -0.087 0.000 2.043 102 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 102 L C 2.269 179.115 176.870 -0.039 0.000 1.075 102 L CA 1.782 56.567 54.840 -0.092 0.000 0.752 102 L CB -1.322 40.755 42.059 0.029 0.000 0.891 102 L HN 0.356 nan 8.230 nan 0.000 0.432 103 L N -0.416 120.809 121.223 0.003 0.000 2.129 103 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 103 L C 2.640 179.509 176.870 -0.002 0.000 1.087 103 L CA 2.128 56.970 54.840 0.004 0.000 0.757 103 L CB -0.848 41.225 42.059 0.023 0.000 0.896 103 L HN 0.643 nan 8.230 nan 0.000 0.434 104 S N -1.940 113.777 115.700 0.027 0.000 2.561 104 S HA -0.086 4.383 4.470 -0.000 0.000 0.225 104 S C 2.041 176.662 174.600 0.035 0.000 0.977 104 S CA 0.555 58.793 58.200 0.063 0.000 0.926 104 S CB -0.775 62.504 63.200 0.132 0.000 0.769 104 S HN 0.663 nan 8.310 nan 0.000 0.533 105 S N 2.288 117.937 115.700 -0.084 0.000 2.389 105 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 105 S C 0.854 175.295 174.600 -0.265 0.000 1.048 105 S CA 0.596 58.531 58.200 -0.442 0.000 1.117 105 S CB -0.549 62.320 63.200 -0.550 0.000 1.020 105 S HN 0.662 nan 8.310 nan 0.000 0.430 106 R N 1.127 121.530 120.500 -0.162 0.000 2.510 106 R HA 0.353 4.693 4.340 -0.000 0.000 0.287 106 R C -2.381 173.881 176.300 -0.063 0.000 1.084 106 R CA -1.292 54.745 56.100 -0.105 0.000 0.934 106 R CB 2.013 32.246 30.300 -0.111 0.000 1.201 106 R HN 0.281 nan 8.270 nan 0.000 0.431 107 P HA 0.012 nan 4.420 nan 0.000 0.226 107 P C 0.720 178.007 177.300 -0.021 0.000 1.161 107 P CA 0.792 63.878 63.100 -0.023 0.000 0.804 107 P CB 0.578 32.270 31.700 -0.013 0.000 0.829 108 T N 0.425 114.965 114.554 -0.024 0.000 2.770 108 T HA 0.144 4.494 4.350 -0.000 0.000 0.258 108 T C 1.182 175.871 174.700 -0.018 0.000 1.039 108 T CA 0.852 62.940 62.100 -0.019 0.000 1.143 108 T CB -0.663 68.194 68.868 -0.019 0.000 0.866 108 T HN 0.156 nan 8.240 nan 0.000 0.428 109 A N 1.162 123.969 122.820 -0.022 0.000 2.477 109 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 109 A C 1.375 178.951 177.584 -0.014 0.000 1.078 109 A CA -0.266 51.760 52.037 -0.018 0.000 0.770 109 A CB 0.335 19.322 19.000 -0.022 0.000 1.011 109 A HN 0.241 nan 8.150 nan 0.000 0.494 110 V N 2.818 122.726 119.914 -0.009 0.000 3.506 110 V HA -0.067 4.053 4.120 -0.000 0.000 0.263 110 V C 1.629 177.725 176.094 0.002 0.000 1.203 110 V CA 1.655 63.953 62.300 -0.003 0.000 1.133 110 V CB -1.036 30.786 31.823 -0.001 0.000 0.802 110 V HN 0.948 nan 8.190 nan 0.000 0.459 111 N N 0.636 119.337 118.700 0.001 0.000 2.094 111 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 111 N C 1.542 177.062 175.510 0.016 0.000 1.023 111 N CA 1.927 54.982 53.050 0.008 0.000 0.857 111 N CB -0.507 37.982 38.487 0.002 0.000 1.013 111 N HN 0.462 nan 8.380 nan 0.000 0.426 112 L N 0.426 121.652 121.223 0.005 0.000 1.989 112 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 112 L C 2.298 179.179 176.870 0.018 0.000 1.071 112 L CA 1.686 56.531 54.840 0.008 0.000 0.749 112 L CB -1.298 40.754 42.059 -0.012 0.000 0.890 112 L HN 0.172 nan 8.230 nan 0.000 0.431 113 S N -0.495 115.211 115.700 0.010 0.000 2.365 113 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 113 S C 1.915 176.526 174.600 0.018 0.000 1.039 113 S CA 1.704 59.911 58.200 0.012 0.000 1.033 113 S CB -0.463 62.740 63.200 0.006 0.000 0.887 113 S HN 0.644 nan 8.310 nan 0.000 0.447 114 N N 1.095 119.809 118.700 0.023 0.000 2.120 114 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 114 N C 1.997 177.538 175.510 0.052 0.000 1.024 114 N CA 1.426 54.496 53.050 0.032 0.000 0.852 114 N CB -0.898 37.610 38.487 0.035 0.000 1.003 114 N HN 0.352 nan 8.380 nan 0.000 0.424 115 S N 0.844 116.591 115.700 0.078 0.000 2.368 115 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 115 S C 2.044 176.666 174.600 0.037 0.000 