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 1j0r_1_B DATA FIRST_RESID 6 DATA SEQUENCE RSSTGFLVKQ RAFLKLYMIT MTEQERLYGL KLLEVLRSEF KEIGFKPNHT DATA SEQUENCE EVYRSLHELL DDGILKQIKV KKEGAKLQEV VLYQFKDYEA AKLYKKQLKV DATA SEQUENCE ELDRSKKLIE KALSDNF 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.290 176.300 -0.016 0.000 0.893 6 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 7 S N 0.637 116.325 115.700 -0.019 0.000 2.575 7 S HA 0.452 4.921 4.470 -0.001 0.000 0.278 7 S C -0.379 174.209 174.600 -0.021 0.000 1.139 7 S CA 0.014 58.205 58.200 -0.015 0.000 0.954 7 S CB 1.406 64.601 63.200 -0.009 0.000 1.054 7 S HN 0.329 nan 8.310 nan 0.000 0.483 8 S N 1.686 117.376 115.700 -0.017 0.000 2.855 8 S HA 0.273 4.742 4.470 -0.001 0.000 0.249 8 S C 0.349 174.942 174.600 -0.012 0.000 1.033 8 S CA -0.179 58.008 58.200 -0.021 0.000 1.038 8 S CB -0.169 63.016 63.200 -0.025 0.000 0.960 8 S HN 0.848 nan 8.310 nan 0.000 0.548 9 T N -1.460 113.093 114.554 -0.002 0.000 2.944 9 T HA 0.866 5.215 4.350 -0.001 0.000 0.284 9 T C 0.461 175.174 174.700 0.022 0.000 1.010 9 T CA -0.133 61.973 62.100 0.010 0.000 1.025 9 T CB 1.306 70.182 68.868 0.014 0.000 1.079 9 T HN 1.351 nan 8.240 nan 0.000 0.516 10 G N 0.169 108.995 108.800 0.045 0.000 2.359 10 G HA2 0.268 4.227 3.960 -0.001 0.000 0.303 10 G HA3 0.268 4.227 3.960 -0.001 0.000 0.303 10 G C -0.857 174.126 174.900 0.137 0.000 1.293 10 G CA -0.378 44.770 45.100 0.079 0.000 0.964 10 G HN 0.776 nan 8.290 nan 0.000 0.531 11 F N -0.023 119.921 119.950 -0.011 0.000 2.362 11 F HA 0.769 5.295 4.527 -0.001 0.000 0.178 11 F C 1.292 177.083 175.800 -0.015 0.000 0.735 11 F CA -0.238 57.755 58.000 -0.013 0.000 1.023 11 F CB -0.509 38.482 39.000 -0.014 0.000 2.259 11 F HN 0.452 nan 8.300 nan 0.000 0.720 12 L N 0.600 121.439 121.223 -0.641 0.000 2.416 12 L HA 0.380 4.719 4.340 -0.001 0.000 0.263 12 L C -0.330 176.433 176.870 -0.179 0.000 1.065 12 L CA -1.177 53.357 54.840 -0.510 0.000 0.798 12 L CB 1.116 42.743 42.059 -0.721 0.000 1.267 12 L HN 0.197 nan 8.230 nan 0.000 0.467 13 V N 1.416 121.249 119.914 -0.135 0.000 2.740 13 V HA 0.075 4.194 4.120 -0.001 0.000 0.303 13 V C 0.297 176.372 176.094 -0.032 0.000 1.054 13 V CA -0.256 62.020 62.300 -0.041 0.000 1.106 13 V CB 0.760 32.596 31.823 0.022 0.000 0.957 13 V HN 0.597 nan 8.190 nan 0.000 0.486 14 K N 4.036 124.450 120.400 0.023 0.000 2.168 14 K HA 0.168 4.487 4.320 -0.001 0.000 0.258 14 K C 0.941 177.567 176.600 0.042 0.000 1.010 14 K CA -0.169 56.135 56.287 0.029 0.000 0.929 14 K CB 0.818 33.355 32.500 0.063 0.000 0.998 14 K HN 0.834 nan 8.250 nan 0.000 0.479 15 Q N 1.777 121.580 119.800 0.005 0.000 2.124 15 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 15 Q C 1.567 177.671 176.000 0.173 0.000 0.977 15 Q CA 1.429 57.243 55.803 0.018 0.000 0.850 15 Q CB 0.265 29.003 28.738 0.001 0.000 0.901 15 Q HN 0.389 nan 8.270 nan 0.000 0.429 16 R N -0.121 120.472 120.500 0.155 0.000 2.081 16 R HA -0.093 4.246 4.340 -0.001 0.000 0.235 16 R C 2.195 178.627 176.300 0.220 0.000 1.131 16 R CA 1.205 57.409 56.100 0.173 0.000 0.960 16 R CB -0.747 29.634 30.300 0.135 0.000 0.856 16 R HN 0.356 nan 8.270 nan 0.000 0.436 17 A N 0.641 123.601 122.820 0.234 0.000 1.902 17 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 17 A C 2.056 179.832 177.584 0.319 0.000 1.181 17 A CA 1.065 53.281 52.037 0.298 0.000 0.623 17 A CB -0.669 18.450 19.000 0.197 0.000 0.818 17 A HN 0.306 nan 8.150 nan 0.000 0.443 18 F N 0.548 120.572 119.950 0.123 0.000 2.102 18 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 18 F C 1.937 177.896 175.800 0.266 0.000 1.105 18 F CA 1.872 59.956 58.000 0.140 0.000 1.239 18 F CB -0.169 38.848 39.000 0.028 0.000 0.991 18 F HN 0.140 nan 8.300 nan 0.000 0.474 19 L N -0.044 121.452 121.223 0.455 0.000 2.093 19 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 19 L C 2.378 179.391 176.870 0.238 0.000 1.085 19 L CA 1.321 56.375 54.840 0.357 0.000 0.755 19 L CB -0.693 41.543 42.059 0.295 0.000 0.904 19 L HN 0.049 nan 8.230 nan 0.000 0.435 20 K N -0.046 120.470 120.400 0.193 0.000 2.097 20 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 20 K C 2.035 178.717 176.600 