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 1qso_1_C DATA FIRST_RESID 8 DATA SEQUENCE NITVRFVTEN DKEGWQRLWK SYQDFYEVSF PDDLDDFNFG RFLDPNIKMW DATA SEQUENCE AAVAVESSSE KIIGMINFFN HMTTWDFKDK IYINDLYVDE NSRVKGAGGK DATA SEQUENCE LIQFVYDEAD KLGTPSVYWC TDESNHRAQL LYVKVGYKAP KILYKRKGY 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.493 175.510 -0.029 0.000 1.280 8 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 8 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 9 I N 1.464 122.015 120.570 -0.032 0.000 8.673 9 I HA -0.216 3.954 4.170 -0.000 0.000 0.126 9 I C -1.337 174.753 176.117 -0.045 0.000 1.860 9 I CA 0.563 61.837 61.300 -0.043 0.000 2.038 9 I CB -0.449 37.518 38.000 -0.055 0.000 3.874 9 I HN 0.301 nan 8.210 nan 0.000 0.169 10 T N 6.331 120.852 114.554 -0.054 0.000 2.886 10 T HA 0.655 5.005 4.350 -0.000 0.000 0.292 10 T C -0.490 174.146 174.700 -0.106 0.000 1.012 10 T CA -0.605 61.461 62.100 -0.058 0.000 0.982 10 T CB 2.353 71.199 68.868 -0.035 0.000 1.018 10 T HN 0.323 nan 8.240 nan 0.000 0.451 11 V N 4.682 124.511 119.914 -0.142 0.000 2.459 11 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 11 V C -0.028 175.830 176.094 -0.393 0.000 1.029 11 V CA -0.755 61.356 62.300 -0.315 0.000 0.874 11 V CB 1.369 32.976 31.823 -0.361 0.000 0.985 11 V HN 0.922 nan 8.190 nan 0.000 0.438 12 R N 3.109 123.289 120.500 -0.534 0.000 2.690 12 R HA 0.520 4.860 4.340 -0.000 0.000 0.269 12 R C -1.480 174.599 176.300 -0.367 0.000 1.037 12 R CA -0.876 55.001 56.100 -0.372 0.000 0.877 12 R CB 1.042 31.301 30.300 -0.068 0.000 1.255 12 R HN 0.355 nan 8.270 nan 0.000 0.467 13 F N 1.451 121.350 119.950 -0.084 0.000 2.553 13 F HA 0.115 4.642 4.527 -0.000 0.000 0.356 13 F C 1.457 177.220 175.800 -0.061 0.000 1.142 13 F CA -0.230 57.751 58.000 -0.032 0.000 1.322 13 F CB 0.932 39.996 39.000 0.107 0.000 1.126 13 F HN 0.357 nan 8.300 nan 0.000 0.599 14 V N 0.417 120.390 119.914 0.099 0.000 2.963 14 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 14 V C 0.049 176.166 176.094 0.039 0.000 1.077 14 V CA -0.330 61.986 62.300 0.027 0.000 1.124 14 V CB 0.943 32.674 31.823 -0.153 0.000 0.987 14 V HN 0.866 nan 8.190 nan 0.000 0.487 15 T N -0.256 114.375 114.554 0.128 0.000 2.907 15 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 15 T C 0.646 175.502 174.700 0.260 0.000 1.066 15 T CA -0.187 61.992 62.100 0.132 0.000 1.012 15 T CB 1.695 70.625 68.868 0.104 0.000 1.184 15 T HN 0.712 nan 8.240 nan 0.000 0.522 16 E N 0.571 120.899 120.200 0.213 0.000 2.187 16 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 16 E C 1.647 178.323 176.600 0.127 0.000 1.004 16 E CA 1.465 57.993 56.400 0.214 0.000 0.813 16 E CB -0.195 29.568 29.700 0.105 0.000 0.736 16 E HN 0.504 nan 8.360 nan 0.000 0.468 17 N N 0.916 119.684 118.700 0.114 0.000 2.409 17 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 17 N C 0.830 176.393 175.510 0.089 0.000 1.032 17 N CA 0.752 53.846 53.050 0.073 0.000 0.898 17 N CB 0.053 38.579 38.487 0.066 0.000 0.971 17 N HN 0.174 nan 8.380 nan 0.000 0.441 18 D N 1.041 121.547 120.400 0.178 0.000 2.363 18 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 18 D C 1.713 178.144 176.300 0.220 0.000 0.994 18 D CA 0.360 54.499 54.000 0.232 0.000 0.890 18 D CB 0.153 41.133 40.800 0.300 0.000 0.906 18 D HN 0.318 nan 8.370 nan 0.000 0.530 19 K N 1.194 121.532 120.400 -0.103 0.000 2.032 19 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 19 K C 1.925 178.445 176.600 -0.134 0.000 1.048 19 K CA 1.277 57.166 56.287 -0.665 0.000 0.927 19 K CB 0.106 31.951 32.500 -1.091 0.000 0.712 19 K HN 0.042 nan 8.250 nan 0.000 0.441 20 E N -0.835 119.335 120.200 -0.051 0.000 2.077 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 20 E C 1.864 178.524 176.600 0.100 0.000 0.989 20 E CA 1.418 57.835 56.400 0.028 0.000 0.800 20 E CB -0.191 29.521 29.700 0.020 0.000 0.746 20 E HN 0.497 nan 8.360 nan 0.000 0.452 21 G N 0.249 109.126 108.800 0.130 0.000 2.394 21 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.214 21 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.214 21 G C 1.222 176.258 174.900 0.227 0.000 1.176 21 G CA 0.518 45.711 45.100 0.154 0.000 0.786 21 G HN 0.503 nan 8.290 nan 0.000 0.533 22 W N 1.331 122.700 121.300 0.117 0.000 2.335 22 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 22 W C 2.751 179.397 176.519 0.212 0.000 1.213 22 W CA 1.821 59.280 57.345 0.190 0.000 1.274 22 W CB -0.032 29.630 29.460 0.337 0.000 1.148 22 W HN 0.236 nan 8.180 nan 0.000 0.498 23 Q N -0.108 119.977 119.800 0.475 0.000 2.181 23 Q HA -0.263 4.077 4.340 -0.000 0.000 0.205 23 Q C 2.357 178.453 176.000 0.160 0.000 0.980 23 Q CA 1.679 57.681 55.803 0.332 0.000 0.862 23 Q CB -0.431 28.498 28.738 0.320 0.000 0.905 23 Q HN 0.399 nan 8.270 nan 0.000 0.429 24 R N 0.688 121.259 120.500 0.119 0.000 2.081 24 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 24 R C 2.112 178.435 176.300 0.038 0.000 1.131 24 R CA 1.016 57.163 56.100 0.077 0.000 0.960 24 R CB -0.115 30.233 30.300 0.080 0.000 0.856 24 R HN 0.241 nan 8.270 nan 0.000 0.436 25 L N -0.747 120.484 121.223 0.014 0.000 2.044 25 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 25 L C 2.560 179.344 176.870 -0.144 0.000 1.075 25 L CA 1.210 56.051 54.840 0.002 0.000 0.747 25 L CB -0.932 41.147 42.059 0.034 0.000 0.903 