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 3ias_1_7 DATA FIRST_RESID 3 DATA SEQUENCE ASSERELYEA WVELLSWMRE YAQAKGVRFE KEADFPDFIY RMERPYDLPT DATA SEQUENCE TIMTASLSDG LGEPFLLADV SPRHAKLKRI GLRLPRAHIH LHAHYEPGKG DATA SEQUENCE LVTGKIPLTK ERFFALADRA REALAFA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.613 177.584 0.049 0.000 1.274 3 A CA 0.000 52.066 52.037 0.049 0.000 0.836 3 A CB 0.000 19.034 19.000 0.056 0.000 0.831 4 S N 0.308 116.039 115.700 0.052 0.000 2.556 4 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 4 S C 1.478 176.117 174.600 0.065 0.000 0.970 4 S CA 1.318 59.546 58.200 0.047 0.000 0.912 4 S CB -0.485 62.739 63.200 0.040 0.000 0.790 4 S HN 1.760 nan 8.310 nan 0.000 0.504 5 S N 1.662 117.421 115.700 0.099 0.000 2.419 5 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 5 S C 1.604 176.247 174.600 0.072 0.000 1.016 5 S CA 0.831 59.130 58.200 0.165 0.000 0.974 5 S CB -0.566 62.776 63.200 0.237 0.000 0.786 5 S HN 0.654 nan 8.310 nan 0.000 0.492 6 E N 1.381 121.616 120.200 0.058 0.000 2.058 6 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 6 E C 2.385 179.033 176.600 0.079 0.000 0.997 6 E CA 1.084 57.510 56.400 0.043 0.000 0.801 6 E CB -0.207 29.547 29.700 0.091 0.000 0.746 6 E HN 0.516 nan 8.360 nan 0.000 0.450 7 R N 0.858 121.404 120.500 0.077 0.000 2.091 7 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 7 R C 2.100 178.400 176.300 0.001 0.000 1.136 7 R CA 1.686 57.829 56.100 0.072 0.000 0.959 7 R CB -0.049 30.262 30.300 0.018 0.000 0.856 7 R HN 0.016 nan 8.270 nan 0.000 0.437 8 E N 0.347 120.483 120.200 -0.108 0.000 2.150 8 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 8 E C 1.779 178.092 176.600 -0.478 0.000 0.985 8 E CA 0.672 56.888 56.400 -0.306 0.000 0.814 8 E CB -0.151 29.299 29.700 -0.416 0.000 0.752 8 E HN 0.254 nan 8.360 nan 0.000 0.466 9 L N -0.293 120.683 121.223 -0.412 0.000 1.994 9 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 9 L C 1.720 178.436 176.870 -0.256 0.000 1.071 9 L CA 1.896 56.505 54.840 -0.384 0.000 0.745 9 L CB -1.034 40.807 42.059 -0.364 0.000 0.892 9 L HN 0.184 nan 8.230 nan 0.000 0.431 10 Y N 0.535 120.798 120.300 -0.063 0.000 2.165 10 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 10 Y C 2.778 178.697 175.900 0.032 0.000 1.155 10 Y CA 1.880 60.002 58.100 0.036 0.000 1.164 10 Y CB -0.687 37.757 38.460 -0.027 0.000 0.978 10 Y HN 0.438 nan 8.280 nan 0.000 0.513 11 E N 0.053 120.293 120.200 0.066 0.000 2.085 11 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 11 E C 2.317 178.864 176.600 -0.088 0.000 0.994 11 E CA 1.204 57.589 56.400 -0.024 0.000 0.801 11 E CB -0.211 29.447 29.700 -0.070 0.000 0.743 11 E HN 0.434 nan 8.360 nan 0.000 0.453 12 A N 1.543 124.284 122.820 -0.132 0.000 1.929 12 A HA -0.166 4.153 4.320 -0.000 0.000 0.216 12 A C 2.018 179.488 177.584 -0.189 0.000 1.176 12 A CA 1.063 52.992 52.037 -0.179 0.000 0.628 12 A CB -1.202 17.695 19.000 -0.172 0.000 0.816 12 A HN 0.756 nan 8.150 nan 0.000 0.444 13 W N 0.879 122.045 121.300 -0.223 0.000 2.374 13 W HA -0.161 4.499 4.660 -0.000 0.000 0.288 13 W C 1.418 177.828 176.519 -0.182 0.000 1.218 13 W CA 1.911 59.147 57.345 -0.182 0.000 1.245 13 W CB -0.190 29.230 29.460 -0.067 0.000 1.126 13 W HN 0.182 nan 8.180 nan 0.000 0.545 14 V N 1.314 121.050 119.914 -0.296 0.000 