0.136 0.000 1.049 20 K CA 1.209 57.554 56.287 0.097 0.000 0.933 20 K CB -0.285 32.233 32.500 0.030 0.000 0.717 20 K HN 0.084 nan 8.250 nan 0.000 0.442 21 L N 0.338 121.686 121.223 0.207 0.000 1.989 21 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 21 L C 1.987 178.870 176.870 0.021 0.000 1.071 21 L CA 1.790 56.699 54.840 0.114 0.000 0.749 21 L CB -0.682 41.353 42.059 -0.041 0.000 0.890 21 L HN 0.122 nan 8.230 nan 0.000 0.431 22 Y N -0.568 119.723 120.300 -0.016 0.000 2.165 22 Y HA -0.287 4.262 4.550 -0.002 0.000 0.286 22 Y C 2.541 178.447 175.900 0.010 0.000 1.155 22 Y CA 2.184 60.285 58.100 0.001 0.000 1.164 22 Y CB -0.428 38.062 38.460 0.050 0.000 0.978 22 Y HN 0.227 nan 8.280 nan 0.000 0.513 23 M N -1.024 118.667 119.600 0.153 0.000 2.159 23 M HA -0.221 4.259 4.480 -0.001 0.000 0.263 23 M C 2.001 178.299 176.300 -0.002 0.000 1.063 23 M CA 1.653 56.970 55.300 0.028 0.000 1.110 23 M CB -0.475 32.094 32.600 -0.052 0.000 1.374 23 M HN 0.259 nan 8.290 nan 0.000 0.411 24 I N -0.452 120.159 120.570 0.069 0.000 2.252 24 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 24 I C 2.325 178.575 176.117 0.222 0.000 1.102 24 I CA 1.217 62.636 61.300 0.198 0.000 1.385 24 I CB -0.477 37.682 38.000 0.266 0.000 1.064 24 I HN 0.271 nan 8.210 nan 0.000 0.414 25 T N 0.657 115.281 114.554 0.116 0.000 2.777 25 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 25 T C 1.926 176.662 174.700 0.059 0.000 1.040 25 T CA 1.315 63.463 62.100 0.080 0.000 1.141 25 T CB -0.133 68.719 68.868 -0.026 0.000 0.868 25 T HN 0.226 nan 8.240 nan 0.000 0.444 26 M N 0.727 120.352 119.600 0.040 0.000 2.159 26 M HA -0.104 4.375 4.480 -0.001 0.000 0.263 26 M C 2.546 178.804 176.300 -0.070 0.000 1.063 26 M CA 1.363 56.666 55.300 0.006 0.000 1.110 26 M CB -0.621 31.988 32.600 0.015 0.000 1.374 26 M HN 0.188 nan 8.290 nan 0.000 0.411 27 T N -0.055 114.415 114.554 -0.140 0.000 2.777 27 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 27 T C 1.573 176.141 174.700 -0.220 0.000 1.040 27 T CA 1.300 63.200 62.100 -0.333 0.000 1.141 27 T CB -0.261 68.165 68.868 -0.735 0.000 0.868 27 T HN 0.445 nan 8.240 nan 0.000 0.444 28 E N 1.008 121.223 120.200 0.024 0.000 2.130 28 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 28 E C 1.948 178.565 176.600 0.029 0.000 0.998 28 E CA 1.029 57.523 56.400 0.157 0.000 0.806 28 E CB -0.066 29.772 29.700 0.229 0.000 0.738 28 E HN 0.581 nan 8.360 nan 0.000 0.459 29 Q N -0.026 119.775 119.800 0.003 0.000 2.280 29 Q HA 0.018 4.357 4.340 -0.001 0.000 0.202 29 Q C -0.647 175.335 176.000 -0.031 0.000 0.903 29 Q CA 0.024 55.824 55.803 -0.005 0.000 0.948 29 Q CB 0.373 29.118 28.738 0.011 0.000 1.058 29 Q HN 0.222 nan 8.270 nan 0.000 0.493 30 E N 0.568 120.719 120.200 -0.082 0.000 2.440 30 E HA -0.256 4.093 4.350 -0.001 0.000 0.246 30 E C 0.170 176.700 176.600 -0.117 0.000 1.165 30 E CA 0.753 57.081 56.400 -0.121 0.000 0.726 30 E CB -1.095 28.568 29.700 -0.062 0.000 1.271 30 E HN 0.520 nan 8.360 nan 0.000 0.397 31 R N 0.205 120.635 120.500 -0.116 0.000 2.629 31 R HA 0.295 4.634 4.340 -0.001 0.000 0.408 31 R C 0.019 176.261 176.300 -0.097 0.000 1.057 31 R CA -0.512 55.575 56.100 -0.021 0.000 1.119 31 R CB 0.544 30.878 30.300 0.056 0.000 1.403 31 R HN 0.100 nan 8.270 nan 0.000 0.576 32 L N 2.576 123.614 121.223 -0.308 0.000 2.287 32 L HA 0.454 4.794 4.340 -0.001 0.000 0.280 32 L C -1.320 175.380 176.870 -0.284 0.000 1.055 32 L CA -0.736 53.981 54.840 -0.205 0.000 0.863 32 L CB 0.396 42.352 42.059 -0.171 0.000 1.245 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 Y N 1.324 121.678 120.300 0.090 0.000 2.468 33 Y HA 0.360 4.909 4.550 -0.001 0.000 0.342 33 Y C 1.238 177.231 175.900 0.155 0.000 1.021 33 Y CA -0.378 57.786 58.100 0.106 0.000 1.079 33 Y CB 2.007 40.488 38.460 0.036 0.000 1.226 33 Y HN 0.533 nan 8.280 nan 0.000 0.460 34 G N 1.403 110.422 108.800 0.364 0.000 2.421 34 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 34 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 34 G C 1.416 176.433 174.900 0.195 0.000 1.171 34 G CA 0.622 45.909 45.100 0.312 0.000 0.775 34 G HN 0.638 nan 8.290 nan 0.000 0.543 35 L N 0.026 121.345 121.223 0.160 0.000 