25 L HN 0.434 nan 8.230 nan 0.000 0.435 26 W N 2.101 123.113 121.300 -0.479 0.000 2.304 26 W HA -0.270 4.390 4.660 -0.000 0.000 0.315 26 W C 2.359 178.782 176.519 -0.160 0.000 1.233 26 W CA 1.532 58.618 57.345 -0.432 0.000 1.261 26 W CB 0.015 29.022 29.460 -0.755 0.000 1.150 26 W HN 0.102 nan 8.180 nan 0.000 0.494 27 K N 0.373 120.735 120.400 -0.065 0.000 2.026 27 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 27 K C 2.117 178.578 176.600 -0.231 0.000 1.048 27 K CA 2.083 58.282 56.287 -0.146 0.000 0.929 27 K CB -1.184 31.302 32.500 -0.024 0.000 0.713 27 K HN 0.277 nan 8.250 nan 0.000 0.439 28 S N 0.084 115.655 115.700 -0.215 0.000 2.453 28 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 28 S C 2.034 176.353 174.600 -0.468 0.000 1.005 28 S CA 0.413 58.465 58.200 -0.248 0.000 0.949 28 S CB -0.493 62.642 63.200 -0.109 0.000 0.774 28 S HN 0.316 nan 8.310 nan 0.000 0.510 29 Y N 2.472 122.279 120.300 -0.822 0.000 2.200 29 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 29 Y C 2.436 178.126 175.900 -0.350 0.000 1.137 29 Y CA 1.652 59.284 58.100 -0.780 0.000 1.163 29 Y CB -0.748 37.354 38.460 -0.596 0.000 0.988 29 Y HN 0.293 nan 8.280 nan 0.000 0.518 30 Q N -0.169 119.289 119.800 -0.570 0.000 2.170 30 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 30 Q C 1.900 177.639 176.000 -0.434 0.000 0.976 30 Q CA 1.501 56.883 55.803 -0.700 0.000 0.858 30 Q CB -0.164 28.064 28.738 -0.850 0.000 0.907 30 Q HN 0.569 nan 8.270 nan 0.000 0.433 31 D N 0.016 120.233 120.400 -0.304 0.000 2.097 31 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 31 D C 1.646 177.864 176.300 -0.137 0.000 0.989 31 D CA 0.916 54.804 54.000 -0.188 0.000 0.827 31 D CB -0.079 40.650 40.800 -0.118 0.000 0.966 31 D HN 0.145 nan 8.370 nan 0.000 0.456 32 F N 0.647 120.454 119.950 -0.238 0.000 2.134 32 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 32 F C 1.785 177.409 175.800 -0.293 0.000 1.097 32 F CA 1.303 59.179 58.000 -0.206 0.000 1.264 32 F CB -0.534 38.394 39.000 -0.120 0.000 1.001 32 F HN -0.054 nan 8.300 nan 0.000 0.479 33 Y N 1.175 121.229 120.300 -0.409 0.000 2.477 33 Y HA 0.087 4.637 4.550 -0.000 0.000 0.303 33 Y C 0.560 176.230 175.900 -0.384 0.000 1.202 33 Y CA 0.454 58.273 58.100 -0.467 0.000 1.282 33 Y CB -0.785 37.413 38.460 -0.437 0.000 1.071 33 Y HN 0.172 nan 8.280 nan 0.000 0.510 34 E N -0.218 119.830 120.200 -0.253 0.000 2.328 34 E HA -0.206 4.144 4.350 -0.000 0.000 0.233 34 E C -0.732 175.755 176.600 -0.189 0.000 1.219 34 E CA 0.478 56.753 56.400 -0.208 0.000 0.717 34 E CB -1.637 27.950 29.700 -0.188 0.000 1.210 34 E HN 0.271 nan 8.360 nan 0.000 0.381 35 V N -3.775 115.972 119.914 -0.279 0.000 3.126 35 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 35 V C -0.114 175.698 176.094 -0.470 0.000 1.138 35 V CA -0.545 61.555 62.300 -0.333 0.000 1.034 35 V CB 2.426 34.014 31.823 -0.392 0.000 1.075 35 V HN 0.021 nan 8.190 nan 0.000 0.442 36 S N 1.215 116.680 115.700 -0.391 0.000 2.571 36 S HA 0.670 5.140 4.470 -0.000 0.000 0.238 36 S C -1.205 173.333 174.600 -0.104 0.000 1.153 36 S CA -0.405 57.606 58.200 -0.314 0.000 1.141 36 S CB -0.072 63.040 63.200 -0.148 0.000 1.133 36 S HN 0.542 nan 8.310 nan 0.000 0.464 37 F N 4.332 124.274 119.950 -0.015 0.000 2.382 37 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 37 F C -1.560 174.304 175.800 0.105 0.000 1.121 37 F CA -2.577 55.467 58.000 0.073 0.000 1.183 37 F CB -0.211 38.887 39.000 0.163 0.000 1.207 37 F HN 0.330 nan 8.300 nan 0.000 0.555 38 P HA -0.022 nan 4.420 nan 0.000 0.271 38 P C 0.568 178.015 177.300 0.244 0.000 1.233 38 P CA 0.038 63.263 63.100 0.208 0.000 0.764 38 P CB 0.831 32.626 31.700 0.158 0.000 0.825 39 D N 2.635 123.154 120.400 0.198 0.000 2.220 39 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 39 D C 0.799 177.218 176.300 0.198 0.000 1.001 39 D CA 1.446 55.571 54.000 0.209 0.000 0.875 39 D CB 0.054 40.939 40.800 0.141 0.000 0.921 39 D HN 0.487 nan 8.370 nan 0.000 0.454 40 D N 0.105 120.596 120.400 0.152 0.000 2.336 40 D HA -0.094 4.546 4.640 -0.000 0.000 0.229 40 D C 2.105 178.493 176.300 0.147 0.000 1.061 40 D CA -0.107 53.964 54.000 0.118 0.000 0.875 40 D CB -0.590 40.249 40.800 0.065 0.000 0.904 40 D HN 0.342 nan 8.370 nan 0.000 0.525 41 L N 0.068 121.423 121.223 0.221 0.000 2.202 41 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 41 L C 1.125 178.128 176.870 0.222 0.000 1.083 41 L CA 0.893 55.884 54.840 0.252 0.000 0.790 41 L CB 0.066 42.314 42.059 0.315 0.000 0.942 41 L HN -0.214 nan 8.230 nan 0.000 0.452 42 D N 0.408 120.974 120.400 0.276 0.000 2.116 42 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 42 D C 1.706 178.019 176.300 0.022 0.000 0.998 42 D CA 1.549 55.662 54.000 0.189 0.000 0.836 42 D CB -0.341 40.660 40.800 0.336 0.000 0.951 42 D HN 0.342 nan 8.370 nan 0.000 0.449 43 D N -0.300 120.140 120.400 0.067 0.000 2.123 43 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 43 D C 1.890 178.211 176.300 0.036 0.000 0.992 43 D CA 0.599 54.616 54.000 0.028 0.000 0.833 43 D CB -0.340 40.486 40.800 0.043 0.000 0.954 43 D HN 0.157 nan 8.370 nan 0.000 0.455 44 F N 2.517 122.383 119.950 -0.140 0.000 2.113 44 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 44 F C 1.938 177.515 175.800 -0.372 0.000 1.103 44 F CA 0.921 58.801 58.000 -0.201 0.000 1.248 44 F CB -0.639 38.270 39.000 -0.151 0.000 0.999 44 F HN -0.176 nan 8.300 nan 0.000 0.475 45 N N 0.415 118.795 118.700 -0.533 0.000 2.007 45 N HA -0.268 4.472 4.740 -0.000 0.000 0.197 45 N C 1.993 176.522 175.510 -1.635 0.000 1.050 45 N CA 1.914 54.293 53.050 -1.118 0.000 0.856 45 N CB -1.351 36.606 38.487 -0.884 0.000 1.050 45 N HN 0.313 nan 8.380 nan 0.000 0.423 46 F N 1.438 120.639 119.950 -1.248 0.000 2.192 46 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 46 F C 2.296 177.752 175.800 -0.572 0.000 1.079 46 F CA 1.444 58.913 58.000 -0.885 0.000 1.303 46 F CB -0.577 38.092 39.000 -0.552 0.000 1.024 46 F HN 0.099 nan 8.300 nan 0.000 0.494 47 G N -0.472 108.139 108.800 -0.314 0.000 2.418 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 47 G C 1.834 176.541 174.900 -0.321 0.000 1.158 47 G CA 0.571 45.556 45.100 -0.191 0.000 0.771 47 G HN 0.268 nan 8.290 nan 0.000 0.545 48 R N -0.764 119.398 120.500 -0.563 0.000 2.115 48 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 48 R C 2.351 178.370 176.300 -0.468 0.000 1.100 48 R CA 0.824 56.586 56.100 -0.563 0.000 0.980 48 R CB -0.386 29.448 30.300 -0.776 0.000 0.875 48 R HN 0.324 nan 8.270 nan 0.000 0.445 49 F N 1.171 120.799 119.950 -0.537 0.000 2.069 49 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 49 F C 2.201 177.709 175.800 -0.486 0.000 1.113 49 F CA 1.012 58.665 58.000 -0.578 0.000 1.214 49 F CB -0.987 37.532 39.000 -0.801 0.000 0.978 49 F HN -0.068 nan 8.300 nan 0.000 0.474 50 L N -0.750 120.318 121.223 -0.259 0.000 2.201 50 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 50 L C 0.619 177.389 176.870 -0.166 0.000 1.105 50 L CA 0.620 55.343 54.840 -0.196 0.000 0.775 50 L CB -0.631 41.347 42.059 -0.134 0.000 0.913 50 L HN 0.007 nan 8.230 nan 0.000 0.440 51 D N 0.595 120.879 120.400 -0.192 0.000 2.358 51 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 51 D C -1.635 174.554 176.300 -0.186 0.000 1.223 51 D CA -1.779 52.123 54.000 -0.163 0.000 0.886 51 D CB 1.586 42.288 40.800 -0.164 0.000 1.120 51 D HN -0.096 nan 8.370 nan 0.000 0.482 52 P HA -0.083 nan 4.420 nan 0.000 0.218 52 P C 0.796 178.030 177.300 -0.109 0.000 1.149 52 P CA 0.745 63.781 63.100 -0.107 0.000 0.817 52 P CB 0.359 32.021 31.700 -0.062 0.000 0.785 53 N N -0.605 118.030 118.700 -0.109 0.000 2.300 53 N HA -0.000 4.740 4.740 -0.000 0.000 0.179 53 N C 0.729 176.152 175.510 -0.145 0.000 1.016 53 N CA 0.583 53.576 53.050 -0.095 0.000 0.876 53 N CB -0.239 38.208 38.487 -0.067 0.000 0.979 53 N HN 0.216 nan 8.380 nan 0.000 0.432 54 I N 2.097 122.542 120.570 -0.208 0.000 2.363 54 I HA 0.036 4.206 4.170 -0.000 0.000 0.292 54 I C 0.373 176.215 176.117 -0.458 0.000 1.075 54 I CA -0.102 61.036 61.300 -0.270 0.000 1.333 54 I CB 0.498 38.337 38.000 -0.270 0.000 1.415 54 I HN -0.250 nan 8.210 nan 0.000 0.502 55 K N 7.789 127.918 120.400 -0.451 0.000 2.686 55 K HA 0.183 4.503 4.320 -0.000 0.000 0.244 55 K C -0.252 175.754 176.600 -0.990 0.000 1.262 55 K CA 0.288 56.089 56.287 -0.810 0.000 1.199 55 K CB -0.129 32.186 32.500 -0.310 0.000 1.428 55 K HN 0.552 nan 8.250 nan 0.000 0.247 56 M N 1.803 120.770 119.600 -1.055 0.000 2.165 56 M HA 0.300 4.780 4.480 -0.000 0.000 0.283 56 M C -1.749 174.203 176.300 -0.580 0.000 0.978 56 M CA -0.547 54.439 55.300 -0.524 0.000 0.948 56 M CB 1.308 33.746 32.600 -0.270 0.000 1.599 56 M HN 0.239 nan 8.290 nan 0.000 0.450 57 W N 2.733 123.824 121.300 -0.349 0.000 2.804 57 W HA 0.857 5.517 4.660 -0.000 0.000 0.352 57 W C -0.773 175.131 176.519 -1.025 0.000 1.153 57 W CA -1.140 55.845 57.345 -0.599 0.000 1.119 57 W CB 1.976 31.042 29.460 -0.656 0.000 1.448 57 W HN 0.725 nan 8.180 nan 0.000 0.600 58 A N 0.620 123.077 122.820 -0.604 0.000 2.456 58 A HA 0.712 5.032 4.320 -0.000 0.000 0.288 58 A C -1.307 176.166 177.584 -0.185 0.000 1.042 58 A CA -0.469 51.129 52.037 -0.731 0.000 0.738 58 A CB 0.870 18.777 19.000 -1.821 0.000 1.266 58 A HN 0.662 nan 8.150 nan 0.000 0.407 59 A N 1.261 124.053 122.820 -0.047 0.000 2.330 59 A HA 0.900 5.220 4.320 -0.000 0.000 0.329 59 A C -0.738 176.738 177.584 -0.181 0.000 1.135 59 A CA -0.646 51.234 52.037 -0.261 0.000 0.817 59 A CB 1.448 20.004 19.000 -0.740 0.000 1.269 59 A HN 1.504 nan 8.150 nan 0.000 0.469 60 V N 0.084 119.866 119.914 -0.221 0.000 2.789 60 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 60 V C 0.030 176.024 176.094 -0.167 0.000 1.073 60 V CA -0.218 62.027 62.300 -0.090 0.000 0.921 60 V CB 1.990 33.840 31.823 0.046 0.000 1.009 60 V HN 1.320 nan 8.190 nan 0.000 0.426 61 A N 4.514 127.263 122.820 -0.119 0.000 2.280 61 A HA 0.720 5.040 4.320 -0.000 0.000 0.320 61 A C -0.404 177.138 177.584 -0.071 0.000 1.366 61 A CA -0.430 51.532 52.037 -0.125 0.000 0.938 61 A CB 0.581 19.503 19.000 -0.130 0.000 1.157 61 A HN 1.194 nan 8.150 nan 0.000 0.536 62 V N 0.684 120.561 119.914 -0.062 0.000 2.617 62 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 62 V C 0.119 176.194 176.094 -0.033 0.000 1.048 62 V CA -0.836 61.446 62.300 -0.030 0.000 0.964 62 V CB 1.261 33.075 31.823 -0.014 0.000 1.004 62 V HN 0.784 nan 8.190 nan 0.000 0.466 63 E N 2.539 122.725 120.200 -0.022 0.000 1.881 63 E HA 0.114 4.464 4.350 -0.000 0.000 0.264 63 E C 0.368 176.958 176.600 -0.016 0.000 1.243 63 E CA 0.070 56.456 56.400 -0.022 0.000 0.965 63 E CB 0.436 30.126 29.700 -0.017 0.000 1.055 63 E HN 