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 3iip_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVEG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITASXXKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGTKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 2 L N 1.608 122.802 121.223 -0.049 0.000 2.410 2 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 2 L C 1.101 177.921 176.870 -0.083 0.000 1.144 2 L CA 0.561 55.367 54.840 -0.056 0.000 0.863 2 L CB 0.392 42.422 42.059 -0.050 0.000 1.140 2 L HN 1.027 nan 8.230 nan 0.000 0.463 3 A N 6.087 128.857 122.820 -0.084 0.000 2.440 3 A HA 0.283 4.602 4.320 -0.001 0.000 0.251 3 A C 0.329 177.820 177.584 -0.155 0.000 1.089 3 A CA -0.531 51.437 52.037 -0.114 0.000 0.779 3 A CB 0.210 19.159 19.000 -0.086 0.000 1.022 3 A HN 0.577 nan 8.150 nan 0.000 0.492 4 K N 1.721 121.959 120.400 -0.270 0.000 2.326 4 K HA 0.295 4.615 4.320 -0.001 0.000 0.275 4 K C 0.017 176.472 176.600 -0.241 0.000 1.018 4 K CA 0.247 56.272 56.287 -0.436 0.000 0.962 4 K CB 0.703 32.562 32.500 -1.069 0.000 0.953 4 K HN 0.729 nan 8.250 nan 0.000 0.475 5 R N 1.734 122.202 120.500 -0.053 0.000 2.711 5 R HA 0.496 4.835 4.340 -0.001 0.000 0.284 5 R C -0.225 176.222 176.300 0.244 0.000 0.968 5 R CA -0.897 55.244 56.100 0.068 0.000 0.924 5 R CB 1.259 31.596 30.300 0.062 0.000 1.162 5 R HN 0.367 nan 8.270 nan 0.000 0.465 6 I N 2.324 122.999 120.570 0.176 0.000 2.330 6 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 6 I C -0.586 175.596 176.117 0.109 0.000 1.001 6 I CA -0.640 60.790 61.300 0.215 0.000 1.193 6 I CB 1.262 39.321 38.000 0.099 0.000 1.345 6 I HN 0.445 nan 8.210 nan 0.000 0.461 7 D N 4.838 125.336 120.400 0.162 0.000 2.192 7 D HA 0.586 5.226 4.640 -0.001 0.000 0.246 7 D C -0.003 176.362 176.300 0.108 0.000 1.042 7 D CA -0.141 53.908 54.000 0.082 0.000 0.847 7 D CB 2.147 42.994 40.800 0.079 0.000 1.186 7 D HN 0.630 nan 8.370 nan 0.000 0.461 8 A N 1.518 124.313 122.820 -0.041 0.000 2.274 8 A HA 0.674 4.993 4.320 -0.001 0.000 0.309 8 A C -0.078 177.492 177.584 -0.023 0.000 1.226 8 A CA -0.646 51.367 52.037 -0.041 0.000 0.853 8 A CB 0.651 19.363 19.000 -0.480 0.000 1.146 8 A HN 0.565 nan 8.150 nan 0.000 0.518 9 A N 2.686 125.537 122.820 0.051 0.000 2.320 9 A HA 0.611 4.930 4.320 -0.001 0.000 0.287 9 A C -0.637 177.060 177.584 0.189 0.000 1.181 9 A CA -0.247 51.824 52.037 0.057 0.000 0.831 9 A CB -0.106 18.927 19.000 0.054 0.000 1.102 9 A HN 0.706 nan 8.150 nan 0.000 0.513 10 L N 3.410 124.667 121.223 0.056 0.000 2.313 10 L HA 0.468 4.807 4.340 -0.001 0.000 0.283 10 L C -0.071 176.927 176.870 0.213 0.000 1.013 10 L CA 0.108 55.016 54.840 0.113 0.000 0.816 10 L CB 1.450 43.506 42.059 -0.004 0.000 1.236 10 L HN 0.594 nan 8.230 nan 0.000 0.419 11 I N 4.136 124.847 120.570 0.234 0.000 2.365 11 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 11 I C -0.220 176.028 176.117 0.218 0.000 1.004 11 I CA -0.710 60.757 61.300 0.278 0.000 1.311 11 I CB 1.352 39.513 38.000 0.269 0.000 1.401 11 I HN 0.406 nan 8.210 nan 0.000 0.491 12 V N 3.319 123.358 119.914 0.209 0.000 2.962 12 V HA 0.691 4.810 4.120 -0.001 0.000 0.313 12 V C -0.803 175.347 176.094 0.094 0.000 1.099 12 V CA -0.821 61.569 62.300 0.150 0.000 0.971 12 V CB 2.097 34.024 31.823 0.172 0.000 1.028 12 V HN 0.798 nan 8.190 nan 0.000 0.430 13 K N 1.647 122.088 120.400 0.069 0.000 2.565 13 K HA 0.358 4.677 4.320 -0.001 0.000 0.251 13 K C -1.074 175.543 176.600 0.029 0.000 0.956 13 K CA -0.177 56.135 56.287 0.042 0.000 0.809 13 K CB 1.588 34.121 32.500 0.056 0.000 1.267 13 K HN 0.985 nan 8.250 nan 0.000 0.438 14 D N 2.944 123.351 120.400 0.011 0.000 2.811 14 D HA -0.203 4.437 4.640 -0.001 0.000 0.231 14 D C 0.622 176.925 176.300 0.005 0.000 1.157 14 D CA 1.699 55.702 54.000 0.006 0.000 0.716 14 D CB -1.365 39.442 40.800 0.011 0.000 1.077 14 D HN 1.122 nan 8.370 nan 0.000 0.428 15 G N -0.826 107.975 108.800 0.002 0.000 2.155 15 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.257 15 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.257 15 G C 0.221 175.131 174.900 0.017 0.000 0.983 15 G CA 0.423 45.521 45.100 -0.003 0.000 0.676 15 G HN 0.385 nan 8.290 nan 0.000 0.528 16 R N -0.364 120.157 120.500 0.034 0.000 2.532 16 R HA 0.553 4.892 4.340 -0.001 0.000 0.295 16 R C 0.253 176.595 176.300 0.070 0.000 0.968 16 R CA -1.059 55.069 56.100 0.046 0.000 0.916 16 R CB 1.470 31.796 30.300 0.043 0.000 1.124 16 R HN 0.158 nan 8.270 nan 0.000 0.463 17 V N 3.518 123.474 119.914 0.069 0.000 2.390 17 V HA 0.006 4.125 4.120 -0.001 0.000 0.260 17 V C 0.655 176.802 176.094 0.088 0.000 1.043 17 V CA -0.424 61.919 62.300 0.073 0.000 1.047 17 V CB 0.449 32.286 31.823 0.023 0.000 1.066 17 V HN 0.386 nan 8.190 nan 0.000 0.481 18 V N 6.794 126.774 119.914 0.110 0.000 2.479 18 V HA -0.022 4.098 4.120 -0.001 0.000 0.284 18 V C 1.193 177.384 176.094 0.162 0.000 0.981 18 V CA 0.858 63.233 62.300 0.126 0.000 1.139 18 V CB -1.328 30.578 31.823 0.140 0.000 0.947 18 V HN 1.141 nan 8.190 nan 0.000 0.468 19 E N 2.064 122.365 120.200 0.169 0.000 4.253 19 E HA -0.191 4.159 4.350 -0.001 0.000 0.360 19 E C 0.980 177.774 176.600 0.322 0.000 0.664 19 E CA 0.298 56.848 56.400 0.249 0.000 1.432 19 E CB -1.545 28.370 29.700 0.359 0.000 1.769 19 E HN 1.431 nan 8.360 nan 0.000 0.386 20 G N 0.613 109.532 108.800 0.199 0.000 2.601 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.261 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.261 20 G C -0.001 175.028 174.900 0.215 0.000 1.289 20 G CA 0.905 46.111 45.100 0.177 0.000 0.920 20 G HN 1.182 nan 8.290 nan 0.000 0.571 21 S N -1.852 113.990 115.700 0.237 0.000 2.656 21 S HA 0.655 5.124 4.470 -0.001 0.000 0.273 21 S C -0.094 174.639 174.600 0.220 0.000 1.168 21 S CA 0.031 58.391 58.200 0.267 0.000 0.817 21 S CB 1.844 65.210 63.200 0.277 0.000 1.146 21 S HN 0.882 nan 8.310 nan 0.000 0.475 22 N N 0.025 118.771 118.700 0.076 0.000 2.279 22 N HA 0.328 5.067 4.740 -0.001 0.000 0.226 22 N C -1.382 173.981 175.510 -0.244 0.000 1.126 22 N CA -0.128 52.881 53.050 -0.068 0.000 0.846 22 N CB -0.445 37.992 38.487 -0.083 0.000 1.050 22 N HN 0.529 nan 8.380 nan 0.000 0.502 23 F N 1.393 121.343 119.950 -0.001 0.000 2.499 23 F HA 0.159 4.686 4.527 -0.000 0.000 0.353 23 F C 1.762 177.468 175.800 -0.157 0.000 1.196 23 F CA -0.708 57.210 58.000 -0.137 0.000 1.244 23 F CB 0.316 39.131 39.000 -0.308 0.000 1.577 23 F HN 0.161 nan 8.300 nan 0.000 0.614 24 E N 0.776 120.979 120.200 0.004 0.000 2.285 24 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 24 E C 1.438 178.016 176.600 -0.037 0.000 0.997 24 E CA 0.847 57.238 56.400 -0.014 0.000 0.845 24 E CB -0.349 29.344 29.700 -0.013 0.000 0.782 24 E HN 0.545 nan 8.360 nan 0.000 0.491 25 N N 2.025 120.696 118.700 -0.050 0.000 2.314 25 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 25 N C 0.853 176.279 175.510 -0.140 0.000 1.007 25 N CA 0.798 53.796 53.050 -0.087 0.000 0.883 25 N CB -0.631 37.792 38.487 -0.106 0.000 0.969 25 N HN 0.276 nan 8.380 nan 0.000 0.441 26 L N 0.402 121.526 121.223 -0.164 0.000 2.439 26 L HA 0.222 4.562 4.340 -0.001 0.000 0.261 26 L C 2.004 178.823 176.870 -0.085 0.000 1.153 26 L CA -0.619 54.120 54.840 -0.167 0.000 0.808 26 L CB 0.828 42.769 42.059 -0.196 0.000 1.126 26 L HN -0.071 nan 8.230 nan 0.000 0.460 27 R N 0.191 120.649 120.500 -0.070 0.000 2.073 27 R HA -0.065 4.275 4.340 -0.001 0.000 0.229 27 R C -0.131 176.150 176.300 -0.031 0.000 1.120 27 R CA 1.017 57.091 56.100 -0.043 0.000 0.967 27 R CB 0.093 30.371 30.300 -0.036 0.000 0.862 27 R HN 0.533 nan 8.270 nan 0.000 0.436 28 D N -0.643 119.738 120.400 -0.032 0.000 2.389 28 D HA 0.030 4.669 4.640 -0.001 0.000 0.256 28 D C 0.342 176.634 176.300 -0.014 0.000 1.239 28 D CA -0.230 53.760 54.000 -0.017 0.000 0.925 28 D CB 1.289 42.083 40.800 -0.010 0.000 1.145 28 D HN 0.014 nan 8.370 nan 0.000 0.542 29 S N 1.573 117.272 115.700 -0.003 0.000 2.528 29 S HA -0.040 4.429 4.470 -0.001 0.000 0.244 29 S C 1.503 176.126 174.600 0.037 0.000 0.982 29 S CA 0.852 59.064 58.200 0.021 0.000 0.953 29 S CB -0.024 63.206 63.200 0.050 0.000 0.754 29 S HN 0.416 nan 8.310 nan 0.000 0.529 30 G N 0.194 109.011 108.800 0.029 0.000 3.519 30 G HA2 0.206 4.165 3.960 -0.001 0.000 0.269 30 G HA3 0.206 4.165 3.960 -0.001 0.000 0.269 30 G C -0.422 174.495 174.900 0.029 0.000 1.028 30 G CA -0.212 44.910 45.100 0.038 0.000 0.809 30 G HN 0.480 nan 8.290 nan 0.000 0.521 31 D N 1.153 121.562 120.400 0.015 0.000 2.316 31 D HA 0.279 4.918 4.640 -0.001 0.000 0.245 31 D C -1.079 175.239 176.300 0.031 0.000 1.171 31 D CA -2.406 51.601 54.000 0.013 0.000 0.856 31 D CB 2.263 43.060 40.800 -0.005 0.000 1.090 31 D HN -0.016 nan 8.370 nan 0.000 0.476 32 P HA -0.128 nan 4.420 nan 0.000 0.218 32 P C 1.560 