1.029 115 S CA 0.560 58.841 58.200 0.135 0.000 0.988 115 S CB -0.118 63.194 63.200 0.185 0.000 0.838 115 S HN 0.251 nan 8.310 nan 0.000 0.462 116 L N 0.895 122.136 121.223 0.031 0.000 2.141 116 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 116 L C 2.254 179.116 176.870 -0.013 0.000 1.094 116 L CA 0.652 55.501 54.840 0.015 0.000 0.763 116 L CB -0.663 41.413 42.059 0.029 0.000 0.908 116 L HN 0.201 nan 8.230 nan 0.000 0.437 117 V N 0.204 120.109 119.914 -0.014 0.000 2.295 117 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 117 V C 2.560 178.620 176.094 -0.057 0.000 1.049 117 V CA 2.071 64.356 62.300 -0.025 0.000 1.024 117 V CB -0.378 31.438 31.823 -0.011 0.000 0.648 117 V HN 0.445 nan 8.190 nan 0.000 0.447 118 E N 0.467 120.610 120.200 -0.094 0.000 2.110 118 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 118 E C 1.921 178.357 176.600 -0.274 0.000 0.988 118 E CA 1.562 57.849 56.400 -0.188 0.000 0.804 118 E CB -0.373 29.185 29.700 -0.237 0.000 0.745 118 E HN 0.616 nan 8.360 nan 0.000 0.458 119 I N 0.327 120.737 120.570 -0.268 0.000 2.315 119 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 119 I C 2.349 178.480 176.117 0.023 0.000 1.117 119 I CA 1.114 62.342 61.300 -0.120 0.000 1.404 119 I CB -0.240 37.751 38.000 -0.015 0.000 1.071 119 I HN 0.073 nan 8.210 nan 0.000 0.419 120 K N 0.587 120.975 120.400 -0.020 0.000 2.097 120 K HA -0.151 4.168 4.320 -0.000 0.000 0.206 120 K C 1.889 178.460 176.600 -0.048 0.000 1.049 120 K CA 1.246 57.508 56.287 -0.041 0.000 0.933 120 K CB -0.225 32.252 32.500 -0.040 0.000 0.717 120 K HN 0.309 nan 8.250 nan 0.000 0.442 121 N N 1.256 119.933 118.700 -0.039 0.000 2.120 121 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 121 N C 1.883 177.396 175.510 0.004 0.000 1.024 121 N CA 1.108 54.143 53.050 -0.025 0.000 0.852 121 N CB -0.249 38.221 38.487 -0.028 0.000 1.003 121 N HN 0.164 nan 8.380 nan 0.000 0.424 122 I N 0.531 121.115 120.570 0.024 0.000 2.286 122 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 122 I C 2.164 178.382 176.117 0.169 0.000 1.115 122 I CA 0.569 61.939 61.300 0.116 0.000 1.392 122 I CB -0.107 37.982 38.000 0.148 0.000 1.065 122 I HN 0.068 nan 8.210 nan 0.000 0.418 123 L N 0.793 122.045 121.223 0.049 0.000 2.056 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 123 L C 2.354 179.156 176.870 -0.113 0.000 1.078 123 L CA 1.875 56.554 54.840 -0.269 0.000 0.749 123 L CB -0.639 41.070 42.059 -0.584 0.000 0.901 123 L HN 0.049 nan 8.230 nan 0.000 0.433 124 K N -0.580 119.776 120.400 -0.074 0.000 2.147 124 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 124 K C 1.804 178.421 176.600 0.029 0.000 1.049 124 K CA 1.449 57.711 56.287 -0.041 0.000 0.936 124 K CB -0.163 32.313 32.500 -0.040 0.000 0.722 124 K HN 0.590 nan 8.250 nan 0.000 0.446 125 S N -0.404 115.332 115.700 0.059 0.000 2.634 125 S HA 0.117 4.587 4.470 -0.000 0.000 0.221 125 S C 0.357 175.035 174.600 0.130 0.000 0.952 125 S CA -0.533 57.718 58.200 0.084 0.000 0.930 125 S CB 0.409 63.651 63.200 0.070 0.000 0.780 125 S HN -0.115 nan 8.310 nan 0.000 0.498 126 S N 2.170 117.984 115.700 0.190 0.000 2.442 126 S HA 0.394 4.864 4.470 -0.000 0.000 0.297 126 S C 1.080 175.861 174.600 0.302 0.000 1.131 126 S CA -0.461 57.887 58.200 0.247 0.000 1.092 126 S CB 1.585 64.998 63.200 0.355 0.000 0.998 126 S HN 0.609 nan 8.310 nan 0.000 0.478 127 S N 1.955 117.709 115.700 0.090 0.000 2.461 127 S HA 0.057 4.527 4.470 -0.000 0.000 0.228 127 S C 0.159 174.472 174.600 -0.478 0.000 1.005 127 S CA 0.470 58.672 58.200 0.003 0.000 0.942 127 S CB -0.489 62.694 63.200 -0.030 0.000 0.776 127 S HN 0.844 nan 8.310 nan 0.000 0.514 128 D N -1.504 118.391 120.400 -0.841 0.000 2.692 128 D HA 0.309 4.949 4.640 -0.000 0.000 0.290 128 D C 0.210 175.688 176.300 -1.371 0.000 1.281 128 D CA -0.815 