0.812 nan 8.360 nan 0.000 0.412 64 S N 2.795 118.483 115.700 -0.020 0.000 2.575 64 S HA -0.102 4.368 4.470 -0.000 0.000 0.295 64 S C 0.720 175.315 174.600 -0.009 0.000 1.267 64 S CA 0.852 59.044 58.200 -0.013 0.000 1.074 64 S CB 0.219 63.410 63.200 -0.016 0.000 0.829 64 S HN 0.662 nan 8.310 nan 0.000 0.497 65 S N 2.859 118.557 115.700 -0.004 0.000 3.695 65 S HA -0.138 4.332 4.470 -0.000 0.000 0.310 65 S C 0.436 175.035 174.600 -0.002 0.000 1.166 65 S CA 0.896 59.094 58.200 -0.002 0.000 0.882 65 S CB -1.667 61.532 63.200 -0.003 0.000 0.949 65 S HN 0.973 nan 8.310 nan 0.000 0.540 66 S N -0.787 114.913 115.700 -0.001 0.000 2.631 66 S HA 0.242 4.712 4.470 -0.000 0.000 0.248 66 S C 0.439 175.041 174.600 0.003 0.000 0.949 66 S CA 0.278 58.478 58.200 -0.000 0.000 1.470 66 S CB 0.236 63.433 63.200 -0.005 0.000 1.248 66 S HN 0.645 nan 8.310 nan 0.000 0.662 67 E N 1.220 121.423 120.200 0.005 0.000 3.948 67 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 67 E C 0.186 176.795 176.600 0.014 0.000 1.198 67 E CA 1.878 58.285 56.400 0.011 0.000 2.232 67 E CB -1.346 28.363 29.700 0.014 0.000 1.824 67 E HN 0.639 nan 8.360 nan 0.000 0.346 68 K N 2.934 123.343 120.400 0.015 0.000 2.544 68 K HA 0.070 4.390 4.320 -0.000 0.000 0.274 68 K C 0.092 176.703 176.600 0.019 0.000 0.962 68 K CA 0.882 57.181 56.287 0.021 0.000 0.946 68 K CB 0.068 32.580 32.500 0.019 0.000 0.905 68 K HN 0.290 nan 8.250 nan 0.000 0.521 69 I N 2.303 122.892 120.570 0.032 0.000 2.428 69 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 69 I C 0.979 177.107 176.117 0.018 0.000 0.985 69 I CA -0.717 60.603 61.300 0.033 0.000 1.260 69 I CB 1.162 39.207 38.000 0.075 0.000 1.389 69 I HN 0.808 nan 8.210 nan 0.000 0.484 70 I N 0.629 121.195 120.570 -0.007 0.000 4.864 70 I HA 0.485 4.655 4.170 -0.000 0.000 0.337 70 I C 0.534 176.612 176.117 -0.064 0.000 1.283 70 I CA -0.174 61.106 61.300 -0.033 0.000 1.350 70 I CB 0.906 38.873 38.000 -0.055 0.000 1.412 70 I HN 0.516 nan 8.210 nan 0.000 0.487 71 G N 2.348 111.114 108.800 -0.057 0.000 2.612 71 G HA2 0.709 4.669 3.960 -0.000 0.000 0.298 71 G HA3 0.709 4.669 3.960 -0.000 0.000 0.298 71 G C -1.433 173.442 174.900 -0.042 0.000 1.336 71 G CA -0.659 44.391 45.100 -0.084 0.000 0.953 71 G HN 0.151 nan 8.290 nan 0.000 0.482 72 M N 1.926 121.501 119.600 -0.042 0.000 2.324 72 M HA 0.754 5.234 4.480 -0.000 0.000 0.288 72 M C -2.285 173.992 176.300 -0.038 0.000 1.097 72 M CA -0.928 54.366 55.300 -0.010 0.000 0.928 72 M CB 2.277 34.841 32.600 -0.059 0.000 1.648 72 M HN 0.503 nan 8.290 nan 0.000 0.460 73 I N 4.598 125.170 120.570 0.004 0.000 2.534 73 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 73 I C -1.695 174.523 176.117 0.167 0.000 1.094 73 I CA -0.405 60.906 61.300 0.019 0.000 1.055 73 I CB 1.871 39.823 38.000 -0.080 0.000 1.225 73 I HN 0.872 nan 8.210 nan 0.000 0.435 74 N N 7.977 126.782 118.700 0.174 0.000 2.400 74 N HA 0.716 5.456 4.740 -0.000 0.000 0.288 74 N C -1.351 174.365 175.510 0.343 0.000 1.024 74 N CA -0.529 52.612 53.050 0.152 0.000 0.894 74 N CB 1.471 40.107 38.487 0.249 0.000 1.173 74 N HN 0.379 nan 8.380 nan 0.000 0.487 75 F N -0.198 119.859 119.950 0.179 0.000 2.664 75 F HA 0.812 5.339 4.527 -0.000 0.000 0.317 75 F C -1.341 174.755 175.800 0.493 0.000 1.108 75 F CA -1.397 56.714 58.000 0.185 0.000 0.957 75 F CB 1.228 40.265 39.000 0.061 0.000 1.365 75 F HN 0.360 nan 8.300 nan 0.000 0.475 76 F N -0.621 119.633 119.950 0.506 0.000 2.713 76 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 76 F C -1.836 174.256 175.800 0.485 0.000 1.141 76 F CA -1.329 56.910 58.000 0.400 0.000 0.939 76 F CB 1.475 40.578 39.000 0.171 0.000 1.325 76 F HN 0.697 nan 8.300 nan 0.000 0.453 77 N N 0.640 119.726 118.700 0.642 0.000 2.473 77 N HA 0.508 5.248 4.740 -0.000 0.000 0.291 77 N C -1.367 174.423 175.510 0.467 0.000 1.083 77 N CA -0.334 52.997 53.050 0.468 0.000 0.951 77 N CB 0.805 39.585 38.487 0.489 0.000 1.164 77 N HN 0.884 nan 8.380 nan 0.000 0.480 78 H N 1.311 120.580 119.070 0.332 0.000 3.046 78 H HA 0.289 4.845 4.556 -0.000 0.000 0.361 78 H C -0.916 174.529 175.328 0.195 0.000 1.235 78 H CA -1.018 55.194 56.048 0.272 0.000 1.146 78 H CB 0.765 30.728 29.762 0.335 0.000 1.859 78 H HN 0.459 nan 8.280 nan 0.000 0.548 79 M N 1.401 121.213 119.600 0.354 0.000 2.202 79 M HA 0.428 4.908 4.480 -0.000 0.000 0.316 79 M C -0.092 176.374 176.300 0.276 0.000 1.138 79 M CA -0.212 55.233 55.300 0.243 0.000 1.151 79 M CB 1.193 33.892 32.600 0.165 0.000 1.422 79 M HN 0.615 nan 8.290 nan 0.000 0.471 80 T N -0.935 113.718 114.554 0.166 0.000 2.900 80 T HA 0.385 4.735 4.350 -0.000 0.000 0.303 80 T C 0.686 175.455 174.700 0.116 0.000 1.142 80 T CA -0.166 62.012 62.100 0.129 0.000 1.007 80 T CB 1.632 70.553 68.868 0.088 0.000 1.156 80 T HN 0.901 nan 8.240 nan 0.000 0.490 81 T N -0.203 114.442 114.554 0.152 0.000 3.088 81 T HA 0.057 4.407 4.350 -0.000 0.000 0.259 81 T C 1.010 175.861 174.700 0.251 0.000 1.122 81 T CA 0.228 62.433 62.100 0.176 0.000 1.095 81 T CB -0.200 68.793 68.868 0.208 0.000 0.930 81 T HN 0.633 nan 8.240 nan 0.000 0.508 82 W N 2.066 123.326 121.300 -0.067 0.000 3.256 82 W HA 0.538 5.198 4.660 -0.000 0.000 0.269 82 W C 0.108 176.570 176.519 -0.095 0.000 1.310 82 W CA -0.884 56.416 57.345 -0.075 0.000 1.673 82 W CB -0.319 29.113 29.460 -0.047 0.000 1.115 82 W