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 1udd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVMITDKLR RDSEQIWKKI FEHPFVVQLY SGTLPLEKFK FYVLQDFNYL DATA SEQUENCE VGLTRALAVI SSKAEYPLMA ELIELARDEV TVEVENYVKL LKELDLTLED DATA SEQUENCE AIKTEPTLVN SAYMDFMLAT AYKGNIIEGL TALLPCFWSY AEIAEYHKDK DATA SEQUENCE LRDNPIKIYR EWGKVYLSNE YLNLVGRLRK IIDSSGHSGY DRLRRIFITG DATA SEQUENCE SKFELAFWEM AWRGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 R N 0.973 121.433 120.500 -0.067 0.000 1.430 2 R HA -0.050 4.290 4.340 -0.000 0.000 0.404 2 R C -0.254 175.998 176.300 -0.079 0.000 1.314 2 R CA 0.857 56.906 56.100 -0.085 0.000 1.171 2 R CB -1.101 29.115 30.300 -0.140 0.000 3.410 2 R HN 0.655 nan 8.270 nan 0.000 0.488 3 V N 0.842 120.711 119.914 -0.076 0.000 3.369 3 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 3 V C 1.365 177.412 176.094 -0.078 0.000 1.069 3 V CA -1.028 61.232 62.300 -0.067 0.000 1.042 3 V CB 1.134 32.920 31.823 -0.062 0.000 1.192 3 V HN 0.586 nan 8.190 nan 0.000 0.447 4 M N 0.300 119.861 119.600 -0.065 0.000 2.163 4 M HA 0.351 4.831 4.480 -0.000 0.000 0.305 4 M C 1.177 177.430 176.300 -0.079 0.000 1.166 4 M CA -0.022 55.241 55.300 -0.062 0.000 1.132 4 M CB 0.782 33.352 32.600 -0.051 0.000 1.413 4 M HN 0.612 nan 8.290 nan 0.000 0.478 5 I N 0.282 120.820 120.570 -0.054 0.000 2.163 5 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 5 I C 2.480 178.587 176.117 -0.017 0.000 1.085 5 I CA 2.001 63.276 61.300 -0.041 0.000 1.347 5 I CB -0.632 37.402 38.000 0.056 0.000 1.044 5 I HN 0.877 nan 8.210 nan 0.000 0.408 6 T N -2.464 112.079 114.554 -0.019 0.000 2.962 6 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 6 T C 1.434 176.176 174.700 0.071 0.000 1.088 6 T CA 1.151 63.252 62.100 0.001 0.000 1.127 6 T CB -0.366 68.433 68.868 -0.115 0.000 0.883 6 T HN 0.234 nan 8.240 nan 0.000 0.493 7 D N 1.830 122.238 120.400 0.013 0.000 2.117 7 D HA -0.008 4.632 4.640 -0.000 0.000 0.198 7 D C 2.167 178.439 176.300 -0.047 0.000 0.982 7 D CA 1.105 55.116 54.000 0.018 0.000 0.828 7 D CB -0.136 40.653 40.800 -0.017 0.000 0.967 7 D HN 0.479 nan 8.370 nan 0.000 0.464 8 K N 0.323 120.662 120.400 -0.102 0.000 2.097 8 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 8 K C 2.311 178.878 176.600 -0.055 0.000 1.049 8 K CA 0.521 56.732 56.287 -0.127 0.000 0.933 8 K CB -0.083 32.183 32.500 -0.390 0.000 0.717 8 K HN 0.111 nan 8.250 nan 0.000 0.442 9 L N 0.376 121.529 121.223 -0.118 0.000 2.046 9 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 9 L C 2.617 179.120 176.870 -0.611 0.000 1.077 9 L CA 1.070 55.631 54.840 -0.464 0.000 0.747 9 L CB -0.340 41.127 42.059 -0.985 0.000 0.896 9 L HN 0.106 nan 8.230 nan 0.000 0.432 10 R N 0.453 120.659 120.500 -0.490 0.000 2.066 10 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 10 R C 2.481 178.560 176.300 -0.369 0.000 1.131 10 R CA 1.380 57.109 56.100 -0.620 0.000 0.955 10 R CB -0.455 29.607 30.300 -0.396 0.000 0.851 10 R HN 0.119 nan 8.270 nan 0.000 0.432 11 R N 0.496 120.879 120.500 -0.194 0.000 2.094 11 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 11 R C 0.721 176.967 176.300 -0.090 0.000 1.137 11 R CA 2.268 58.302 56.100 -0.110 0.000 0.943 11 R CB -0.631 29.629 30.300 -0.067 0.000 0.850 11 R HN 0.280 nan 8.270 nan 0.000 0.433 12 D N -0.193 120.168 120.400 -0.064 0.000 2.378 12 D HA -0.058 4.582 4.640 -0.000 0.000 0.227 12 D C 1.034 177.327 176.300 -0.011 0.000 1.012 12 D CA 1.096 55.092 54.000 -0.007 0.000 0.905 12 D CB 0.237 41.077 40.800 0.067 0.000 0.895 12 D HN 0.361 nan 8.370 nan 0.000 0.532 13 S N -1.352 114.298 115.700 -0.083 0.000 2.749 13 S HA 0.164 4.634 4.470 -0.000 0.000 0.246 13 S C 1.220 175.763 174.600 -0.095 0.000 1.023 13 S CA -0.581 57.594 58.200 -0.043 0.000 1.012 13 S CB 0.410 63.635 63.200 0.042 0.000 0.942 13 S HN 0.019 nan 8.310 nan 0.000 0.531 14 E N 2.038 122.176 120.200 -0.103 0.000 2.097 14 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 14 E C 1.904 178.527 176.600 0.039 0.000 1.000 14 E CA 1.692 58.070 56.400 -0.037 0.000 0.804 14 E CB -0.234 29.456 29.700 -0.017 0.000 0.740 14 E HN 0.643 nan 8.360 nan 0.000 0.454 15 Q N 0.067 119.885 119.800 0.030 0.000 2.084 15 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 15 Q C 2.435 178.454 176.000 0.031 0.000 0.978 15 Q CA 1.442 57.263 55.803 0.030 0.000 0.844 15 Q CB -0.146 28.602 28.738 0.017 0.000 0.898 15 Q HN 0.390 nan 8.270 nan 0.000 0.426 16 I N -2.295 118.312 120.570 0.062 0.000 2.500 16 I HA -0.115 4.055 4.170 -0.000 0.000 0.252 16 I C 1.336 177.460 176.117 0.012 0.000 1.142 16 I CA 1.046 62.374 61.300 0.046 0.000 1.451 16 I CB -0.242 37.795 38.000 0.062 0.000 1.093 16 I HN 0.131 nan 8.210 nan 0.000 0.430 17 W N 1.830 122.959 121.300 -0.286 0.000 2.374 17 W HA -0.039 4.620 4.660 -0.000 0.000 0.288 17 W C 2.650 178.674 176.519 -0.824 0.000 1.218 17 W CA 1.654 58.636 57.345 -0.605 0.000 1.245 17 W CB -0.588 28.542 29.460 -0.550 0.000 1.126 17 W HN 0.172 nan 8.180 nan 0.000 0.545 18 K N 0.820 121.129 120.400 -0.151 0.000 2.057 18 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 18 K C 1.866 178.393 176.600 -0.120 0.000 1.049 18 K CA 1.673 57.938 56.287 -0.038 0.000 0.931 18 K CB -0.185 32.350 32.500 0.060 0.000 0.714 18 K HN 0.025 nan 8.250 nan 0.000 0.440 19 K N 0.352 120.681 120.400 -0.117 0.000 2.147 19 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 19 K C 2.081 178.602 176.600 -0.132 0.000 1.049 19 K CA 1.315 57.544 56.287 -0.097 0.000 0.936 19 K CB -0.067 32.398 32.500 -0.060 0.000 0.722 19 K HN 0.212 nan 8.250 nan 0.000 0.446 20 I N 0.133 120.536 120.570 -0.277 0.000 2.202 20 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 20 I C 1.762 177.657 176.117 -0.370 0.000 1.091 20 I CA 1.103 62.194 61.300 -0.349 0.000 1.368 20 I CB -0.221 37.438 38.000 -0.569 0.000 1.058 20 I HN 0.014 nan 8.210 nan 0.000 0.410 21 F N 1.303 121.023 119.950 -0.384 0.000 2.216 21 F HA -0.172 4.355 4.527 0.000 0.000 0.300 21 F C 2.182 177.784 175.800 -0.329 0.000 1.085 21 F CA 1.120 58.761 58.000 -0.598 0.000 1.326 21 F CB -0.760 37.515 39.000 -1.208 0.000 1.027 21 F HN 0.167 nan 8.300 nan 0.000 0.497 22 E N -1.651 118.518 120.200 -0.051 0.000 2.463 22 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 22 E C 0.407 176.959 176.600 -0.081 0.000 1.041 22 E CA -0.157 56.235 56.400 -0.014 0.000 0.879 22 E CB -0.140 29.554 29.700 -0.010 0.000 0.997 22 E HN 0.228 nan 8.360 nan 0.000 0.478 23 H N 1.698 120.644 119.070 -0.206 0.000 2.964 23 H HA 0.010 4.566 4.556 -0.000 0.000 0.328 23 H C -1.751 173.375 175.328 -0.335 0.000 1.030 23 H CA -1.557 54.334 56.048 -0.261 0.000 1.445 23 H CB 1.253 30.869 29.762 -0.244 0.000 1.449 23 H HN -0.134 nan 8.280 nan 0.000 0.581 24 P HA -0.235 nan 4.420 nan 0.000 0.217 24 P C 1.492 178.564 177.300 -0.380 0.000 1.162 24 P CA 1.489 64.202 63.100 -0.644 0.000 0.901 24 P CB -0.175 30.631 31.700 -1.488 0.000 0.793 25 F N -0.195 119.631 119.950 -0.208 0.000 2.095 25 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 25 F C 2.079 177.756 175.800 -0.205 0.000 1.104 25 F CA 1.465 59.508 58.000 0.072 0.000 1.232 25 F CB -0.726 38.425 39.000 0.252 0.000 0.987 25 F HN -0.286 nan 8.300 nan 0.000 0.475 26 V N -0.620 119.200 119.914 -0.156 0.000 2.261 26 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 26 V C 2.315 178.235 176.094 -0.291 0.000 1.047 26 V CA 1.688 63.749 62.300 -0.398 0.000 1.015 26 V CB -0.769 30.692 31.823 -0.603 0.000 0.642 26 V HN 0.246 nan 8.190 nan 0.000 0.446 27 V N -0.403 119.337 119.914 -0.291 0.000 2.287 27 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 27 V C 2.453 178.392 176.094 -0.259 0.000 1.053 27 V CA 2.229 64.321 62.300 -0.346 0.000 1.027 27 V CB -0.719 30.996 31.823 -0.180 0.000 0.646 27 V HN 