52.194 54.000 -1.651 0.000 0.804 128 D CB 0.211 40.537 40.800 -0.790 0.000 1.331 128 D HN -0.076 nan 8.370 nan 0.000 0.432 129 L N 0.524 121.008 121.223 -1.232 0.000 2.079 129 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 129 L C 2.073 178.852 176.870 -0.152 0.000 1.081 129 L CA 1.939 56.540 54.840 -0.399 0.000 0.752 129 L CB -0.434 41.553 42.059 -0.120 0.000 0.896 129 L HN 0.644 nan 8.230 nan 0.000 0.433 130 K N -0.775 119.497 120.400 -0.214 0.000 2.097 130 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 130 K C 1.973 178.527 176.600 -0.077 0.000 1.050 130 K CA 1.237 57.448 56.287 -0.127 0.000 0.938 130 K CB -0.213 32.209 32.500 -0.130 0.000 0.718 130 K HN 0.404 nan 8.250 nan 0.000 0.442 131 A N 0.681 123.448 122.820 -0.088 0.000 1.898 131 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 131 A C 1.984 179.631 177.584 0.105 0.000 1.181 131 A CA 1.114 53.147 52.037 -0.007 0.000 0.620 131 A CB -0.827 18.160 19.000 -0.021 0.000 0.819 131 A HN 0.498 nan 8.150 nan 0.000 0.442 132 F N 1.558 121.496 119.950 -0.022 0.000 2.095 132 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 132 F C 1.940 177.782 175.800 0.069 0.000 1.104 132 F CA 1.860 59.903 58.000 0.073 0.000 1.232 132 F CB -0.517 38.588 39.000 0.175 0.000 0.987 132 F HN 0.376 nan 8.300 nan 0.000 0.475 133 D N -0.037 120.322 120.400 -0.070 0.000 2.137 133 D HA -0.198 4.442 4.640 -0.000 0.000 0.189 133 D C 2.471 178.719 176.300 -0.087 0.000 0.998 133 D CA 2.055 55.964 54.000 -0.151 0.000 0.839 133 D CB -1.087 39.663 40.800 -0.084 0.000 0.962 133 D HN 0.368 nan 8.370 nan 0.000 0.446 134 G N -0.665 108.118 108.800 -0.029 0.000 2.422 134 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 134 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 134 G C 1.916 176.871 174.900 0.091 0.000 1.146 134 G CA 1.192 46.305 45.100 0.022 0.000 0.769 134 G HN 0.349 nan 8.290 nan 0.000 0.547 135 S N -0.035 115.700 115.700 0.060 0.000 2.395 135 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 135 S C 2.093 176.739 174.600 0.078 0.000 1.027 135 S CA 0.688 58.945 58.200 0.095 0.000 0.965 135 S CB -0.146 63.131 63.200 0.128 0.000 0.812 135 S HN 0.239 nan 8.310 nan 0.000 0.482 136 L N 0.965 122.141 121.223 -0.079 0.000 2.056 136 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 136 L C 1.959 178.862 176.870 0.055 0.000 1.078 136 L CA 1.694 56.468 54.840 -0.111 0.000 0.749 136 L CB -1.001 40.748 42.059 -0.516 0.000 0.901 136 L HN 0.375 nan 8.230 nan 0.000 0.433 137 Y N 0.547 120.824 120.300 -0.038 0.000 2.114 137 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 137 Y C 2.371 178.311 175.900 0.067 0.000 1.165 137 Y CA 2.303 60.426 58.100 0.039 0.000 1.148 137 Y CB -0.315 38.171 38.460 0.044 0.000 0.972 137 Y HN 0.363 nan 8.280 nan 0.000 0.504 138 N N -0.602 118.192 118.700 0.157 0.000 2.142 138 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 138 N C 1.735 177.239 175.510 -0.010 0.000 1.023 138 N CA 1.646 54.730 53.050 0.057 0.000 0.852 138 N CB -1.124 37.448 38.487 0.141 0.000 0.998 138 N HN 0.563 nan 8.380 nan 0.000 0.424 139 Y N 2.501 122.778 120.300 -0.038 0.000 2.097 139 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 139 Y C 2.368 178.218 175.900 -0.084 0.000 1.152 139 Y CA 1.872 59.947 58.100 -0.042 0.000 1.136 139 Y CB -0.568 37.882 38.460 -0.017 0.000 0.975 139 Y HN -0.054 nan 8.280 nan 0.000 0.498 140 V N -2.256 117.488 119.914 -0.284 0.000 2.427 140 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 140 V C 2.316 178.184 176.094 -0.378 0.000 1.051 140 V CA 1.697 63.747 62.300 -0.416 0.000 1.048 140 V CB -1.719 29.922 31.823 -0.303 0.000 0.666 140 V HN 0.573 nan 8.190 nan 0.000 0.456 141 C N 0.723 119.840 119.300 -0.306 0.000 2.413 141 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 141 C C 2.835 177.715 