178.959 177.300 0.164 0.000 1.149 32 P CA 0.368 63.563 63.100 0.159 0.000 0.817 32 P CB 0.353 32.179 31.700 0.211 0.000 0.785 33 V N 0.668 120.608 119.914 0.042 0.000 2.307 33 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 33 V C 2.669 178.770 176.094 0.013 0.000 1.045 33 V CA 2.002 64.298 62.300 -0.006 0.000 1.024 33 V CB -1.122 30.662 31.823 -0.066 0.000 0.651 33 V HN 0.176 nan 8.190 nan 0.000 0.449 34 E N -0.283 119.916 120.200 -0.000 0.000 2.072 34 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 34 E C 2.201 178.791 176.600 -0.016 0.000 0.985 34 E CA 1.220 57.612 56.400 -0.013 0.000 0.801 34 E CB -0.079 29.600 29.700 -0.035 0.000 0.750 34 E HN 0.404 nan 8.360 nan 0.000 0.452 35 L N 0.713 121.918 121.223 -0.030 0.000 1.989 35 L HA -0.080 4.260 4.340 -0.001 0.000 0.211 35 L C 2.259 179.099 176.870 -0.049 0.000 1.071 35 L CA 2.546 57.321 54.840 -0.107 0.000 0.749 35 L CB -1.106 40.906 42.059 -0.078 0.000 0.890 35 L HN 0.196 nan 8.230 nan 0.000 0.431 36 G N -0.865 108.004 108.800 0.115 0.000 2.440 36 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.218 36 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.218 36 G C 1.723 176.692 174.900 0.115 0.000 1.154 36 G CA 1.033 46.254 45.100 0.201 0.000 0.767 36 G HN 0.486 nan 8.290 nan 0.000 0.552 37 K N -0.542 119.896 120.400 0.065 0.000 2.097 37 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 37 K C 2.094 178.711 176.600 0.028 0.000 1.050 37 K CA 0.986 57.294 56.287 0.035 0.000 0.938 37 K CB -0.370 32.142 32.500 0.021 0.000 0.718 37 K HN 0.227 nan 8.250 nan 0.000 0.442 38 F N 0.510 120.361 119.950 -0.165 0.000 2.113 38 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 38 F C 1.460 177.121 175.800 -0.232 0.000 1.103 38 F CA 1.368 59.215 58.000 -0.254 0.000 1.248 38 F CB -0.527 38.214 39.000 -0.431 0.000 0.999 38 F HN 0.018 nan 8.300 nan 0.000 0.475 39 Y N 1.008 121.083 120.300 -0.375 0.000 2.151 39 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 39 Y C 3.153 178.836 175.900 -0.361 0.000 1.166 39 Y CA 1.586 59.409 58.100 -0.462 0.000 1.163 39 Y CB -1.585 36.734 38.460 -0.235 0.000 0.974 39 Y HN 0.283 nan 8.280 nan 0.000 0.511 40 S N -0.368 115.307 115.700 -0.041 0.000 2.419 40 S HA -0.199 4.271 4.470 -0.001 0.000 0.233 40 S C 1.634 176.164 174.600 -0.116 0.000 1.016 40 S CA 1.514 59.680 58.200 -0.056 0.000 0.974 40 S CB -0.402 62.795 63.200 -0.005 0.000 0.786 40 S HN 0.616 nan 8.310 nan 0.000 0.492 41 E N 0.852 120.939 120.200 -0.188 0.000 2.299 41 E HA 0.125 4.474 4.350 -0.001 0.000 0.193 41 E C 1.891 178.350 176.600 -0.234 0.000 0.998 41 E CA 1.066 57.359 56.400 -0.178 0.000 0.851 41 E CB -0.116 29.502 29.700 -0.137 0.000 0.795 41 E HN 0.906 nan 8.360 nan 0.000 0.492 42 I N -4.548 115.803 120.570 -0.365 0.000 4.057 42 I HA 0.414 4.584 4.170 -0.001 0.000 0.334 42 I C 1.114 177.094 176.117 -0.228 0.000 1.308 42 I CA 0.497 61.596 61.300 -0.335 0.000 1.125 42 I CB 0.998 38.666 38.000 -0.553 0.000 1.034 42 I HN 0.063 nan 8.210 nan 0.000 0.401 43 G N 1.710 110.388 108.800 -0.203 0.000 2.321 43 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.174 43 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.174 43 G C -0.077 174.720 174.900 -0.171 0.000 1.008 43 G CA -0.517 44.489 45.100 -0.157 0.000 0.739 43 G HN 0.148 nan 8.290 nan 0.000 0.502 44 I N 2.139 122.585 120.570 -0.208 0.000 2.683 44 I HA 0.126 4.295 4.170 -0.001 0.000 0.286 44 I C 0.848 176.901 176.117 -0.106 0.000 1.175 44 I CA 0.288 61.462 61.300 -0.209 0.000 1.429 44 I CB 0.775 38.610 38.000 -0.275 0.000 1.371 44 I HN 0.086 nan 8.210 nan 0.000 0.569 45 D N 4.885 125.244 120.400 -0.069 0.000 2.249 45 D HA 0.039 4.678 4.640 -0.001 0.000 0.205 45 D C 0.173 176.476 176.300 0.004 0.000 0.962 45 D CA 0.953 54.937 54.000 -0.026 0.000 0.860 45 D CB 0.726 41.519 40.800 -0.011 0.000 0.955 45 D HN 0.607 nan 8.370 nan 0.000 0.505 46 E N 0.046 120.251 120.200 0.009 0.000 2.363 46 E HA 0.377 4.727 4.350 -0.001 0.000 0.281 46 E C -0.894 175.724 176.600 0.030 0.000 0.953 46 E CA -0.440 55.989 56.400 0.049 0.000 0.778 46 E CB 2.303 32.036 29.700 0.055 0.000 1.220 46 E HN -0.095 nan 8.360 nan 0.000 0.431 47 L N 0.908 122.178 121.223 0.078 0.000 2.334 47 L HA 0.665 5.004 4.340 -0.001 0.000 0.270 47 L C -0.021 176.852 176.870 0.006 0.000 1.018 47 L CA -0.784 54.044 54.840 -0.019 0.000 0.811 47 L CB 1.877 43.921 42.059 -0.024 0.000 1.271 47 L HN 0.406 nan 8.230 nan 0.000 0.443 48 S N 0.802 116.379 115.700 -0.205 0.000 2.548 48 S HA 0.720 5.189 4.470 -0.001 0.000 0.276 48 S C -1.435 173.028 174.600 -0.229 0.000 1.129 48 S CA -0.440 57.744 58.200 -0.027 0.000 0.931 48 S CB 0.793 63.998 63.200 0.008 0.000 1.068 48 S HN 0.325 nan 8.310 nan 0.000 0.480 49 F N 3.668 123.764 119.950 0.242 0.000 2.507 49 F HA 0.498 5.024 4.527 -0.001 0.000 0.328 49 F C -0.461 175.494 175.800 0.258 0.000 1.136 49 F CA -0.673 57.461 58.000 0.223 0.000 0.930 49 F CB 1.301 40.407 39.000 0.176 0.000 1.166 49 F HN 0.563 nan 8.300 nan 0.000 0.436 50 W N 5.198 126.626 121.300 0.213 0.000 2.411 50 W HA 0.331 4.991 4.660 -0.001 0.000 0.317 50 W C -1.445 175.143 176.519 0.114 0.000 1.030 50 W CA -0.750 56.666 57.345 0.118 0.000 1.239 50 W CB 1.611 31.104 29.460 0.054 0.000 1.304 50 W HN 0.556 nan 8.180 nan 0.000 0.437 51 D N 5.249 125.408 120.400 -0.402 0.000 2.225 51 D HA 0.256 4.895 4.640 -0.001 0.000 0.248 51 D C 0.616 176.717 176.300 -0.331 0.000 1.096 51 D CA -0.263 53.584 54.000 -0.255 0.000 0.863 51 D CB 0.900 41.572 40.800 -0.213 0.000 1.156 51 D HN 0.395 nan 8.370 nan 0.000 0.450 52 I N 0.404 120.914 120.570 -0.099 0.000 3.326 52 I HA 0.314 4.484 4.170 -0.001 0.000 0.336 52 I C -0.229 175.885 176.117 -0.004 0.000 1.543 52 I CA -0.696 60.585 61.300 -0.032 0.000 1.013 52 I CB 0.623 38.681 38.000 0.097 0.000 1.468 52 I HN 0.074 nan 8.210 nan 0.000 0.515 53 T N 2.745 117.281 114.554 -0.030 0.000 2.940 53 T HA 0.308 4.657 4.350 -0.001 0.000 0.309 53 T C 0.993 175.691 174.700 -0.003 0.000 1.056 53 T CA 0.276 62.369 62.100 -0.012 0.000 1.137 53 T CB 0.773 69.627 68.868 -0.024 0.000 0.976 53 T HN 0.568 nan 8.240 nan 0.000 0.547 54 A N 2.484 125.310 122.820 0.011 0.000 2.573 54 A HA 0.439 4.759 4.320 -0.001 0.000 0.266 54 A C 0.921 178.511 177.584 0.011 0.000 1.007 54 A CA 0.857 52.903 52.037 0.016 0.000 0.878 54 A CB -1.487 17.522 19.000 0.015 0.000 0.886 54 A HN 1.375 nan 8.150 nan 0.000 0.507 59 R N 1.910 122.391 120.500 -0.031 0.000 2.073 59 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 59 R C 2.268 178.545 176.300 -0.038 0.000 1.134 59 R CA 2.367 58.446 56.100 -0.036 0.000 0.952 59 R CB -0.139 30.146 30.300 -0.025 0.000 0.850 59 R HN 0.149 nan 8.270 nan 0.000 0.433 60 K N -0.207 120.176 120.400 -0.029 0.000 2.097 60 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 60 K C 1.628 178.207 176.600 -0.036 0.000 1.049 60 K CA 1.958 58.228 56.287 -0.028 0.000 0.933 60 K CB -0.010 32.478 32.500 -0.020 0.000 0.717 60 K HN 0.034 nan 8.250 nan 0.000 0.442 61 T N 1.004 115.536 114.554 -0.037 0.000 2.821 61 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 61 T C 1.782 176.447 174.700 -0.059 0.000 1.046 61 T CA 1.509 63.584 62.100 -0.042 0.000 1.139 61 T CB -0.091 68.756 68.868 -0.036 0.000 0.871 61 T HN 0.227 nan 8.240 nan 0.000 0.454 62 M N 0.276 119.837 119.600 -0.065 0.000 2.156 62 M HA 0.077 4.557 4.480 -0.001 0.000 0.264 62 M C 2.165 178.421 176.300 -0.073 0.000 1.067 62 M CA 1.305 56.558 55.300 -0.079 0.000 1.131 62 M CB -0.415 32.130 32.600 -0.091 0.000 1.368 62 M HN 0.198 nan 8.290 nan 0.000 0.416 63 L N -0.055 121.131 121.223 -0.061 0.000 2.056 63 L HA -0.207 4.133 4.340 -0.001 0.000 0.207 63 L C 2.328 179.166 176.870 -0.053 0.000 1.078 63 L CA 1.366 56.174 54.840 -0.053 0.000 0.749 63 L CB -0.572 41.461 42.059 -0.044 0.000 0.901 63 L HN 0.333 nan 8.230 nan 0.000 0.433 64 E N -0.020 120.147 120.200 -0.055 0.000 2.051 64 E HA -0.280 4.070 4.350 -0.001 0.000 0.192 64 E C 2.101 178.646 176.600 -0.091 0.000 0.991 64 E CA 1.195 57.559 56.400 -0.060 0.000 0.799 64 E CB -0.365 29.304 29.700 -0.051 0.000 0.748 64 E HN 0.244 nan 8.360 nan 0.000 0.449 65 L N 1.755 122.908 121.223 -0.116 0.000 1.963 65 L HA -0.234 4.105 4.340 -0.001 0.000 0.220 65 L C 2.610 179.344 176.870 -0.227 0.000 1.076 65 L CA 2.189 56.911 54.840 -0.196 0.000 0.772 65 L CB -0.817 41.111 42.059 -0.218 0.000 0.892 65 L HN 0.191 nan 8.230 nan 0.000 0.435 66 V N -1.859 117.987 119.914 -0.114 0.000 2.343 66 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 66 V C 2.352 178.461 176.094 0.026 0.000 1.051 66 V CA 2.079 64.400 62.300 0.035 0.000 1.036 66 V CB -0.940 30.970 31.823 0.145 0.000 0.654 66 V HN 0.743 nan 8.190 nan 0.000 0.451 67 E N 0.740 120.929 120.200 -0.018 0.000 2.049 67 E HA -0.335 4.015 4.350 -0.001 0.000 0.198 67 E C 2.261 178.823 176.600 -0.063 0.000 1.007 67 E CA 2.238 58.624 56.400 -0.024 0.000 0.809 67 E CB -0.194 29.488 29.700 -0.030 0.000 0.749 67 E HN 0.716 nan 8.360 nan 0.000 0.450 68 K N -0.216 120.121 120.400 -0.104 0.000 2.147 68 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 68 K C 2.059 178.548 176.600 -0.184 0.000 1.049 68 K CA 1.133 57.347 56.287 -0.122 0.000 0.936 68 K CB 0.091 32.521 32.500 -0.116 0.000 0.722 68 K HN 0.044 nan 8.250 nan 0.000 0.446 69 V N 0.814 120.536 119.914 -0.319 0.000 2.407 69 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 69 V C 2.199 178.057 176.094 -0.394 0.000 1.041 69 V CA 1.835 63.818 62.300 -0.528 0.000 1.040 69 V CB -0.501 30.627 31.823 -1.159 0.000 0.671 69 V HN 0.330 nan 8.190 nan 0.000 0.455 70 A N -0.148 122.575 122.820 -0.162 0.000 2.024 70 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 70 A C 2.281 179.885 177.584 0.033 0.000 1.164 70 A CA 2.039 54.142 52.037 0.110 0.000 0.643 70 A CB -0.385 18.740 19.000 0.208 0.000 0.806 70 A HN 0.687 nan 8.150 nan 0.000 0.451 71 E N -1.080 119.107 120.200 -0.023 0.000 2.190 71 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 71 E C 1.794 178.379 176.600 -0.025 0.000 0.978 71 E CA 0.625 57.015 56.400 -0.016 0.000 0.839 71 E CB -0.092 29.592 29.700 -0.027 0.000 0.787 71 E HN 0.702 nan 8.360 nan 0.000 0.473 72 Q N 0.317 120.084 119.800 -0.055 0.000 2.396 72 Q HA 0.203 4.542 4.340 -0.001 0.000 0.220 72 Q C 1.059 177.038 176.000 -0.035 0.000 0.900 72 Q CA 0.275 56.050 55.803 -0.046 0.000 0.925 72 Q CB 1.069 29.770 28.738 -0.061 0.000 1.065 72 Q HN 0.366 nan 8.270 nan 0.000 0.535 73 I N -2.407 118.135 120.570 -0.046 0.000 2.693 73 I HA 0.386 4.556 4.170 -0.001 0.000 0.303 73 I C -0.527 175.609 176.117 0.032 0.000 1.025 73 I CA -0.663 60.628 61.300 -0.014 0.000 1.086 73 I CB 1.893 39.879 38.000 -0.024 0.000 1.268 73 I HN -0.290 nan 8.210 nan 0.000 0.440 74 D N 5.005 125.430 120.400 0.041 0.000 2.395 74 D HA 0.293 4.932 4.640 -0.001 0.000 0.213 74 D C 0.212 176.553 176.300 0.068 0.000 1.110 74 D CA 0.361 54.392 54.000 0.051 0.000 0.835 74 D CB 0.260 41.076 40.800 0.026 0.000 0.965 74 D HN 0.617 nan 8.370 nan 0.000 0.505 75 I N -3.181 117.448 120.570 0.097 0.000 2.910 75 I HA 0.626 4.796 4.170 -0.001 0.000 0.310 75 I C -2.668 173.559 176.117 0.183 0.000 1.043 75 I CA -2.772 58.590 61.300 0.104 0.000 1.053 75 I CB 1.678 39.720 38.000 0.071 0.000 1.242 75 I HN -0.409 nan 8.210 nan 0.000 0.452 76 P HA 0.237 nan 4.420 nan 0.000 0.269 76 P C -1.235 176.237 177.300 0.287 0.000 1.209 76 P CA 0.225 63.423 63.100 0.163 0.000 0.776 76 P CB 0.194 31.937 31.700 0.071 0.000 0.876 77 F N -1.354 118.657 119.950 0.101 0.000 2.588 77 F HA 0.712 5.238 4.527 -0.001 0.000 0.310 77 F C -0.921 174.973 175.800 0.157 0.000 1.082 77 F CA -0.762 57.343 58.000 0.176 0.000 0.929 77 F CB 1.267 40.480 39.000 0.355 0.000 1.254 77 F HN 0.031 nan 8.300 nan 0.000 0.455 78 T N 2.979 117.666 114.554 0.221 0.000 2.895 78 T HA 0.618 4.968 4.350 -0.001 0.000 0.283 78 T C -1.260 173.621 174.700 0.300 0.000 1.014 78 T CA -0.752 61.417 62.100 0.116 0.000 1.037 78 T CB 1.880 70.820 68.868 0.119 0.000 1.006 78 T HN 0.736 nan 8.240 nan 0.000 0.468 79 V N 1.909 121.923 119.914 0.167 0.000 2.638 79 V HA 0.902 5.022 4.120 -0.001 0.000 0.306 79 V C -0.142 176.009 176.094 0.094 0.000 1.052 79 V CA -0.005 62.412 62.300 0.194 0.000 0.885 79 V CB 1.389 33.282 31.823 0.118 0.000 0.999 79 V HN 1.073 nan 8.190 nan 0.000 0.424 80 G N 3.381 112.232 108.800 0.086 0.000 2.866 80 G HA2 0.824 4.783 3.960 -0.001 0.000 0.289 80 G HA3 0.824 4.783 3.960 -0.001 0.000 0.289 80 G C -0.351 174.058 174.900 -0.817 0.000 1.396 80 G CA -0.142 44.866 45.100 -0.153 0.000 0.848 80 G HN 1.194 nan 8.290 nan 0.000 0.515 81 G N -2.606 105.146 108.800 -1.748 0.000 3.217 81 G HA2 0.597 4.556 3.960 -0.001 0.000 0.213 81 G HA3 0.597 4.556 3.960 -0.001 0.000 0.213 81 G C 0.855 175.331 174.900 -0.708 0.000 1.294 81 G CA 0.125 44.498 45.100 -1.212 0.000 0.987 81 G HN 2.137 nan 8.290 nan 0.000 0.584 82 G N -1.110 107.377 108.800 -0.522 0.000 2.153 82 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.252 82 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.252 82 G C 0.284 174.906 174.900 -0.463 0.000 0.994 82 G CA 0.388 45.240 45.100 -0.413 0.000 0.698 82 G HN 0.729 nan 8.290 nan 0.000 0.521 83 I N 1.454 121.747 120.570 -0.463 0.000 2.260 83 I HA 0.247 4.416 4.170 -0.001 0.000 0.297 83 I C 1.317 177.259 176.117 -0.291 0.000 1.143 83 I CA -0.659 60.474 61.300 -0.278 0.000 1.271 83 I CB 0.286 38.175 38.000 -0.185 0.000 1.461 83 I HN 0.090 nan 8.210 nan 0.000 0.530 84 H N 3.316 122.391 119.070 0.008 0.000 2.595 84 H HA 0.134 4.689 4.556 -0.001 0.000 0.265 84 H C -0.150 175.214 175.328 0.062 0.000 0.953 84 H CA 0.237 56.308 56.048 0.038 0.000 1.197 84 H CB 0.488 30.271 29.762 0.035 0.000 1.438 84 H HN 0.633 nan 8.280 nan 0.000 0.531 85 D N -1.746 118.741 120.400 0.145 0.000 2.579 85 D HA -0.039 4.600 4.640 -0.001 0.000 0.257 85 D C 0.590 176.975 176.300 0.142 0.000 1.176 85 D CA -0.938 53.157 54.000 0.158 0.000 0.914 85 D CB 0.144 41.039 40.800 0.159 0.000 1.431 85 D HN -0.116 nan 8.370 nan 0.000 0.454 86 F N 0.386 120.376 119.950 0.067 0.000 2.161 86 F HA -0.100 4.427 4.527 -0.001 0.000 0.300 86 F C 1.891 177.736 175.800 0.075 0.000 1.089 86 F CA 1.763 59.810 58.000 0.077 0.000 1.282 86 F CB 0.225 39.276 39.000 0.085 0.000 1.010 86 F HN 0.504 nan 8.300 nan 0.000 0.485 87 E N -0.623 119.619 120.200 0.070 0.000 2.072 87 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 87 E C 2.023 178.562 176.600 -0.101 0.000 0.982 87 E CA 1.610 58.010 56.400 -0.001 0.000 0.803 87 E CB -0.068 29.698 29.700 0.109 0.000 0.755 87 E HN 0.403 nan 8.360 nan 0.000 0.453 88 T N 0.677 115.189 114.554 -0.070 0.000 2.857 88 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 88 T C 1.868 176.470 174.700 -0.164 0.000 1.048 88 T CA 1.021 63.068 62.100 -0.089 0.000 1.139 88 T CB -0.138 68.698 68.868 -0.052 0.000 0.874 88 T HN 0.219 nan 8.240 nan 0.000 0.455 89 A N 1.609 124.304 122.820 -0.208 0.000 1.845 89 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 89 A C 2.582 179.913 177.584 -0.420 0.000 1.195 89 A CA 2.152 54.024 52.037 -0.274 0.000 0.616 89 A CB -1.350 17.512 19.000 -0.230 0.000 0.832 89 A HN 0.458 nan 8.150 nan 0.000 0.443 90 S N -0.518 114.860 115.700 -0.536 0.000 2.372 90 S HA -0.269 4.200 4.470 -0.001 0.000 0.227 90 S C 1.956 176.373 174.600 -0.305 0.000 1.044 90 S CA 1.952 59.858 58.200 -0.491 0.000 1.050 90 S CB -0.508 62.384 63.200 -0.514 0.000 0.901 90 S HN 0.569 nan 8.310 nan 0.000 0.447 91 E N 0.421 120.494 120.200 -0.211 0.000 2.077 91 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 91 E C 2.196 178.704 176.600 -0.153 0.000 0.989 91 E CA 1.385 57.708 56.400 -0.128 0.000 0.800 91 E CB -0.330 29.311 29.700 -0.099 0.000 0.746 91 E HN 0.560 nan 8.360 nan 0.000 0.452 92 L N 0.483 121.587 121.223 -0.199 0.000 2.027 92 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 92 L C 2.511 179.240 176.870 -0.235 0.000 1.074 92 L CA 0.754 55.485 54.840 -0.182 0.000 0.745 92 L CB -0.339 41.612 42.059 -0.180 0.000 0.898 92 L HN 0.104 nan 8.230 nan 0.000 0.433 93 I N -0.221 120.116 120.570 -0.388 0.000 2.118 93 I HA -0.353 3.816 4.170 -0.001 0.000 0.241 93 I C 2.375 178.327 176.117 -0.275 0.000 1.070 93 I CA 1.580 62.599 61.300 -0.469 0.000 1.327 93 I CB -0.403 37.019 38.000 -0.963 0.000 1.034 93 I HN 0.210 nan 8.210 nan 0.000 0.405 94 L N 0.155 121.254 121.223 -0.207 0.000 2.191 94 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 94 L C 2.467 179.316 176.870 -0.035 0.000 1.103 94 L CA 0.920 55.739 54.840 -0.036 0.000 0.769 94 L CB -0.419 41.660 42.059 0.034 0.000 0.908 94 L HN 0.175 nan 8.230 nan 0.000 0.438 95 R N 0.029 120.490 120.500 -0.065 0.000 2.310 95 R HA 0.078 4.417 4.340 -0.001 0.000 0.202 95 R C 1.098 177.396 176.300 -0.005 0.000 0.933 95 R CA 0.894 56.976 56.100 -0.030 0.000 1.054 95 R CB 0.216 30.494 30.300 -0.036 0.000 0.985 95 R HN 0.283 nan 8.270 nan 0.000 0.489 96 G N -2.252 106.532 108.800 -0.027 0.000 2.318 96 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.172 96 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.172 96 G C 0.048 174.933 174.900 -0.024 0.000 1.002 96 G CA -0.246 44.872 45.100 0.030 0.000 0.697 96 G HN 0.485 nan 8.290 nan 0.000 0.483 97 A N 0.786 123.485 122.820 -0.201 0.000 2.498 97 A HA 0.497 4.817 4.320 -0.001 0.000 0.239 97 A C 1.237 178.470 177.584 -0.586 0.000 1.068 97 A CA 0.950 52.559 52.037 -0.712 0.000 0.766 97 A CB 0.274 19.008 19.000 -0.442 0.000 1.003 97 A HN 0.216 nan 8.150 nan 0.000 0.497 98 D N 1.029 120.989 120.400 -0.734 0.000 2.162 98 D HA 0.010 4.649 4.640 -0.001 0.000 0.203 