0.594 nan 8.190 nan 0.000 0.447 28 Q N -0.951 118.718 119.800 -0.218 0.000 2.172 28 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 28 Q C 2.309 178.144 176.000 -0.276 0.000 0.964 28 Q CA 1.151 56.848 55.803 -0.175 0.000 0.855 28 Q CB -0.093 28.594 28.738 -0.085 0.000 0.918 28 Q HN 0.590 nan 8.270 nan 0.000 0.444 29 L N -0.543 120.415 121.223 -0.441 0.000 2.027 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 29 L C 1.719 178.274 176.870 -0.525 0.000 1.074 29 L CA 1.386 55.790 54.840 -0.727 0.000 0.745 29 L CB -0.092 41.489 42.059 -0.797 0.000 0.898 29 L HN 0.248 nan 8.230 nan 0.000 0.433 30 Y N -0.395 119.719 120.300 -0.309 0.000 2.373 30 Y HA -0.183 4.367 4.550 -0.000 0.000 0.293 30 Y C 3.030 178.875 175.900 -0.090 0.000 1.129 30 Y CA 1.400 59.411 58.100 -0.148 0.000 1.226 30 Y CB -0.189 38.154 38.460 -0.196 0.000 1.000 30 Y HN 0.364 nan 8.280 nan 0.000 0.549 31 S N -1.555 114.138 115.700 -0.013 0.000 2.414 31 S HA 0.157 4.627 4.470 -0.000 0.000 0.227 31 S C 1.892 176.509 174.600 0.028 0.000 1.022 31 S CA 0.843 59.050 58.200 0.012 0.000 0.958 31 S CB -0.165 63.025 63.200 -0.017 0.000 0.797 31 S HN 0.558 nan 8.310 nan 0.000 0.493 32 G N -0.491 108.328 108.800 0.032 0.000 2.168 32 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 32 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 32 G C 0.646 175.602 174.900 0.092 0.000 0.997 32 G CA 0.362 45.535 45.100 0.122 0.000 0.658 32 G HN 0.474 nan 8.290 nan 0.000 0.513 33 T N 0.323 114.900 114.554 0.038 0.000 3.067 33 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 33 T C 1.114 175.838 174.700 0.039 0.000 1.105 33 T CA 0.523 62.641 62.100 0.030 0.000 1.104 33 T CB 0.045 68.921 68.868 0.014 0.000 0.925 33 T HN 0.392 nan 8.240 nan 0.000 0.498 34 L N 3.337 124.562 121.223 0.002 0.000 2.540 34 L HA 0.193 4.533 4.340 -0.000 0.000 0.276 34 L C -2.451 174.456 176.870 0.062 0.000 1.212 34 L CA -1.550 53.256 54.840 -0.056 0.000 0.893 34 L CB 0.138 41.963 42.059 -0.389 0.000 1.138 34 L HN -0.104 nan 8.230 nan 0.000 0.491 35 P HA 0.042 nan 4.420 nan 0.000 0.271 35 P C 0.966 178.336 177.300 0.117 0.000 1.233 35 P CA -0.086 63.041 63.100 0.045 0.000 0.764 35 P CB 0.658 32.352 31.700 -0.009 0.000 0.825 36 L N 2.475 123.783 121.223 0.142 0.000 2.283 36 L HA -0.265 4.075 4.340 -0.000 0.000 0.217 36 L C 1.883 178.895 176.870 0.236 0.000 1.104 36 L CA 1.607 56.578 54.840 0.218 0.000 0.772 36 L CB -0.071 42.047 42.059 0.098 0.000 0.899 36 L HN 0.454 nan 8.230 nan 0.000 0.439 37 E N 0.025 120.316 120.200 0.151 0.000 2.107 37 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 37 E C 2.079 178.803 176.600 0.206 0.000 0.982 37 E CA 0.958 57.443 56.400 0.142 0.000 0.809 37 E CB 0.074 29.814 29.700 0.068 0.000 0.756 37 E HN 0.534 nan 8.360 nan 0.000 0.459 38 K N -0.370 120.151 120.400 0.202 0.000 2.155 38 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 38 K C 2.023 178.959 176.600 0.560 0.000 1.052 38 K CA 0.592 57.069 56.287 0.317 0.000 0.948 38 K CB -0.173 32.440 32.500 0.188 0.000 0.728 38 K HN 0.032 nan 8.250 nan 0.000 0.448 39 F N 2.688 122.797 119.950 0.265 0.000 2.146 39 F HA -0.118 4.409 4.527 0.000 0.000 0.298 39 F C 1.792 177.818 175.800 0.377 0.000 1.096 39 F CA 1.429 59.622 58.000 0.322 0.000 1.275 39 F CB 0.039 39.142 39.000 0.173 0.000 1.008 39 F HN -0.170 nan 8.300 nan 0.000 0.480 40 K N -0.839 119.724 120.400 0.271 0.000 2.057 40 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 40 K C 2.117 178.784 176.600 0.111 0.000 1.049 40 K CA 1.791 58.144 56.287 0.110 0.000 0.931 40 K CB -0.699 31.886 32.500 0.142 0.000 0.714 40 K HN 0.308 nan 8.250 nan 0.000 0.440 41 F N 0.845 120.858 119.950 0.105 0.000 2.134 41 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 41 F C 2.281 178.126 175.800 0.075 0.000 1.097 41 F CA 1.338 59.386 58.000 0.081 0.000 1.264 41 F CB -0.379 38.680 39.000 0.099 0.000 1.001 41 F HN 0.056 nan 8.300 nan 0.000 0.479 42 Y N 0.400 120.767 120.300 0.111 0.000 2.133 42 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 42 Y C 2.249 178.096 175.900 -0.088 0.000 1.134 42 Y CA 2.058 60.151 58.100 -0.012 0.000 1.133 42 Y CB -1.063 37.514 38.460 0.194 0.000 0.987 42 Y HN -0.099 nan 8.280 nan 0.000 0.502 43 V N 0.339 120.009 119.914 -0.407 0.000 2.282 43 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 43 V C 2.489 178.509 176.094 -0.124 0.000 1.057 43 V CA 1.902 63.970 62.300 -0.388 0.000 1.032 43 V CB -1.020 30.585 31.823 -0.363 0.000 0.645 43 V HN 0.395 nan 8.190 nan 0.000 0.447 44 L N -0.192 120.940 121.223 -0.151 0.000 2.012 44 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 44 L C 2.551 179.360 176.870 -0.101 0.000 1.073 44 L CA 1.847 56.629 54.840 -0.098 0.000 0.748 44 L CB -0.997 40.951 42.059 -0.184 0.000 0.891 44 L HN 0.347 nan 8.230 nan 0.000 0.431 45 Q N -0.658 118.974 119.800 -0.280 0.000 2.437 45 Q HA -0.164 4.176 4.340 -0.000 0.000 0.210 45 Q C 1.542 177.545 176.000 0.005 0.000 0.972 45 Q CA 0.856 56.536 55.803 -0.205 0.000 0.903 45 Q CB -0.320 28.186 28.738 -0.386 0.000 0.967 45 Q HN 0.563 nan 8.270 nan 0.000 0.486 46 D N -0.230 120.121 120.400 -0.081 0.000 2.264 46 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 46 D C 1.476 177.640 176.300 -0.227 0.000 0.966 46 D CA 0.280 54.188 54.000 -0.153 0.000 0.864 46 D CB -0.216 40.390 40.800 -0.323 0.000 0.933 46 D HN 0.175 nan 8.370 nan 0.000 0.499 47 F N 2.234 122.041 119.950 -0.238 0.000 2.069 47 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 47 F C 2.030 177.739 175.800 -0.152 0.000 1.113 47 F CA 1.413 59.262 58.000 -0.252 0.000 1.214 47 F CB -0.489 38.501 39.000 -0.017 0.000 0.978 47 F HN -0.141 nan 8.300 nan 0.000 0.474 48 N N -0.893 117.762 118.700 -0.075 0.000 2.205 48 N HA -0.285 4.455 4.740 -0.000 0.000 0.186 48 N C 1.933 177.328 175.510 -0.190 0.000 1.015 48 N CA 1.693 54.653 53.050 -0.149 0.000 0.862 48 N CB -0.646 37.841 38.487 -0.000 0.000 0.986 48 N HN 0.625 nan 8.380 nan 0.000 0.429 49 Y N 0.134 120.262 120.300 -0.287 0.000 2.184 49 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 49 Y C 2.251 177.891 175.900 -0.433 0.000 1.129 49 Y CA 0.737 58.614 58.100 -0.370 0.000 1.144 49 Y CB -0.112 38.113 38.460 -0.391 0.000 0.995 49 Y HN 0.122 nan 8.280 nan 0.000 0.513 50 L N -0.589 120.476 121.223 -0.263 0.000 2.012 50 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 50 L C 2.087 178.744 176.870 -0.355 0.000 1.073 50 L CA 1.470 56.088 54.840 -0.371 0.000 0.748 50 L CB -0.517 41.230 42.059 -0.519 0.000 0.891 50 L HN 0.141 nan 8.230 nan 0.000 0.431 51 V N 0.170 119.785 119.914 -0.499 0.000 2.307 51 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 51 V C 2.685 178.616 176.094 -0.272 0.000 1.045 51 V CA 1.821 63.867 62.300 -0.424 0.000 1.024 51 V CB -1.385 30.102 31.823 -0.562 0.000 0.651 51 V HN 0.660 nan 8.190 nan 0.000 0.449 52 G N -0.265 108.374 108.800 -0.268 0.000 2.418 52 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 52 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 52 G C 1.568 176.332 174.900 -0.227 0.000 1.158 52 G CA 1.038 45.989 45.100 -0.250 0.000 0.771 52 G HN 0.404 nan 8.290 nan 0.000 0.545 53 L N 1.029 122.135 121.223 -0.196 0.000 2.083 53 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 53 L C 2.974 179.789 176.870 -0.091 0.000 1.083 53 L CA 2.293 57.053 54.840 -0.132 0.000 0.752 53 L CB -0.916 41.089 42.059 -0.091 0.000 0.899 53 L HN 0.187 nan 8.230 nan 0.000 0.433 54 T N -0.954 113.533 114.554 -0.112 0.000 2.746 54 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 54 T C 2.062 176.715 174.700 -0.078 0.000 1.039 54 T CA 1.487 63.537 62.100 -0.084 0.000 1.142 54 T CB -0.188 68.617 68.868 -0.105 0.000 0.866 54 T HN 0.272 nan 8.240 nan 0.000 0.444 55 R N 0.579 121.017 120.500 -0.103 