174.990 -0.183 0.000 1.248 141 C CA 1.824 60.724 59.018 -0.198 0.000 1.742 141 C CB -1.155 26.406 27.740 -0.298 0.000 2.017 141 C HN 0.696 nan 8.230 nan 0.000 0.481 142 E N -0.002 120.059 120.200 -0.232 0.000 2.112 142 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 142 E C 1.984 178.442 176.600 -0.237 0.000 0.979 142 E CA 0.623 56.909 56.400 -0.190 0.000 0.814 142 E CB -0.258 29.355 29.700 -0.144 0.000 0.762 142 E HN 0.497 nan 8.360 nan 0.000 0.460 143 L N 1.353 122.322 121.223 -0.423 0.000 1.997 143 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 143 L C 2.048 178.795 176.870 -0.204 0.000 1.074 143 L CA 1.768 56.384 54.840 -0.373 0.000 0.763 143 L CB -0.285 41.439 42.059 -0.558 0.000 0.890 143 L HN 0.118 nan 8.230 nan 0.000 0.434 144 I N -0.656 119.802 120.570 -0.187 0.000 2.202 144 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 144 I C 2.032 178.112 176.117 -0.061 0.000 1.091 144 I CA 1.387 62.628 61.300 -0.099 0.000 1.368 144 I CB -0.539 37.425 38.000 -0.061 0.000 1.058 144 I HN 0.288 nan 8.210 nan 0.000 0.410 145 D N 0.684 121.044 120.400 -0.067 0.000 2.144 145 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 145 D C 2.113 178.385 176.300 -0.047 0.000 0.978 145 D CA 1.160 55.132 54.000 -0.046 0.000 0.833 145 D CB -0.183 40.589 40.800 -0.047 0.000 0.961 145 D HN 0.389 nan 8.370 nan 0.000 0.470 146 E N 0.151 120.314 120.200 -0.061 0.000 2.152 146 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 146 E C 1.500 178.079 176.600 -0.036 0.000 0.983 146 E CA 0.707 57.080 56.400 -0.046 0.000 0.818 146 E CB 0.041 29.712 29.700 -0.049 0.000 0.758 146 E HN 0.264 nan 8.360 nan 0.000 0.467 147 D N 0.459 120.834 120.400 -0.041 0.000 2.104 147 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 147 D C 1.925 178.223 176.300 -0.002 0.000 0.994 147 D CA 0.798 54.785 54.000 -0.021 0.000 0.830 147 D CB 0.064 40.847 40.800 -0.028 0.000 0.959 147 D HN 0.026 nan 8.370 nan 0.000 0.452 148 L N 0.398 121.617 121.223 -0.005 0.000 2.027 148 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 148 L C 2.133 178.985 176.870 -0.029 0.000 1.074 148 L CA 2.158 57.000 54.840 0.003 0.000 0.745 148 L CB -1.058 41.001 42.059 -0.000 0.000 0.898 148 L HN 0.114 nan 8.230 nan 0.000 0.433 149 A N -0.560 122.237 122.820 -0.039 0.000 1.898 149 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 149 A C 2.058 179.614 177.584 -0.046 0.000 1.181 149 A CA 1.695 53.699 52.037 -0.055 0.000 0.620 149 A CB -0.734 18.240 19.000 -0.043 0.000 0.819 149 A HN 0.595 nan 8.150 nan 0.000 0.442 150 N N 0.840 119.527 118.700 -0.023 0.000 2.244 150 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 150 N C 0.464 175.982 175.510 0.014 0.000 1.016 150 N CA 0.503 53.548 53.050 -0.007 0.000 0.866 150 N CB -0.555 37.930 38.487 -0.003 0.000 0.980 150 N HN 0.444 nan 8.380 nan 0.000 0.430 156 D N 1.578 122.051 120.400 0.121 0.000 2.117 156 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 156 D C 2.227 178.581 176.300 0.090 0.000 0.987 156 D CA 1.017 55.073 54.000 0.093 0.000 0.829 156 D CB -0.083 40.748 40.800 0.051 0.000 0.961 156 D HN 0.197 nan 8.370 nan 0.000 0.460 157 N N 0.481 119.226 118.700 0.076 0.000 2.069 157 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 157 N C 1.931 177.506 175.510 0.109 0.000 1.031 157 N CA 1.521 54.617 53.050 0.076 0.000 0.852 157 N CB -0.798 37.713 38.487 0.041 0.000 1.018 157 N HN 0.269 nan 8.380 nan 0.000 0.423 158 G N 0.286 109.144 108.800 0.097 0.000 2.402 158 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 158 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 158 G C 1.652 176.653 174.900 0.169 0.000 1.162 158 G CA 1.195 46.366 45.100 0.118 0.000 0.777 158 G HN 0.469 nan 8.290 nan 0.000 0.539 159 A N 1.093 124.004 122.820 0.151 0.000 1.858 159 