2.343 14 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 14 V C 2.352 178.145 176.094 -0.502 0.000 1.051 14 V CA 2.513 64.581 62.300 -0.387 0.000 1.036 14 V CB -0.941 30.777 31.823 -0.176 0.000 0.654 14 V HN 0.055 nan 8.190 nan 0.000 0.451 15 E N 0.194 120.088 120.200 -0.511 0.000 2.031 15 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 15 E C 2.105 177.958 176.600 -1.244 0.000 0.994 15 E CA 1.087 57.050 56.400 -0.727 0.000 0.800 15 E CB -0.637 28.677 29.700 -0.644 0.000 0.752 15 E HN 0.306 nan 8.360 nan 0.000 0.447 16 L N 0.527 121.007 121.223 -1.238 0.000 2.089 16 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 16 L C 2.107 178.437 176.870 -0.901 0.000 1.079 16 L CA 1.692 55.810 54.840 -1.203 0.000 0.758 16 L CB -0.779 40.885 42.059 -0.659 0.000 0.891 16 L HN 0.303 nan 8.230 nan 0.000 0.433 17 L N -0.965 119.741 121.223 -0.862 0.000 2.072 17 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 17 L C 2.745 179.319 176.870 -0.493 0.000 1.079 17 L CA 1.309 55.760 54.840 -0.650 0.000 0.752 17 L CB -0.531 41.104 42.059 -0.708 0.000 0.906 17 L HN 0.260 nan 8.230 nan 0.000 0.436 18 S N -0.804 114.617 115.700 -0.464 0.000 2.400 18 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 18 S C 1.796 176.367 174.600 -0.048 0.000 1.025 18 S CA 1.132 59.175 58.200 -0.262 0.000 0.993 18 S CB -0.250 62.835 63.200 -0.193 0.000 0.808 18 S HN 0.411 nan 8.310 nan 0.000 0.478 19 W N 1.339 122.502 121.300 -0.229 0.000 2.381 19 W HA 0.110 4.770 4.660 -0.000 0.000 0.301 19 W C 2.436 178.838 176.519 -0.195 0.000 1.205 19 W CA 0.183 57.450 57.345 -0.130 0.000 1.285 19 W CB -1.469 27.818 29.460 -0.288 0.000 1.133 19 W HN 0.373 nan 8.180 nan 0.000 0.521 20 M N -0.032 119.512 119.600 -0.093 0.000 2.080 20 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 20 M C 2.244 178.485 176.300 -0.099 0.000 1.068 20 M CA 1.759 57.054 55.300 -0.009 0.000 1.109 20 M CB -0.688 31.959 32.600 0.078 0.000 1.342 20 M HN -0.094 nan 8.290 nan 0.000 0.405 21 R N -0.158 120.077 120.500 -0.440 0.000 2.096 21 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 21 R C 2.090 178.313 176.300 -0.127 0.000 1.127 21 R CA 1.499 57.281 56.100 -0.530 0.000 0.968 21 R CB -0.383 29.541 30.300 -0.627 0.000 0.861 21 R HN 0.523 nan 8.270 nan 0.000 0.440 22 E N 0.202 120.410 120.200 0.013 0.000 2.015 22 E HA -0.244 4.105 4.350 -0.000 0.000 0.191 22 E C 1.810 178.544 176.600 0.223 0.000 0.991 22 E CA 1.149 57.642 56.400 0.156 0.000 0.802 22 E CB -0.249 29.635 29.700 0.306 0.000 0.759 22 E HN 0.293 nan 8.360 nan 0.000 0.447 23 Y N 0.835 121.206 120.300 0.119 0.000 2.256 23 Y HA -0.248 4.301 4.550 -0.000 0.000 0.288 23 Y C 1.907 177.864 175.900 0.095 0.000 1.155 23 Y CA 1.671 59.809 58.100 0.063 0.000 1.203 23 Y CB -0.490 37.783 38.460 -0.311 0.000 0.980 23 Y HN 0.193 nan 8.280 nan 0.000 0.530 24 A N 0.150 123.127 122.820 0.261 0.000 1.835 24 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 24 A C 2.254 179.899 177.584 0.102 0.000 1.199 24 A CA 1.871 54.046 52.037 0.230 0.000 0.615 24 A CB -1.003 18.134 19.000 0.229 0.000 0.838 24 A HN 0.541 nan 8.150 nan 0.000 0.444 25 Q N -0.300 119.538 119.800 0.063 0.000 2.230 25 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 25 Q C 2.111 178.116 176.000 0.009 0.000 0.963 25 Q CA 1.374 57.198 55.803 0.036 0.000 0.866 25 