HN 0.313 nan 8.180 nan 0.000 0.686 83 D N -3.070 117.369 120.400 0.065 0.000 2.706 83 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 83 D C 0.269 176.537 176.300 -0.053 0.000 1.233 83 D CA -0.799 53.199 54.000 -0.005 0.000 0.768 83 D CB 0.217 41.085 40.800 0.113 0.000 1.490 83 D HN -0.241 nan 8.370 nan 0.000 0.458 84 F N 1.175 121.168 119.950 0.071 0.000 2.069 84 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 84 F C 1.470 177.310 175.800 0.066 0.000 1.113 84 F CA 0.883 58.920 58.000 0.061 0.000 1.214 84 F CB -0.181 38.846 39.000 0.045 0.000 0.978 84 F HN 0.019 nan 8.300 nan 0.000 0.474 85 K N 0.830 121.387 120.400 0.262 0.000 2.276 85 K HA 0.052 4.372 4.320 -0.000 0.000 0.259 85 K C -0.404 176.277 176.600 0.135 0.000 1.001 85 K CA -0.474 55.915 56.287 0.171 0.000 0.927 85 K CB 0.307 32.889 32.500 0.137 0.000 0.969 85 K HN -0.075 nan 8.250 nan 0.000 0.490 86 D N 0.517 120.991 120.400 0.122 0.000 2.469 86 D HA 0.247 4.887 4.640 -0.000 0.000 0.278 86 D C -0.331 176.012 176.300 0.071 0.000 1.231 86 D CA -0.172 53.892 54.000 0.107 0.000 1.075 86 D CB 0.665 41.544 40.800 0.132 0.000 1.121 86 D HN 0.440 nan 8.370 nan 0.000 0.571 87 K N -1.016 119.391 120.400 0.012 0.000 2.533 87 K HA 0.635 4.955 4.320 -0.000 0.000 0.272 87 K C -1.298 175.279 176.600 -0.040 0.000 0.985 87 K CA -0.788 55.492 56.287 -0.011 0.000 0.876 87 K CB 1.393 33.873 32.500 -0.032 0.000 1.452 87 K HN 0.257 nan 8.250 nan 0.000 0.439 88 I N 1.644 122.253 120.570 0.066 0.000 2.493 88 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 88 I C -1.435 174.719 176.117 0.061 0.000 0.998 88 I CA -1.116 60.244 61.300 0.099 0.000 1.137 88 I CB 1.643 39.736 38.000 0.155 0.000 1.310 88 I HN 0.644 nan 8.210 nan 0.000 0.445 89 Y N 6.982 127.107 120.300 -0.291 0.000 2.331 89 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 89 Y C -0.527 175.143 175.900 -0.383 0.000 0.960 89 Y CA -0.775 56.975 58.100 -0.583 0.000 1.130 89 Y CB 1.111 39.139 38.460 -0.721 0.000 1.164 89 Y HN 0.350 nan 8.280 nan 0.000 0.458 90 I N 6.894 127.028 120.570 -0.727 0.000 2.347 90 I HA 0.023 4.193 4.170 -0.000 0.000 0.294 90 I C 1.087 176.751 176.117 -0.755 0.000 1.090 90 I CA 0.115 61.126 61.300 -0.482 0.000 1.314 90 I CB 0.480 38.217 38.000 -0.437 0.000 1.423 90 I HN 0.748 nan 8.210 nan 0.000 0.503 91 N N 4.732 123.237 118.700 -0.324 0.000 2.333 91 N HA -0.020 4.720 4.740 -0.000 0.000 0.178 91 N C -0.181 175.413 175.510 0.140 0.000 1.018 91 N CA 0.929 53.964 53.050 -0.024 0.000 0.882 91 N CB 0.529 39.327 38.487 0.517 0.000 0.984 91 N HN 0.561 nan 8.380 nan 0.000 0.434 92 D N 0.159 120.624 120.400 0.108 0.000 2.756 92 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 92 D C -1.307 174.941 176.300 -0.086 0.000 1.186 92 D CA -0.447 53.580 54.000 0.044 0.000 0.845 92 D CB 2.421 43.220 40.800 -0.002 0.000 1.610 92 D HN -0.063 nan 8.370 nan 0.000 0.465 93 L N 2.064 123.218 121.223 -0.115 0.000 2.505 93 L HA 0.560 4.900 4.340 -0.000 0.000 0.266 93 L C -2.313 174.558 176.870 0.002 0.000 0.954 93 L CA -0.600 54.187 54.840 -0.089 0.000 0.852 93 L CB 1.785 43.785 42.059 -0.098 0.000 1.282 93 L HN 0.486 nan 8.230 nan 0.000 0.403 94 Y N 4.601 124.787 120.300 -0.190 0.000 2.348 94 Y HA 0.687 5.237 4.550 -0.000 0.000 0.321 94 Y C -1.644 174.182 175.900 -0.124 0.000 1.163 94 Y CA -0.677 57.341 58.100 -0.136 0.000 1.070 94 Y CB 1.628 40.015 38.460 -0.121 0.000 1.250 94 Y HN 0.449 nan 8.280 nan 0.000 0.425 95 V N 3.606 123.072 119.914 -0.746 0.000 2.994 95 V HA 0.438 4.558 4.120 -0.000 0.000 0.318 95 V C -0.754 174.870 176.094 -0.783 0.000 1.085 95 V CA -1.069 60.905 62.300 -0.543 0.000 0.998 95 V CB 1.925 33.538 31.823 -0.349 0.000 1.063 95 V HN 0.661 nan 8.190 nan 0.000 0.447 96 D N 1.657 121.826 120.400 -0.384 0.000 2.390 96 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 96 D C 0.439 176.604 176.300 -0.224 0.000 1.144 96 D CA -0.125 53.729 54.000 -0.244 0.000 0.880 96 D CB 0.687 41.436 40.800 -0.083 0.000 1.182 96 D HN 0.474 nan 8.370 nan 0.000 0.451 97 E N 2.918 123.018 120.200 -0.166 0.000 2.030 97 E HA -0.093 4.257 4.350 -0.000 0.000 0.267 97 E C 0.228 176.780 176.600 -0.080 0.000 1.172 97 E CA 0.349 56.678 56.400 -0.119 0.000 1.080 97 E CB -0.518 29.153 29.700 -0.049 0.000 1.080 97 E HN 0.638 nan 8.360 nan 0.000 0.446 98 N N 0.036 118.679 118.700 -0.095 0.000 2.509 98 N HA -0.178 4.562 4.740 -0.000 0.000 0.288 98 N C 0.834 176.298 175.510 -0.077 0.000 0.940 98 N CA 0.437 53.446 53.050 -0.068 0.000 1.566 98 N CB -0.697 37.761 38.487 -0.048 0.000 2.164 98 N HN 0.128 nan 8.380 nan 0.000 1.294 99 S N 0.597 116.244 115.700 -0.087 0.000 2.631 99 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 99 S C 1.647 176.176 174.600 -0.118 0.000 0.958 99 S CA 0.066 58.213 58.200 -0.088 0.000 0.920 99 S CB 0.452 63.606 63.200 -0.076 0.000 0.776 99 S HN 0.368 nan 8.310 nan 0.000 0.517 100 R N 1.819 122.229 120.500 -0.150 0.000 2.083 100 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 100 R C 1.973 178.182 176.300 -0.151 0.000 1.137 100 R CA 2.105 58.090 56.100 -0.192 0.000 0.951 100 R CB -0.501 29.660 30.300 -0.232 0.000 0.851 100 R HN 0.503 nan 8.270 nan 0.000 0.434 101 V N -1.576 118.267 119.914 -0.118 0.000 3.541 101 V HA 0.135 4.255 4.120 -0.000 0.000 0.267 101 V C 0.707 176.756 176.094 -0.075 0.000 1.213 101 V CA 0.733 