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 159 A C 2.213 179.885 177.584 0.145 0.000 1.190 159 A CA 2.284 54.416 52.037 0.159 0.000 0.617 159 A CB -0.532 18.559 19.000 0.151 0.000 0.827 159 A HN 0.431 nan 8.150 nan 0.000 0.443 160 K N -1.778 118.700 120.400 0.129 0.000 2.063 160 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 160 K C 1.927 178.591 176.600 0.106 0.000 1.048 160 K CA 1.990 58.339 56.287 0.105 0.000 0.928 160 K CB -0.498 32.058 32.500 0.095 0.000 0.713 160 K HN 0.489 nan 8.250 nan 0.000 0.442 161 Y N 0.873 121.190 120.300 0.028 0.000 2.097 161 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 161 Y C 2.000 177.899 175.900 -0.003 0.000 1.152 161 Y CA 1.853 59.960 58.100 0.012 0.000 1.136 161 Y CB -0.386 38.080 38.460 0.009 0.000 0.975 161 Y HN 0.173 nan 8.280 nan 0.000 0.498 162 L N -0.090 121.184 121.223 0.086 0.000 2.017 162 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 162 L C 2.153 178.949 176.870 -0.124 0.000 1.073 162 L CA 1.549 56.361 54.840 -0.048 0.000 0.745 162 L CB -0.969 41.097 42.059 0.011 0.000 0.894 162 L HN 0.267 nan 8.230 nan 0.000 0.432 163 I N -0.184 120.376 120.570 -0.016 0.000 2.163 163 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 163 I C 2.370 178.459 176.117 -0.047 0.000 1.085 163 I CA 1.412 62.720 61.300 0.014 0.000 1.347 163 I CB -1.500 36.553 38.000 0.088 0.000 1.044 163 I HN 0.394 nan 8.210 nan 0.000 0.408 164 D N 0.844 121.191 120.400 -0.087 0.000 2.127 164 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 164 D C 2.317 178.505 176.300 -0.187 0.000 1.000 164 D CA 1.697 55.615 54.000 -0.136 0.000 0.839 164 D CB 0.109 40.794 40.800 -0.191 0.000 0.955 164 D HN 0.134 nan 8.370 nan 0.000 0.446 165 V N 1.228 120.955 119.914 -0.312 0.000 2.343 165 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 165 V C 2.732 178.725 176.094 -0.170 0.000 1.051 165 V CA 1.120 63.248 62.300 -0.287 0.000 1.036 165 V CB -0.453 31.145 31.823 -0.375 0.000 0.654 165 V HN 0.223 nan 8.190 nan 0.000 0.451 166 L N -0.727 120.399 121.223 -0.161 0.000 2.017 166 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 166 L C 2.710 179.596 176.870 0.027 0.000 1.073 166 L CA 1.748 56.536 54.840 -0.085 0.000 0.745 166 L CB -0.624 41.366 42.059 -0.115 0.000 0.894 166 L HN 0.338 nan 8.230 nan 0.000 0.432 167 Q N -0.017 119.789 119.800 0.010 0.000 2.096 167 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 167 Q C 2.262 178.264 176.000 0.004 0.000 0.982 167 Q CA 1.552 57.369 55.803 0.023 0.000 0.850 167 Q CB 0.009 28.754 28.738 0.011 0.000 0.901 167 Q HN 0.424 nan 8.270 nan 0.000 0.422 168 K N 0.377 120.761 120.400 -0.026 0.000 2.097 168 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 168 K C 1.225 177.817 176.600 -0.014 0.000 1.049 168 K CA 1.164 57.434 56.287 -0.028 0.000 0.933 168 K CB 0.028 32.496 32.500 -0.054 0.000 0.717 168 K HN 0.161 nan 8.250 nan 0.000 0.442 169 D N -0.695 119.700 120.400 -0.009 0.000 2.363 169 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 169 D C 1.015 177.344 176.300 0.047 0.000 1.020 169 D CA 0.809 54.815 54.000 0.008 0.000 0.892 169 D CB 0.542 41.337 40.800 -0.009 0.000 0.900 169 D HN 0.445 nan 8.370 nan 0.000 0.531 170 G N 0.653 109.485 108.800 0.052 0.000 2.176 170 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 170 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 170 G C 0.161 175.108 174.900 0.079 0.000 0.979 170 G CA -0.240 44.889 45.100 0.049 0.000 0.641 170 G HN 0.349 nan 8.290 nan 0.000 0.530 171 F N 1.557 121.491 119.950 -0.027 0.000 2.467 171 F HA 0.588 5.115 4.527 -0.000 0.000 0.362 171 F C 1.239 177.044 175.800 0.008 0.000 1.090 171 F CA 0.183 58.175 58.000 -0.014 0.000 1.202 171 F CB 0.793 39.768 39.000 -0.042 0.000 1.113 171 F HN -0.008 nan 8.300 nan 0.000 0.541 172 K N 3.244 123.347 120.400 -0.495 