0.000 2.083 55 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 55 R C 2.710 178.963 176.300 -0.077 0.000 1.137 55 R CA 1.476 57.523 56.100 -0.089 0.000 0.951 55 R CB -0.448 29.786 30.300 -0.110 0.000 0.851 55 R HN 0.390 nan 8.270 nan 0.000 0.434 56 A N 0.625 123.386 122.820 -0.098 0.000 1.902 56 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 56 A C 2.137 179.687 177.584 -0.055 0.000 1.181 56 A CA 1.124 53.107 52.037 -0.091 0.000 0.623 56 A CB -0.504 18.416 19.000 -0.134 0.000 0.818 56 A HN 0.271 nan 8.150 nan 0.000 0.443 57 L N -0.791 120.410 121.223 -0.038 0.000 2.083 57 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 57 L C 3.076 179.932 176.870 -0.023 0.000 1.083 57 L CA 0.952 55.781 54.840 -0.018 0.000 0.752 57 L CB -0.471 41.593 42.059 0.008 0.000 0.899 57 L HN 0.450 nan 8.230 nan 0.000 0.433 58 A N -0.398 122.407 122.820 -0.026 0.000 1.877 58 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 58 A C 2.328 179.904 177.584 -0.013 0.000 1.186 58 A CA 1.806 53.832 52.037 -0.019 0.000 0.620 58 A CB -0.817 18.170 19.000 -0.022 0.000 0.822 58 A HN 0.174 nan 8.150 nan 0.000 0.443 59 V N 0.397 120.302 119.914 -0.015 0.000 2.295 59 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 59 V C 2.449 178.537 176.094 -0.011 0.000 1.049 59 V CA 2.072 64.371 62.300 -0.000 0.000 1.024 59 V CB -0.738 31.093 31.823 0.014 0.000 0.648 59 V HN 0.575 nan 8.190 nan 0.000 0.447 60 I N 0.322 120.878 120.570 -0.024 0.000 2.163 60 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 60 I C 2.754 178.855 176.117 -0.026 0.000 1.085 60 I CA 2.022 63.303 61.300 -0.031 0.000 1.347 60 I CB -0.580 37.397 38.000 -0.039 0.000 1.044 60 I HN 0.404 nan 8.210 nan 0.000 0.408 61 S N 0.819 116.506 115.700 -0.022 0.000 2.370 61 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 61 S C 2.252 176.849 174.600 -0.004 0.000 1.033 61 S CA 1.984 60.175 58.200 -0.015 0.000 1.011 61 S CB -0.479 62.714 63.200 -0.011 0.000 0.852 61 S HN 0.608 nan 8.310 nan 0.000 0.457 62 S N 0.662 116.361 115.700 -0.002 0.000 2.442 62 S HA -0.021 4.449 4.470 -0.000 0.000 0.236 62 S C 1.516 176.117 174.600 0.002 0.000 1.007 62 S CA 1.023 59.226 58.200 0.005 0.000 0.965 62 S CB -0.424 62.782 63.200 0.009 0.000 0.773 62 S HN 0.730 nan 8.310 nan 0.000 0.504 63 K N 0.736 121.131 120.400 -0.009 0.000 2.360 63 K HA 0.472 4.792 4.320 -0.000 0.000 0.196 63 K C 0.783 177.374 176.600 -0.015 0.000 1.049 63 K CA 0.342 56.619 56.287 -0.017 0.000 1.049 63 K CB 0.387 32.865 32.500 -0.035 0.000 0.881 63 K HN 0.410 nan 8.250 nan 0.000 0.542 64 A N 1.712 124.524 122.820 -0.013 0.000 2.313 64 A HA 0.139 4.459 4.320 -0.000 0.000 0.261 64 A C 0.051 177.637 177.584 0.004 0.000 1.090 64 A CA -0.218 51.810 52.037 -0.015 0.000 0.807 64 A CB 0.362 19.345 19.000 -0.028 0.000 1.055 64 A HN 0.005 nan 8.150 nan 0.000 0.492 65 E N -0.619 119.581 120.200 0.001 0.000 2.318 65 E HA 0.233 4.583 4.350 -0.000 0.000 0.265 65 E C -1.207 175.415 176.600 0.036 0.000 1.069 65 E CA -0.135 56.283 56.400 0.030 0.000 0.893 65 E CB 1.151 30.863 29.700 0.020 0.000 1.076 65 E HN 0.551 nan 8.360 nan 0.000 0.414 66 Y N 3.166 123.456 120.300 -0.016 0.000 2.304 66 Y HA 0.142 4.692 4.550 -0.000 0.000 0.327 66 Y C -1.212 174.678 175.900 -0.016 0.000 1.209 66 Y CA -1.264 56.827 58.100 -0.016 0.000 1.299 66 Y CB 0.848 39.301 38.460 -0.013 0.000 1.249 66 Y HN 0.326 nan 8.280 nan 0.000 0.519 67 P HA -0.061 nan 4.420 nan 0.000 0.249 67 P C 1.304 178.282 177.300 -0.537 0.000 1.229 67 P CA 0.361 62.707 63.100 -1.256 0.000 0.788 67 P CB 0.391 31.514 31.700 -0.961 0.000 1.072 68 L N 0.206 121.255 121.223 -0.289 0.000 2.079 68 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 68 L C 2.474 179.261 176.870 -0.137 0.000 1.081 68 L CA 1.731 56.467 54.840 -0.175 0.000 0.752 68 L CB -1.013 40.978 42.059 -0.114 0.000 0.896 68 L HN -0.088 nan 8.230 nan 0.000 0.433 69 M N -1.140 118.396 119.600 -0.107 0.000 2.108 69 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 69 M C 2.078 178.355 176.300 -0.038 0.000 1.066 69 M CA 2.171 57.447 55.300 -0.040 0.000 1.107 69 M CB -0.279 32.339 32.600 0.029 0.000 1.356 69 M HN 0.378 nan 8.290 nan 0.000 0.406 70 A N -0.037 122.737 122.820 -0.075 0.000 1.898 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 70 A C 1.956 179.504 177.584 -0.059 0.000 1.181 70 A CA 1.827 53.844 52.037 -0.034 0.000 0.620 70 A CB -0.842 18.139 19.000 -0.032 0.000 0.819 70 A HN 0.720 nan 8.150 nan 0.000 0.442 71 E N -0.732 119.403 120.200 -0.107 0.000 2.110 71 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 71 E C 1.700 178.259 176.600 -0.069 0.000 0.988 71 E CA 1.131 57.477 56.400 -0.091 0.000 0.804 71 E CB -0.092 29.538 29.700 -0.117 0.000 0.745 71 E HN 0.392 nan 8.360 nan 0.000 0.458 72 L N 0.429 121.612 121.223 -0.067 0.000 2.131 72 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 72 L C 2.247 179.100 176.870 -0.027 0.000 1.087 72 L CA 0.978 55.786 54.840 -0.053 0.000 0.767 72 L CB -0.595 41.431 42.059 -0.054 0.000 0.917 72 L HN 0.241 nan 8.230 nan 0.000 0.441 73 I N -0.345 120.215 120.570 -0.017 0.000 2.493 73 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 73 I C 2.428 178.546 176.117 0.001 0.000 1.160 73 I CA 0.977 62.275 61.300 -0.004 0.000 1.445 73 I CB -0.125 37.879 38.000 0.007 0.000 1.086 73 I HN 0.288 nan 8.210 nan 0.000 0.433 74 E N 0.203 120.401 120.200 -0.003 0.000 2.077 74 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 74 E C 2.064 178.670 176.600 0.010 0.000 0.989 74 E CA 1.433 57.835 56.400 0.003 0.000 0.800 74 E CB -0.494 29.203 29.700 -0.004 0.000 0.746 74 E HN 0.391 nan 8.360 nan 0.000 0.452 75 L N 0.098 121.325 121.223 0.006 0.000 2.093 75 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 75 L C 2.193 179.089 176.870 0.044 0.000 1.085 75 L CA 2.004 56.863 54.840 0.032 0.000 0.755 75 L CB -0.910 41.157 42.059 0.014 0.000 0.904 75 L HN 0.224 nan 8.230 nan 0.000 0.435 76 A N -0.554 122.279 122.820 0.022 0.000 1.898 76 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 76 A C 2.503 180.089 177.584 0.004 0.000 1.181 76 A CA 1.557 53.601 52.037 0.011 0.000 0.620 76 A CB -0.641 18.358 19.000 -0.003 0.000 0.819 76 A HN 0.418 nan 8.150 nan 0.000 0.442 77 R N 0.165 120.670 120.500 0.008 0.000 2.073 77 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 77 R C 1.215 177.523 176.300 0.013 0.000 1.134 77 R CA 2.116 58.221 56.100 0.008 0.000 0.952 77 R CB -0.742 29.564 30.300 0.012 0.000 0.850 77 R HN 0.448 nan 8.270 nan 0.000 0.433 78 D N 0.690 121.103 120.400 0.021 0.000 2.178 78 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 78 D C 1.858 178.170 176.300 0.019 0.000 0.980 78 D CA 0.794 54.811 54.000 0.027 0.000 0.842 78 D CB -0.137 40.688 40.800 0.042 0.000 0.948 78 D HN 0.215 nan 8.370 nan 0.000 0.472 79 E N 0.307 120.513 120.200 0.010 0.000 2.085 79 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 79 E C 1.994 178.568 176.600 -0.043 0.000 0.994 79 E CA 0.688 57.072 56.400 -0.027 0.000 0.801 79 E CB -0.032 29.642 29.700 -0.044 0.000 0.743 79 E HN 0.308 nan 8.360 nan 0.000 0.453 80 V N -1.420 118.477 119.914 -0.028 0.000 3.514 80 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 80 V C 1.313 177.417 176.094 0.016 0.000 1.346 80 V CA 0.984 63.273 62.300 -0.019 0.000 1.156 80 V CB -0.288 31.519 31.823 -0.026 0.000 1.029 80 V HN 0.203 nan 8.190 nan 0.000 0.428 81 T N -3.290 111.277 114.554 0.021 0.000 3.413 81 T HA 0.145 4.495 4.350 -0.000 0.000 0.187 81 T C 1.512 176.236 174.700 0.040 0.000 0.961 81 T CA 0.917 63.037 62.100 0.033 0.000 1.085 81 T CB 0.107 68.992 68.868 0.027 0.000 1.345 81 T HN 0.013 nan 8.240 nan 0.000 0.326 82 V N 2.835 122.770 119.914 0.035 0.000 2.282 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 82 V C 2.905 