Q CB -0.321 28.430 28.738 0.023 0.000 0.931 25 Q HN 0.567 nan 8.270 nan 0.000 0.452 26 A N 1.682 124.499 122.820 -0.005 0.000 1.835 26 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 26 A C 1.833 179.358 177.584 -0.099 0.000 1.199 26 A CA 1.433 53.447 52.037 -0.038 0.000 0.615 26 A CB -0.275 18.722 19.000 -0.004 0.000 0.838 26 A HN 0.228 nan 8.150 nan 0.000 0.444 27 K N -0.464 119.802 120.400 -0.224 0.000 2.505 27 K HA 0.179 4.499 4.320 -0.000 0.000 0.192 27 K C 0.703 177.256 176.600 -0.079 0.000 1.025 27 K CA 0.652 56.811 56.287 -0.213 0.000 1.086 27 K CB -0.451 31.790 32.500 -0.431 0.000 0.840 27 K HN 0.872 nan 8.250 nan 0.000 0.514 28 G N 1.626 110.409 108.800 -0.028 0.000 2.353 28 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.294 28 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.294 28 G C -0.455 174.486 174.900 0.068 0.000 1.077 28 G CA 0.332 45.446 45.100 0.022 0.000 1.098 28 G HN 0.235 nan 8.290 nan 0.000 0.511 29 V N 0.908 120.892 119.914 0.116 0.000 2.969 29 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 29 V C 0.069 176.284 176.094 0.203 0.000 1.192 29 V CA -1.400 61.017 62.300 0.196 0.000 0.962 29 V CB 1.856 33.876 31.823 0.329 0.000 1.045 29 V HN 0.477 nan 8.190 nan 0.000 0.428 30 R N 3.588 124.191 120.500 0.171 0.000 2.401 30 R HA 0.230 4.570 4.340 -0.000 0.000 0.299 30 R C -0.780 175.604 176.300 0.139 0.000 1.064 30 R CA 0.090 56.268 56.100 0.131 0.000 1.000 30 R CB 0.603 30.947 30.300 0.072 0.000 0.973 30 R HN 0.612 nan 8.270 nan 0.000 0.438 31 F N 1.676 121.638 119.950 0.020 0.000 2.399 31 F HA 0.294 4.821 4.527 -0.000 0.000 0.334 31 F C -0.074 175.714 175.800 -0.020 0.000 1.097 31 F CA -0.430 57.566 58.000 -0.007 0.000 1.076 31 F CB 1.236 40.240 39.000 0.008 0.000 1.162 31 F HN 0.445 nan 8.300 nan 0.000 0.495 32 E N 5.401 125.063 120.200 -0.896 0.000 2.291 32 E HA 0.160 4.510 4.350 -0.000 0.000 0.276 32 E C -1.536 174.602 176.600 -0.768 0.000 0.896 32 E CA -0.981 55.058 56.400 -0.602 0.000 0.774 32 E CB 1.431 30.953 29.700 -0.297 0.000 1.227 32 E HN 0.672 nan 8.360 nan 0.000 0.413 33 K N 3.656 123.780 120.400 -0.459 0.000 2.378 33 K HA 0.021 4.341 4.320 -0.000 0.000 0.288 33 K C 0.260 176.757 176.600 -0.171 0.000 1.057 33 K CA 0.173 56.310 56.287 -0.249 0.000 0.971 33 K CB 0.854 33.318 32.500 -0.059 0.000 0.975 33 K HN 0.484 nan 8.250 nan 0.000 0.475 34 E N 3.007 123.117 120.200 -0.149 0.000 2.122 34 E HA 0.110 4.460 4.350 -0.000 0.000 0.190 34 E C -0.601 175.958 176.600 -0.069 0.000 0.977 34 E CA 0.969 57.303 56.400 -0.110 0.000 0.820 34 E CB 0.484 30.120 29.700 -0.105 0.000 0.770 34 E HN 0.687 nan 8.360 nan 0.000 0.462 35 A N -0.121 122.667 122.820 -0.053 0.000 2.599 35 A HA 0.503 4.823 4.320 -0.000 0.000 0.294 35 A C -1.638 175.930 177.584 -0.026 0.000 1.055 35 A CA -0.866 51.146 52.037 -0.041 0.000 0.683 35 A CB 1.037 20.005 19.000 -0.054 0.000 1.278 35 A HN 0.025 nan 8.150 nan 0.000 0.412 36 D N 0.170 120.568 120.400 -0.004 0.000 2.217 36 D HA 0.602 5.242 4.640 -0.000 0.000 0.248 36 D C -0.485 175.862 176.300 0.078 0.000 1.008 36 D CA 0.031 54.064 54.000 0.054 0.000 0.914 36 D CB 0.480 41.297 40.800 0.029 0.000 1.182 36 D HN 0.333 nan 8.370 nan 0.000 0.451 37 F N 1.600 121.565 119.950 0.024 0.000 2.593 37 F HA 0.062 4.589 4.527 -0.000 0.000 0.393 37 F C -1.187 174.669 175.800 