98 D C 0.179 176.316 176.300 -0.272 0.000 0.967 98 D CA 1.396 55.176 54.000 -0.367 0.000 0.840 98 D CB 0.163 40.810 40.800 -0.254 0.000 0.972 98 D HN 0.672 nan 8.370 nan 0.000 0.482 99 K N -0.000 120.223 120.400 -0.296 0.000 2.536 99 K HA 0.492 4.812 4.320 -0.001 0.000 0.269 99 K C -0.982 175.526 176.600 -0.153 0.000 0.965 99 K CA -0.852 55.330 56.287 -0.174 0.000 0.860 99 K CB 3.264 35.709 32.500 -0.091 0.000 1.423 99 K HN -0.198 nan 8.250 nan 0.000 0.438 100 V N -2.051 117.802 119.914 -0.103 0.000 2.555 100 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 100 V C -0.503 175.602 176.094 0.018 0.000 1.038 100 V CA -0.732 61.529 62.300 -0.065 0.000 0.887 100 V CB 1.648 33.404 31.823 -0.112 0.000 0.991 100 V HN 0.890 nan 8.190 nan 0.000 0.434 101 E N 4.594 124.847 120.200 0.088 0.000 2.179 101 E HA 0.715 5.065 4.350 -0.001 0.000 0.275 101 E C -1.107 175.618 176.600 0.209 0.000 0.945 101 E CA -0.877 55.629 56.400 0.177 0.000 0.792 101 E CB 1.916 31.785 29.700 0.282 0.000 1.125 101 E HN 0.907 nan 8.360 nan 0.000 0.397 102 I N 1.612 122.303 120.570 0.202 0.000 2.647 102 I HA 0.498 4.668 4.170 -0.001 0.000 0.295 102 I C -0.579 175.687 176.117 0.248 0.000 1.078 102 I CA -0.878 60.539 61.300 0.196 0.000 1.048 102 I CB 1.895 39.967 38.000 0.121 0.000 1.239 102 I HN 0.493 nan 8.210 nan 0.000 0.421 103 N N 2.610 121.456 118.700 0.244 0.000 3.420 103 N HA 0.097 4.836 4.740 -0.001 0.000 0.211 103 N C 1.190 176.804 175.510 0.174 0.000 1.201 103 N CA 1.161 54.353 53.050 0.238 0.000 1.134 103 N CB 0.343 38.916 38.487 0.142 0.000 1.366 103 N HN 0.705 nan 8.380 nan 0.000 0.606 104 T N 1.396 115.999 114.554 0.081 0.000 2.708 104 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 104 T C 1.805 176.535 174.700 0.051 0.000 1.037 104 T CA 1.737 63.813 62.100 -0.039 0.000 1.146 104 T CB -0.634 68.098 68.868 -0.227 0.000 0.865 104 T HN 0.472 nan 8.240 nan 0.000 0.435 105 A N 1.507 124.390 122.820 0.105 0.000 1.908 105 A HA 0.057 4.377 4.320 -0.001 0.000 0.218 105 A C 2.630 180.316 177.584 0.170 0.000 1.181 105 A CA 1.982 54.115 52.037 0.160 0.000 0.627 105 A CB -1.110 17.926 19.000 0.061 0.000 0.818 105 A HN 0.521 nan 8.150 nan 0.000 0.445 106 A N -0.911 122.033 122.820 0.207 0.000 1.969 106 A HA 0.061 4.380 4.320 -0.001 0.000 0.218 106 A C 2.204 180.020 177.584 0.387 0.000 1.169 106 A CA 1.742 53.968 52.037 0.315 0.000 0.635 106 A CB -0.661 18.570 19.000 0.385 0.000 0.810 106 A HN 0.377 nan 8.150 nan 0.000 0.445 107 V N -0.352 119.685 119.914 0.205 0.000 2.407 107 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 107 V C 2.207 178.268 176.094 -0.055 0.000 1.041 107 V CA 1.964 64.180 62.300 -0.140 0.000 1.040 107 V CB -0.563 31.073 31.823 -0.313 0.000 0.671 107 V HN 0.613 nan 8.190 nan 0.000 0.455 108 E N -0.023 120.194 120.200 0.028 0.000 2.371 108 E HA -0.035 4.314 4.350 -0.001 0.000 0.194 108 E C 0.566 177.218 176.600 0.086 0.000 1.012 108 E CA 0.303 56.733 56.400 0.050 0.000 0.860 108 E CB 0.163 29.908 29.700 0.074 0.000 0.811 108 E HN 0.402 nan 8.360 nan 0.000 0.502 109 N N -0.170 118.605 118.700 0.125 0.000 2.726 109 N HA 0.110 4.850 4.740 -0.001 0.000 0.253 109 N C -2.399 173.213 175.510 0.170 0.000 1.530 109 N CA -1.821 51.309 53.050 0.133 0.000 0.772 109 N CB 0.872 39.438 38.487 0.132 0.000 1.220 109 N HN -0.209 nan 8.380 nan 0.000 0.508 110 P HA -0.150 nan 4.420 nan 0.000 0.219 110 P C 1.378 178.773 177.300 0.159 0.000 1.146 110 P CA 1.044 64.298 63.100 0.257 0.000 0.808 110 P CB 0.213 32.111 31.700 0.330 0.000 0.779 111 S N -0.648 115.127 115.700 0.124 0.000 2.469 111 S HA -0.148 4.321 4.470 -0.001 0.000 0.238 111 S C 1.791 176.452 174.600 0.101 0.000 0.998 111 S CA 0.698 58.952 58.200 0.090 0.000 0.957 111 S CB -1.270 61.970 63.200 0.067 0.000 0.764 111 S HN 0.002 nan 8.310 nan 0.000 0.514 112 L N 1.070 122.371 121.223 0.131 0.000 2.201 112 L HA 0.202 4.542 4.340 -0.001 0.000 0.212 112 L C 1.962 178.927 176.870 0.159 0.000 1.105 112 L CA 1.385 56.321 54.840 0.160 0.000 0.775 112 L CB -0.539 41.619 42.059 0.164 0.000 0.913 112 L HN 0.411 nan 8.230 nan 0.000 0.440 113 I N -1.191 119.456 120.570 0.127 0.000 2.202 113 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 113 I C 2.161 178.336 176.117 0.097 0.000 1.091 113 I CA 1.602 62.961 61.300 0.099 0.000 1.368 113 I CB -0.605 37.426 38.000 0.051 0.000 1.058 113 I HN 0.209 nan 8.210 nan 0.000 0.410 114 T N 0.107 114.709 114.554 0.080 0.000 2.746 114 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 114 T C 1.866 176.612 174.700 0.077 0.000 1.039 114 T CA 1.281 63.417 62.100 0.061 0.000 1.142 114 T CB -0.247 68.644 68.868 0.039 0.000 0.866 114 T HN 0.384 nan 8.240 nan 0.000 0.444 115 Q N 0.308 120.164 119.800 0.095 0.000 2.020 115 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 115 Q C 2.412 178.608 176.000 0.327 0.000 0.982 115 Q CA 1.400 57.260 55.803 0.094 0.000 0.838 115 Q CB -0.464 28.313 28.738 0.064 0.000 0.899 115 Q HN 0.501 nan 8.270 nan 0.000 0.423 116 I N 0.826 121.649 120.570 0.423 0.000 2.208 116 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 116 I C 2.403 178.725 176.117 0.342 0.000 1.097 116 I CA 1.254 62.825 61.300 0.451 0.000 1.363 116 I CB -0.390 37.762 38.000 0.253 0.000 1.051 116 I HN 0.165 nan 8.210 nan 0.000 0.413 117 A N 0.663 123.602 122.820 0.199 0.000 1.929 117 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 117 A C 2.314 179.957 177.584 0.098 0.000 1.176 117 A CA 1.512 53.626 52.037 0.129 0.000 0.628 117 A CB -0.594 18.450 19.000 0.072 0.000 0.816 117 A HN 0.626 nan 8.150 nan 0.000 0.444 118 Q N -1.349 118.498 119.800 0.078 0.000 2.245 118 Q HA -0.049 4.290 4.340 -0.001 0.000 0.201 118 Q C 1.627 177.615 176.000 -0.020 0.000 0.955 118 Q CA 1.581 57.396 55.803 0.020 0.000 0.870 118 Q CB -0.640 28.095 28.738 -0.005 0.000 0.945 118 Q HN 0.450 nan 8.270 nan 0.000 0.461 119 T N 0.124 114.674 114.554 -0.007 0.000 2.937 119 T HA 0.051 4.400 4.350 -0.001 0.000 0.260 119 T C 0.661 175.067 174.700 -0.490 0.000 1.051 119 T CA 0.863 62.824 62.100 -0.231 0.000 1.141 119 T CB -0.019 68.734 68.868 -0.191 0.000 0.879 119 T HN 0.250 nan 8.240 nan 0.000 0.459 120 F N 0.601 120.592 119.950 0.069 0.000 2.728 120 F HA 0.496 5.022 4.527 -0.001 0.000 0.314 120 F C 1.345 177.153 175.800 0.013 0.000 1.094 120 F CA -0.210 57.807 58.000 0.027 0.000 1.217 120 F CB 0.464 39.466 39.000 0.003 0.000 1.056 120 F HN 0.263 nan 8.300 nan 0.000 0.577 121 G N 0.277 109.161 108.800 0.139 0.000 2.721 121 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.686 121 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.686 121 G C 0.629 175.583 174.900 0.090 0.000 1.236 121 G CA -0.297 44.856 45.100 0.088 0.000 0.786 121 G HN 0.036 nan 8.290 nan 0.000 0.616 122 S N 0.563 116.294 115.700 0.051 0.000 2.389 122 S HA -0.261 4.208 4.470 -0.001 0.000 0.231 122 S C 2.421 177.036 174.600 0.025 0.000 1.052 122 S CA 2.698 60.918 58.200 0.032 0.000 1.053 122 S CB -0.252 62.955 63.200 0.011 0.000 0.886 122 S HN 0.821 nan 8.310 nan 0.000 0.456 123 Q N 0.969 120.783 119.800 0.023 0.000 2.364 123 Q HA 0.142 4.482 4.340 -0.001 0.000 0.209 123 Q C 1.901 177.904 176.000 0.005 0.000 0.977 123 Q CA 1.181 56.990 55.803 0.011 0.000 0.885 123 Q CB -0.393 28.352 28.738 0.012 0.000 0.941 123 Q HN 0.596 nan 8.270 nan 0.000 0.464 124 A N -0.026 122.808 122.820 0.024 0.000 2.178 124 A HA 0.201 4.520 4.320 -0.001 0.000 0.211 124 A C 0.427 178.000 177.584 -0.019 0.000 1.157 124 A CA -0.046 51.986 52.037 -0.008 0.000 0.780 124 A CB 0.556 19.576 19.000 0.033 0.000 0.828 124 A HN 0.143 nan 8.150 nan 0.000 0.476 125 V N 1.082 121.003 119.914 0.011 0.000 2.370 125 V HA 0.413 4.532 4.120 -0.001 0.000 0.283 125 V C -0.618 175.482 176.094 0.010 0.000 1.023 125 V CA -0.585 61.725 62.300 0.016 0.000 0.857 125 V CB 1.394 33.239 31.823 0.037 0.000 0.985 125 V HN 0.051 nan 8.190 nan 0.000 0.443 126 V N 5.529 125.458 119.914 0.025 0.000 2.417 126 V HA 0.414 4.534 4.120 -0.001 0.000 0.291 126 V C -0.120 176.015 176.094 0.068 0.000 1.024 126 V CA -0.641 61.680 62.300 0.035 0.000 0.861 126 V CB 1.951 33.806 31.823 0.053 0.000 0.985 126 V HN 0.615 nan 8.190 nan 0.000 0.436 127 V N 5.298 125.236 119.914 0.039 0.000 2.333 127 V HA 0.254 4.374 4.120 -0.001 0.000 0.274 127 V C -0.383 175.773 176.094 0.103 0.000 1.028 127 V CA -0.644 61.705 62.300 0.082 0.000 0.851 127 V CB 0.855 32.676 31.823 -0.003 0.000 1.000 127 V HN 0.788 nan 8.190 nan 0.000 0.456 128 Y N 6.121 126.457 120.300 0.060 0.000 2.587 128 Y HA 0.345 4.895 4.550 -0.001 0.000 0.344 128 Y C 0.403 176.366 175.900 0.106 0.000 1.061 128 Y CA -0.060 58.061 58.100 0.035 0.000 1.370 128 Y CB 0.362 38.798 38.460 -0.039 0.000 1.163 128 Y HN 0.523 nan 8.280 nan 0.000 0.527 129 I N 6.654 127.259 120.570 0.057 