179.026 176.094 0.045 0.000 1.057 82 V CA 2.312 64.635 62.300 0.038 0.000 1.032 82 V CB -0.825 31.019 31.823 0.035 0.000 0.645 82 V HN 0.509 nan 8.190 nan 0.000 0.447 83 E N -0.232 119.989 120.200 0.036 0.000 2.152 83 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 83 E C 2.263 178.911 176.600 0.079 0.000 0.983 83 E CA 0.847 57.267 56.400 0.034 0.000 0.818 83 E CB -0.385 29.306 29.700 -0.014 0.000 0.758 83 E HN 0.494 nan 8.360 nan 0.000 0.467 84 V N 1.492 121.457 119.914 0.084 0.000 2.427 84 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 84 V C 2.129 178.332 176.094 0.180 0.000 1.051 84 V CA 1.561 63.961 62.300 0.165 0.000 1.048 84 V CB -0.340 31.569 31.823 0.143 0.000 0.666 84 V HN 0.237 nan 8.190 nan 0.000 0.456 85 E N 0.187 120.455 120.200 0.113 0.000 2.051 85 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 85 E C 2.098 178.755 176.600 0.094 0.000 0.991 85 E CA 1.361 57.814 56.400 0.088 0.000 0.799 85 E CB -0.185 29.551 29.700 0.061 0.000 0.748 85 E HN 0.580 nan 8.360 nan 0.000 0.449 86 N N 0.288 119.050 118.700 0.104 0.000 2.142 86 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 86 N C 1.730 177.337 175.510 0.162 0.000 1.023 86 N CA 0.898 54.011 53.050 0.106 0.000 0.852 86 N CB -0.433 38.105 38.487 0.084 0.000 0.998 86 N HN 0.224 nan 8.380 nan 0.000 0.424 87 Y N 2.068 122.399 120.300 0.051 0.000 2.224 87 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 87 Y C 2.228 178.164 175.900 0.060 0.000 1.146 87 Y CA 0.911 59.049 58.100 0.064 0.000 1.182 87 Y CB -0.430 38.067 38.460 0.061 0.000 0.983 87 Y HN -0.215 nan 8.280 nan 0.000 0.524 88 V N 0.665 120.601 119.914 0.038 0.000 2.358 88 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 88 V C 2.436 178.492 176.094 -0.063 0.000 1.047 88 V CA 2.277 64.533 62.300 -0.074 0.000 1.035 88 V CB -0.644 31.183 31.823 0.008 0.000 0.658 88 V HN 0.336 nan 8.190 nan 0.000 0.452 89 K N -0.196 120.206 120.400 0.003 0.000 2.097 89 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 89 K C 2.113 178.727 176.600 0.024 0.000 1.049 89 K CA 1.606 57.905 56.287 0.019 0.000 0.933 89 K CB -0.209 32.318 32.500 0.044 0.000 0.717 89 K HN 0.350 nan 8.250 nan 0.000 0.442 90 L N 1.356 122.602 121.223 0.038 0.000 2.027 90 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 90 L C 1.838 178.704 176.870 -0.006 0.000 1.074 90 L CA 1.520 56.410 54.840 0.084 0.000 0.745 90 L CB -0.455 41.710 42.059 0.177 0.000 0.898 90 L HN 0.214 nan 8.230 nan 0.000 0.433 91 L N -0.286 120.837 121.223 -0.167 0.000 2.079 91 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 91 L C 2.686 179.499 176.870 -0.095 0.000 1.081 91 L CA 1.861 56.572 54.840 -0.214 0.000 0.752 91 L CB -0.694 41.145 42.059 -0.367 0.000 0.896 91 L HN 0.368 nan 8.230 nan 0.000 0.433 92 K N 0.623 120.984 120.400 -0.065 0.000 1.985 92 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 92 K C 1.924 178.523 176.600 -0.002 0.000 1.047 92 K CA 1.752 58.021 56.287 -0.030 0.000 0.932 92 K CB -0.072 32.417 32.500 -0.018 0.000 0.716 92 K HN 0.294 nan 8.250 nan 0.000 0.439 93 E N 0.317 120.530 120.200 0.022 0.000 2.219 93 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 93 E C 1.516 178.145 176.600 0.049 0.000 0.998 93 E CA 1.078 57.504 56.400 0.043 0.000 0.818 93 E CB -0.072 29.674 29.700 0.076 0.000 0.741 93 E HN 0.372 nan 8.360 nan 0.000 0.477 94 L N 0.718 121.971 121.223 0.051 0.000 2.653 94 L HA 0.048 4.388 4.340 -0.000 0.000 0.231 94 L C -0.324 176.560 176.870 0.024 0.000 1.153 94 L CA -0.202 54.675 54.840 0.061 0.000 0.933 94 L CB 0.055 42.163 42.059 0.081 0.000 1.175 94 L HN -0.006 nan 8.230 nan 0.000 0.473 95 D N 1.172 121.575 120.400 0.005 0.000 2.699 95 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 95 D C -0.336 175.953 176.300 -0.019 0.000 1.136 95 D CA 0.895 54.892 54.000 -0.006 0.000 0.668 95 D CB -1.097 39.705 40.800 0.003 0.000 1.060 95 D HN 0.278 nan 8.370 nan 0.000 0.429 96 L N -0.598 120.600 121.223 -0.042 0.000 2.327 96 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 96 L C 0.736 177.551 176.870 -0.091 0.000 1.024 96 L CA -0.710 54.090 54.840 -0.067 0.000 0.825 96 L CB 2.271 44.278 42.059 -0.087 0.000 1.386 96 L HN 0.052 nan 8.230 nan 0.000 0.417 97 T N -2.118 112.375 114.554 -0.101 0.000 2.916 97 T HA 0.338 4.688 4.350 -0.000 0.000 0.292 97 T C 0.481 175.096 174.700 -0.143 0.000 1.055 97 T CA -0.730 61.306 62.100 -0.107 0.000 1.009 97 T CB 1.717 70.539 68.868 -0.077 0.000 1.118 97 T HN 0.438 nan 8.240 nan 0.000 0.497 98 L N 0.801 121.941 121.223 -0.139 0.000 2.081 98 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 98 L C 2.486 179.231 176.870 -0.208 0.000 1.080 98 L CA 1.942 56.686 54.840 -0.160 0.000 0.754 98 L CB -0.982 41.022 42.059 -0.093 0.000 0.893 98 L HN 0.797 nan 8.230 nan 0.000 0.433 99 E N 0.166 120.276 120.200 -0.150 0.000 2.070 99 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 99 E C 1.919 178.430 176.600 -0.149 0.000 1.004 99 E CA 1.643 57.959 56.400 -0.140 0.000 0.805 99 E CB -0.375 29.271 29.700 -0.090 0.000 0.744 99 E HN 0.630 nan 8.360 nan 0.000 0.451 100 D N 0.064 120.388 120.400 -0.127 0.000 2.117 100 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 100 D C 1.811 178.032 176.300 -0.131 0.000 0.987 100 D CA 1.366 55.301 54.000 -0.107 0.000 0.829 100 D CB -0.181 40.567 40.800 -0.087 0.000 0.961 100 D HN 0.171 nan 8.370 nan 0.000 0.460 101 A N 1.433 124.150 122.820 -0.173 0.000 1.845 101 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 101 A C 2.415 179.808 177.584 -0.319 0.000 1.195 101 A CA 1.022 52.960 52.037 -0.166 0.000 0.616 101 A CB -0.918 18.031 19.000 -0.086 0.000 0.832 101 A HN 0.156 nan 8.150 nan 0.000 0.443 102 I N -0.421 119.798 120.570 -0.586 0.000 2.248 102 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 102 I C 2.497 178.490 176.117 -0.208 0.000 1.107 102 I CA 1.982 62.927 61.300 -0.591 0.000 1.373 102 I CB -0.199 37.501 38.000 -0.501 0.000 1.055 102 I HN 0.384 nan 8.210 nan 0.000 0.418 103 K N 0.504 120.813 120.400 -0.153 0.000 2.432 103 K HA -0.008 4.312 4.320 -0.000 0.000 0.196 103 K C 0.386 176.957 176.600 -0.048 0.000 1.038 103 K CA 0.377 56.618 56.287 -0.077 0.000 0.986 103 K CB 0.121 32.581 32.500 -0.067 0.000 0.782 103 K HN 0.149 nan 8.250 nan 0.000 0.485 104 T N 2.144 116.664 114.554 -0.056 0.000 2.888 104 T HA -0.054 4.296 4.350 -0.000 0.000 0.301 104 T C -0.300 174.391 174.700 -0.015 0.000 1.001 104 T CA 0.034 62.110 62.100 -0.040 0.000 1.147 104 T CB 1.003 69.832 68.868 -0.066 0.000 0.931 104 T HN 0.202 nan 8.240 nan 0.000 0.541 105 E N 4.613 124.807 120.200 -0.010 0.000 2.257 105 E HA 0.156 4.506 4.350 -0.000 0.000 0.278 105 E C -2.405 174.190 176.600 -0.009 0.000 1.049 105 E CA -1.925 54.478 56.400 0.005 0.000 0.876 105 E CB 0.541 30.252 29.700 0.018 0.000 1.035 105 E HN 0.256 nan 8.360 nan 0.000 0.419 106 P HA 0.051 nan 4.420 nan 0.000 0.276 106 P C -0.540 176.758 177.300 -0.003 0.000 1.230 106 P CA -0.233 62.858 63.100 -0.015 0.000 0.776 106 P CB 0.910 32.616 31.700 0.010 0.000 0.888 107 T N 0.578 115.122 114.554 -0.017 0.000 2.734 107 T HA -0.018 4.332 4.350 -0.000 0.000 0.314 107 T C 1.176 175.890 174.700 0.024 0.000 1.057 107 T CA -0.468 61.643 62.100 0.019 0.000 1.047 107 T CB 0.243 69.120 68.868 0.015 0.000 0.991 107 T HN 0.161 nan 8.240 nan 0.000 0.540 108 L N 1.566 122.812 121.223 0.038 0.000 2.012 108 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 108 L C 2.653 179.569 176.870 0.077 0.000 1.073 108 L CA 1.537 56.407 54.840 0.051 0.000 0.748 108 L CB -0.975 41.115 42.059 0.052 0.000 0.891 108 L HN 0.713 nan 8.230 nan 0.000 0.431 109 V N 0.391 120.354 119.914 0.080 0.000 2.282 109 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 109 V C 2.544 178.745 176.094 0.178 0.000 