0.093 0.000 1.037 37 F CA -1.117 56.931 58.000 0.080 0.000 1.195 37 F CB 0.181 39.275 39.000 0.157 0.000 1.034 37 F HN 0.371 nan 8.300 nan 0.000 0.552 38 P HA -0.193 nan 4.420 nan 0.000 0.215 38 P C 0.823 178.260 177.300 0.229 0.000 1.153 38 P CA 1.599 64.785 63.100 0.144 0.000 0.853 38 P CB -0.066 31.767 31.700 0.221 0.000 0.788 39 D N -2.393 118.216 120.400 0.349 0.000 2.379 39 D HA -0.143 4.497 4.640 -0.000 0.000 0.243 39 D C 1.204 177.746 176.300 0.403 0.000 1.088 39 D CA 0.329 54.553 54.000 0.373 0.000 0.925 39 D CB -0.944 40.117 40.800 0.435 0.000 0.888 39 D HN 0.214 nan 8.370 nan 0.000 0.529 40 F N -0.012 120.041 119.950 0.173 0.000 2.537 40 F HA 0.293 4.820 4.527 -0.000 0.000 0.275 40 F C 1.754 177.474 175.800 -0.132 0.000 0.947 40 F CA -0.160 57.822 58.000 -0.029 0.000 1.238 40 F CB -0.004 38.862 39.000 -0.224 0.000 1.071 40 F HN -0.138 nan 8.300 nan 0.000 0.749 41 I N 0.324 120.893 120.570 -0.001 0.000 2.113 41 I HA -0.363 3.807 4.170 -0.000 0.000 0.242 41 I C 1.385 177.265 176.117 -0.394 0.000 1.064 41 I CA 1.866 62.986 61.300 -0.300 0.000 1.320 41 I CB -0.576 37.073 38.000 -0.585 0.000 1.028 41 I HN 0.204 nan 8.210 nan 0.000 0.406 42 Y N 0.819 121.114 120.300 -0.008 0.000 2.470 42 Y HA 0.151 4.701 4.550 -0.000 0.000 0.284 42 Y C 1.223 177.096 175.900 -0.045 0.000 1.188 42 Y CA -0.503 57.583 58.100 -0.024 0.000 1.269 42 Y CB -0.663 37.804 38.460 0.011 0.000 1.094 42 Y HN 0.112 nan 8.280 nan 0.000 0.518 43 R N 0.763 121.255 120.500 -0.013 0.000 2.491 43 R HA 0.218 4.558 4.340 -0.000 0.000 0.283 43 R C -0.453 175.792 176.300 -0.091 0.000 1.072 43 R CA 0.326 56.407 56.100 -0.032 0.000 1.048 43 R CB 0.688 30.946 30.300 -0.069 0.000 0.983 43 R HN 0.346 nan 8.270 nan 0.000 0.450 44 M N 2.124 121.700 119.600 -0.040 0.000 2.799 44 M HA 0.072 4.552 4.480 -0.000 0.000 0.147 44 M C 1.722 177.991 176.300 -0.051 0.000 1.552 44 M CA 0.094 55.366 55.300 -0.046 0.000 1.501 44 M CB -0.150 32.442 32.600 -0.013 0.000 0.757 44 M HN 0.694 nan 8.290 nan 0.000 0.515 45 E N 0.970 121.155 120.200 -0.025 0.000 2.371 45 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 45 E C 0.310 176.905 176.600 -0.009 0.000 1.012 45 E CA 0.300 56.688 56.400 -0.020 0.000 0.860 45 E CB -0.209 29.485 29.700 -0.011 0.000 0.811 45 E HN 0.346 nan 8.360 nan 0.000 0.502 46 R N 2.467 122.968 120.500 0.002 0.000 2.758 46 R HA 0.090 4.430 4.340 -0.000 0.000 0.263 46 R C -1.866 174.454 176.300 0.034 0.000 1.010 46 R CA -0.665 55.450 56.100 0.026 0.000 1.114 46 R CB -0.083 30.246 30.300 0.049 0.000 0.985 46 R HN 0.201 nan 8.270 nan 0.000 0.439 47 P HA 0.123 nan 4.420 nan 0.000 0.278 47 P C -1.598 175.778 177.300 0.127 0.000 1.266 47 P CA -0.159 62.978 63.100 0.062 0.000 0.807 47 P CB 0.775 32.493 31.700 0.031 0.000 1.094 48 Y N 0.690 120.970 120.300 -0.034 0.000 2.333 48 Y HA 0.216 4.766 4.550 -0.000 0.000 0.319 48 Y C -1.261 174.613 175.900 -0.043 0.000 1.200 48 Y CA -0.707 57.370 58.100 -0.039 0.000 1.084 48 Y CB 1.229 39.698 38.460 0.016 0.000 1.268 48 Y HN 0.351 nan 8.280 nan 0.000 0.422 49 D N 4.842 125.156 120.400 -0.144 0.000 2.837 49 D HA 0.164 4.803 4.640 -0.000 0.000 0.340 49 D C -0.989 175.177 176.300 -0.223 0.000 1.451 49 D CA -0.127 53.819 54.000 -0.090 0.000 0.798 49 D CB 0.336 41.085 40.800 -0.085 0.000 1.169 49 D HN 0.251 nan 8.370 nan 0.000 