0.000 2.520 172 K HA 0.167 4.487 4.320 -0.000 0.000 0.206 172 K C -0.703 175.713 176.600 -0.307 0.000 1.122 172 K CA -0.323 55.812 56.287 -0.253 0.000 1.045 172 K CB 0.564 32.968 32.500 -0.159 0.000 0.932 172 K HN 0.509 nan 8.250 nan 0.000 0.571 173 D N 1.368 121.362 120.400 -0.678 0.000 2.569 173 D HA 0.100 4.740 4.640 -0.000 0.000 0.266 173 D C -0.410 175.932 176.300 0.070 0.000 1.164 173 D CA -0.482 53.315 54.000 -0.339 0.000 1.071 173 D CB 0.866 41.413 40.800 -0.422 0.000 1.183 173 D HN -0.042 nan 8.370 nan 0.000 0.613 174 E N -0.215 120.050 120.200 0.108 0.000 2.413 174 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 174 E C -0.905 175.931 176.600 0.393 0.000 1.015 174 E CA 0.064 56.563 56.400 0.164 0.000 0.916 174 E CB 0.302 30.045 29.700 0.072 0.000 0.947 174 E HN 0.257 nan 8.360 nan 0.000 0.440 175 F N 1.186 121.292 119.950 0.261 0.000 2.629 175 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 175 F C -0.966 174.898 175.800 0.107 0.000 1.081 175 F CA -1.121 56.998 58.000 0.197 0.000 0.954 175 F CB 0.942 40.006 39.000 0.107 0.000 1.337 175 F HN 0.364 nan 8.300 nan 0.000 0.474 176 A N 0.944 123.931 122.820 0.279 0.000 2.350 176 A HA 0.916 5.236 4.320 -0.000 0.000 0.318 176 A C -0.884 176.841 177.584 0.235 0.000 1.132 176 A CA -0.318 51.807 52.037 0.146 0.000 0.811 176 A CB 1.595 20.644 19.000 0.082 0.000 1.313 176 A HN 1.810 nan 8.150 nan 0.000 0.454 177 V N -1.119 118.877 119.914 0.137 0.000 3.040 177 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 177 V C -0.808 175.316 176.094 0.050 0.000 1.115 177 V CA -0.861 61.511 62.300 0.120 0.000 0.998 177 V CB 1.383 33.295 31.823 0.147 0.000 1.042 177 V HN 0.790 nan 8.190 nan 0.000 0.433 178 L N 2.214 123.458 121.223 0.035 0.000 2.331 178 L HA 0.860 5.200 4.340 -0.000 0.000 0.275 178 L C 0.241 177.115 176.870 0.006 0.000 1.022 178 L CA -0.035 54.813 54.840 0.012 0.000 0.812 178 L CB 2.030 44.093 42.059 0.008 0.000 1.257 178 L HN 1.039 nan 8.230 nan 0.000 0.435 179 T N 2.310 116.860 114.554 -0.007 0.000 2.816 179 T HA 0.650 5.000 4.350 -0.000 0.000 0.299 179 T C -1.572 173.117 174.700 -0.017 0.000 1.230 179 T CA -0.405 61.688 62.100 -0.012 0.000 1.007 179 T CB 1.649 70.507 68.868 -0.017 0.000 1.289 179 T HN 0.479 nan 8.240 nan 0.000 0.508 180 I N 1.571 122.130 120.570 -0.018 0.000 2.828 180 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 180 I C 0.412 176.515 176.117 -0.023 0.000 1.101 180 I CA -0.162 61.126 61.300 -0.019 0.000 1.031 180 I CB 1.551 39.541 38.000 -0.015 0.000 1.231 180 I HN 1.170 nan 8.210 nan 0.000 0.427 181 C N 3.813 123.099 119.300 -0.024 0.000 0.168 181 C HA -0.223 4.237 4.460 -0.000 0.000 0.017 181 C C -0.610 174.361 174.990 -0.031 0.000 0.171 181 C CA 0.191 59.193 59.018 -0.025 0.000 0.499 181 C CB -1.247 26.479 27.740 -0.023 0.000 3.212 181 C HN 1.026 nan 8.230 nan 0.000 1.118 182 N N 0.367 119.048 118.700 -0.032 0.000 2.399 182 N HA 0.503 5.243 4.740 -0.000 0.000 0.284 182 N C -0.148 175.342 175.510 -0.034 0.000 1.025 182 N CA 0.500 53.528 53.050 -0.037 0.000 0.885 182 N CB 1.656 40.120 38.487 -0.038 0.000 1.339 182 N HN 1.002 nan 8.380 nan 0.000 0.487 183 T N -0.128 114.403 114.554 -0.038 0.000 3.393 183 T HA 0.345 4.695 4.350 -0.000 0.000 0.298 183 T C 0.784 175.459 174.700 -0.041 0.000 1.004 183 T CA -0.431 61.649 62.100 -0.032 0.000 0.956 183 T CB 0.313 69.164 68.868 -0.027 0.000 1.182 183 T HN 0.381 nan 8.240 nan 0.000 0.497 184 G N 1.294 110.063 108.800 -0.051 0.000 2.829 184 G HA2 0.420 4.380 3.960 -0.000 0.000 0.173 184 G HA3 0.420 4.380 3.960 -0.000 0.000 0.173 184 G C 0.974 175.854 174.900 -0.034 0.000 1.476 184 G CA -0.124 44.936 45.100 -0.067 0.000 1.072 184 G HN 0.225 nan 8.290 nan 0.000 0.577 185 S N -0.315 115.368 115.700 -0.029 0.000 2.423 185 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 