1.057 109 V CA 2.110 64.495 62.300 0.142 0.000 1.032 109 V CB -1.093 30.776 31.823 0.076 0.000 0.645 109 V HN 0.619 nan 8.190 nan 0.000 0.447 110 N N 0.401 119.173 118.700 0.119 0.000 2.025 110 N HA -0.167 4.573 4.740 -0.000 0.000 0.194 110 N C 2.048 177.608 175.510 0.083 0.000 1.044 110 N CA 2.230 55.420 53.050 0.233 0.000 0.851 110 N CB -0.396 38.161 38.487 0.118 0.000 1.036 110 N HN 0.461 nan 8.380 nan 0.000 0.422 111 S N 0.732 116.453 115.700 0.035 0.000 2.359 111 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 111 S C 2.105 176.687 174.600 -0.031 0.000 1.039 111 S CA 1.565 59.760 58.200 -0.009 0.000 1.042 111 S CB -0.723 62.482 63.200 0.009 0.000 0.915 111 S HN 0.627 nan 8.310 nan 0.000 0.439 112 A N 0.961 123.793 122.820 0.020 0.000 1.873 112 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 112 A C 2.022 179.459 177.584 -0.245 0.000 1.193 112 A CA 1.970 54.025 52.037 0.031 0.000 0.629 112 A CB -1.123 18.015 19.000 0.230 0.000 0.826 112 A HN 0.558 nan 8.150 nan 0.000 0.447 113 Y N 0.067 119.957 120.300 -0.683 0.000 2.128 113 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 113 Y C 2.320 177.855 175.900 -0.607 0.000 1.154 113 Y CA 1.884 59.256 58.100 -1.214 0.000 1.149 113 Y CB -0.504 37.464 38.460 -0.819 0.000 0.976 113 Y HN 0.239 nan 8.280 nan 0.000 0.505 114 M N 0.098 119.434 119.600 -0.440 0.000 2.159 114 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 114 M C 1.630 177.761 176.300 -0.281 0.000 1.063 114 M CA 1.480 56.512 55.300 -0.447 0.000 1.110 114 M CB -1.242 31.158 32.600 -0.333 0.000 1.374 114 M HN 0.210 nan 8.290 nan 0.000 0.411 115 D N -0.367 119.929 120.400 -0.173 0.000 2.144 115 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 115 D C 1.798 178.075 176.300 -0.038 0.000 0.978 115 D CA 0.832 54.781 54.000 -0.086 0.000 0.833 115 D CB -0.415 40.370 40.800 -0.023 0.000 0.961 115 D HN 0.371 nan 8.370 nan 0.000 0.470 116 F N 1.258 121.111 119.950 -0.163 0.000 2.134 116 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 116 F C 2.165 177.931 175.800 -0.056 0.000 1.097 116 F CA 1.249 59.222 58.000 -0.045 0.000 1.264 116 F CB -0.349 38.653 39.000 0.003 0.000 1.001 116 F HN -0.169 nan 8.300 nan 0.000 0.479 117 M N -0.273 119.024 119.600 -0.505 0.000 2.067 117 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 117 M C 2.254 178.334 176.300 -0.367 0.000 1.069 117 M CA 1.789 56.744 55.300 -0.576 0.000 1.117 117 M CB -0.845 31.489 32.600 -0.444 0.000 1.334 117 M HN 0.377 nan 8.290 nan 0.000 0.407 118 L N 0.743 121.820 121.223 -0.244 0.000 2.017 118 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 118 L C 2.589 179.411 176.870 -0.080 0.000 1.073 118 L CA 2.120 56.876 54.840 -0.142 0.000 0.745 118 L CB -0.873 41.115 42.059 -0.119 0.000 0.894 118 L HN 0.226 nan 8.230 nan 0.000 0.432 119 A N -1.696 121.076 122.820 -0.080 0.000 1.902 119 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 119 A C 2.246 179.838 177.584 0.013 0.000 1.181 119 A CA 2.328 54.371 52.037 0.010 0.000 0.623 119 A CB -1.166 17.857 19.000 0.039 0.000 0.818 119 A HN 0.524 nan 8.150 nan 0.000 0.443 120 T N 0.175 114.641 114.554 -0.148 0.000 2.857 120 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 120 T C 2.218 176.856 174.700 -0.103 0.000 1.048 120 T CA 1.304 63.310 62.100 -0.157 0.000 1.139 120 T CB -0.403 68.231 68.868 -0.391 0.000 0.874 120 T HN 0.582 nan 8.240 nan 0.000 0.455 121 A N 0.655 123.407 122.820 -0.112 0.000 1.933 121 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 121 A C 2.086 179.656 177.584 -0.023 0.000 1.175 121 A CA 1.531 53.529 52.037 -0.066 0.000 0.628 121 A CB -0.981 17.981 19.000 -0.063 0.000 0.814 121 A HN 0.629 nan 8.150 nan 0.000 0.444 122 Y N 1.444 121.699 120.300 -0.075 0.000 2.133 122 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 122 Y C 2.346 178.225 175.900 -0.034 0.000 1.134 122 Y CA 2.366 60.437 58.100 -0.049 0.000 1.133 122 Y CB -0.123 38.310 38.460 -0.045 0.000 0.987 122 Y HN 0.401 nan 8.280 nan 0.000 0.502 123 K N -0.280 120.038 120.400 -0.136 0.000 2.243 123 K HA 0.214 4.534 4.320 -0.000 0.000 0.201 123 K C 1.055 177.556 176.600 -0.165 0.000 1.051 123 K CA 0.779 56.940 56.287 -0.211 0.000 0.970 123 K CB -0.151 32.363 32.500 0.024 0.000 0.755 123 K HN 0.292 nan 8.250 nan 0.000 0.465 124 G N 1.639 110.374 108.800 -0.109 0.000 2.521 124 G HA2 0.245 4.205 3.960 -0.000 0.000 0.323 124 G HA3 0.245 4.205 3.960 -0.000 0.000 0.323 124 G C -0.779 174.072 174.900 -0.082 0.000 1.211 124 G CA -0.893 44.161 45.100 -0.076 0.000 0.979 124 G HN 0.349 nan 8.290 nan 0.000 0.490 125 N N -1.402 117.264 118.700 -0.056 0.000 2.255 125 N HA 0.110 4.850 4.740 -0.000 0.000 0.253 125 N C 1.575 177.061 175.510 -0.040 0.000 1.313 125 N CA 0.193 53.214 53.050 -0.049 0.000 0.912 125 N CB 0.321 38.789 38.487 -0.032 0.000 1.145 125 N HN 0.581 nan 8.380 nan 0.000 0.511 126 I N -3.167 117.382 120.570 -0.035 0.000 2.394 126 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 126 I C 1.450 177.554 176.117 -0.020 0.000 1.136 126 I CA 1.185 62.465 61.300 -0.032 0.000 1.425 126 I CB -0.242 37.737 38.000 -0.034 0.000 1.079 126 I HN 0.353 nan 8.210 nan 0.000 0.425 127 I N 1.786 122.351 120.570 -0.009 0.000 2.286 127 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 127 I C 2.567 178.701 176.117 0.029 0.000 1.115 127 I CA 1.582 62.888 61.300 0.010 0.000 1.392 127 I CB -1.409 36.602 38.000 0.017 0.000 1.065 127 I HN 0.445 nan 8.210 nan 0.000 0.418 128 E N 0.650 120.861 120.200 0.018 0.000 2.106 128 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 128 E C 2.327 178.936 176.600 0.015 0.000 0.984 128 E CA 1.063 57.481 56.400 0.029 0.000 0.806 128 E CB -0.305 29.402 29.700 0.011 0.000 0.750 128 E HN 0.550 nan 8.360 nan 0.000 0.458 129 G N 1.497 110.287 108.800 -0.017 0.000 2.404 129 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 129 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 129 G C 1.602 176.492 174.900 -0.016 0.000 1.174 129 G CA 0.406 45.480 45.100 -0.044 0.000 0.780 129 G HN 0.065 nan 8.290 nan 0.000 0.537 130 L N 0.573 121.798 121.223 0.003 0.000 2.083 130 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 130 L C 3.136 180.069 176.870 0.104 0.000 1.083 130 L CA 1.524 56.376 54.840 0.020 0.000 0.752 130 L CB -0.802 41.250 42.059 -0.012 0.000 0.899 130 L HN 0.159 nan 8.230 nan 0.000 0.433 131 T N -0.121 114.517 114.554 0.140 0.000 2.881 131 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 131 T C 1.892 176.781 174.700 0.315 0.000 1.068 131 T CA 1.191 63.454 62.100 0.272 0.000 1.131 131 T CB -0.183 68.837 68.868 0.255 0.000 0.871 131 T HN 0.459 nan 8.240 nan 0.000 0.479 132 A N 0.683 123.611 122.820 0.180 0.000 2.119 132 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 132 A C 2.013 179.718 177.584 0.201 0.000 1.153 132 A CA 0.739 52.868 52.037 0.153 0.000 0.692 132 A CB -0.426 18.415 19.000 -0.266 0.000 0.799 132 A HN 0.514 nan 8.150 nan 0.000 0.458 133 L N -1.472 119.871 121.223 0.199 0.000 2.590 133 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 133 L C 2.073 179.216 176.870 0.456 0.000 1.099 133 L CA -0.076 54.934 54.840 0.283 0.000 0.872 133 L CB -0.125 42.087 42.059 0.256 0.000 1.088 133 L HN 0.321 nan 8.230 nan 0.000 0.479 134 L N 1.554 123.037 121.223 0.432 0.000 2.056 134 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 134 L C -0.468 176.804 176.870 0.669 0.000 1.078 134 L CA 2.060 57.248 54.840 0.580 0.000 0.749 134 L CB -1.165 41.307 42.059 0.689 0.000 0.901 134 L HN 0.035 nan 8.230 nan 0.000 0.433 135 P HA -0.204 nan 4.420 nan 0.000 0.216 135 P C 2.084 179.598 177.300 0.358 0.000 1.153 135 P CA 1.698 64.949 63.100 0.252 0.000 0.858 135 P CB -0.262 31.393 31.700 -0.075 0.000 0.789 136 C N -1.330 118.209 119.300 0.398 