0.449 50 L N 1.383 122.362 121.223 -0.405 0.000 2.357 50 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 50 L C -1.322 175.480 176.870 -0.114 0.000 1.080 50 L CA -2.074 52.494 54.840 -0.452 0.000 0.803 50 L CB 1.379 42.867 42.059 -0.951 0.000 1.174 50 L HN -0.274 nan 8.230 nan 0.000 0.443 51 P HA -0.028 nan 4.420 nan 0.000 0.218 51 P C -0.574 176.724 177.300 -0.003 0.000 1.148 51 P CA 1.085 64.172 63.100 -0.022 0.000 0.822 51 P CB 0.212 31.913 31.700 0.001 0.000 0.784 52 T N -4.607 109.951 114.554 0.007 0.000 2.778 52 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 52 T C 0.722 175.379 174.700 -0.072 0.000 1.144 52 T CA -0.315 61.783 62.100 -0.004 0.000 1.010 52 T CB 1.398 70.313 68.868 0.078 0.000 1.325 52 T HN -0.112 nan 8.240 nan 0.000 0.515 53 T N -1.280 113.187 114.554 -0.145 0.000 3.014 53 T HA 0.295 4.644 4.350 -0.000 0.000 0.250 53 T C 0.943 175.804 174.700 0.268 0.000 1.060 53 T CA -0.271 61.680 62.100 -0.249 0.000 1.040 53 T CB -0.175 68.287 68.868 -0.677 0.000 0.971 53 T HN 0.691 nan 8.240 nan 0.000 0.497 54 I N 1.599 122.349 120.570 0.299 0.000 2.471 54 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 54 I C 0.877 177.382 176.117 0.646 0.000 1.079 54 I CA -0.494 61.026 61.300 0.366 0.000 1.398 54 I CB 1.244 39.391 38.000 0.245 0.000 1.403 54 I HN 0.203 nan 8.210 nan 0.000 0.530 55 M N 5.856 125.601 119.600 0.240 0.000 2.669 55 M HA 0.241 4.721 4.480 -0.000 0.000 0.248 55 M C -0.512 175.713 176.300 -0.126 0.000 1.382 55 M CA 0.478 55.608 55.300 -0.284 0.000 1.158 55 M CB 0.828 32.735 32.600 -1.155 0.000 1.371 55 M HN 0.559 nan 8.290 nan 0.000 0.540 56 T N 1.697 116.252 114.554 0.002 0.000 2.812 56 T HA 0.809 5.159 4.350 -0.000 0.000 0.282 56 T C -0.947 173.795 174.700 0.071 0.000 0.990 56 T CA -0.631 61.486 62.100 0.028 0.000 0.960 56 T CB 1.714 70.539 68.868 -0.070 0.000 0.948 56 T HN 0.339 nan 8.240 nan 0.000 0.438 57 A N 2.368 125.255 122.820 0.113 0.000 2.469 57 A HA 0.976 5.296 4.320 -0.000 0.000 0.299 57 A C -0.354 177.158 177.584 -0.120 0.000 1.098 57 A CA -0.892 51.103 52.037 -0.070 0.000 0.737 57 A CB 1.701 20.704 19.000 0.005 0.000 1.312 57 A HN 1.054 nan 8.150 nan 0.000 0.414 58 S N 0.089 115.602 115.700 -0.311 0.000 2.556 58 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 58 S C -1.287 173.130 174.600 -0.304 0.000 1.135 58 S CA -0.629 57.417 58.200 -0.258 0.000 0.858 58 S CB 0.987 64.041 63.200 -0.243 0.000 1.114 58 S HN 0.726 nan 8.310 nan 0.000 0.468 59 L N 2.960 123.981 121.223 -0.336 0.000 2.272 59 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 59 L C 0.100 176.454 176.870 -0.860 0.000 1.045 59 L CA -0.325 54.260 54.840 -0.425 0.000 0.842 59 L CB 1.091 42.910 42.059 -0.399 0.000 1.224 59 L HN 0.684 nan 8.230 nan 0.000 0.430 60 S N 0.752 116.205 115.700 -0.412 0.000 2.693 60 S HA 0.377 4.847 4.470 -0.000 0.000 0.276 60 S C -0.253 174.393 174.600 0.076 0.000 1.192 60 S CA -0.904 57.141 58.200 -0.258 0.000 0.994 60 S CB 1.694 64.814 63.200 -0.133 0.000 1.012 60 S HN 0.701 nan 8.310 nan 0.000 0.550 61 D N -0.091 120.455 120.400 0.243 0.000 2.481 61 D HA 0.396 5.036 4.640 -0.000 0.000 0.283 61 D C 1.564 177.969 176.300 0.174 0.000 1.192 61 D CA -0.185 54.020 54.000 0.341 0.000 1.100 61 D CB -0.832 40.189 40.800 0.368 0.000 1.166 61 D HN 0.478 nan 8.370 nan 0.000 0.584 62 G N -0.900 107.990 108.800 0.150 0.000 2.404 62 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 62 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 62 G C 1.297 176.235 174.900 0.065 0.000 1.174 62 G CA 0.491 45.649 45.100 0.097 0.000 0.780 62 G HN 0.287 nan 8.290 nan 0.000 0.537 63 L N 0.779 122.037 121.223 0.060 0.000 2.552 63 L HA 0.284 4.624 4.340 -0.000 0.000 0.227 63 L C 2.308 179.166 176.870 -0.021 0.000 1.146 63 L CA 0.886 55.733 54.840 0.011 0.000 0.858 63 L CB -0.550 41.501 42.059 -0.013 0.000 0.969 63 L HN 0.493 nan 8.230 nan 0.000 0.451 64 G N -1.827 106.969 108.800 -0.006 0.000 2.232 64 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 64 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 64 G C 0.409 175.269 174.900 -0.067 0.000 0.996 64 G CA -0.299 44.781 45.100 -0.034 0.000 0.626 64 G HN 0.298 nan 8.290 nan 0.000 0.509 65 E N 2.307 122.451 120.200 -0.093 0.000 2.415 65 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 65 E C -2.228 174.344 176.600 -0.047 0.000 1.016 65 E CA -1.059 55.256 56.400 -0.142 0.000 0.924 65 E CB 0.885 30.363 29.700 -0.370 0.000 0.961 65 E HN 0.280 nan 8.360 nan 0.000 0.459 66 P HA 0.031 nan 4.420 nan 0.000 0.275 66 P C -0.022 177.249 177.300 -0.049 0.000 1.228 66 P CA 0.014 63.010 63.100 -0.174 0.000 0.786 66 P CB 0.257 31.858 31.700 -0.166 0.000 0.927 67 F N 0.014 119.965 119.950 0.002 0.000 2.831 67 F HA 0.460 4.986 4.527 -0.000 0.000 0.334 67 F C -0.279 175.494 175.800 -0.045 0.000 1.071 67 F CA -0.227 57.773 58.000 0.000 0.000 1.172 67 F CB 0.386 39.402 39.000 0.027 0.000 1.054 67 F HN 0.059 nan 8.300 nan 0.000 0.572 68 L N 2.798 123.852 121.223 -0.283 0.000 2.401 68 L HA 0.653 4.992 4.340 -0.000 0.000 0.266 68 L C -1.805 174.975 176.870 -0.149 0.000 0.991 68 L CA -0.720 54.025 54.840 -0.157 0.000 0.818 68 L CB 2.397 44.349 42.059 -0.178 0.000 1.321 68 L HN 0.198 nan 8.230 nan 0.000 0.413 69 L N 4.031 125.221 121.223 -0.055 0.000 2.441 69 L HA 0.669 5.009 4.340 -0.000 0.000 0.270 69 L C -0.527 176.378 176.870 0.058 0.000 0.973 69 L CA -0.346 54.482 54.840 -0.021 0.000 0.842 69 L CB 1.931 43.973 42.059 -0.028 0.000 1.239 69 L HN 0.769 nan 8.230 nan 0.000 0.406 70 A N 3.085 125.983 122.820 0.130 0.000 2.365 70 A HA 0.869 5.188 4.320 -0.000 0.000 0.318 70 A C -1.482 176.285 177.584 0.305 0.000 1.091 70 A CA -0.459 51.733 52.037 0.258 0.000 0.763 70 A CB 1.390 20.619 19.000 0.383 0.000 1.248 70 A HN 0.688 nan 8.150 nan 0.000 0.442 71 D N 0.198 120.652 120.400 0.091 0.000 2.654 71 D HA 0.443 5.082 4.640 -0.000 0.000 0.231 71 D C -1.653 174.192 176.300 -0.758 0.000 1.239 71 D CA -0.335 53.459 54.000 -0.343 0.000 0.790 71 D CB 1.468 42.127 40.800 -0.236 0.000 1.480 71 D HN 0.681 nan 8.370 nan 0.000 0.442 72 V N 0.358 119.514 119.914 -1.263 0.000 2.919 72 V HA 0.630 4.750 4.120 -0.000 0.000 0.316 72 V C -0.338 175.432 176.094 -0.541 0.000 1.077 72 V CA -0.399 61.345 62.300 -0.927 0.000 0.977 72 V CB 1.901 32.981 31.823 -1.239 0.000 1.039 72 V HN 0.788 nan 8.190 nan 0.000 0.441 73 S N 6.591 122.103 115.700 -0.314 0.000 2.548 73 S HA 0.454 4.924 4.470 -0.000 0.000 0.277 73 S C -2.618 172.041 174.600 0.100 0.000 1.315 73 S CA -1.058 57.059 58.200 -0.139 0.000 1.050 73 S CB 0.700 63.846 63.200 -0.089 0.000 0.918 73 S HN 0.775 nan 8.310 nan 0.000 0.497 74 P HA -0.046 nan 4.420 