62.977 62.300 -0.093 0.000 1.149 101 V CB -0.008 31.769 31.823 -0.076 0.000 0.822 101 V HN 0.035 nan 8.190 nan 0.000 0.462 102 K N 1.660 122.014 120.400 -0.076 0.000 2.911 102 K HA 0.390 4.710 4.320 -0.000 0.000 0.239 102 K C 1.417 177.979 176.600 -0.062 0.000 1.090 102 K CA 0.571 56.821 56.287 -0.061 0.000 1.225 102 K CB -0.104 32.362 32.500 -0.056 0.000 1.087 102 K HN 0.769 nan 8.250 nan 0.000 0.464 103 G N 0.395 109.155 108.800 -0.067 0.000 2.317 103 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.227 103 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.227 103 G C 1.252 176.101 174.900 -0.085 0.000 1.042 103 G CA 0.507 45.568 45.100 -0.065 0.000 0.623 103 G HN 0.423 nan 8.290 nan 0.000 0.509 104 A N 0.722 123.482 122.820 -0.100 0.000 1.873 104 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 104 A C 3.074 180.573 177.584 -0.142 0.000 1.269 104 A CA 3.529 55.493 52.037 -0.122 0.000 0.671 104 A CB -1.469 17.451 19.000 -0.133 0.000 0.842 104 A HN 1.931 nan 8.150 nan 0.000 0.460 105 G N -1.467 107.244 108.800 -0.148 0.000 2.469 105 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 105 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 105 G C 1.453 176.258 174.900 -0.160 0.000 1.136 105 G CA 1.465 46.471 45.100 -0.157 0.000 0.759 105 G HN 0.907 nan 8.290 nan 0.000 0.562 106 G N 0.190 108.917 108.800 -0.121 0.000 2.408 106 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 106 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 106 G C 1.736 176.556 174.900 -0.133 0.000 1.156 106 G CA 1.081 46.116 45.100 -0.109 0.000 0.793 106 G HN 0.452 nan 8.290 nan 0.000 0.535 107 K N 0.175 120.505 120.400 -0.117 0.000 2.057 107 K HA 0.134 4.454 4.320 -0.000 0.000 0.207 107 K C 2.430 178.947 176.600 -0.138 0.000 1.049 107 K CA 0.726 56.950 56.287 -0.105 0.000 0.931 107 K CB -0.383 32.061 32.500 -0.093 0.000 0.714 107 K HN 0.319 nan 8.250 nan 0.000 0.440 108 L N 0.066 121.176 121.223 -0.189 0.000 2.005 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 108 L C 2.203 178.886 176.870 -0.310 0.000 1.072 108 L CA 1.208 55.907 54.840 -0.236 0.000 0.744 108 L CB -0.375 41.535 42.059 -0.248 0.000 0.895 108 L HN 0.163 nan 8.230 nan 0.000 0.433 109 I N -0.695 119.622 120.570 -0.421 0.000 2.423 109 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 109 I C 2.602 178.215 176.117 -0.840 0.000 1.151 109 I CA 0.858 61.739 61.300 -0.699 0.000 1.421 109 I CB -0.279 37.265 38.000 -0.760 0.000 1.079 109 I HN 0.418 nan 8.210 nan 0.000 0.431 110 Q N 0.188 119.714 119.800 -0.456 0.000 2.187 110 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 110 Q C 2.076 177.960 176.000 -0.194 0.000 0.957 110 Q CA 1.291 56.936 55.803 -0.264 0.000 0.857 110 Q CB -0.199 28.494 28.738 -0.076 0.000 0.929 110 Q HN 0.481 nan 8.270 nan 0.000 0.453 111 F N 0.589 120.331 119.950 -0.346 0.000 2.126 111 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 111 F C 1.988 177.527 175.800 -0.435 0.000 1.096 111 F CA 1.226 59.018 58.000 -0.347 0.000 1.255 111 F CB -0.114 38.661 39.000 -0.376 0.000 0.997 111 F HN -0.154 nan 8.300 nan 0.000 0.479 112 V N -0.520 119.119 119.914 -0.459 0.000 2.407 112 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 112 V C 2.123 177.979 176.094 -0.396 0.000 1.055 112 V CA 1.654 63.517 62.300 -0.729 0.000 1.049 112 V CB -1.114 30.157 31.823 -0.920 0.000 0.662 112 V HN 0.340 nan 8.190 nan 0.000 0.455 113 Y N 0.976 121.078 120.300 -0.329 0.000 2.133 113 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 113 Y C 2.575 178.335 175.900 -0.233 0.000 1.134 113 Y CA 0.894 58.864 58.100 -0.217 0.000 1.133 113 Y CB -1.034 37.346 38.460 -0.134 0.000 0.987 113 Y HN 0.340 nan 8.280 nan 0.000 0.502 114 D N -0.092 120.248 120.400 -0.100 0.000 2.178 114 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 114 D C 1.908 178.050 176.300 -0.265 0.000 0.980 114 D CA 1.102 54.997 54.000 -0.176 0.000 0.842 114 D CB -0.044 40.634 40.800 -0.204 0.000 0.948 114 D HN 0.390 nan 8.370 nan 0.000 0.472 115 E N 0.728 120.670 120.200 -0.430 0.000 2.076 115 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 115 E C 2.172 178.617 176.600 -0.260 0.000 0.979 115 E CA 0.516 56.667 56.400 -0.415 0.000 0.807 115 E CB -0.207 29.120 29.700 -0.621 0.000 0.761 115 E HN 0.178 nan 8.360 nan 0.000 0.454 116 A N 2.021 124.705 122.820 -0.227 0.000 1.940 116 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 116 A C 1.785 179.323 177.584 -0.077 0.000 1.176 116 A CA 1.806 53.769 52.037 -0.124 0.000 0.631 116 A CB -0.344 18.620 19.000 -0.059 0.000 0.814 116 A HN 0.095 nan 8.150 nan 0.000 0.446 117 D N -0.051 120.299 120.400 -0.083 0.000 2.084 117 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 117 D C 1.904 178.172 176.300 -0.052 0.000 0.985 117 D CA 1.443 55.407 54.000 -0.059 0.000 0.826 117 D CB -0.367 40.396 40.800 -0.062 0.000 0.978 117 D HN 0.486 nan 8.370 nan 0.000 0.456 118 K N 0.503 120.858 120.400 -0.074 0.000 2.074 118 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 118 K C 2.257 178.838 176.600 -0.033 0.000 1.048 118 K CA 0.686 56.940 56.287 -0.055 0.000 0.926 118 K CB -0.275 32.181 32.500 -0.073 0.000 0.713 118 K HN 0.157 nan 8.250 nan 0.000 0.444 119 L N 0.028 121.224 121.223 -0.044 0.000 2.456 119 L HA -0.042 4.298 4.340 -0.000 0.000 0.224 119 L C 1.275 178.161 