0.000 2.440 136 C HA -0.207 4.253 4.460 -0.000 0.000 0.282 136 C C 2.417 177.606 174.990 0.332 0.000 1.223 136 C CA 1.008 60.228 59.018 0.337 0.000 1.744 136 C CB -1.996 25.869 27.740 0.209 0.000 2.061 136 C HN 0.065 nan 8.230 nan 0.000 0.456 137 F N -0.201 119.935 119.950 0.309 0.000 2.095 137 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 137 F C 2.334 178.449 175.800 0.524 0.000 1.104 137 F CA 2.342 60.553 58.000 0.351 0.000 1.232 137 F CB -0.991 38.126 39.000 0.194 0.000 0.987 137 F HN 0.463 nan 8.300 nan 0.000 0.475 138 W N 1.520 123.151 121.300 0.552 0.000 2.379 138 W HA -0.167 4.493 4.660 -0.000 0.000 0.307 138 W C 2.881 179.702 176.519 0.504 0.000 1.200 138 W CA 2.012 59.688 57.345 0.553 0.000 1.297 138 W CB -1.162 28.715 29.460 0.696 0.000 1.140 138 W HN 0.126 nan 8.180 nan 0.000 0.507 139 S N -1.003 114.929 115.700 0.388 0.000 2.399 139 S HA -0.274 4.196 4.470 -0.000 0.000 0.231 139 S C 1.866 176.528 174.600 0.103 0.000 1.022 139 S CA 1.351 59.417 58.200 -0.224 0.000 0.983 139 S CB -1.313 61.440 63.200 -0.746 0.000 0.803 139 S HN 0.243 nan 8.310 nan 0.000 0.480 140 Y N 2.089 122.463 120.300 0.123 0.000 2.293 140 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 140 Y C 2.870 178.803 175.900 0.055 0.000 1.137 140 Y CA 0.368 58.441 58.100 -0.045 0.000 1.202 140 Y CB -0.821 37.444 38.460 -0.326 0.000 0.990 140 Y HN 0.429 nan 8.280 nan 0.000 0.537 141 A N -0.346 122.796 122.820 0.537 0.000 1.898 141 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 141 A C 2.125 179.955 177.584 0.411 0.000 1.183 141 A CA 1.320 53.704 52.037 0.579 0.000 0.622 141 A CB -0.304 19.123 19.000 0.711 0.000 0.824 141 A HN 0.228 nan 8.150 nan 0.000 0.444 142 E N 0.222 120.685 120.200 0.438 0.000 2.110 142 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 142 E C 1.942 178.633 176.600 0.151 0.000 0.988 142 E CA 0.943 57.559 56.400 0.359 0.000 0.804 142 E CB -0.405 29.633 29.700 0.563 0.000 0.745 142 E HN 0.718 nan 8.360 nan 0.000 0.458 143 I N 0.954 121.622 120.570 0.164 0.000 2.179 143 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 143 I C 2.464 178.435 176.117 -0.244 0.000 1.088 143 I CA 1.200 62.479 61.300 -0.035 0.000 1.357 143 I CB -0.354 37.576 38.000 -0.116 0.000 1.051 143 I HN 0.009 nan 8.210 nan 0.000 0.409 144 A N 0.455 123.225 122.820 -0.083 0.000 1.877 144 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 144 A C 2.210 179.809 177.584 0.025 0.000 1.186 144 A CA 2.114 54.161 52.037 0.017 0.000 0.620 144 A CB -0.624 18.589 19.000 0.356 0.000 0.822 144 A HN 0.434 nan 8.150 nan 0.000 0.443 145 E N -0.966 119.275 120.200 0.068 0.000 2.085 145 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 145 E C 1.776 178.325 176.600 -0.085 0.000 0.994 145 E CA 1.873 58.296 56.400 0.040 0.000 0.801 145 E CB -0.620 29.135 29.700 0.090 0.000 0.743 145 E HN 0.672 nan 8.360 nan 0.000 0.453 146 Y N -0.253 119.826 120.300 -0.369 0.000 2.224 146 Y HA -0.188 4.362 4.550 0.000 0.000 0.289 146 Y C 1.495 177.044 175.900 -0.585 0.000 1.146 146 Y CA 2.091 59.824 58.100 -0.612 0.000 1.182 146 Y CB 0.145 37.961 38.460 -1.074 0.000 0.983 146 Y HN 0.229 nan 8.280 nan 0.000 0.524 147 H N -0.408 118.574 119.070 -0.146 0.000 2.487 147 H HA 0.144 4.700 4.556 -0.000 0.000 0.290 147 H C 1.741 177.062 175.328 -0.012 0.000 1.081 147 H CA 0.047 56.015 56.048 -0.133 0.000 1.116 147 H CB 0.227 29.801 29.762 -0.313 0.000 1.560 147 H HN 0.381 nan 8.280 nan 0.000 0.548 148 K N 1.504 121.939 120.400 0.058 0.000 2.034 148 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 148 K C 1.647 178.315 176.600 0.114 0.000 1.051 148 K CA 2.292 58.644 56.287 0.108 0.000 0.931 148 K CB 0.215 32.746 32.500 0.051 0.000 0.715 148 K HN 0.310 nan 8.250 nan 0.000 0.446 149 D N 0.548 120.984 120.400 0.061 0.000 2.097 149 D HA -0.224 4.416 4.640 -0.000 0.000 0.195 149 D C 1.462 177.816 176.300 0.089 0.000 0.989 149 D CA 1.522 55.555 54.000 0.055 0.000 0.827 149 D CB -0.450 40.358 40.800 0.013 0.000 0.966 149 D HN 0.335 nan 8.370 nan 0.000 0.456 150 K N 0.268 120.741 120.400 0.123 0.000 2.152 150 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 150 K C 2.432 179.129 176.600 0.163 0.000 1.048 150 K CA 0.498 56.867 56.287 0.136 0.000 0.933 150 K CB -0.121 32.477 32.500 0.163 0.000 0.721 150 K HN 0.190 nan 8.250 nan 0.000 0.447 151 L N 1.659 123.025 121.223 0.239 0.000 2.005 151 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 151 L C 2.553 179.508 176.870 0.143 0.000 1.072 151 L CA 1.332 56.313 54.840 0.235 0.000 0.744 151 L CB -0.228 42.041 42.059 0.350 0.000 0.895 151 L HN 0.153 nan 8.230 nan 0.000 0.433 152 R N -0.934 119.640 120.500 0.124 0.000 2.397 152 R HA -0.177 4.163 4.340 -0.000 0.000 0.213 152 R C 0.996 177.335 176.300 0.065 0.000 1.102 152 R CA 1.636 57.787 56.100 0.085 0.000 1.040 152 R CB -0.395 29.948 30.300 0.072 0.000 0.844 152 R HN 0.362 nan 8.270 nan 0.000 0.478 153 D N -0.062 120.379 120.400 0.068 0.000 2.540 153 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 153 D C -0.737 175.589 176.300 0.044 0.000 1.250 153 D CA -0.275 53.754 54.000 0.048 0.000 0.817 153 D CB 0.068 40.894 40.800 0.043 0.000 1.060 153 D HN 0.139 nan 8.370 nan 0.000 0.508 154 N N 1.810 120.544 118.700 0.056 0.000 2.468 154 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 154 N C -1.716 173.803 175.510 0.015 0.000 1.199 154 N CA -0.956 52.122 53.050 0.047 0.000 0.928 154 N CB 1.881 40.410 38.487 0.070 0.000 1.059 154 N HN -0.054 nan 8.380 nan 0.000 0.467 155 P HA 0.014 nan 4.420 nan 0.000 0.217 155 P C 0.040 177.294 177.300 -0.078 0.000 1.150 155 P CA 1.024 64.104 63.100 -0.034 0.000 0.832 155 P CB 0.226 31.904 31.700 -0.037 0.000 0.787 156 I N 0.550 121.039 120.570 -0.135 0.000 2.347 156 I HA 0.067 4.237 4.170 -0.000 0.000 0.294 156 I C 1.791 177.792 176.117 -0.194 0.000 1.090 156 I CA -0.218 60.917 61.300 -0.276 0.000 1.314 156 I CB 0.638 38.227 38.000 -0.684 0.000 1.423 156 I HN -0.089 nan 8.210 nan 0.000 0.503 157 K N 6.014 126.338 120.400 -0.127 0.000 2.074 157 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 157 K C 1.772 178.363 176.600 -0.015 0.000 1.048 157 K CA 1.820 58.077 56.287 -0.050 0.000 0.926 157 K CB 0.055 32.535 32.500 -0.032 0.000 0.713 157 K HN 0.639 nan 8.250 nan 0.000 0.444 158 I N 0.246 120.777 120.570 -0.065 0.000 2.226 158 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 158 I C 1.932 178.154 176.117 0.175 0.000 1.100 158 I CA 1.032 62.363 61.300 0.052 0.000 1.374 158 I CB -0.358 37.661 38.000 0.031 0.000 1.057 158 I HN 0.214 nan 8.210 nan 0.000 0.413 159 Y N 1.008 121.216 120.300 -0.153 0.000 2.224 159 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 159 Y C 2.712 178.614 175.900 0.004 0.000 1.146 159 Y CA 0.866 58.831 58.100 -0.226 0.000 1.182 159 Y CB -0.968 37.278 38.460 -0.357 0.000 0.983 159 Y HN 0.118 nan 8.280 nan 0.000 0.524 160 R N 0.257 120.856 120.500 0.164 0.000 2.073 160 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 160 R C 2.102 178.486 176.300 0.140 0.000 1.134 160 R CA 1.540 57.716 56.100 0.127 0.000 0.952 160 R CB -0.257 30.089 30.300 0.077 0.000 0.850 160 R HN 0.472 nan 8.270 nan 0.000 0.433 161 E N -0.460 119.827 120.200 0.145 0.000 2.038 161 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 161 E C 1.683 178.371 176.600 0.147 0.000 1.000 161 E CA 1.426 57.901 56.400 0.125 0.000 0.803 161 E CB -0.278 29.502 29.700 0.132 0.000 0.750 161 E HN 0.381 nan 8.360 nan 0.000 0.448 162 W N 1.413 122.766 121.300 0.088 0.000 2.317 162 W HA -0.213 4.447 4.660 -0.000 0.000 0.318 162 W C 2.324 178.889 176.519 0.077 0.000 1.227 162 W CA 2.419 59.851 57.345 0.144 0.000 1.269 162 W CB -0.716 28.918 29.460 0.290 0.000 1.155 162 W HN 0.053 nan 8.180 nan 0.000 0.484 163 G N 0.336 109.265 