185 S C 2.321 176.923 174.600 0.003 0.000 1.014 185 S CA 0.575 58.779 58.200 0.006 0.000 0.965 185 S CB -0.272 62.938 63.200 0.017 0.000 0.785 185 S HN 0.327 nan 8.310 nan 0.000 0.495 186 L N 0.556 121.771 121.223 -0.013 0.000 2.376 186 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 186 L C 2.193 179.054 176.870 -0.015 0.000 1.133 186 L CA 0.793 55.624 54.840 -0.015 0.000 0.816 186 L CB -0.336 41.706 42.059 -0.029 0.000 0.933 186 L HN 0.314 nan 8.230 nan 0.000 0.449 187 A N -1.163 121.649 122.820 -0.015 0.000 2.348 187 A HA 0.232 4.552 4.320 -0.000 0.000 0.224 187 A C 0.952 178.531 177.584 -0.009 0.000 1.227 187 A CA 0.701 52.729 52.037 -0.016 0.000 0.885 187 A CB -0.091 18.897 19.000 -0.020 0.000 0.933 187 A HN 0.386 nan 8.150 nan 0.000 0.506 188 T N -4.667 109.888 114.554 0.001 0.000 2.618 188 T HA 0.345 4.695 4.350 -0.000 0.000 0.293 188 T C 1.004 175.713 174.700 0.015 0.000 1.093 188 T CA 0.485 62.589 62.100 0.007 0.000 1.061 188 T CB 0.551 69.432 68.868 0.021 0.000 1.498 188 T HN 0.418 nan 8.240 nan 0.000 0.494 189 S N -0.590 115.121 115.700 0.018 0.000 2.555 189 S HA 0.484 4.954 4.470 -0.000 0.000 0.230 189 S C 1.187 175.816 174.600 0.047 0.000 0.978 189 S CA 0.365 58.580 58.200 0.024 0.000 0.934 189 S CB -1.082 62.125 63.200 0.011 0.000 0.766 189 S HN 2.083 nan 8.310 nan 0.000 0.533 190 G N -0.946 107.892 108.800 0.063 0.000 2.326 190 G HA2 0.299 4.259 3.960 -0.000 0.000 0.478 190 G HA3 0.299 4.259 3.960 -0.000 0.000 0.478 190 G C -0.429 174.582 174.900 0.185 0.000 1.551 190 G CA -0.168 44.990 45.100 0.097 0.000 0.946 190 G HN 0.659 nan 8.290 nan 0.000 0.671 191 Y N -0.151 120.154 120.300 0.009 0.000 2.736 191 Y HA -0.122 4.428 4.550 0.000 0.000 0.480 191 Y C 2.079 177.985 175.900 0.010 0.000 1.192 191 Y CA 4.356 62.463 58.100 0.012 0.000 2.762 191 Y CB -1.137 37.331 38.460 0.014 0.000 1.005 191 Y HN 3.048 nan 8.280 nan 0.000 0.560 192 G N -1.462 107.414 108.800 0.127 0.000 2.610 192 G HA2 0.149 4.109 3.960 -0.000 0.000 0.304 192 G HA3 0.149 4.109 3.960 -0.000 0.000 0.304 192 G C 0.401 175.336 174.900 0.059 0.000 1.309 192 G CA 0.655 45.775 45.100 0.033 0.000 0.906 192 G HN 1.250 nan 8.290 nan 0.000 0.521 193 T N -2.574 111.990 114.554 0.018 0.000 3.610 193 T HA 0.612 4.962 4.350 -0.000 0.000 0.209 193 T C 2.652 177.360 174.700 0.013 0.000 0.889 193 T CA 2.245 64.363 62.100 0.031 0.000 1.469 193 T CB -0.686 68.193 68.868 0.018 0.000 1.557 193 T HN 2.131 nan 8.240 nan 0.000 0.431 194 A N 1.123 123.941 122.820 -0.003 0.000 1.892 194 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 194 A C 2.376 179.945 177.584 -0.025 0.000 1.188 194 A CA 1.907 53.941 52.037 -0.005 0.000 0.631 194 A CB -1.260 17.735 19.000 -0.010 0.000 0.822 194 A HN 0.485 nan 8.150 nan 0.000 0.447 195 L N -0.023 121.165 121.223 -0.058 0.000 2.201 195 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 195 L C 2.378 179.136 176.870 -0.186 0.000 1.105 195 L CA 1.766 56.543 54.840 -0.105 0.000 0.775 195 L CB -0.825 41.162 42.059 -0.121 0.000 0.913 195 L HN 0.335 nan 8.230 nan 0.000 0.440 196 G N -1.324 107.363 108.800 -0.189 0.000 2.418 196 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 196 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 196 G C 1.536 176.426 174.900 -0.018 0.000 1.158 196 G CA 0.991 45.923 45.100 -0.280 0.000 0.771 196 G HN 0.293 nan 8.290 nan 0.000 0.545 197 V N 1.175 121.118 119.914 0.048 0.000 2.343 197 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 197 V C 2.783 178.931 176.094 0.090 0.000 1.051 197 V CA 1.541 63.898 62.300 0.094 0.000 1.036 197 V CB -0.400 31.473 31.823 0.084 0.000 0.654 197 V HN 0.394 nan 8.190 nan 0.000 0.451 198 I N -0.475 120.119 120.570 0.040 0.000 2.208 198 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 198 I C 2.771 178.928 176.117 