176.870 0.027 0.000 1.148 119 L CA 0.699 55.537 54.840 -0.004 0.000 0.825 119 L CB -0.506 41.537 42.059 -0.026 0.000 0.937 119 L HN 0.509 nan 8.230 nan 0.000 0.450 120 G N -0.219 108.587 108.800 0.011 0.000 2.153 120 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 120 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 120 G C 0.485 175.410 174.900 0.041 0.000 0.994 120 G CA 0.525 45.640 45.100 0.025 0.000 0.698 120 G HN 0.298 nan 8.290 nan 0.000 0.521 121 T N 0.939 115.516 114.554 0.039 0.000 3.305 121 T HA 0.587 4.937 4.350 -0.000 0.000 0.348 121 T C -0.642 174.080 174.700 0.037 0.000 1.394 121 T CA -0.521 61.614 62.100 0.058 0.000 1.549 121 T CB 1.284 70.209 68.868 0.095 0.000 0.962 121 T HN 0.080 nan 8.240 nan 0.000 0.609 122 P HA 0.047 nan 4.420 nan 0.000 0.220 122 P C 0.812 178.122 177.300 0.015 0.000 1.152 122 P CA 0.247 63.349 63.100 0.002 0.000 0.812 122 P CB 0.203 31.895 31.700 -0.014 0.000 0.792 123 S N 0.790 116.513 115.700 0.038 0.000 2.898 123 S HA 0.153 4.623 4.470 -0.000 0.000 0.324 123 S C 0.240 174.910 174.600 0.118 0.000 1.171 123 S CA -0.380 57.853 58.200 0.054 0.000 1.288 123 S CB -1.323 61.905 63.200 0.047 0.000 1.490 123 S HN -0.169 nan 8.310 nan 0.000 0.570 124 V N 6.431 126.435 119.914 0.149 0.000 2.743 124 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 124 V C -0.233 176.080 176.094 0.365 0.000 1.057 124 V CA -0.517 61.938 62.300 0.257 0.000 1.006 124 V CB 1.055 33.089 31.823 0.352 0.000 1.024 124 V HN 0.806 nan 8.190 nan 0.000 0.473 125 Y N 1.932 122.351 120.300 0.198 0.000 2.677 125 Y HA 0.747 5.297 4.550 -0.000 0.000 0.334 125 Y C -1.264 174.796 175.900 0.267 0.000 1.196 125 Y CA -1.554 56.622 58.100 0.127 0.000 1.059 125 Y CB 0.908 39.367 38.460 -0.000 0.000 1.315 125 Y HN 0.754 nan 8.280 nan 0.000 0.455 126 W N 0.708 121.905 121.300 -0.172 0.000 2.822 126 W HA 0.745 5.405 4.660 -0.000 0.000 0.438 126 W C -1.767 174.751 176.519 -0.002 0.000 1.022 126 W CA -1.049 56.090 57.345 -0.344 0.000 1.242 126 W CB 0.429 29.605 29.460 -0.474 0.000 1.445 126 W HN 1.346 nan 8.180 nan 0.000 0.621 127 C N -0.043 119.392 119.300 0.225 0.000 3.176 127 C HA 0.906 5.366 4.460 -0.000 0.000 0.343 127 C C -0.448 174.783 174.990 0.402 0.000 1.332 127 C CA 0.058 59.193 59.018 0.195 0.000 1.200 127 C CB 1.097 28.963 27.740 0.211 0.000 1.440 127 C HN 1.439 nan 8.230 nan 0.000 0.458 128 T N -2.468 112.308 114.554 0.371 0.000 2.671 128 T HA 0.528 4.878 4.350 -0.000 0.000 0.300 128 T C -1.565 173.311 174.700 0.293 0.000 1.238 128 T CA -0.431 61.932 62.100 0.438 0.000 1.020 128 T CB 1.085 70.282 68.868 0.547 0.000 1.503 128 T HN 0.903 nan 8.240 nan 0.000 0.497 129 D N 1.499 122.052 120.400 0.254 0.000 2.389 129 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 129 D C 1.539 177.871 176.300 0.054 0.000 1.128 129 D CA 0.092 54.166 54.000 0.123 0.000 0.884 129 D CB 1.447 42.275 40.800 0.045 0.000 1.194 129 D HN 0.836 nan 8.370 nan 0.000 0.441 130 E N 0.357 120.573 120.200 0.027 0.000 2.171 130 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 130 E C 1.344 177.869 176.600 -0.125 0.000 0.997 130 E CA 1.252 57.653 56.400 0.001 0.000 0.810 130 E CB -0.089 29.622 29.700 0.018 0.000 0.738 130 E HN 0.303 nan 8.360 nan 0.000 0.467 131 S N 0.259 115.847 115.700 -0.186 0.000 2.593 131 S HA -0.013 4.457 4.470 -0.000 0.000 0.217 131 S C 0.881 175.162 174.600 -0.533 0.000 0.966 131 S CA -0.209 57.752 58.200 -0.398 0.000 0.914 131 S CB -0.121 62.972 63.200 -0.178 0.000 0.776 131 S HN 0.097 nan 8.310 nan 0.000 0.523 132 N N 1.903 120.431 118.700 -0.286 0.000 2.895 132 N HA 0.186 4.925 4.740 -0.000 0.000 0.277 132 N C 0.333 175.752 175.510 -0.152 0.000 1.185 132 N CA 0.002 52.973 53.050 -0.132 0.000 1.106 132 N CB -0.300 38.217 38.487 0.051 0.000 1.422 132 N HN 0.521 nan 8.380 nan 0.000 0.521 133 H N 0.386 119.471 119.070 0.025 0.000 2.333 133 H HA -0.009 4.547 4.556 -0.000 0.000 0.302 133 H C 1.763 177.067 175.328 -0.040 0.000 1.075 133 H CA 1.046 57.096 56.048 0.003 0.000 1.348 133 H CB 0.353 30.120 29.762 0.008 0.000 1.393 133 H HN 0.245 nan 8.280 nan 0.000 0.509 134 R N 1.298 121.834 120.500 0.060 0.000 2.113 134 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 134 R C 2.328 178.547 176.300 -0.134 0.000 1.142 134 R CA 1.613 57.697 56.100 -0.027 0.000 0.953 134 R CB -0.821 29.457 30.300 -0.037 0.000 0.860 134 R HN 0.394 nan 8.270 nan 0.000 0.438 135 A N -0.289 122.398 122.820 -0.222 0.000 1.930 135 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 135 A C 1.982 179.102 177.584 -0.772 0.000 1.175 135 A CA 1.409 53.123 52.037 -0.539 0.000 0.627 135 A CB -0.369 18.300 19.000 -0.552 0.000 0.815 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 Q N -0.505 119.097 119.800 -0.330 0.000 2.369 136 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 136 Q C 1.734 177.751 176.000 0.028 0.000 0.963 136 Q CA 0.519 56.291 55.803 -0.052 0.000 0.894 136 Q CB -0.234 28.582 28.738 0.129 0.000 0.965 136 Q HN 0.670 nan 8.270 nan 0.000 0.475 137 L N -0.038 121.168 121.223 -0.028 0.000 2.141 137 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 137 L C 2.102 178.989 176.870 0.028 0.000 1.094 137 L CA 0.580 55.427 54.840 0.011 0.000 0.763 137 L CB -0.184 41.868 42.059 -0.012 0.000 0.908 137 L HN 0.296 nan 8.230 nan 0.000 0.437 138 L N -1.955 119.260 121.223 -0.013 0.000 2.221 138 L HA -0.066 4.274 4.340 -0.000 0.000 0.202 138 L C 2.322 179.358 176.870 0.277 0.000 1.074 138 L CA 1.302 56.183 54.840 0.068 0.000 0.795 138 L CB -0.628 41.426 42.059 -0.007 0.000 0.960 138 L HN 0.105 nan 8.230 nan 0.000 0.458 139 Y N -0.886 119.529 120.300 0.191 0.000 2.165 139 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 139 Y C 2.468 178.536 175.900 0.281 0.000 1.155 139 Y CA 0.937 59.246 58.100 0.349 0.000 1.164 139 Y CB -0.249 38.463 38.460 0.420 0.000 0.978 139 Y HN 0.058 nan 8.280 nan 0.000 0.513 140 V N 0.385 120.511 119.914 0.353 0.000 2.490 140 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 140 V C 1.923 178.147 176.094 0.216 0.000 1.061 140 V CA 1.680 64.125 62.300 0.241 0.000 1.064 140 V CB -0.502 31.425 31.823 0.173 0.000 0.670 140 V HN 0.408 nan 8.190 nan 0.000 0.461 141 K N 0.669 121.195 120.400 0.209 0.000 1.975 141 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 141 K C 2.132 178.857 176.600 0.209 0.000 1.041 141 K CA 1.685 58.074 56.287 0.170 0.000 0.942 141 K CB -0.684 31.896 32.500 0.133 0.000 0.729 141 K HN 0.486 nan 8.250 nan 0.000 0.439 142 V N -1.272 118.801 119.914 0.265 0.000 2.759 142 V HA 0.059 4.179 4.120 -0.000 0.000 0.256 142 V C 0.870 177.239 176.094 0.458 0.000 1.080 142 V CA 1.218 63.719 62.300 0.335 0.000 1.101 142 V CB -0.695 31.297 31.823 0.282 0.000 0.698 142 V HN 0.340 nan 8.190 nan 0.000 0.477 143 G N -0.680 108.374 108.800 0.425 0.000 2.827 143 G HA2 0.643 4.603 3.960 -0.000 0.000 0.296 143 G HA3 0.643 4.603 3.960 -0.000 0.000 0.296 143 G C -1.683 173.344 174.900 0.212 0.000 1.362 143 G CA -0.423 44.862 45.100 0.309 0.000 0.809 143 G HN 0.689 nan 8.290 nan 0.000 0.522 144 Y N -0.705 119.576 120.300 -0.031 0.000 2.512 144 Y HA 0.777 5.327 4.550 -0.000 0.000 0.348 144 Y C -0.176 175.667 175.900 -0.095 0.000 0.990 144 Y CA -1.519 56.564 58.100 -0.029 0.000 1.033 144 Y CB 1.820 40.271 38.460 -0.015 0.000 1.259 144 Y HN 0.551 nan 8.280 nan 0.000 0.461 145 K N 2.792 123.244 120.400 0.085 0.000 2.368 145 K HA 0.637 4.957 4.320 -0.000 0.000 0.282 145 K C -0.563 176.072 176.600 0.059 0.000 1.035 145 K CA -0.096 56.186 56.287 -0.008 0.000 0.973 145 K CB 0.450 32.994 32.500 0.074 0.000 0.957 145 K HN 0.958 nan 8.250 nan 0.000 0.474 146 A N 5.259 128.025 122.820 -0.091 0.000 2.310 146 A HA 0.351 4.671 4.320 -0.000 0.000 0.299 146 A C -1.919 175.686 177.584 0.034 0.000 1.147 146 A CA -1.453 50.585 52.037 0.002 0.000 0.818 146 A CB 0.371 19.302 19.000 -0.115 0.000 1.096 146 A HN 0.736 nan 8.150 nan 0.000 0.495 147 P HA 0.116 nan 4.420 nan 0.000 0.249 147 P C -0.727 176.597 177.300 0.039 0.000 1.686 147 P CA 0.283 63.416 63.100 0.055 0.000 0.873 147 P CB -0.148 31.591 31.700 0.064 0.000 1.828 148 K N 0.979 121.391 120.400 0.021 0.000 2.221 148 K HA 0.477 4.797 4.320 -0.000 0.000 0.258 148 K C 0.177 176.792 176.600 0.024 0.000 0.944 148 K CA -0.939 55.358 56.287 0.017 0.000 0.823 148 K CB 2.240 34.729 32.500 -0.018 0.000 1.113 148 K HN 0.179 nan 8.250 nan 0.000 0.431 149 I N 3.146 123.744 120.570 0.046 0.000 2.353 149 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 149 I C -0.122 176.011 176.117 0.027 0.000 0.992 149 I CA -1.043 60.271 61.300 0.024 0.000 1.268 149 I CB 1.229 39.266 38.000 0.061 0.000 1.387 149 I HN 0.287 nan 8.210 nan 0.000 0.478 150 L N 7.405 128.597 121.223 -0.052 0.000 2.282 150 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 150 L C -1.341 175.450 176.870 -0.133 0.000 1.033 150 L CA -0.097 54.731 54.840 -0.020 0.000 0.807 150 L CB 0.718 42.782 42.059 0.009 0.000 1.209 150 L HN 0.368 nan 8.230 nan 0.000 0.423 151 Y N 4.180 124.494 120.300 0.023 0.000 2.409 151 Y HA 0.540 5.090 4.550 -0.000 0.000 0.339 151 Y C -0.218 175.699 175.900 0.029 0.000 1.033 151 Y CA -0.540 57.577 58.100 0.027 0.000 1.094 151 Y CB 1.805 40.277 38.460 0.019 0.000 1.210 151 Y HN 0.463 nan 8.280 nan 0.000 0.456 152 K N 1.861 122.373 120.400 0.187 0.000 2.400 152 K HA 0.491 4.811 4.320 -0.000 0.000 0.246 152 K C -0.849 175.845 176.600 0.157 0.000 0.995 152 K CA -1.328 55.043 56.287 0.141 0.000 0.840 152 K CB 2.432 34.999 32.500 0.112 0.000 1.293 152 K HN 0.551 nan 8.250 nan 0.000 0.445 153 R N 1.723 122.305 120.500 0.136 0.000 2.594 153 R HA 0.057 4.397 4.340 -0.000 0.000 0.272 153 R C -0.622 175.810 176.300 0.220 0.000 1.074 153 R CA -0.030 56.157 56.100 0.146 0.000 1.105 153 R CB 0.536 30.881 30.300 0.074 0.000 1.008 153 R HN 0.432 nan 8.270 nan 0.000 0.472 154 K N 1.963 122.477 120.400 0.190 0.000 2.416 154 K HA 0.075 4.395 4.320 -0.000 0.000 0.283 154 K C 0.700 177.404 176.600 0.173 0.000 1.037 154 K CA 0.996 57.375 56.287 0.154 0.000 0.995 154 K CB 0.694 33.259 32.500 0.108 0.000 0.938 154 K HN 0.944 nan 8.250 nan 0.000 0.475 155 G N 1.874 110.703 108.800 0.048 0.000 2.157 155 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 155 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 155 G C -0.619 174.031 174.900 -0.418 0.000 0.979 155 G CA -0.002 44.999 45.100 -0.166 0.000 0.650 155 G HN 0.575 nan 8.290 nan 0.000 0.529 156 Y N 0.000 120.320 120.300 0.033 0.000 2.660 156 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 156 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 156 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 156 Y HN 0.000 nan 8.280 nan 0.000 0.758