108.800 0.216 0.000 2.402 163 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 163 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 163 G C 1.528 176.430 174.900 0.003 0.000 1.162 163 G CA 1.112 46.258 45.100 0.077 0.000 0.777 163 G HN 0.127 nan 8.290 nan 0.000 0.539 164 K N 0.752 121.153 120.400 0.001 0.000 2.218 164 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 164 K C 2.493 179.013 176.600 -0.133 0.000 1.046 164 K CA 0.815 57.098 56.287 -0.008 0.000 0.933 164 K CB -1.043 31.463 32.500 0.009 0.000 0.728 164 K HN 0.324 nan 8.250 nan 0.000 0.454 165 V N 0.716 120.402 119.914 -0.381 0.000 2.324 165 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 165 V C 1.965 177.719 176.094 -0.567 0.000 1.060 165 V CA 1.740 63.706 62.300 -0.557 0.000 1.042 165 V CB -0.855 30.411 31.823 -0.928 0.000 0.650 165 V HN 0.241 nan 8.190 nan 0.000 0.450 166 Y N -1.043 119.120 120.300 -0.228 0.000 2.561 166 Y HA 0.048 4.598 4.550 -0.000 0.000 0.291 166 Y C 1.955 177.947 175.900 0.153 0.000 1.141 166 Y CA 0.118 58.115 58.100 -0.171 0.000 1.303 166 Y CB -0.023 38.366 38.460 -0.118 0.000 1.015 166 Y HN 0.157 nan 8.280 nan 0.000 0.547 167 L N -0.471 120.877 121.223 0.207 0.000 2.554 167 L HA 0.098 4.438 4.340 -0.000 0.000 0.225 167 L C 1.117 178.091 176.870 0.173 0.000 1.104 167 L CA 0.247 55.213 54.840 0.210 0.000 0.866 167 L CB -1.256 40.904 42.059 0.167 0.000 1.047 167 L HN 0.122 nan 8.230 nan 0.000 0.468 168 S N -0.100 115.688 115.700 0.147 0.000 2.573 168 S HA 0.039 4.509 4.470 -0.000 0.000 0.277 168 S C 1.242 175.936 174.600 0.155 0.000 1.346 168 S CA -0.363 57.911 58.200 0.125 0.000 1.034 168 S CB 0.897 64.152 63.200 0.092 0.000 0.879 168 S HN 0.213 nan 8.310 nan 0.000 0.528 169 N N 1.927 120.692 118.700 0.109 0.000 2.166 169 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 169 N C 1.482 177.047 175.510 0.090 0.000 1.019 169 N CA 1.528 54.633 53.050 0.092 0.000 0.856 169 N CB -0.543 37.981 38.487 0.062 0.000 0.993 169 N HN 0.749 nan 8.380 nan 0.000 0.426 170 E N -0.044 120.215 120.200 0.099 0.000 2.051 170 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 170 E C 1.726 178.397 176.600 0.119 0.000 0.991 170 E CA 0.793 57.248 56.400 0.091 0.000 0.799 170 E CB -0.464 29.291 29.700 0.091 0.000 0.748 170 E HN 0.424 nan 8.360 nan 0.000 0.449 171 Y N 0.814 121.163 120.300 0.081 0.000 2.200 171 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 171 Y C 1.806 177.799 175.900 0.155 0.000 1.137 171 Y CA 1.264 59.444 58.100 0.133 0.000 1.163 171 Y CB -0.110 38.441 38.460 0.152 0.000 0.988 171 Y HN -0.025 nan 8.280 nan 0.000 0.518 172 L N -0.107 121.199 121.223 0.137 0.000 2.083 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 172 L C 1.938 178.796 176.870 -0.020 0.000 1.083 172 L CA 1.757 56.644 54.840 0.078 0.000 0.752 172 L CB -0.560 41.583 42.059 0.139 0.000 0.899 172 L HN 0.326 nan 8.230 nan 0.000 0.433 173 N N -0.332 118.359 118.700 -0.016 0.000 2.270 173 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 173 N C 1.769 177.223 175.510 -0.092 0.000 1.016 173 N CA 0.487 53.512 53.050 -0.042 0.000 0.870 173 N CB 0.050 38.527 38.487 -0.016 0.000 0.979 173 N HN 0.148 nan 8.380 nan 0.000 0.431 174 L N 1.222 122.372 121.223 -0.122 0.000 2.027 174 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 174 L C 1.912 178.642 176.870 -0.235 0.000 1.074 174 L CA 1.474 56.214 54.840 -0.166 0.000 0.745 174 L CB -0.615 41.354 42.059 -0.151 0.000 0.898 174 L HN -0.098 nan 8.230 nan 0.000 0.433 175 V N 0.606 120.359 119.914 -0.267 0.000 2.343 175 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 175 V C 2.698 178.649 176.094 -0.238 0.000 1.051 175 V CA 1.701 63.866 62.300 -0.226 0.000 1.036 175 V CB -1.857 29.885 31.823 -0.134 0.000 0.654 175 V HN 0.644 nan 8.190 nan 0.000 0.451 176 G N 0.333 109.018 108.800 -0.192 0.000 2.446 176 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 176 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 176 G C 1.656 176.452 174.900 -0.173 0.000 1.168 176 G CA 1.180 46.172 45.100 -0.179 0.000 0.771 176 G HN 0.451 nan 8.290 nan 0.000 0.551 177 R N 0.560 120.967 120.500 -0.156 0.000 2.096 177 R HA 0.082 4.422 4.340 -0.000 0.000 0.235 177 R C 2.526 178.726 176.300 -0.167 0.000 1.127 177 R CA 1.149 57.163 56.100 -0.144 0.000 0.968 177 R CB -0.771 29.449 30.300 -0.133 0.000 0.861 177 R HN 0.418 nan 8.270 nan 0.000 0.440 178 L N -0.098 120.997 121.223 -0.213 0.000 2.083 178 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 178 L C 2.581 179.352 176.870 -0.165 0.000 1.083 178 L CA 1.476 56.187 54.840 -0.216 0.000 0.752 178 L CB -0.430 41.450 42.059 -0.299 0.000 0.899 178 L HN 0.215 nan 8.230 nan 0.000 0.433 179 R N 0.153 120.530 120.500 -0.205 0.000 2.115 179 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 179 R C 2.286 178.497 176.300 -0.148 0.000 1.111 179 R CA 0.991 56.963 56.100 -0.214 0.000 0.976 179 R CB -0.174 29.906 30.300 -0.367 0.000 0.870 179 R HN 0.316 nan 8.270 nan 0.000 0.445 180 K N 1.252 121.570 120.400 -0.137 0.000 2.057 180 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 180 K C 2.034 178.585 176.600 -0.081 0.000 1.050 180 K CA 1.168 57.394 56.287 -0.101 0.000 0.935 180 K CB -0.035 32.408 32.500 -0.095 0.000 0.715 180 K HN 0.058 nan 8.250 nan 0.000 0.439 181 I N 1.127 121.645 120.570 -0.087 0.000 2.127 181 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 181 I C 2.325 178.413 176.117 -0.048 0.000 1.075 181 I CA 1.350 62.608 61.300 -0.070 0.000 1.334 181 I CB -0.259 37.692 38.000 -0.083 0.000 1.040 181 I HN 0.190 nan 8.210 nan 0.000 0.405 182 I N 0.549 121.093 120.570 -0.043 0.000 2.208 182 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 182 I C 1.930 178.044 176.117 -0.006 0.000 1.097 182 I CA 1.422 62.717 61.300 -0.009 0.000 1.363 182 I CB -0.513 37.496 38.000 0.015 0.000 1.051 182 I HN 0.272 nan 8.210 nan 0.000 0.413 183 D N 0.321 120.702 120.400 -0.031 0.000 2.269 183 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 183 D C 2.109 178.397 176.300 -0.020 0.000 0.963 183 D CA 1.398 55.382 54.000 -0.026 0.000 0.864 183 D CB 0.013 40.782 40.800 -0.052 0.000 0.936 183 D HN 0.359 nan 8.370 nan 0.000 0.505 184 S N -0.255 115.430 115.700 -0.025 0.000 2.631 184 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 184 S C 0.998 175.593 174.600 -0.008 0.000 0.958 184 S CA -0.407 57.780 58.200 -0.022 0.000 0.920 184 S CB -0.060 63.121 63.200 -0.031 0.000 0.776 184 S HN 0.117 nan 8.310 nan 0.000 0.517 185 S N 0.741 116.444 115.700 0.004 0.000 2.671 185 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 185 S C 0.794 175.416 174.600 0.036 0.000 1.174 185 S CA -0.338 57.872 58.200 0.016 0.000 1.004 185 S CB -0.095 63.118 63.200 0.021 0.000 1.077 185 S HN 0.498 nan 8.310 nan 0.000 0.553 186 G N -0.691 108.134 108.800 0.042 0.000 2.559 186 G HA2 0.178 4.138 3.960 -0.000 0.000 0.235 186 G HA3 0.178 4.138 3.960 -0.000 0.000 0.235 186 G C 0.386 175.351 174.900 0.107 0.000 1.266 186 G CA 0.040 45.179 45.100 0.064 0.000 0.847 186 G HN 0.983 nan 8.290 nan 0.000 0.583 187 H N 0.206 119.283 119.070 0.012 0.000 2.502 187 H HA 0.043 4.599 4.556 0.000 0.000 0.283 187 H C 1.883 177.235 175.328 0.039 0.000 1.015 187 H CA 0.932 56.986 56.048 0.011 0.000 1.298 187 H CB -0.021 29.737 29.762 -0.007 0.000 1.411 187 H HN 0.492 nan 8.280 nan 0.000 0.556 188 S N -1.623 114.038 115.700 -0.065 0.000 2.686 188 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 188 S C 1.448 176.033 174.600 -0.025 0.000 1.194 188 S CA -0.228 57.909 58.200 -0.106 0.000 0.990 188 S CB 0.919 64.093 63.200 -0.043 0.000 1.029 188 S HN 0.761 nan 8.310 nan 0.000 0.560 189 G N -0.310 108.480 108.800 -0.016 0.000 2.168 189 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 189 