1.932 35 L HA -0.094 4.245 4.340 -0.001 0.000 0.217 35 L C 2.989 179.904 176.870 0.077 0.000 1.077 35 L CA 1.472 56.372 54.840 0.099 0.000 0.765 35 L CB -0.313 41.779 42.059 0.056 0.000 0.888 35 L HN 0.101 nan 8.230 nan 0.000 0.433 36 K N -0.127 120.316 120.400 0.070 0.000 2.281 36 K HA -0.177 4.142 4.320 -0.001 0.000 0.203 36 K C 1.752 178.375 176.600 0.038 0.000 1.046 36 K CA 0.643 56.956 56.287 0.043 0.000 0.938 36 K CB -0.681 31.843 32.500 0.041 0.000 0.737 36 K HN 0.098 nan 8.250 nan 0.000 0.458 37 L N 1.468 122.729 121.223 0.064 0.000 2.071 37 L HA -0.301 4.039 4.340 -0.001 0.000 0.244 37 L C 2.197 179.063 176.870 -0.007 0.000 1.107 37 L CA 1.855 56.715 54.840 0.035 0.000 0.838 37 L CB -1.343 40.741 42.059 0.041 0.000 0.936 37 L HN 0.197 nan 8.230 nan 0.000 0.445 38 L N -0.575 120.630 121.223 -0.030 0.000 2.051 38 L HA -0.258 4.082 4.340 -0.001 0.000 0.214 38 L C 2.368 179.184 176.870 -0.090 0.000 1.076 38 L CA 2.187 56.973 54.840 -0.090 0.000 0.758 38 L CB -0.840 41.091 42.059 -0.213 0.000 0.890 38 L HN 0.511 nan 8.230 nan 0.000 0.433 39 E N -0.971 119.187 120.200 -0.069 0.000 2.072 39 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 39 E C 2.216 178.780 176.600 -0.060 0.000 0.985 39 E CA 1.469 57.833 56.400 -0.061 0.000 0.801 39 E CB -0.499 29.177 29.700 -0.040 0.000 0.750 39 E HN 0.378 nan 8.360 nan 0.000 0.452 40 V N 0.682 120.568 119.914 -0.047 0.000 2.343 40 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 40 V C 2.011 178.041 176.094 -0.107 0.000 1.051 40 V CA 1.173 63.438 62.300 -0.059 0.000 1.036 40 V CB -0.365 31.443 31.823 -0.025 0.000 0.654 40 V HN 0.224 nan 8.190 nan 0.000 0.451 41 L N -0.179 120.994 121.223 -0.083 0.000 1.994 41 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 41 L C 2.564 179.390 176.870 -0.074 0.000 1.071 41 L CA 1.833 56.624 54.840 -0.081 0.000 0.745 41 L CB -1.299 40.776 42.059 0.028 0.000 0.892 41 L HN 0.265 nan 8.230 nan 0.000 0.431 42 R N -1.320 119.140 120.500 -0.067 0.000 2.120 42 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 42 R C 2.480 178.734 176.300 -0.076 0.000 1.123 42 R CA 1.420 57.476 56.100 -0.074 0.000 0.975 42 R CB -0.436 29.806 30.300 -0.096 0.000 0.866 42 R HN 0.311 nan 8.270 nan 0.000 0.446 43 S N 0.669 116.307 115.700 -0.103 0.000 2.406 43 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 43 S C 1.835 176.337 174.600 -0.163 0.000 1.020 43 S CA 1.259 59.397 58.200 -0.102 0.000 0.965 43 S CB 0.046 63.193 63.200 -0.087 0.000 0.798 43 S HN 0.271 nan 8.310 nan 0.000 0.488 44 E N -0.245 119.768 120.200 -0.312 0.000 2.274 44 E HA 0.017 4.366 4.350 -0.001 0.000 0.194 44 E C 0.559 176.760 176.600 -0.665 0.000 0.996 44 E CA 1.077 57.141 56.400 -0.560 0.000 0.840 44 E CB -0.155 29.010 29.700 -0.891 0.000 0.772 44 E HN 0.658 nan 8.360 nan 0.000 0.491 45 F N -0.487 119.438 119.950 -0.040 0.000 2.688 45 F HA 0.232 4.759 4.527 -0.001 0.000 0.310 45 F C 1.214 177.023 175.800 0.015 0.000 1.098 45 F CA -0.193 57.823 58.000 0.027 0.000 1.228 45 F CB 0.357 39.404 39.000 0.078 0.000 1.042 45 F HN -0.028 nan 8.300 nan 0.000 0.557 46 K N 0.145 120.599 120.400 0.090 0.000 2.217 46 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 46 K C 1.652 178.292 176.600 0.067 0.000 1.051 46 K CA 1.387 57.710 56.287 0.061 0.000 0.952 46 K CB -0.302 32.205 32.500 0.012 0.000 0.736 46 K HN 0.068 nan 8.250 nan 0.000 0.453 47 E N 1.066 121.305 120.200 0.064 0.000 2.031 47 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 47 E C 1.652 178.302 176.600 0.084 0.000 0.994 47 E CA 1.195 57.630 56.400 0.058 0.000 0.800 47 E CB -0.212 29.515 29.700 0.046 0.000 0.752 47 E HN 0.295 nan 8.360 nan 0.000 0.447 48 I N -0.704 119.946 120.570 0.133 0.000 2.252 48 I HA 0.038 4.208 4.170 -0.001 0.000 0.245 48 I C 1.811 178.002 176.117 0.124 0.000 1.102 48 I CA 1.682 63.066 61.300 0.139 0.000 1.385 48 I CB -0.139 37.984 38.000 0.205 0.000 1.064 48 I HN 0.407 nan 8.210 nan 0.000 0.414 49 G N -1.028 107.864 108.800 0.153 0.000 2.198 49 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.156 49 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.156 49 G C 0.115 175.125 174.900 0.182 0.000 1.012 49 G CA -0.379 