0.068 0.000 1.097 198 I CA 1.688 63.016 61.300 0.047 0.000 1.363 198 I CB -0.380 37.615 38.000 -0.009 0.000 1.051 198 I HN 0.224 nan 8.210 nan 0.000 0.413 199 R N 0.006 120.496 120.500 -0.017 0.000 2.075 199 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 199 R C 2.516 178.927 176.300 0.185 0.000 1.126 199 R CA 1.587 57.700 56.100 0.022 0.000 0.963 199 R CB -0.286 29.845 30.300 -0.282 0.000 0.858 199 R HN 0.248 nan 8.270 nan 0.000 0.435 200 S N 1.051 116.874 115.700 0.205 0.000 2.368 200 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 200 S C 1.915 176.619 174.600 0.173 0.000 1.030 200 S CA 0.986 59.319 58.200 0.221 0.000 0.999 200 S CB -0.141 63.192 63.200 0.221 0.000 0.844 200 S HN 0.191 nan 8.310 nan 0.000 0.459 201 L N 0.240 121.572 121.223 0.182 0.000 2.083 201 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 201 L C 2.312 179.299 176.870 0.194 0.000 1.083 201 L CA 1.209 56.162 54.840 0.188 0.000 0.752 201 L CB -0.353 41.838 42.059 0.221 0.000 0.899 201 L HN 0.545 nan 8.230 nan 0.000 0.433 202 W N 1.470 122.776 121.300 0.010 0.000 2.388 202 W HA -0.220 4.440 4.660 0.000 0.000 0.294 202 W C 2.512 179.035 176.519 0.007 0.000 1.212 202 W CA 1.425 58.762 57.345 -0.013 0.000 1.271 202 W CB 0.079 29.526 29.460 -0.023 0.000 1.126 202 W HN 0.142 nan 8.180 nan 0.000 0.535 203 K N 0.849 121.251 120.400 0.002 0.000 2.032 203 K HA -0.290 4.030 4.320 -0.000 0.000 0.209 203 K C 1.696 178.213 176.600 -0.138 0.000 1.048 203 K CA 2.332 58.560 56.287 -0.098 0.000 0.927 203 K CB -0.680 31.840 32.500 0.033 0.000 0.712 203 K HN -0.002 nan 8.250 nan 0.000 0.441 204 D N -0.206 120.163 120.400 -0.051 0.000 2.123 204 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 204 D C 1.926 178.159 176.300 -0.112 0.000 0.992 204 D CA 1.646 55.621 54.000 -0.042 0.000 0.833 204 D CB -0.156 40.666 40.800 0.037 0.000 0.954 204 D HN 0.198 nan 8.370 nan 0.000 0.455 205 S N -1.218 114.372 115.700 -0.184 0.000 2.355 205 S HA -0.069 4.401 4.470 -0.000 0.000 0.222 205 S C 2.091 176.442 174.600 -0.415 0.000 1.031 205 S CA 0.847 58.884 58.200 -0.272 0.000 0.993 205 S CB -0.427 62.603 63.200 -0.282 0.000 0.859 205 S HN 0.339 nan 8.310 nan 0.000 0.453 206 L N 1.175 122.009 121.223 -0.648 0.000 2.042 206 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 206 L C 2.950 179.651 176.870 -0.282 0.000 1.076 206 L CA 1.286 55.795 54.840 -0.551 0.000 0.749 206 L CB -0.734 40.959 42.059 -0.610 0.000 0.893 206 L HN 0.420 nan 8.230 nan 0.000 0.432 207 A N 0.155 122.845 122.820 -0.216 0.000 1.883 207 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 207 A C 2.309 179.831 177.584 -0.102 0.000 1.186 207 A CA 1.928 53.889 52.037 -0.126 0.000 0.624 207 A CB -0.404 18.543 19.000 -0.088 0.000 0.822 207 A HN 0.351 nan 8.150 nan 0.000 0.444 208 K N -0.736 119.601 120.400 -0.106 0.000 2.211 208 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 208 K C 1.595 178.150 176.600 -0.075 0.000 1.050 208 K CA 1.490 57.734 56.287 -0.072 0.000 0.945 208 K CB -0.226 32.243 32.500 -0.051 0.000 0.732 208 K HN 0.691 nan 8.250 nan 0.000 0.451 209 T N -1.998 112.491 114.554 -0.108 0.000 3.235 209 T HA 0.085 4.435 4.350 -0.000 0.000 0.251 209 T C 0.609 175.262 174.700 -0.079 0.000 1.060 209 T CA 0.066 62.113 62.100 -0.089 0.000 0.949 209 T CB 0.091 68.899 68.868 -0.101 0.000 1.020 209 T HN -0.071 nan 8.240 nan 0.000 0.564 210 D N 1.137 121.490 120.400 -0.078 0.000 2.333 210 D HA 0.189 4.829 4.640 -0.000 0.000 0.208 210 D C 0.812 177.087 176.300 -0.041 0.000 0.984 210 D CA 0.665 54.631 54.000 -0.057 0.000 0.873 210 D CB 0.407 41.172 40.800 -0.058 0.000 0.935 210 D HN 0.555 nan 8.370 nan 0.000 0.521 211 K N 0.000 120.375 120.400 -0.041 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 211 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543