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 189 G C 0.282 175.193 174.900 0.019 0.000 0.997 189 G CA 0.733 45.833 45.100 0.001 0.000 0.708 189 G HN 1.052 nan 8.290 nan 0.000 0.520 190 Y N 1.347 121.603 120.300 -0.073 0.000 2.165 190 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 190 Y C 2.332 178.224 175.900 -0.015 0.000 1.155 190 Y CA 2.198 60.269 58.100 -0.050 0.000 1.164 190 Y CB -0.119 38.292 38.460 -0.082 0.000 0.978 190 Y HN 0.357 nan 8.280 nan 0.000 0.513 191 D N 0.225 120.494 120.400 -0.217 0.000 2.158 191 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 191 D C 2.067 178.234 176.300 -0.221 0.000 0.995 191 D CA 2.098 55.949 54.000 -0.249 0.000 0.846 191 D CB -0.255 40.500 40.800 -0.076 0.000 0.941 191 D HN 0.557 nan 8.370 nan 0.000 0.456 192 R N 0.448 120.868 120.500 -0.133 0.000 2.075 192 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 192 R C 2.199 178.459 176.300 -0.067 0.000 1.126 192 R CA 0.626 56.687 56.100 -0.064 0.000 0.963 192 R CB -0.918 29.369 30.300 -0.022 0.000 0.858 192 R HN 0.060 nan 8.270 nan 0.000 0.435 193 L N 1.234 122.381 121.223 -0.126 0.000 2.046 193 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 193 L C 2.697 179.508 176.870 -0.099 0.000 1.077 193 L CA 1.749 56.550 54.840 -0.066 0.000 0.747 193 L CB -0.999 41.032 42.059 -0.046 0.000 0.896 193 L HN 0.286 nan 8.230 nan 0.000 0.432 194 R N -0.242 120.005 120.500 -0.422 0.000 2.080 194 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 194 R C 2.393 178.682 176.300 -0.020 0.000 1.137 194 R CA 1.620 57.535 56.100 -0.309 0.000 0.943 194 R CB -0.097 29.889 30.300 -0.522 0.000 0.846 194 R HN 0.310 nan 8.270 nan 0.000 0.431 195 R N 0.015 120.495 120.500 -0.033 0.000 2.096 195 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 195 R C 2.418 178.791 176.300 0.120 0.000 1.127 195 R CA 1.633 57.754 56.100 0.035 0.000 0.968 195 R CB -0.468 29.844 30.300 0.020 0.000 0.861 195 R HN 0.317 nan 8.270 nan 0.000 0.440 196 I N 0.156 120.836 120.570 0.183 0.000 2.179 196 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 196 I C 2.241 178.598 176.117 0.399 0.000 1.088 196 I CA 1.320 62.826 61.300 0.343 0.000 1.357 196 I CB -0.224 37.962 38.000 0.310 0.000 1.051 196 I HN 0.038 nan 8.210 nan 0.000 0.409 197 F N 1.245 121.316 119.950 0.202 0.000 2.171 197 F HA -0.187 4.340 4.527 0.000 0.000 0.300 197 F C 2.281 178.194 175.800 0.189 0.000 1.090 197 F CA 1.597 59.738 58.000 0.235 0.000 1.293 197 F CB -0.079 39.032 39.000 0.186 0.000 1.013 197 F HN -0.091 nan 8.300 nan 0.000 0.486 198 I N -0.734 120.004 120.570 0.279 0.000 2.315 198 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 198 I C 2.174 178.270 176.117 -0.035 0.000 1.117 198 I CA 1.544 62.924 61.300 0.133 0.000 1.404 198 I CB -0.684 37.372 38.000 0.092 0.000 1.071 198 I HN 0.110 nan 8.210 nan 0.000 0.419 199 T N 0.362 114.864 114.554 -0.086 0.000 2.708 199 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 199 T C 1.915 176.382 174.700 -0.387 0.000 1.037 199 T CA 1.519 63.417 62.100 -0.336 0.000 1.146 199 T CB -0.677 67.928 68.868 -0.438 0.000 0.865 199 T HN 0.565 nan 8.240 nan 0.000 0.435 200 G N 0.952 109.660 108.800 -0.153 0.000 2.422 200 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 200 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 200 G C 1.877 176.737 174.900 -0.066 0.000 1.146 200 G CA 1.085 46.247 45.100 0.103 0.000 0.769 200 G HN 0.498 nan 8.290 nan 0.000 0.547 201 S N 0.411 116.038 115.700 -0.121 0.000 2.368 201 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 201 S C 2.240 176.749 174.600 -0.152 0.000 1.029 201 S CA 1.223 59.372 58.200 -0.085 0.000 0.988 201 S CB -0.136 63.161 63.200 0.162 0.000 0.838 201 S HN 0.432 nan 8.310 nan 0.000 0.462 202 K N 0.303 120.581 120.400 -0.203 0.000 2.057 202 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 202 K C 1.720 178.123 176.600 -0.329 0.000 1.049 202 K CA 1.142 57.268 56.287 -0.268 0.000 0.931 202 K CB -0.342 31.942 32.500 -0.361 0.000 0.714 202 K HN 0.256 nan 8.250 nan 0.000 0.440 203 F N 2.233 121.913 119.950 -0.450 0.000 2.134 203 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 203 F C 2.458 177.844 175.800 -0.690 0.000 1.097 203 F CA 1.249 58.844 58.000 -0.674 0.000 1.264 203 F CB -0.270 37.995 39.000 -1.224 0.000 1.001 203 F HN 0.022 nan 8.300 nan 0.000 0.479 204 E N -0.080 119.864 120.200 -0.426 0.000 2.058 204 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 204 E C 2.330 178.859 176.600 -0.117 0.000 0.997 204 E CA 0.948 57.178 56.400 -0.283 0.000 0.801 204 E CB -0.895 28.709 29.700 -0.161 0.000 0.746 204 E HN 0.288 nan 8.360 nan 0.000 0.450 205 L N 0.932 122.122 121.223 -0.054 0.000 2.017 205 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 205 L C 2.204 179.112 176.870 0.063 0.000 1.073 205 L CA 2.184 57.064 54.840 0.067 0.000 0.745 205 L CB -0.932 41.128 42.059 0.002 0.000 0.894 205 L HN 0.047 nan 8.230 nan 0.000 0.432 206 A N -1.279 121.536 122.820 -0.008 0.000 1.940 206 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 206 A C 2.268 179.876 177.584 0.039 0.000 1.176 206 A CA 1.877 53.926 52.037 0.020 0.000 0.631 206 A CB -1.141 17.855 19.000 -0.007 0.000 0.814 206 A HN 0.501 nan 8.150 nan 0.000 0.446 207 F N -1.185 118.655 119.950 -0.183 0.000 2.134 207 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 207 F C 2.031 177.656 175.800 -0.292 0.000 1.097 207 F CA 1.689 59.547 58.000 -0.237 0.000 1.264 207 F CB -0.361 38.431 39.000 -0.347 0.000 1.001 207 F HN 0.425 nan 8.300 nan 0.000 0.479 208 W N 0.193 121.450 121.300 -0.071 0.000 2.358 208 W HA -0.177 4.483 4.660 0.000 0.000 0.303 208 W C 2.503 178.744 176.519 -0.463 0.000 1.208 208 W CA 1.005 58.068 57.345 -0.470 0.000 1.274 208 W CB -0.590 28.421 29.460 -0.748 0.000 1.138 208 W HN -0.030 nan 8.180 nan 0.000 0.515 209 E N 1.260 121.465 120.200 0.009 0.000 2.077 209 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 209 E C 1.957 178.691 176.600 0.224 0.000 0.989 209 E CA 2.269 58.866 56.400 0.329 0.000 0.800 209 E CB -0.513 29.374 29.700 0.312 0.000 0.746 209 E HN 0.347 nan 8.360 nan 0.000 0.452 210 M N -1.000 118.632 119.600 0.054 0.000 2.319 210 M HA 0.219 4.699 4.480 -0.000 0.000 0.265 210 M C 2.083 178.418 176.300 0.058 0.000 1.068 210 M CA 1.906 57.220 55.300 0.025 0.000 1.118 210 M CB -0.291 32.271 32.600 -0.064 0.000 1.395 210 M HN 0.048 nan 8.290 nan 0.000 0.435 211 A N 0.038 122.841 122.820 -0.028 0.000 1.968 211 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 211 A C 2.147 179.832 177.584 0.169 0.000 1.169 211 A CA 1.171 53.215 52.037 0.012 0.000 0.638 211 A CB -1.440 17.242 19.000 -0.530 0.000 0.812 211 A HN 0.894 nan 8.150 nan 0.000 0.446 212 W N 0.693 122.041 121.300 0.080 0.000 2.409 212 W HA -0.076 4.584 4.660 0.000 0.000 0.299 212 W C 2.004 178.597 176.519 0.124 0.000 1.203 212 W CA 1.235 58.774 57.345 0.324 0.000 1.298 212 W CB -0.120 29.606 29.460 0.443 0.000 1.127 212 W HN 0.283 nan 8.180 nan 0.000 0.528 213 R N -0.177 120.386 120.500 0.104 0.000 2.193 213 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 213 R C 1.614 177.743 176.300 -0.286 0.000 1.055 213 R CA 0.960 57.010 56.100 -0.083 0.000 0.995 213 R CB -0.682 29.630 30.300 0.019 0.000 0.893 213 R HN 0.266 nan 8.270 nan 0.000 0.459 214 G N 0.427 108.946 108.800 -0.469 0.000 2.198 214 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 214 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 214 G C 0.150 174.538 174.900 -0.854 0.000 1.042 214 G CA 0.181 44.551 45.100 -1.218 0.000 0.791 214 G HN 0.743 nan 8.290 nan 0.000 0.502 215 G N 0.000 108.614 108.800 -0.310 0.000 5.446 215 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 215 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925