44.797 45.100 0.126 0.000 0.692 49 G HN 0.115 nan 8.290 nan 0.000 0.492 50 F N 2.319 122.293 119.950 0.040 0.000 2.404 50 F HA 0.729 5.255 4.527 -0.001 0.000 0.354 50 F C 0.108 175.931 175.800 0.038 0.000 1.122 50 F CA -1.873 56.112 58.000 -0.025 0.000 1.080 50 F CB 1.403 40.300 39.000 -0.172 0.000 1.131 50 F HN -0.027 nan 8.300 nan 0.000 0.471 51 K N 8.516 128.708 120.400 -0.347 0.000 2.419 51 K HA 0.423 4.743 4.320 -0.001 0.000 0.244 51 K C -2.660 173.551 176.600 -0.649 0.000 1.045 51 K CA -2.036 54.005 56.287 -0.410 0.000 1.004 51 K CB 0.695 33.114 32.500 -0.135 0.000 1.376 51 K HN 0.343 nan 8.250 nan 0.000 0.460 52 P HA -0.110 nan 4.420 nan 0.000 0.258 52 P C -0.708 176.468 177.300 -0.206 0.000 1.172 52 P CA 0.157 62.880 63.100 -0.629 0.000 0.762 52 P CB 0.320 31.794 31.700 -0.377 0.000 0.764 53 N N 1.960 120.634 118.700 -0.044 0.000 2.441 53 N HA -0.090 4.649 4.740 -0.001 0.000 0.251 53 N C 1.256 176.816 175.510 0.084 0.000 1.242 53 N CA 0.435 53.511 53.050 0.044 0.000 0.898 53 N CB 0.330 38.873 38.487 0.094 0.000 1.100 53 N HN 0.459 nan 8.380 nan 0.000 0.443 54 H N 0.263 119.348 119.070 0.024 0.000 2.326 54 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 54 H C 1.644 177.021 175.328 0.082 0.000 1.081 54 H CA 2.083 58.155 56.048 0.041 0.000 1.334 54 H CB 0.207 29.980 29.762 0.019 0.000 1.385 54 H HN 0.779 nan 8.280 nan 0.000 0.504 55 T N -2.054 112.651 114.554 0.252 0.000 3.055 55 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 55 T C 1.807 176.639 174.700 0.220 0.000 1.111 55 T CA 1.099 63.320 62.100 0.202 0.000 1.118 55 T CB 0.086 69.013 68.868 0.097 0.000 0.909 55 T HN 0.219 nan 8.240 nan 0.000 0.501 56 E N 0.907 121.215 120.200 0.181 0.000 2.072 56 E HA 0.034 4.383 4.350 -0.001 0.000 0.190 56 E C 2.192 178.893 176.600 0.167 0.000 0.982 56 E CA 0.711 57.209 56.400 0.163 0.000 0.803 56 E CB -0.615 29.176 29.700 0.152 0.000 0.755 56 E HN 0.368 nan 8.360 nan 0.000 0.453 57 V N 0.293 120.304 119.914 0.160 0.000 2.295 57 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 57 V C 2.045 178.223 176.094 0.140 0.000 1.049 57 V CA 2.085 64.460 62.300 0.125 0.000 1.024 57 V CB -0.620 31.250 31.823 0.078 0.000 0.648 57 V HN 0.381 nan 8.190 nan 0.000 0.447 58 Y N 1.024 121.398 120.300 0.123 0.000 2.181 58 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 58 Y C 2.731 178.755 175.900 0.206 0.000 1.146 58 Y CA 1.853 60.061 58.100 0.181 0.000 1.164 58 Y CB -0.150 38.429 38.460 0.198 0.000 0.982 58 Y HN 0.074 nan 8.280 nan 0.000 0.515 59 R N -0.682 119.982 120.500 0.273 0.000 2.115 59 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 59 R C 2.454 178.793 176.300 0.063 0.000 1.111 59 R CA 1.279 57.486 56.100 0.178 0.000 0.976 59 R CB -0.315 30.096 30.300 0.186 0.000 0.870 59 R HN 0.266 nan 8.270 nan 0.000 0.445 60 S N 1.358 117.086 115.700 0.047 0.000 2.348 60 S HA -0.147 4.322 4.470 -0.001 0.000 0.221 60 S C 1.809 176.344 174.600 -0.109 0.000 1.033 60 S CA 1.108 59.310 58.200 0.002 0.000 1.010 60 S CB -0.304 62.920 63.200 0.041 0.000 0.891 60 S HN 0.178 nan 8.310 nan 0.000 0.442 61 L N 2.052 123.155 121.223 -0.200 0.000 2.013 61 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 61 L C 2.085 178.659 176.870 -0.493 0.000 1.073 61 L CA 2.012 56.600 54.840 -0.420 0.000 0.753 61 L CB -0.858 40.861 42.059 -0.566 0.000 0.890 61 L HN 0.397 nan 8.230 nan 0.000 0.432 62 H N -0.724 118.157 119.070 -0.314 0.000 2.495 62 H HA -0.036 4.519 4.556 -0.001 0.000 0.287 62 H C 2.045 177.300 175.328 -0.122 0.000 1.033 62 H CA 1.310 57.218 56.048 -0.234 0.000 1.307 62 H CB 0.252 29.838 29.762 -0.293 0.000 1.401 62 H HN 0.589 nan 8.280 nan 0.000 0.555 63 E N 0.432 120.613 120.200 -0.030 0.000 2.107 63 E HA -0.050 4.299 4.350 -0.001 0.000 0.191 63 E C 2.238 178.796 176.600 -0.070 0.000 0.982 63 E CA 0.129 56.517 56.400 -0.020 0.000 0.809 63 E CB 0.214 29.908 29.700 -0.009 0.000 0.756 63 E HN 0.330 nan 8.360 nan 0.000 0.459 64 L N 0.549 121.692 121.223 -0.133 0.000 2.093 64 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 64 L C 2.303 179.114 176.870 -0.099 0.000 1.085 64 L CA 0.781 55.530 54.840 -0.150 0.000 0.755 64 L CB -0.262 41.678 42.059 -0.198 