0.000 2.304 129 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 129 I C -0.026 176.180 176.117 0.150 0.000 1.018 129 I CA -0.587 60.840 61.300 0.211 0.000 1.260 129 I CB 0.913 39.029 38.000 0.193 0.000 1.390 129 I HN 0.636 nan 8.210 nan 0.000 0.475 130 A N 5.809 128.816 122.820 0.313 0.000 2.274 130 A HA 0.864 5.184 4.320 -0.001 0.000 0.309 130 A C -0.146 177.570 177.584 0.220 0.000 1.226 130 A CA -0.300 51.906 52.037 0.281 0.000 0.853 130 A CB 0.756 19.929 19.000 0.289 0.000 1.146 130 A HN 0.831 nan 8.150 nan 0.000 0.518 131 A N 2.683 125.587 122.820 0.139 0.000 2.515 131 A HA 0.893 5.212 4.320 -0.001 0.000 0.296 131 A C -0.488 177.153 177.584 0.094 0.000 1.094 131 A CA -0.681 51.464 52.037 0.179 0.000 0.718 131 A CB 1.579 20.668 19.000 0.148 0.000 1.307 131 A HN 0.907 nan 8.150 nan 0.000 0.408 132 K N 0.530 121.021 120.400 0.151 0.000 2.562 132 K HA 0.462 4.782 4.320 -0.001 0.000 0.267 132 K C -1.141 175.527 176.600 0.114 0.000 0.938 132 K CA -0.661 55.625 56.287 -0.003 0.000 0.840 132 K CB 1.856 34.080 32.500 -0.461 0.000 1.390 132 K HN 0.759 nan 8.250 nan 0.000 0.428 133 R N 1.527 122.026 120.500 -0.002 0.000 2.340 133 R HA 0.372 4.711 4.340 -0.001 0.000 0.300 133 R C -0.987 175.278 176.300 -0.058 0.000 1.069 133 R CA -0.324 55.685 56.100 -0.152 0.000 0.984 133 R CB 1.121 31.259 30.300 -0.271 0.000 1.003 133 R HN 0.213 nan 8.270 nan 0.000 0.459 134 V N 4.154 124.044 119.914 -0.039 0.000 2.509 134 V HA 0.113 4.233 4.120 -0.001 0.000 0.289 134 V C -0.847 175.228 176.094 -0.031 0.000 1.026 134 V CA -0.797 61.514 62.300 0.019 0.000 0.872 134 V CB 1.609 33.505 31.823 0.121 0.000 1.017 134 V HN 0.886 nan 8.190 nan 0.000 0.436 135 D N 3.960 124.333 120.400 -0.045 0.000 2.699 135 D HA -0.168 4.471 4.640 -0.001 0.000 0.239 135 D C 1.342 177.590 176.300 -0.086 0.000 1.136 135 D CA 1.836 55.805 54.000 -0.053 0.000 0.668 135 D CB -1.104 39.678 40.800 -0.030 0.000 1.060 135 D HN 1.498 nan 8.370 nan 0.000 0.429 136 G N -0.332 108.385 108.800 -0.139 0.000 2.166 136 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 136 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 136 G C 0.025 174.772 174.900 -0.254 0.000 0.986 136 G CA 0.786 45.767 45.100 -0.198 0.000 0.683 136 G HN 0.530 nan 8.290 nan 0.000 0.527 137 E N -0.911 119.154 120.200 -0.226 0.000 2.248 137 E HA 0.528 4.878 4.350 -0.001 0.000 0.267 137 E C -0.776 175.697 176.600 -0.213 0.000 0.877 137 E CA -1.041 55.237 56.400 -0.203 0.000 0.759 137 E CB 1.133 30.801 29.700 -0.054 0.000 1.182 137 E HN 0.069 nan 8.360 nan 0.000 0.418 138 F N 2.641 122.514 119.950 -0.128 0.000 2.471 138 F HA 0.176 4.702 4.527 -0.001 0.000 0.365 138 F C 0.451 176.289 175.800 0.062 0.000 1.095 138 F CA 0.072 58.031 58.000 -0.070 0.000 1.174 138 F CB 0.299 39.192 39.000 -0.178 0.000 1.105 138 F HN 0.165 nan 8.300 nan 0.000 0.535 139 M N 3.463 123.251 119.600 0.313 0.000 2.528 139 M HA 0.420 4.900 4.480 -0.001 0.000 0.321 139 M C -0.570 175.932 176.300 0.336 0.000 1.153 139 M CA -1.026 54.431 55.300 0.262 0.000 0.951 139 M CB 1.909 34.655 32.600 0.243 0.000 1.705 139 M HN 0.098 nan 8.290 nan 0.000 0.451 140 V N 2.412 122.438 119.914 0.186 0.000 2.686 140 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 140 V C -0.660 175.520 176.094 0.144 0.000 1.057 140 V CA -0.171 62.239 62.300 0.184 0.000 1.012 140 V CB 0.943 32.759 31.823 -0.011 0.000 1.006 140 V HN 0.656 nan 8.190 nan 0.000 0.477 141 F N 1.369 121.339 119.950 0.033 0.000 2.565 141 F HA 0.580 5.107 4.527 -0.001 0.000 0.313 141 F C 0.542 176.367 175.800 0.042 0.000 1.091 141 F CA -0.591 57.435 58.000 0.043 0.000 0.915 141 F CB 2.505 41.543 39.000 0.064 0.000 1.208 141 F HN 0.622 nan 8.300 nan 0.000 0.453 142 T N -1.989 112.675 114.554 0.184 0.000 2.889 142 T HA 0.463 4.812 4.350 -0.001 0.000 0.278 142 T C -0.994 173.839 174.700 0.221 0.000 0.995 142 T CA -0.773 61.387 62.100 0.099 0.000 0.966 142 T CB 0.628 69.456 68.868 -0.067 0.000 1.237 142 T HN 0.502 nan 8.240 nan 0.000 0.591 143 Y N 0.125 120.498 120.300 0.123 0.000 2.987 143 Y HA -0.167 4.382 4.550 -0.001 0.000 0.177 143 Y C 0.970 176.934 175.900 0.106 0.000 1.560 143 Y CA 0.422 58.593 58.100 0.118 0.000 0.893 143 Y CB -2.851 35.668 38.460 0.099 0.000 1.372 143 Y HN 0.961 nan 8.280 nan 0.000 0.397 144 S N -0.665 115.110 115.700 0.125 0.000 3.280 144 S HA -0.063 4.407 4.470 -0.001 0.000 0.349 144 S C 1.463 176.116 174.600 0.088 0.000 0.936 144 S CA 1.735 59.971 58.200 0.060 0.000 1.301 144 S CB -1.286 61.958 63.200 0.073 0.000 0.907 144 S HN 2.258 nan 8.310 nan 0.000 0.516 145 G N -0.009 108.869 108.800 0.129 0.000 2.148 145 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.254 145 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.254 145 G C 0.701 175.710 174.900 0.181 0.000 0.981 145 G CA 1.003 46.166 45.100 0.104 0.000 0.670 145 G HN 1.547 nan 8.290 nan 0.000 0.528 146 T N -3.262 111.470 114.554 0.296 0.000 2.990 146 T HA 0.395 4.744 4.350 -0.001 0.000 0.249 146 T C 0.801 175.710 174.700 0.347 0.000 1.039 146 T CA 1.029 63.296 62.100 0.279 0.000 1.036 146 T CB 0.492 69.468 68.868 0.180 0.000 0.994 146 T HN 0.407 nan 8.240 nan 0.000 0.489 147 K N 2.314 122.936 120.400 0.370 0.000 2.367 147 K HA 0.318 4.638 4.320 -0.001 0.000 0.263 147 K C -0.849 175.644 176.600 -0.180 0.000 1.000 147 K CA -0.708 55.673 56.287 0.157 0.000 0.891 147 K CB 0.696 33.314 32.500 0.196 0.000 1.117 147 K HN 0.051 nan 8.250 nan 0.000 0.443 148 N N 2.797 121.148 118.700 -0.581 0.000 2.427 148 N HA -0.053 4.687 4.740 -0.001 0.000 0.269 148 N C 0.610 175.813 175.510 -0.511 0.000 1.235 148 N CA 0.342 52.716 53.050 -1.126 0.000 0.934 148 N CB 1.160 39.154 38.487 -0.821 0.000 1.121 148 N HN 0.680 nan 8.380 nan 0.000 0.480 149 T N 0.555 114.844 114.554 -0.442 0.000 3.100 149 T HA 0.181 4.530 4.350 -0.001 0.000 0.253 149 T C 1.348 175.927 174.700 -0.201 0.000 1.118 149 T CA 0.464 62.417 62.100 -0.245 0.000 1.058 149 T CB -0.212 68.512 68.868 -0.241 0.000 0.953 149 T HN 0.589 nan 8.240 nan 0.000 0.515 150 G N 1.531 110.203 108.800 -0.215 0.000 2.245 150 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.264 150 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.264 150 G C 0.078 174.930 174.900 -0.080 0.000 0.985 150 G CA 0.239 45.264 45.100 -0.126 0.000 0.625 150 G HN 0.671 nan 8.290 nan 0.000 0.536 151 I N 1.657 122.165 120.570 -0.103 0.000 2.395 151 I HA 0.351 4.521 4.170 -0.001 0.000 0.289 151 I C 1.055 177.197 176.117 0.041 0.000 1.023 151 I CA -0.760 60.511 61.300 -0.047 0.000 1.350 151 I CB 1.072 38.983 38.000 -0.148 0.000 1.409 151 I HN -0.020 nan 8.210 nan 0.000 0.507 152 L N 6.002 127.287 121.223 0.102 0.000 2.416 152 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 152 L C 1.265 178.287 176.870 0.254 0.000 1.161 152 L CA -0.286 54.658 54.840 0.173 0.000 0.845 152 L CB 0.749 42.912 42.059 0.173 0.000 1.119 152 L HN 0.625 nan 8.230 nan 0.000 0.464 153 L N 4.436 125.844 121.223 0.307 0.000 2.013 153 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 153 L C 2.758 179.825 176.870 0.329 0.000 1.073 153 L CA 2.027 57.073 54.840 0.343 0.000 0.753 153 L CB -0.653 41.603 42.059 0.329 0.000 0.890 153 L HN 0.793 nan 8.230 nan 0.000 0.432 154 R N -1.222 119.507 120.500 0.381 0.000 2.159 154 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 154 R C 1.324 177.710 176.300 0.144 0.000 1.131 154 R CA 1.899 58.135 56.100 0.226 0.000 0.982 154 R CB -0.639 29.817 30.300 0.258 0.000 0.868 154 R HN 0.416 nan 8.270 nan 0.000 0.453 155 D N -0.361 120.159 120.400 0.200 0.000 2.323 155 D HA -0.088 4.552 4.640 -0.001 0.000 0.218 155 D C 1.407 177.856 176.300 0.249 0.000 0.973 155 D CA 0.606 54.715 54.000 0.181 0.000 0.890 155 D CB -0.462 40.448 40.800 0.183 0.000 1.011 155 D HN 0.358 nan 8.370 nan 0.000 0.499 156 W N 1.558 122.892 121.300 0.058 0.000 2.467 156 W HA -0.106 4.553 4.660 -0.001 0.000 0.275 156 W C 1.320 177.859 176.519 0.033 0.000 1.239 156 W CA 0.496 57.870 57.345 0.049 0.000 1.266 156 W CB 0.366 29.863 29.460 0.062 0.000 1.112 156 W HN -0.239 nan 8.180 nan 0.000 0.576 157 V N 0.496 120.403 119.914 -0.010 0.000 2.379 157 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 157 V C 2.128 178.121 176.094 -0.168 0.000 1.044 157 V CA 1.525 63.732 62.300 -0.155 0.000 1.036 157 V CB -0.597 31.190 31.823 -0.061 0.000 0.664 157 V HN 0.006 nan 8.190 nan 0.000 0.453 158 V N 0.101 119.964 119.914 -0.085 0.000 2.343 158 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 158 V C 2.493 178.530 176.094 -0.095 0.000 1.051 158 V CA 2.261 64.519 62.300 -0.071 0.000 1.036 158 V CB -0.555 31.256 31.823 -0.021 0.000 0.654 158 V HN 0.602 nan 8.190 nan 0.000 0.451 159 E N 0.085 120.224 120.200 -0.103 0.000 2.158 159 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 