nan 0.000 0.266 74 P C 0.867 178.365 177.300 0.331 0.000 1.186 74 P CA -0.177 63.153 63.100 0.384 0.000 0.767 74 P CB 0.500 32.334 31.700 0.224 0.000 0.820 75 R N 2.633 123.248 120.500 0.191 0.000 2.139 75 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 75 R C 1.304 177.556 176.300 -0.080 0.000 1.145 75 R CA 1.508 57.558 56.100 -0.084 0.000 0.976 75 R CB -0.978 29.025 30.300 -0.494 0.000 0.866 75 R HN 0.537 nan 8.270 nan 0.000 0.449 76 H N 0.147 119.267 119.070 0.084 0.000 2.524 76 H HA 0.404 4.959 4.556 -0.000 0.000 0.280 76 H C 0.426 175.794 175.328 0.066 0.000 1.018 76 H CA 0.412 56.498 56.048 0.063 0.000 1.165 76 H CB 0.240 30.039 29.762 0.061 0.000 1.411 76 H HN 0.399 nan 8.280 nan 0.000 0.569 77 A N 0.570 123.489 122.820 0.165 0.000 2.263 77 A HA 0.560 4.879 4.320 -0.000 0.000 0.318 77 A C -0.104 177.532 177.584 0.086 0.000 1.111 77 A CA -0.529 51.576 52.037 0.113 0.000 0.901 77 A CB 1.535 20.588 19.000 0.087 0.000 1.280 77 A HN 0.141 nan 8.150 nan 0.000 0.503 78 K N -1.199 119.240 120.400 0.064 0.000 2.328 78 K HA 0.642 4.962 4.320 -0.000 0.000 0.246 78 K C -1.147 175.483 176.600 0.050 0.000 0.955 78 K CA -0.655 55.666 56.287 0.055 0.000 0.817 78 K CB 0.956 33.485 32.500 0.050 0.000 1.208 78 K HN 0.645 nan 8.250 nan 0.000 0.432 79 L N 1.619 122.875 121.223 0.055 0.000 3.664 79 L HA -0.239 4.101 4.340 -0.000 0.000 0.560 79 L C -0.846 176.061 176.870 0.061 0.000 1.285 79 L CA 0.928 55.811 54.840 0.071 0.000 0.864 79 L CB -1.528 40.576 42.059 0.074 0.000 1.512 79 L HN 0.658 nan 8.230 nan 0.000 0.853 80 K N 2.059 122.484 120.400 0.041 0.000 2.382 80 K HA 0.540 4.860 4.320 -0.000 0.000 0.275 80 K C 0.703 177.277 176.600 -0.042 0.000 1.009 80 K CA -0.405 55.869 56.287 -0.022 0.000 0.970 80 K CB 0.752 33.219 32.500 -0.056 0.000 0.934 80 K HN 0.361 nan 8.250 nan 0.000 0.479 81 R N 2.775 123.185 120.500 -0.150 0.000 2.664 81 R HA 0.333 4.672 4.340 -0.000 0.000 0.266 81 R C -1.710 174.413 176.300 -0.296 0.000 1.046 81 R CA -0.715 55.241 56.100 -0.240 0.000 0.885 81 R CB 0.459 30.592 30.300 -0.278 0.000 1.254 81 R HN 0.750 nan 8.270 nan 0.000 0.465 82 I N 1.242 121.651 120.570 -0.268 0.000 2.359 82 I HA 0.701 4.871 4.170 -0.000 0.000 0.294 82 I C -0.529 175.474 176.117 -0.189 0.000 0.987 82 I CA -0.466 60.700 61.300 -0.223 0.000 1.225 82 I CB 1.772 39.737 38.000 -0.058 0.000 1.366 82 I HN 0.818 nan 8.210 nan 0.000 0.466 83 G N 7.780 116.468 108.800 -0.185 0.000 2.452 83 G HA2 0.624 4.584 3.960 -0.000 0.000 0.324 83 G HA3 0.624 4.584 3.960 -0.000 0.000 0.324 83 G C -1.348 173.553 174.900 0.003 0.000 1.214 83 G CA -0.698 44.297 45.100 -0.175 0.000 0.947 83 G HN 0.589 nan 8.290 nan 0.000 0.478 84 L N 1.584 122.836 121.223 0.048 0.000 2.346 84 L HA 0.716 5.056 4.340 -0.000 0.000 0.274 84 L C -0.050 176.856 176.870 0.060 0.000 1.007 84 L CA -1.081 53.810 54.840 0.086 0.000 0.818 84 L CB 2.273 44.397 42.059 0.109 0.000 1.284 84 L HN 0.325 nan 8.230 nan 0.000 0.424 85 R N 3.731 124.243 120.500 0.021 0.000 2.512 85 R HA 0.412 4.752 4.340 -0.000 0.000 0.291 85 R C -1.717 174.540 176.300 -0.071 0.000 1.097 85 R CA -0.555 55.524 56.100 -0.036 0.000 0.940 85 R CB 1.622 31.945 30.300 0.038 0.000 1.198 85 R HN 0.596 nan 8.270 nan 0.000 0.429 86 L N 6.792 127.943 121.223 -0.121 0.000 2.282 86 L HA 0.372 4.711 4.340 -0.000 0.000 0.287 