0.000 0.904 64 L HN 0.197 nan 8.230 nan 0.000 0.435 65 L N -0.579 120.575 121.223 -0.115 0.000 1.988 65 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 65 L C 2.250 179.121 176.870 0.002 0.000 1.071 65 L CA 1.162 55.971 54.840 -0.051 0.000 0.744 65 L CB -0.599 41.416 42.059 -0.074 0.000 0.893 65 L HN 0.231 nan 8.230 nan 0.000 0.433 66 D N -0.114 120.296 120.400 0.016 0.000 2.178 66 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 66 D C 1.367 177.679 176.300 0.020 0.000 0.980 66 D CA 1.136 55.156 54.000 0.034 0.000 0.842 66 D CB -0.284 40.544 40.800 0.047 0.000 0.948 66 D HN 0.287 nan 8.370 nan 0.000 0.472 67 D N -0.781 119.620 120.400 0.002 0.000 2.349 67 D HA 0.146 4.785 4.640 -0.001 0.000 0.224 67 D C 1.513 177.818 176.300 0.009 0.000 1.029 67 D CA 0.611 54.612 54.000 0.001 0.000 0.879 67 D CB 0.141 40.929 40.800 -0.021 0.000 0.906 67 D HN 0.250 nan 8.370 nan 0.000 0.528 68 G N 0.616 109.426 108.800 0.016 0.000 2.148 68 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 68 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 68 G C 1.129 176.059 174.900 0.050 0.000 0.981 68 G CA 0.455 45.574 45.100 0.032 0.000 0.670 68 G HN 0.432 nan 8.290 nan 0.000 0.528 69 I N -0.521 120.075 120.570 0.043 0.000 2.277 69 I HA 0.184 4.353 4.170 -0.001 0.000 0.243 69 I C 1.588 177.819 176.117 0.189 0.000 1.094 69 I CA 0.971 62.332 61.300 0.102 0.000 1.393 69 I CB -0.095 37.935 38.000 0.050 0.000 1.078 69 I HN 0.135 nan 8.210 nan 0.000 0.417 70 L N 0.454 121.730 121.223 0.088 0.000 2.313 70 L HA 0.442 4.781 4.340 -0.001 0.000 0.268 70 L C -0.556 176.353 176.870 0.064 0.000 1.010 70 L CA -0.717 54.158 54.840 0.058 0.000 0.814 70 L CB 1.867 43.899 42.059 -0.046 0.000 1.304 70 L HN 0.057 nan 8.230 nan 0.000 0.441 71 K N 0.558 121.000 120.400 0.071 0.000 2.508 71 K HA 0.552 4.871 4.320 -0.001 0.000 0.260 71 K C -1.687 174.923 176.600 0.015 0.000 0.949 71 K CA -1.012 55.307 56.287 0.053 0.000 0.834 71 K CB 2.175 34.689 32.500 0.024 0.000 1.365 71 K HN 0.573 nan 8.250 nan 0.000 0.437 72 Q N 1.866 121.622 119.800 -0.073 0.000 2.306 72 Q HA 0.621 4.960 4.340 -0.001 0.000 0.265 72 Q C -0.911 174.943 176.000 -0.243 0.000 1.022 72 Q CA -0.983 54.613 55.803 -0.346 0.000 0.853 72 Q CB 1.792 30.245 28.738 -0.475 0.000 1.327 72 Q HN 0.596 nan 8.270 nan 0.000 0.449 73 I N 1.758 122.151 120.570 -0.295 0.000 2.447 73 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 73 I C -0.760 175.264 176.117 -0.155 0.000 1.023 73 I CA -0.960 60.238 61.300 -0.169 0.000 1.083 73 I CB 2.015 39.937 38.000 -0.131 0.000 1.245 73 I HN 0.582 nan 8.210 nan 0.000 0.434 74 K N 6.168 126.509 120.400 -0.098 0.000 2.290 74 K HA 0.419 4.738 4.320 -0.001 0.000 0.250 74 K C -0.656 175.921 176.600 -0.038 0.000 1.092 74 K CA -0.523 55.725 56.287 -0.065 0.000 1.006 74 K CB 1.303 33.776 32.500 -0.046 0.000 1.549 74 K HN 0.296 nan 8.250 nan 0.000 0.436 75 V N 2.704 122.601 119.914 -0.028 0.000 2.637 75 V HA 0.038 4.157 4.120 -0.001 0.000 0.296 75 V C 0.491 176.578 176.094 -0.011 0.000 1.046 75 V CA -0.128 62.163 62.300 -0.015 0.000 1.066 75 V CB 0.812 32.633 31.823 -0.003 0.000 0.968 75 V HN 0.580 nan 8.190 nan 0.000 0.483 76 K N 4.540 124.934 120.400 -0.011 0.000 2.357 76 K HA 0.288 4.607 4.320 -0.001 0.000 0.251 76 K C -0.172 176.423 176.600 -0.009 0.000 1.069 76 K CA -0.640 55.641 56.287 -0.009 0.000 0.994 76 K CB 0.289 32.784 32.500 -0.008 0.000 1.411 76 K HN 0.475 nan 8.250 nan 0.000 0.450 77 K N 1.706 122.100 120.400 -0.011 0.000 2.102 77 K HA 0.176 4.496 4.320 -0.001 0.000 0.244 77 K C -0.375 176.218 176.600 -0.011 0.000 1.021 77 K CA -0.125 56.155 56.287 -0.012 0.000 0.913 77 K CB 1.172 33.662 32.500 -0.017 0.000 1.062 77 K HN 0.616 nan 8.250 nan 0.000 0.485 78 E N -0.720 119.473 120.200 -0.011 0.000 2.234 78 E HA 0.337 4.686 4.350 -0.001 0.000 0.266 78 E C -0.263 176.330 176.600 -0.012 0.000 0.877 78 E CA -0.468 55.926 56.400 -0.010 0.000 0.758 78 E CB 1.055 30.750 29.700 -0.008 0.000 1.170 78 E HN 0.680 nan 8.360 nan 0.000 0.415 79 G N 2.535 111.328 108.800 -0.012 0.000 2.305 79 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.287 79 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.287 