159 E C 1.981 178.419 176.600 -0.269 0.000 0.982 159 E CA 0.936 57.279 56.400 -0.096 0.000 0.823 159 E CB -0.175 29.571 29.700 0.077 0.000 0.766 159 E HN 0.324 nan 8.360 nan 0.000 0.468 160 V N 0.820 120.426 119.914 -0.513 0.000 2.358 160 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 160 V C 2.382 178.312 176.094 -0.273 0.000 1.047 160 V CA 2.113 64.077 62.300 -0.561 0.000 1.035 160 V CB -0.398 30.946 31.823 -0.799 0.000 0.658 160 V HN 0.394 nan 8.190 nan 0.000 0.452 161 E N 0.423 120.495 120.200 -0.213 0.000 2.047 161 E HA -0.280 4.069 4.350 -0.001 0.000 0.191 161 E C 2.315 178.861 176.600 -0.091 0.000 0.987 161 E CA 1.534 57.855 56.400 -0.132 0.000 0.799 161 E CB -0.145 29.489 29.700 -0.111 0.000 0.752 161 E HN 0.534 nan 8.360 nan 0.000 0.449 162 K N 0.361 120.711 120.400 -0.083 0.000 2.089 162 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 162 K C 2.130 178.705 176.600 -0.042 0.000 1.048 162 K CA 1.553 57.810 56.287 -0.051 0.000 0.926 162 K CB -0.007 32.472 32.500 -0.035 0.000 0.714 162 K HN 0.029 nan 8.250 nan 0.000 0.448 163 R N -1.004 119.461 120.500 -0.058 0.000 2.237 163 R HA -0.036 4.303 4.340 -0.001 0.000 0.219 163 R C 1.180 177.467 176.300 -0.020 0.000 1.080 163 R CA 1.099 57.181 56.100 -0.030 0.000 0.995 163 R CB 0.036 30.315 30.300 -0.035 0.000 0.875 163 R HN 0.611 nan 8.270 nan 0.000 0.462 164 G N -0.031 108.747 108.800 -0.036 0.000 2.143 164 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.175 164 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.175 164 G C 0.169 175.058 174.900 -0.018 0.000 1.004 164 G CA -0.067 45.022 45.100 -0.019 0.000 0.671 164 G HN 0.530 nan 8.290 nan 0.000 0.512 165 A N 0.130 122.921 122.820 -0.047 0.000 2.511 165 A HA 0.607 4.927 4.320 -0.001 0.000 0.242 165 A C 1.690 179.251 177.584 -0.039 0.000 1.069 165 A CA 1.406 53.416 52.037 -0.046 0.000 0.763 165 A CB 0.537 19.483 19.000 -0.089 0.000 1.001 165 A HN 1.529 nan 8.150 nan 0.000 0.498 166 G N 0.696 109.483 108.800 -0.022 0.000 2.603 166 G HA2 0.303 4.263 3.960 -0.001 0.000 0.214 166 G HA3 0.303 4.263 3.960 -0.001 0.000 0.214 166 G C 0.486 175.366 174.900 -0.032 0.000 1.140 166 G CA 0.848 45.935 45.100 -0.022 0.000 0.800 166 G HN 0.789 nan 8.290 nan 0.000 0.533 167 E N -1.386 118.791 120.200 -0.037 0.000 2.423 167 E HA 0.577 4.927 4.350 -0.001 0.000 0.280 167 E C -1.792 174.772 176.600 -0.060 0.000 1.030 167 E CA -0.756 55.617 56.400 -0.045 0.000 0.812 167 E CB 2.158 31.841 29.700 -0.028 0.000 1.313 167 E HN -0.037 nan 8.360 nan 0.000 0.456 168 I N 2.425 122.948 120.570 -0.079 0.000 2.447 168 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 168 I C -0.785 175.248 176.117 -0.140 0.000 1.023 168 I CA -0.942 60.294 61.300 -0.106 0.000 1.083 168 I CB 1.883 39.807 38.000 -0.125 0.000 1.245 168 I HN 0.238 nan 8.210 nan 0.000 0.434 169 V N 7.061 126.857 119.914 -0.196 0.000 2.455 169 V HA 0.180 4.300 4.120 -0.001 0.000 0.273 169 V C -0.115 175.666 176.094 -0.522 0.000 1.045 169 V CA -0.405 61.673 62.300 -0.370 0.000 0.976 169 V CB 1.120 32.636 31.823 -0.511 0.000 0.993 169 V HN 0.349 nan 8.190 nan 0.000 0.475 170 L N 5.479 126.482 121.223 -0.366 0.000 2.276 170 L HA 0.785 5.125 4.340 -0.001 0.000 0.286 170 L C 0.509 177.220 176.870 -0.266 0.000 1.024 170 L CA 0.198 54.864 54.840 -0.291 0.000 0.826 170 L CB 1.000 42.944 42.059 -0.191 0.000 1.211 170 L HN 0.718 nan 8.230 nan 0.000 0.422 171 G N 2.066 110.708 108.800 -0.263 0.000 2.487 171 G HA2 0.404 4.363 3.960 -0.001 0.000 0.314 171 G HA3 0.404 4.363 3.960 -0.001 0.000 0.314 171 G C -0.948 173.955 174.900 0.005 0.000 1.267 171 G CA -0.430 44.647 45.100 -0.039 0.000 0.937 171 G HN 0.510 nan 8.290 nan 0.000 0.481 172 S N 2.684 118.372 115.700 -0.020 0.000 2.399 172 S HA 0.205 4.674 4.470 -0.001 0.000 0.301 172 S C 1.689 176.259 174.600 -0.051 0.000 1.093 172 S CA -0.765 57.416 58.200 -0.031 0.000 1.077 172 S CB 0.038 63.212 63.200 -0.044 0.000 0.980 172 S HN 0.440 nan 8.310 nan 0.000 0.494 173 I N 3.473 124.009 120.570 -0.057 0.000 2.208 173 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 173 I C 1.764 177.811 176.117 -0.116 0.000 1.097 173 I CA 1.129 62.367 61.300 -0.103 0.000 1.363 173 I CB -0.155 37.720 38.000 -0.208 0.000 1.051 173 I HN 0.521 nan 8.210 nan 0.000 0.413 174 D N 0.566 120.900 120.400 -0.111 0.000 2.311 174 D HA -0.135 4.504 4.640 -0.001 0.000 0.212 174 D C 1.945 178.185 176.300 -0.101 0.000 0.972 174 D CA 0.898 54.838 54.000 -0.100 0.000 0.887 174 D CB -0.110 40.643 40.800 -0.079 0.000 0.915 174 D HN 0.322 nan 8.370 nan 0.000 0.497 175 R N -0.182 120.250 120.500 -0.114 0.000 2.362 175 R HA 0.152 4.491 4.340 -0.001 0.000 0.227 175 R C 0.561 176.763 176.300 -0.163 0.000 0.905 175 R CA -0.458 55.556 56.100 -0.144 0.000 1.067 175 R CB -0.052 30.146 30.300 -0.170 0.000 1.078 175 R HN 0.159 nan 8.270 nan 0.000 0.516 176 L N 1.554 122.692 121.223 -0.142 0.000 2.628 176 L HA 0.063 4.402 4.340 -0.001 0.000 0.274 176 L C 1.060 177.860 176.870 -0.115 0.000 1.209 176 L CA 1.461 56.217 54.840 -0.141 0.000 0.930 176 L CB 0.342 42.336 42.059 -0.107 0.000 1.183 176 L HN 0.599 nan 8.230 nan 0.000 0.492 177 G N 1.889 110.618 108.800 -0.118 0.000 2.175 177 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.265 177 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.265 177 G C 0.833 175.680 174.900 -0.090 0.000 0.979 177 G CA 1.032 46.081 45.100 -0.085 0.000 0.663 177 G HN 0.977 nan 8.290 nan 0.000 0.533 178 T N -2.938 111.543 114.554 -0.122 0.000 3.035 178 T HA 0.286 4.636 4.350 -0.001 0.000 0.259 178 T C 1.442 176.078 174.700 -0.108 0.000 1.078 178 T CA 1.356 63.389 62.100 -0.111 0.000 1.132 178 T CB 0.025 68.818 68.868 -0.126 0.000 0.900 178 T HN 0.677 nan 8.240 nan 0.000 0.480 179 K N 0.017 120.334 120.400 -0.137 0.000 3.472 179 K HA -0.134 4.186 4.320 -0.001 0.000 0.315 179 K C 1.074 177.652 176.600 -0.038 0.000 1.320 179 K CA 1.036 57.270 56.287 -0.088 0.000 0.962 179 K CB -2.099 30.377 32.500 -0.040 0.000 1.251 179 K HN 0.433 nan 8.250 nan 0.000 0.443 180 S N -0.411 115.201 115.700 -0.146 0.000 2.554 180 S HA 0.484 4.953 4.470 -0.001 0.000 0.226 180 S C 0.366 174.651 174.600 -0.525 0.000 0.980 180 S CA 0.101 58.217 58.200 -0.140 0.000 0.939 180 S CB 1.351 64.492 63.200 -0.099 0.000 0.832 180 S HN 0.737 nan 8.310 nan 0.000 0.486 181 G N 0.606 108.840 108.800 -0.943 0.000 2.335 181 G HA2 0.105 4.065 3.960 -0.001 0.000 0.592 181 G HA3 0.105 4.065 3.960 -0.001 0.000 0.592 181 G C -1.244 173.280 174.900 -0.626 0.000 1.442 181 G CA -1.196 43.169 45.100 -1.225 0.000 0.976 181 G HN 0.102 nan 8.290 nan 0.000 0.652 182 Y N 0.206 120.232 120.300 -0.457 0.000 2.330 182 Y HA 0.333 4.883 4.550 -0.001 0.000 0.341 182 Y C 1.262 177.023 175.900 -0.232 0.000 1.278 182 Y CA 0.508 58.415 58.100 -0.322 0.000 1.453 182 Y CB 0.709 38.973 38.460 -0.327 0.000 1.342 182 Y HN 0.460 nan 8.280 nan 0.000 0.590 183 D N 1.162 121.560 120.400 -0.004 0.000 2.498 183 D HA -0.014 4.626 4.640 -0.001 0.000 0.229 183 D C 1.048 177.333 176.300 -0.025 0.000 1.188 183 D CA 0.212 54.197 54.000 -0.025 0.000 1.028 183 D CB 0.181 40.966 40.800 -0.024 0.000 1.087 183 D HN 0.752 nan 8.370 nan 0.000 0.510 184 T N -0.243 114.300 114.554 -0.019 0.000 2.951 184 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 184 T C 1.529 176.233 174.700 0.008 0.000 1.073 184 T CA 0.753 62.840 62.100 -0.021 0.000 1.134 184 T CB -0.002 68.858 68.868 -0.013 0.000 0.884 184 T HN 0.444 nan 8.240 nan 0.000 0.479 185 E N 0.566 120.790 120.200 0.041 0.000 2.110 185 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 185 E C 2.178 178.840 176.600 0.102 0.000 0.988 185 E CA 0.959 57.419 56.400 0.100 0.000 0.804 185 E CB -0.266 29.519 29.700 0.141 0.000 0.745 185 E HN 0.610 nan 8.360 nan 0.000 0.458 186 M N 0.414 120.000 119.600 -0.023 0.000 2.132 186 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 186 M C 2.098 178.297 176.300 -0.167 0.000 1.065 186 M CA 1.289 56.391 55.300 -0.330 0.000 1.122 186 M CB -0.042 32.296 32.600 -0.437 0.000 1.365 186 M HN 0.158 nan 8.290 nan 0.000 0.411 187 I N -0.041 120.466 120.570 -0.106 0.000 2.208 187 I HA -0.341 3.828 4.170 -0.001 0.000 0.245 187 I C 2.342 178.437 176.117 -0.037 0.000 1.097 187 I CA 1.458 62.705 61.300 -0.088 0.000 1.363 187 I CB -0.504 37.433 38.000 -0.105 0.000 1.051 187 I HN 0.315 nan 8.210 nan 0.000 0.413 188 R N -0.297 120.209 120.500 0.009 0.000 2.189 188 R HA -0.126 4.213 4.340 -0.001 0.000 0.218 188 R C 2.239 178.581 176.300 0.071 0.000 1.074 188 R CA 1.094 57.216 56.100 0.036 0.000 0.991 188 R CB -0.279 30.058 30.300 0.061 0.000 0.883 188 R HN 0.290 nan 8.270 nan 0.000 0.457 189 F N 0.594 120.510 119.950 -0.057 0.000 2.163 189 F HA -0.134 4.392 4.527 -0.001 0.000 0.297 189 F C 1.848 