79 G C 0.035 174.925 174.900 -0.016 0.000 1.036 79 G CA 0.641 45.733 45.100 -0.013 0.000 0.887 79 G HN 0.663 nan 8.290 nan 0.000 0.505 80 A N -1.259 121.550 122.820 -0.019 0.000 2.312 80 A HA 0.904 5.223 4.320 -0.001 0.000 0.310 80 A C 1.146 178.714 177.584 -0.028 0.000 1.139 80 A CA 0.465 52.487 52.037 -0.026 0.000 0.886 80 A CB 0.894 19.877 19.000 -0.029 0.000 1.350 80 A HN 0.256 nan 8.150 nan 0.000 0.479 81 K N -1.193 119.184 120.400 -0.037 0.000 2.031 81 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 81 K C -0.421 176.158 176.600 -0.035 0.000 1.049 81 K CA 1.085 57.349 56.287 -0.038 0.000 0.939 81 K CB -0.271 32.199 32.500 -0.051 0.000 0.717 81 K HN 0.484 nan 8.250 nan 0.000 0.438 82 L N 0.728 121.926 121.223 -0.042 0.000 2.317 82 L HA 0.226 4.565 4.340 -0.001 0.000 0.281 82 L C 0.646 177.501 176.870 -0.025 0.000 1.024 82 L CA -0.014 54.806 54.840 -0.033 0.000 0.810 82 L CB 1.664 43.697 42.059 -0.043 0.000 1.240 82 L HN -0.055 nan 8.230 nan 0.000 0.427 83 Q N 0.906 120.696 119.800 -0.016 0.000 2.331 83 Q HA 0.082 4.421 4.340 -0.001 0.000 0.203 83 Q C -0.143 175.851 176.000 -0.010 0.000 0.944 83 Q CA 0.956 56.751 55.803 -0.012 0.000 0.892 83 Q CB 0.386 29.120 28.738 -0.008 0.000 0.983 83 Q HN 0.605 nan 8.270 nan 0.000 0.482 84 E N -0.445 119.749 120.200 -0.009 0.000 2.302 84 E HA 0.326 4.675 4.350 -0.001 0.000 0.263 84 E C -1.614 174.983 176.600 -0.005 0.000 0.897 84 E CA -0.464 55.933 56.400 -0.006 0.000 0.809 84 E CB 1.438 31.137 29.700 -0.001 0.000 1.270 84 E HN -0.116 nan 8.360 nan 0.000 0.410 85 V N 4.779 124.691 119.914 -0.004 0.000 2.333 85 V HA 0.248 4.367 4.120 -0.001 0.000 0.274 85 V C 0.058 176.166 176.094 0.022 0.000 1.028 85 V CA -0.753 61.555 62.300 0.013 0.000 0.851 85 V CB 1.295 33.127 31.823 0.015 0.000 1.000 85 V HN 0.470 nan 8.190 nan 0.000 0.456 86 V N 7.468 127.398 119.914 0.028 0.000 2.432 86 V HA 0.478 4.597 4.120 -0.001 0.000 0.271 86 V C -0.029 176.026 176.094 -0.065 0.000 1.046 86 V CA -0.182 62.082 62.300 -0.060 0.000 0.945 86 V CB 0.950 32.751 31.823 -0.037 0.000 0.992 86 V HN 0.778 nan 8.190 nan 0.000 0.471 87 L N 3.846 124.899 121.223 -0.283 0.000 2.322 87 L HA 0.812 5.151 4.340 -0.001 0.000 0.252 87 L C -1.379 175.058 176.870 -0.723 0.000 1.055 87 L CA -1.113 53.507 54.840 -0.367 0.000 0.849 87 L CB 1.704 43.624 42.059 -0.232 0.000 1.446 87 L HN 0.375 nan 8.230 nan 0.000 0.416 88 Y N -0.614 119.515 120.300 -0.285 0.000 2.425 88 Y HA 0.756 5.305 4.550 -0.001 0.000 0.344 88 Y C -0.266 175.436 175.900 -0.330 0.000 0.969 88 Y CA -0.441 57.497 58.100 -0.270 0.000 1.052 88 Y CB 2.239 40.533 38.460 -0.277 0.000 1.215 88 Y HN 0.575 nan 8.280 nan 0.000 0.451 89 Q N 1.578 121.287 119.800 -0.151 0.000 2.484 89 Q HA 0.476 4.816 4.340 -0.001 0.000 0.285 89 Q C -1.527 174.363 176.000 -0.184 0.000 1.097 89 Q CA -1.271 54.397 55.803 -0.226 0.000 0.802 89 Q CB 2.481 31.144 28.738 -0.124 0.000 1.444 89 Q HN 0.477 nan 8.270 nan 0.000 0.429 90 F N 1.472 121.409 119.950 -0.021 0.000 2.484 90 F HA 0.121 4.647 4.527 -0.001 0.000 0.360 90 F C 1.410 177.225 175.800 0.024 0.000 1.101 90 F CA 0.241 58.253 58.000 0.019 0.000 1.251 90 F CB 0.598 39.621 39.000 0.038 0.000 1.132 90 F HN 0.528 nan 8.300 nan 0.000 0.570 91 K N 0.580 121.132 120.400 0.253 0.000 2.313 91 K HA 0.021 4.340 4.320 -0.001 0.000 0.197 91 K C -0.225 176.459 176.600 0.140 0.000 1.061 91 K CA 0.485 56.859 56.287 0.144 0.000 0.980 91 K CB 0.410 32.968 32.500 0.097 0.000 0.888 91 K HN 0.551 nan 8.250 nan 0.000 0.502 92 D N 0.125 120.624 120.400 0.166 0.000 2.405 92 D HA 0.007 4.647 4.640 -0.001 0.000 0.264 92 D C -0.240 176.102 176.300 0.071 0.000 1.240 92 D CA -0.441 53.618 54.000 0.099 0.000 0.893 92 D CB 0.395 41.228 40.800 0.056 0.000 1.198 92 D HN 0.065 nan 8.370 nan 0.000 0.514 93 Y N 2.585 122.808 120.300 -0.129 0.000 2.333 93 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 93 Y C 1.650 177.366 175.900 -0.307 0.000 1.144 93 Y CA 1.431 59.278 58.100 -0.422 0.000 1.228 93 Y CB 0.436 38.654 38.460 -0.404 0.000 0.985 93 Y HN 0.313 nan 8.280 nan 0.000 0.542 94 E N 0.019 120.069 120.200 -0.251 0.000 2.047 94 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 94 E C 2.462 178.922 176.600 -0.232 0.000 0.987 94 E CA 1.144 57.379 56.400 -0.276 0.000 0.799 94 E CB -0.738 28.884 29.700 -0.130 0.000 0.752 94 E HN 0.487 nan 8.360 nan 0.000 0.449 95 A N 1.534 124.273 122.820 -0.134 0.000 1.933 95 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 95 A C 2.414 179.953 177.584 -0.075 0.000 1.175 95 A CA 2.091 54.086 52.037 -0.069 0.000 0.628 95 A CB -0.557 18.431 19.000 -0.019 0.000 0.814 95 A HN 0.264 nan 8.150 nan 0.000 0.444 96 A N -0.024 122.700 122.820 -0.160 0.000 1.877 96 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 96 A C 2.110 179.593 177.584 -0.167 0.000 1.186 96 A CA 1.750 53.706 52.037 -0.135 0.000 0.620 96 A CB -0.453 18.383 19.000 -0.273 0.000 0.822 96 A HN 0.520 nan 8.150 nan 0.000 0.443 97 K N -0.492 119.656 120.400 -0.421 0.000 2.147 97 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 97 K C 1.936 178.437 176.600 -0.166 0.000 1.049 97 K CA 1.035 57.117 56.287 -0.343 0.000 0.936 97 K CB -0.347 31.850 32.500 -0.505 0.000 0.722 97 K HN 0.492 nan 8.250 nan 0.000 0.446 98 L N 0.168 121.313 121.223 -0.129 0.000 2.056 98 L HA -0.219 4.121 4.340 -0.001 0.000 0.207 98 L C 2.431 179.290 176.870 -0.018 0.000 1.078 98 L CA 1.411 56.211 54.840 -0.067 0.000 0.749 98 L CB -0.288 41.745 42.059 -0.044 0.000 0.901 98 L HN 0.175 nan 8.230 nan 0.000 0.433 99 Y N 0.839 121.088 120.300 -0.084 0.000 2.145 99 Y HA -0.306 4.244 4.550 -0.001 0.000 0.286 99 Y C 2.693 178.562 175.900 -0.051 0.000 1.145 99 Y CA 1.798 59.869 58.100 -0.049 0.000 1.148 99 Y CB -0.091 38.353 38.460 -0.026 0.000 0.981 99 Y HN 0.014 nan 8.280 nan 0.000 0.507 100 K N 0.167 120.603 120.400 0.060 0.000 2.044 100 K HA -0.237 4.082 4.320 -0.001 0.000 0.210 100 K C 2.094 178.631 176.600 -0.104 0.000 1.049 100 K CA 1.910 58.185 56.287 -0.020 0.000 0.927 100 K CB -0.166 32.327 32.500 -0.012 0.000 0.713 100 K HN 0.325 nan 8.250 nan 0.000 0.443 101 K N 0.482 120.821 120.400 -0.102 0.000 2.057 101 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 101 K C 2.120 178.645 176.600 -0.126 0.000 1.049 101 K CA 1.113 57.339 56.287 -0.102 0.000 0.931 101 K CB -0.031 32.416 32.500 -0.088 0.000 0.714 101 K HN 0.231 nan 8.250 nan 0.000 0.440 102 Q N 0.676 120.373 119.800 -0.171 0.000 2.084 102 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 102 Q C 2.188 178.059 176.000 -0.216 0.000 0.978 102 Q CA 0.820 56.508 55.803 -0.193 0.000 0.844 102 Q CB -0.376 28.212 28.738 -0.250 0.000 0.898 102 Q HN 0.247 nan 8.270 nan 0.000 0.426 103 L N 1.105 122.151 121.223 -0.294 0.000 2.083 103 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 103 L C 2.310 179.100 176.870 -0.134 0.000 1.083 103 L CA 1.516 56.216 54.840 -0.235 0.000 0.752 103 L CB -0.751 41.160 42.059 -0.246 0.000 0.899 103 L HN 0.205 nan 8.230 nan 0.000 0.433 104 K N -0.095 120.235 120.400 -0.117 0.000 2.057 104 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 104 K C 1.948 178.505 176.600 -0.071 0.000 1.049 104 K CA 1.398 57.635 56.287 -0.083 0.000 0.931 104 K CB -0.390 32.065 32.500 -0.074 0.000 0.714 104 K HN 0.089 nan 8.250 nan 0.000 0.440 105 V N 1.771 121.639 119.914 -0.078 0.000 2.295 105 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 105 V C 2.243 178.300 176.094 -0.061 0.000 1.049 105 V CA 2.105 64.367 62.300 -0.064 0.000 1.024 105 V CB -0.549 31.235 31.823 -0.066 0.000 0.648 105 V HN 0.381 nan 8.190 nan 0.000 0.447 106 E N 0.299 120.455 120.200 -0.073 0.000 2.058 106 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 106 E C 2.265 178.833 176.600 -0.053 0.000 0.997 106 E CA 1.382 57.744 56.400 -0.064 0.000 0.801 106 E CB -0.506 29.152 29.700 -0.070 0.000 0.746 106 E HN 0.515 nan 8.360 nan 0.000 0.450 107 L N 1.294 122.492 121.223 -0.043 0.000 2.046 107 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 107 L C 2.149 179.001 176.870 -0.030 0.000 1.077 107 L CA 1.208 56.035 54.840 -0.022 0.000 0.747 107 L CB -0.459 41.591 42.059 -0.014 0.000 0.896 107 L HN 0.023 nan 8.230 nan 0.000 0.432 108 D N -0.343 120.035 120.400 -0.036 0.000 2.117 108 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 108 D C 2.223 178.501 176.300 -0.036 0.000 0.987 108 D CA 1.010 