177.613 175.800 -0.059 0.000 1.094 189 F CA 1.153 59.133 58.000 -0.033 0.000 1.290 189 F CB -0.015 38.957 39.000 -0.046 0.000 1.017 189 F HN -0.299 nan 8.300 nan 0.000 0.483 190 V N 0.418 120.249 119.914 -0.137 0.000 2.649 190 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 190 V C 2.371 178.370 176.094 -0.159 0.000 1.054 190 V CA 1.441 63.626 62.300 -0.192 0.000 1.073 190 V CB -0.612 31.150 31.823 -0.101 0.000 0.699 190 V HN 0.213 nan 8.190 nan 0.000 0.463 191 R N 1.902 122.337 120.500 -0.107 0.000 2.134 191 R HA -0.170 4.169 4.340 -0.001 0.000 0.248 191 R C -0.283 175.963 176.300 -0.090 0.000 1.143 191 R CA 2.544 58.595 56.100 -0.081 0.000 0.957 191 R CB -1.777 28.494 30.300 -0.049 0.000 0.867 191 R HN 0.457 nan 8.270 nan 0.000 0.441 192 P HA -0.035 nan 4.420 nan 0.000 0.233 192 P C 0.699 177.933 177.300 -0.110 0.000 1.167 192 P CA 0.991 64.033 63.100 -0.096 0.000 0.770 192 P CB 0.034 31.678 31.700 -0.093 0.000 0.837 193 L N -1.742 119.394 121.223 -0.145 0.000 2.509 193 L HA 0.145 4.484 4.340 -0.001 0.000 0.222 193 L C 1.157 177.965 176.870 -0.103 0.000 1.123 193 L CA 0.612 55.369 54.840 -0.139 0.000 0.856 193 L CB -0.225 41.720 42.059 -0.189 0.000 0.985 193 L HN 0.033 nan 8.230 nan 0.000 0.456 194 T N -1.821 112.676 114.554 -0.094 0.000 2.889 194 T HA 0.239 4.588 4.350 -0.001 0.000 0.315 194 T C 0.370 175.029 174.700 -0.069 0.000 1.291 194 T CA -0.037 62.014 62.100 -0.083 0.000 1.028 194 T CB 1.896 70.707 68.868 -0.095 0.000 1.235 194 T HN 0.033 nan 8.240 nan 0.000 0.491 195 T N 2.278 116.795 114.554 -0.061 0.000 3.040 195 T HA 0.394 4.743 4.350 -0.001 0.000 0.266 195 T C 0.709 175.379 174.700 -0.050 0.000 1.005 195 T CA -0.287 61.782 62.100 -0.050 0.000 0.906 195 T CB -0.399 68.444 68.868 -0.041 0.000 1.082 195 T HN 0.488 nan 8.240 nan 0.000 0.531 196 L N 2.217 123.405 121.223 -0.059 0.000 2.499 196 L HA 0.295 4.635 4.340 -0.001 0.000 0.281 196 L C -2.051 174.787 176.870 -0.052 0.000 1.234 196 L CA -1.900 52.905 54.840 -0.058 0.000 0.839 196 L CB -0.006 42.009 42.059 -0.075 0.000 1.104 196 L HN 0.094 nan 8.230 nan 0.000 0.500 197 P HA 0.133 nan 4.420 nan 0.000 0.267 197 P C -0.734 176.538 177.300 -0.047 0.000 1.205 197 P CA 0.351 63.430 63.100 -0.035 0.000 0.765 197 P CB 0.383 32.068 31.700 -0.025 0.000 0.828 198 I N 4.363 124.906 120.570 -0.044 0.000 2.339 198 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 198 I C 0.273 176.350 176.117 -0.067 0.000 0.994 198 I CA -0.717 60.540 61.300 -0.071 0.000 1.191 198 I CB 1.020 38.972 38.000 -0.080 0.000 1.343 198 I HN 0.130 nan 8.210 nan 0.000 0.458 199 I N 6.319 126.831 120.570 -0.097 0.000 2.297 199 I HA 0.341 4.511 4.170 -0.001 0.000 0.291 199 I C 0.711 176.723 176.117 -0.175 0.000 1.033 199 I CA -0.225 61.011 61.300 -0.107 0.000 1.253 199 I CB 1.142 39.091 38.000 -0.084 0.000 1.396 199 I HN 0.589 nan 8.210 nan 0.000 0.476 200 A N 5.759 128.418 122.820 -0.269 0.000 2.440 200 A HA 0.379 4.699 4.320 -0.001 0.000 0.251 200 A C -0.561 176.939 177.584 -0.140 0.000 1.089 200 A CA 0.342 52.152 52.037 -0.378 0.000 0.779 200 A CB 0.008 18.451 19.000 -0.928 0.000 1.022 200 A HN 0.758 nan 8.150 nan 0.000 0.492 201 H N 1.556 120.606 119.070 -0.034 0.000 2.974 201 H HA 0.607 5.163 4.556 -0.001 0.000 0.366 201 H C -0.889 174.517 175.328 0.129 0.000 1.155 201 H CA -0.355 55.771 56.048 0.130 0.000 1.186 201 H CB 0.920 30.708 29.762 0.044 0.000 1.799 201 H HN 0.904 nan 8.280 nan 0.000 0.541 202 R N 2.498 122.816 120.500 -0.304 0.000 1.124 202 R HA -0.023 4.316 4.340 -0.001 0.000 0.425 202 R C 0.375 176.408 176.300 -0.444 0.000 1.336 202 R CA 0.747 56.584 56.100 -0.439 0.000 0.984 202 R CB -1.931 28.168 30.300 -0.334 0.000 3.079 202 R HN 1.457 nan 8.270 nan 0.000 0.509 203 G N -0.357 108.125 108.800 -0.529 0.000 2.336 203 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.194 203 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.194 203 G C 0.278 174.796 174.900 -0.638 0.000 0.999 203 G CA 0.081 44.873 45.100 -0.513 0.000 0.669 203 G HN 1.464 nan 8.290 nan 0.000 0.482 204 A N 0.527 122.793 122.820 -0.923 0.000 2.546 204 A HA 0.585 4.904 4.320 -0.001 0.000 0.243 204 A C 1.482 178.947 177.584 -0.198 0.000 1.063 204 A CA 1.715 53.309 52.037 -0.738 0.000 0.757 204 A CB 0.431 18.905 19.000 -0.875 0.000 0.991 204 A HN 1.780 nan 8.150 nan 0.000 0.503 205 G N 1.507 110.407 108.800 0.167 0.000 2.529 205 G HA2 0.327 4.286 3.960 -0.001 0.000 0.174 205 G HA3 0.327 4.286 3.960 -0.001 0.000 0.174 205 G C 0.208 175.083 174.900 -0.042 0.000 1.373 205 G CA 0.444 45.583 45.100 0.065 0.000 0.820 205 G HN 0.968 nan 8.290 nan 0.000 0.962 206 K N -0.698 119.579 120.400 -0.205 0.000 2.533 206 K HA 0.546 4.865 4.320 -0.001 0.000 0.272 206 K C 0.663 177.193 176.600 -0.116 0.000 0.985 206 K CA -0.892 55.235 56.287 -0.268 0.000 0.876 206 K CB 1.131 33.375 32.500 -0.427 0.000 1.452 206 K HN -0.096 nan 8.250 nan 0.000 0.439 207 M N 0.865 120.390 119.600 -0.124 0.000 2.106 207 M HA -0.204 4.275 4.480 -0.001 0.000 0.259 207 M C 1.155 177.468 176.300 0.023 0.000 1.068 207 M CA 2.061 57.303 55.300 -0.097 0.000 1.100 207 M CB -0.482 31.834 32.600 -0.473 0.000 1.351 207 M HN 0.724 nan 8.290 nan 0.000 0.404 208 E N -0.390 119.707 120.200 -0.172 0.000 2.171 208 E HA -0.205 4.145 4.350 -0.001 0.000 0.197 208 E C 1.612 178.348 176.600 0.227 0.000 0.997 208 E CA 1.387 57.816 56.400 0.048 0.000 0.810 208 E CB -0.545 29.139 29.700 -0.027 0.000 0.738 208 E HN 0.638 nan 8.360 nan 0.000 0.467 209 H N -1.596 117.556 119.070 0.135 0.000 2.422 209 H HA -0.123 4.432 4.556 -0.001 0.000 0.298 209 H C 1.435 176.816 175.328 0.089 0.000 1.098 209 H CA 0.916 57.001 56.048 0.060 0.000 1.315 209 H CB -0.076 29.621 29.762 -0.109 0.000 1.382 209 H HN 0.179 nan 8.280 nan 0.000 0.523 210 F N -0.355 119.742 119.950 0.246 0.000 2.219 210 F HA -0.100 4.426 4.527 -0.001 0.000 0.294 210 F C 2.314 178.109 175.800 -0.008 0.000 1.086 210 F CA 0.149 58.187 58.000 0.062 0.000 1.330 210 F CB -0.208 38.894 39.000 0.170 0.000 1.047 210 F HN 0.056 nan 8.300 nan 0.000 0.495 211 L N 0.899 122.391 121.223 0.449 0.000 1.990 211 L HA -0.261 4.079 4.340 -0.001 0.000 0.213 211 L C 2.087 179.096 176.870 0.231 0.000 1.072 211 L CA 2.001 57.078 54.840 0.396 0.000 0.755 211 L CB -0.822 41.483 42.059 0.411 0.000 0.889 211 L HN 0.158 nan 8.230 nan 0.000 0.432 212 E N -0.440 119.862 120.200 0.171 0.000 2.097 212 E HA -0.269 4.080 4.350 -0.001 0.000 0.196 212 E C 2.170 178.770 176.600 -0.000 0.000 1.000 212 E CA 1.347 57.803 56.400 0.093 0.000 0.804 212 E CB -0.441 29.320 29.700 0.102 0.000 0.740 212 E HN 0.691 nan 8.360 nan 0.000 0.454 213 A N 0.740 123.476 122.820 -0.141 0.000 1.902 213 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 213 A C 1.864 179.290 177.584 -0.263 0.000 1.181 213 A CA 1.278 53.095 52.037 -0.367 0.000 0.623 213 A CB -0.667 17.806 19.000 -0.878 0.000 0.818 213 A HN 0.173 nan 8.150 nan 0.000 0.443 214 F N -0.157 119.785 119.950 -0.013 0.000 2.259 214 F HA 0.024 4.551 4.527 -0.001 0.000 0.298 214 F C 1.996 177.800 175.800 0.008 0.000 1.088 214 F CA 0.536 58.538 58.000 0.003 0.000 1.358 214 F CB -0.756 38.272 39.000 0.046 0.000 1.040 214 F HN 0.074 nan 8.300 nan 0.000 0.505 215 L N -0.479 120.856 121.223 0.186 0.000 2.201 215 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 215 L C 2.524 179.435 176.870 0.068 0.000 1.105 215 L CA 0.990 55.897 54.840 0.111 0.000 0.775 215 L CB -0.797 41.317 42.059 0.091 0.000 0.913 215 L HN 0.133 nan 8.230 nan 0.000 0.440 216 A N -0.781 122.064 122.820 0.041 0.000 2.119 216 A HA 0.194 4.514 4.320 -0.001 0.000 0.216 216 A C 1.816 179.405 177.584 0.009 0.000 1.152 216 A CA 1.170 53.214 52.037 0.012 0.000 0.708 216 A CB -0.249 18.737 19.000 -0.023 0.000 0.805 216 A HN 0.517 nan 8.150 nan 0.000 0.460 217 G N -2.670 106.151 108.800 0.034 0.000 2.260 217 G HA2 0.222 4.182 3.960 -0.001 0.000 0.179 217 G HA3 0.222 4.182 3.960 -0.001 0.000 0.179 217 G C 0.427 175.353 174.900 0.042 0.000 1.002 217 G CA 0.064 45.183 45.100 0.030 0.000 0.677 217 G HN 1.411 nan 8.290 nan 0.000 0.486 218 A N 0.463 123.309 122.820 0.043 0.000 2.466 218 A HA 0.505 4.825 4.320 -0.001 0.000 0.238 218 A C 1.081 178.792 177.584 0.213 0.000 1.074 218 A CA 1.047 53.110 52.037 0.044 0.000 0.774 218 A CB 0.259 19.177 19.000 -0.136 0.000 1.015 218 A HN 0.232 nan 8.150 nan 0.000 0.498 219 D N 0.187 120.668 120.400 0.135 0.000 2.355 219 D HA 0.315 4.954 4.640 -0.001 0.000 0.206 219 D C 0.563 176.996 176.300 0.222 0.000 1.010 219 D CA 1.396 55.470 54.000 0.123 0.000 0.875 219 D CB 0.402 41.220 40.800 0.031 0.000 0.966 219 D HN 0.669 nan 8.370 nan 0.000 0.512 220 A N 0.301 123.286 122.820 0.275 0.000 2.556 220 A HA 0.726 5.045 4.320 -0.001 0.000 0.294 220 A C -1.520 176.166 177.584 0.170 0.000 