54.991 54.000 -0.032 0.000 0.829 108 D CB -0.149 40.632 40.800 -0.031 0.000 0.961 108 D HN 0.220 nan 8.370 nan 0.000 0.460 109 R N 0.742 121.216 120.500 -0.044 0.000 2.075 109 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 109 R C 2.219 178.476 176.300 -0.072 0.000 1.126 109 R CA 1.181 57.252 56.100 -0.048 0.000 0.963 109 R CB 0.036 30.308 30.300 -0.047 0.000 0.858 109 R HN -0.017 nan 8.270 nan 0.000 0.435 110 S N 0.834 116.479 115.700 -0.092 0.000 2.368 110 S HA -0.163 4.306 4.470 -0.001 0.000 0.225 110 S C 1.715 176.253 174.600 -0.102 0.000 1.030 110 S CA 1.430 59.547 58.200 -0.139 0.000 0.999 110 S CB -0.182 62.938 63.200 -0.134 0.000 0.844 110 S HN 0.369 nan 8.310 nan 0.000 0.459 111 K N 1.383 121.748 120.400 -0.059 0.000 2.026 111 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 111 K C 2.007 178.589 176.600 -0.031 0.000 1.048 111 K CA 1.360 57.626 56.287 -0.036 0.000 0.929 111 K CB -0.137 32.353 32.500 -0.017 0.000 0.713 111 K HN 0.196 nan 8.250 nan 0.000 0.439 112 K N 0.411 120.794 120.400 -0.029 0.000 2.032 112 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 112 K C 2.149 178.739 176.600 -0.016 0.000 1.048 112 K CA 1.346 57.622 56.287 -0.018 0.000 0.927 112 K CB -0.242 32.249 32.500 -0.016 0.000 0.712 112 K HN 0.059 nan 8.250 nan 0.000 0.441 113 L N 1.448 122.649 121.223 -0.036 0.000 2.012 113 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 113 L C 2.061 178.920 176.870 -0.019 0.000 1.073 113 L CA 1.612 56.432 54.840 -0.033 0.000 0.748 113 L CB -0.444 41.555 42.059 -0.100 0.000 0.891 113 L HN 0.203 nan 8.230 nan 0.000 0.431 114 I N -1.178 119.366 120.570 -0.044 0.000 2.226 114 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 114 I C 2.380 178.507 176.117 0.018 0.000 1.100 114 I CA 1.146 62.436 61.300 -0.018 0.000 1.374 114 I CB -0.280 37.695 38.000 -0.041 0.000 1.057 114 I HN 0.325 nan 8.210 nan 0.000 0.413 115 E N 0.891 121.097 120.200 0.010 0.000 2.077 115 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 115 E C 2.183 178.805 176.600 0.037 0.000 0.989 115 E CA 1.330 57.744 56.400 0.023 0.000 0.800 115 E CB 0.005 29.712 29.700 0.012 0.000 0.746 115 E HN 0.294 nan 8.360 nan 0.000 0.452 116 K N 0.336 120.755 120.400 0.031 0.000 2.057 116 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 116 K C 2.039 178.670 176.600 0.051 0.000 1.049 116 K CA 1.223 57.531 56.287 0.034 0.000 0.931 116 K CB -0.110 32.406 32.500 0.027 0.000 0.714 116 K HN 0.099 nan 8.250 nan 0.000 0.440 117 A N 1.180 124.040 122.820 0.065 0.000 1.933 117 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 117 A C 2.091 179.767 177.584 0.153 0.000 1.175 117 A CA 1.215 53.307 52.037 0.090 0.000 0.628 117 A CB -0.517 18.548 19.000 0.109 0.000 0.814 117 A HN 0.325 nan 8.150 nan 0.000 0.444 118 L N 0.216 121.543 121.223 0.173 0.000 2.027 118 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 118 L C 3.065 180.077 176.870 0.236 0.000 1.074 118 L CA 1.715 56.717 54.840 0.269 0.000 0.745 118 L CB -0.414 41.725 42.059 0.133 0.000 0.898 118 L HN 0.590 nan 8.230 nan 0.000 0.433 119 S N -1.540 114.234 115.700 0.122 0.000 2.406 119 S HA -0.133 4.336 4.470 -0.001 0.000 0.228 119 S C 1.537 176.167 174.600 0.050 0.000 1.020 119 S CA 0.964 59.215 58.200 0.084 0.000 0.965 119 S CB -0.323 62.909 63.200 0.052 0.000 0.798 119 S HN 0.330 nan 8.310 nan 0.000 0.488 120 D N 1.900 122.318 120.400 0.029 0.000 2.224 120 D HA 0.073 4.712 4.640 -0.001 0.000 0.205 120 D C 1.390 177.642 176.300 -0.080 0.000 0.965 120 D CA 0.741 54.732 54.000 -0.015 0.000 0.852 120 D CB -0.240 40.553 40.800 -0.012 0.000 0.947 120 D HN 0.500 nan 8.370 nan 0.000 0.494 121 N N -1.090 117.522 118.700 -0.147 0.000 2.197 121 N HA 0.073 4.812 4.740 -0.001 0.000 0.201 121 N C -0.196 174.870 175.510 -0.741 0.000 1.148 121 N CA 0.087 52.873 53.050 -0.440 0.000 0.883 121 N CB 1.214 39.352 38.487 -0.581 0.000 1.012 121 N HN 0.072 nan 8.380 nan 0.000 0.507 122 F N 0.000 119.954 119.950 0.007 0.000 2.286 122 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 122 F CA 0.000 58.004 58.000 0.006 0.000 1.383 122 F CB 0.000 39.004 39.000 0.007 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574