1.091 220 A CA -0.533 51.686 52.037 0.303 0.000 0.704 220 A CB 2.103 21.178 19.000 0.124 0.000 1.300 220 A HN 0.023 nan 8.150 nan 0.000 0.406 221 A N 1.171 124.106 122.820 0.192 0.000 2.335 221 A HA 0.695 5.014 4.320 -0.001 0.000 0.304 221 A C -0.481 177.212 177.584 0.182 0.000 1.118 221 A CA -0.495 51.471 52.037 -0.118 0.000 0.757 221 A CB 0.911 19.676 19.000 -0.392 0.000 1.188 221 A HN 0.798 nan 8.150 nan 0.000 0.460 222 K N 1.613 122.094 120.400 0.136 0.000 2.138 222 K HA 0.801 5.121 4.320 -0.001 0.000 0.263 222 K C -0.394 176.408 176.600 0.337 0.000 0.965 222 K CA -0.163 56.249 56.287 0.208 0.000 0.868 222 K CB 1.484 33.977 32.500 -0.012 0.000 1.083 222 K HN 1.053 nan 8.250 nan 0.000 0.443 223 A N 2.855 125.819 122.820 0.239 0.000 2.599 223 A HA 0.478 4.798 4.320 -0.001 0.000 0.290 223 A C -1.433 176.077 177.584 -0.124 0.000 1.101 223 A CA -0.607 51.412 52.037 -0.031 0.000 0.674 223 A CB 1.307 20.065 19.000 -0.403 0.000 1.277 223 A HN 0.871 nan 8.150 nan 0.000 0.419 224 D N -0.976 119.242 120.400 -0.304 0.000 2.736 224 D HA 0.124 4.764 4.640 -0.001 0.000 0.146 224 D C 1.722 177.479 176.300 -0.905 0.000 1.409 224 D CA 0.781 54.497 54.000 -0.474 0.000 1.559 224 D CB -0.471 40.306 40.800 -0.038 0.000 1.683 224 D HN 0.691 nan 8.370 nan 0.000 0.196 225 S N 1.140 116.558 115.700 -0.470 0.000 2.389 225 S HA -0.276 4.194 4.470 -0.001 0.000 0.231 225 S C 2.296 176.713 174.600 -0.305 0.000 1.052 225 S CA 2.417 60.379 58.200 -0.396 0.000 1.053 225 S CB -1.471 61.758 63.200 0.048 0.000 0.886 225 S HN 0.496 nan 8.310 nan 0.000 0.456 226 V N -1.546 118.190 119.914 -0.297 0.000 2.407 226 V HA -0.063 4.056 4.120 -0.001 0.000 0.248 226 V C 2.221 178.244 176.094 -0.118 0.000 1.055 226 V CA 1.610 63.785 62.300 -0.208 0.000 1.049 226 V CB -1.530 30.126 31.823 -0.279 0.000 0.662 226 V HN 0.386 nan 8.190 nan 0.000 0.455 227 F N 1.589 121.461 119.950 -0.130 0.000 2.149 227 F HA 0.117 4.643 4.527 -0.001 0.000 0.294 227 F C 2.588 178.522 175.800 0.222 0.000 1.095 227 F CA 1.341 59.356 58.000 0.025 0.000 1.276 227 F CB -1.614 37.336 39.000 -0.083 0.000 1.023 227 F HN 0.240 nan 8.300 nan 0.000 0.480 228 H N -1.653 117.564 119.070 0.245 0.000 2.390 228 H HA -0.173 4.382 4.556 -0.001 0.000 0.298 228 H C 1.212 176.415 175.328 -0.209 0.000 1.106 228 H CA 1.414 57.458 56.048 -0.008 0.000 1.297 228 H CB -0.334 29.131 29.762 -0.496 0.000 1.375 228 H HN 0.113 nan 8.280 nan 0.000 0.509 229 F N 0.168 120.225 119.950 0.179 0.000 2.660 229 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 229 F C 0.648 176.428 175.800 -0.033 0.000 1.103 229 F CA -0.371 57.649 58.000 0.033 0.000 1.340 229 F CB -0.284 38.744 39.000 0.046 0.000 1.048 229 F HN -0.056 nan 8.300 nan 0.000 0.551 230 R N -0.217 120.323 120.500 0.065 0.000 3.591 230 R HA -0.305 4.035 4.340 -0.001 0.000 0.268 230 R C 1.009 177.366 176.300 0.095 0.000 1.102 230 R CA 0.898 57.029 56.100 0.050 0.000 0.732 230 R CB -2.375 27.855 30.300 -0.116 0.000 1.117 230 R HN 0.374 nan 8.270 nan 0.000 0.472 231 E N 0.397 120.666 120.200 0.114 0.000 2.097 231 E HA -0.098 4.251 4.350 -0.001 0.000 0.196 231 E C 0.629 177.279 176.600 0.083 0.000 1.000 231 E CA 1.244 57.692 56.400 0.079 0.000 0.804 231 E CB 0.074 29.809 29.700 0.059 0.000 0.740 231 E HN 0.463 nan 8.360 nan 0.000 0.454 232 I N 0.414 121.070 120.570 0.144 0.000 2.498 232 I HA 0.162 4.331 4.170 -0.001 0.000 0.290 232 I C -0.923 175.342 176.117 0.246 0.000 1.032 232 I CA -0.900 60.499 61.300 0.164 0.000 1.073 232 I CB 2.053 40.156 38.000 0.172 0.000 1.251 232 I HN -0.129 nan 8.210 nan 0.000 0.426 233 D N 4.384 124.877 120.400 0.154 0.000 2.280 233 D HA 0.256 4.895 4.640 -0.001 0.000 0.243 233 D C 0.820 177.157 176.300 0.062 0.000 1.129 233 D CA -0.432 53.657 54.000 0.148 0.000 0.848 233 D CB 1.775 42.640 40.800 0.109 0.000 1.107 233 D HN 0.252 nan 8.370 nan 0.000 0.471 234 V N 4.581 124.484 119.914 -0.018 0.000 2.287 234 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 234 V C 2.586 178.609 176.094 -0.118 0.000 1.053 234 V CA 1.275 63.457 62.300 -0.197 0.000 1.027 234 V CB -0.638 30.952 31.823 -0.388 0.000 0.646 234 V HN 0.644 nan 8.190 nan 0.000 0.447 235 R N 0.376 120.836 120.500 -0.067 0.000 2.096 235 R HA -0.180 4.159 4.340 -0.001 0.000 0.240 235 R C 2.240 178.537 176.300 -0.005 0.000 1.139 235 R CA 1.946 58.023 56.100 -0.039 0.000 0.952 235 R CB -0.648 29.643 30.300 -0.015 0.000 0.854 235 R HN 0.659 nan 8.270 nan 0.000 0.436 236 E N 0.042 120.252 120.200 0.016 0.000 2.077 236 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 236 E C 1.964 178.604 176.600 0.067 0.000 0.989 236 E CA 1.123 57.550 56.400 0.044 0.000 0.800 236 E CB -0.268 29.457 29.700 0.043 0.000 0.746 236 E HN 0.083 nan 8.360 nan 0.000 0.452 237 L N 1.927 123.163 121.223 0.021 0.000 1.997 237 L HA -0.259 4.080 4.340 -0.001 0.000 0.216 237 L C 1.981 178.904 176.870 0.088 0.000 1.074 237 L CA 2.008 56.855 54.840 0.011 0.000 0.763 237 L CB -0.281 41.690 42.059 -0.147 0.000 0.890 237 L HN -0.087 nan 8.230 nan 0.000 0.434 238 K N -0.734 119.679 120.400 0.021 0.000 2.148 238 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 238 K C 1.926 178.548 176.600 0.038 0.000 1.050 238 K CA 1.628 57.929 56.287 0.023 0.000 0.942 238 K CB -0.100 32.384 32.500 -0.027 0.000 0.724 238 K HN 0.543 nan 8.250 nan 0.000 0.446 239 E N -0.304 119.924 120.200 0.046 0.000 2.106 239 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 239 E C 1.812 178.432 176.600 0.034 0.000 0.984 239 E CA 1.052 57.470 56.400 0.029 0.000 0.806 239 E CB -0.179 29.538 29.700 0.029 0.000 0.750 239 E HN 0.336 nan 8.360 nan 0.000 0.458 240 Y N 1.859 122.163 120.300 0.008 0.000 2.114 240 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 240 Y C 1.999 177.956 175.900 0.095 0.000 1.143 240 Y CA 1.461 59.595 58.100 0.056 0.000 1.135 240 Y CB -0.242 38.279 38.460 0.101 0.000 0.980 240 Y HN -0.084 nan 8.280 nan 0.000 0.499 241 L N 0.151 121.442 121.223 0.113 0.000 2.017 241 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 241 L C 2.538 179.372 176.870 -0.059 0.000 1.073 241 L CA 1.953 56.838 54.840 0.075 0.000 0.745 241 L CB -0.669 41.514 42.059 0.207 0.000 0.894 241 L HN 0.132 nan 8.230 nan 0.000 0.432 242 K N 0.874 121.234 120.400 -0.068 0.000 2.074 242 K HA -0.261 4.059 4.320 -0.001 0.000 0.209 242 K C 2.162 178.660 176.600 -0.170 0.000 1.048 242 K CA 1.697 57.924 56.287 -0.099 0.000 0.926 242 K CB -0.126 32.329 32.500 -0.076 0.000 0.713 242 K HN 0.083 nan 8.250 nan 0.000 0.444 243 K N -0.729 119.503 120.400 -0.280 0.000 2.211 243 K HA -0.131 4.189 4.320 -0.001 0.000 0.203 243 K C 0.634 176.860 176.600 -0.624 0.000 1.050 243 K CA 1.154 57.178 56.287 -0.438 0.000 0.945 243 K CB 0.018 32.182 32.500 -0.560 0.000 0.732 243 K HN 0.366 nan 8.250 nan 0.000 0.451 244 H N -0.883 118.034 119.070 -0.255 0.000 2.568 244 H HA 0.174 4.729 4.556 -0.001 0.000 0.302 244 H C 0.864 176.130 175.328 -0.104 0.000 1.065 244 H CA 0.681 56.611 56.048 -0.196 0.000 1.140 244 H CB 0.769 30.358 29.762 -0.287 0.000 1.474 244 H HN 0.559 nan 8.280 nan 0.000 0.545 245 G N 0.526 109.298 108.800 -0.047 0.000 2.175 245 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.244 245 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.244 245 G C 0.335 175.218 174.900 -0.027 0.000 0.982 245 G CA 0.180 45.264 45.100 -0.027 0.000 0.641 245 G HN 0.250 nan 8.290 nan 0.000 0.527 246 V N 1.413 121.313 119.914 -0.023 0.000 2.529 246 V HA 0.272 4.392 4.120 -0.001 0.000 0.292 246 V C 0.899 176.929 176.094 -0.105 0.000 1.028 246 V CA -0.032 62.231 62.300 -0.061 0.000 1.074 246 V CB 1.279 33.086 31.823 -0.028 0.000 0.958 246 V HN 0.427 nan 8.190 nan 0.000 0.481 247 N N 5.087 123.705 118.700 -0.137 0.000 2.421 247 N HA 0.282 5.022 4.740 -0.001 0.000 0.260 247 N C -0.641 174.769 175.510 -0.166 0.000 1.173 247 N CA -0.118 52.854 53.050 -0.130 0.000 0.960 247 N CB 0.466 38.887 38.487 -0.111 0.000 1.273 247 N HN 0.610 nan 8.380 nan 0.000 0.497 248 V N 1.184 121.021 119.914 -0.128 0.000 2.914 248 V HA 0.646 4.765 4.120 -0.001 0.000 0.314 248 V C 0.201 176.246 176.094 -0.081 0.000 1.084 248 V CA -1.283 60.946 62.300 -0.118 0.000 0.963 248 V CB 1.704 33.476 31.823 -0.085 0.000 1.025 248 V HN 0.343 nan 8.190 nan 0.000 0.432 249 R N 2.218 122.677 120.500 -0.069 0.000 2.389 249 R HA 0.665 5.005 4.340 -0.001 0.000 0.295 249 R C -0.726 175.542 176.300 -0.052 0.000 1.075 249 R CA -0.260 55.807 56.100 -0.055 0.000 1.005 249 R CB 0.849 31.120 30.300 -0.049 0.000 0.987 249 R HN 0.729 nan 8.270 nan 0.000 0.452 250 L N 0.000 121.195 121.223 -0.047 0.000 2.949 250 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 250 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 250 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502