86 L C -1.750 175.066 176.870 -0.091 0.000 1.075 86 L CA -1.778 53.014 54.840 -0.079 0.000 0.839 86 L CB 1.090 43.102 42.059 -0.079 0.000 1.219 86 L HN 0.265 nan 8.230 nan 0.000 0.434 87 P HA -0.029 nan 4.420 nan 0.000 0.267 87 P C 0.425 177.730 177.300 0.008 0.000 1.200 87 P CA -0.016 63.078 63.100 -0.010 0.000 0.772 87 P CB 0.972 32.678 31.700 0.010 0.000 0.855 88 R N 0.901 121.412 120.500 0.018 0.000 3.749 88 R HA -0.221 4.119 4.340 -0.000 0.000 0.476 88 R C 0.505 176.778 176.300 -0.044 0.000 0.814 88 R CA 1.281 57.402 56.100 0.034 0.000 1.494 88 R CB -2.033 28.326 30.300 0.099 0.000 2.164 88 R HN 0.627 nan 8.270 nan 0.000 0.473 89 A N 0.439 123.180 122.820 -0.132 0.000 2.606 89 A HA 0.278 4.598 4.320 -0.000 0.000 0.290 89 A C -0.077 177.159 177.584 -0.579 0.000 1.174 89 A CA 0.567 52.398 52.037 -0.345 0.000 0.958 89 A CB -0.166 18.691 19.000 -0.238 0.000 1.194 89 A HN 0.719 nan 8.150 nan 0.000 0.526 90 H N -1.144 117.900 119.070 -0.043 0.000 2.394 90 H HA -0.176 4.379 4.556 -0.000 0.000 0.322 90 H C -0.677 174.592 175.328 -0.098 0.000 1.012 90 H CA 0.927 56.956 56.048 -0.031 0.000 1.084 90 H CB -2.666 27.137 29.762 0.068 0.000 1.597 90 H HN 0.408 nan 8.280 nan 0.000 0.375 91 I N 2.490 122.904 120.570 -0.260 0.000 2.497 91 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 91 I C -0.316 175.605 176.117 -0.328 0.000 1.060 91 I CA -0.602 60.600 61.300 -0.164 0.000 1.071 91 I CB 1.278 39.212 38.000 -0.111 0.000 1.216 91 I HN 0.453 nan 8.210 nan 0.000 0.442 92 H N 6.582 125.711 119.070 0.100 0.000 2.547 92 H HA 0.506 5.061 4.556 -0.000 0.000 0.342 92 H C -1.212 174.212 175.328 0.161 0.000 1.048 92 H CA -0.870 55.254 56.048 0.127 0.000 1.204 92 H CB 2.896 32.750 29.762 0.152 0.000 1.493 92 H HN 0.238 nan 8.280 nan 0.000 0.511 93 L N 3.563 124.942 121.223 0.260 0.000 2.333 93 L HA 0.230 4.570 4.340 -0.000 0.000 0.280 93 L C -0.322 176.706 176.870 0.264 0.000 1.004 93 L CA -0.485 54.494 54.840 0.232 0.000 0.820 93 L CB 1.030 43.175 42.059 0.144 0.000 1.247 93 L HN 0.580 nan 8.230 nan 0.000 0.416 94 H N 2.308 121.402 119.070 0.039 0.000 2.595 94 H HA 0.732 5.288 4.556 -0.000 0.000 0.313 94 H C -0.275 174.970 175.328 -0.137 0.000 1.023 94 H CA -0.516 55.492 56.048 -0.066 0.000 1.218 94 H CB 1.446 31.168 29.762 -0.065 0.000 1.403 94 H HN 0.668 nan 8.280 nan 0.000 0.477 95 A N 4.793 127.548 122.820 -0.107 0.000 2.292 95 A HA 0.449 4.769 4.320 -0.000 0.000 0.319 95 A C -0.321 177.136 177.584 -0.213 0.000 1.206 95 A CA -0.553 51.450 52.037 -0.057 0.000 0.835 95 A CB 0.469 19.506 19.000 0.062 0.000 1.164 95 A HN 0.771 nan 8.150 nan 0.000 0.505 96 H N -0.128 119.011 119.070 0.115 0.000 2.994 96 H HA 0.514 5.069 4.556 -0.000 0.000 0.276 96 H C -1.590 173.846 175.328 0.180 0.000 1.575 96 H CA -0.098 56.016 56.048 0.109 0.000 1.583 96 H CB 1.289 31.102 29.762 0.084 0.000 1.735 96 H HN 0.670 nan 8.280 nan 0.000 0.901 97 Y N 0.529 120.926 120.300 0.162 0.000 2.361 97 Y HA 0.212 4.762 4.550 -0.000 0.000 0.328 97 Y C -1.116 174.826 175.900 0.071 0.000 1.044 97 Y CA -0.655 57.497 58.100 0.087 0.000 1.085 97 Y CB 1.285 39.769 38.460 0.040 0.000 1.194 97 Y HN 0.403 nan 8.280 nan 0.000 0.438 98 E N 7.402 127.254 120.200 -0.581 0.000 2.183 98 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 98 E C -2.750 173.461 176.600 -0.648 0.000 0.919 98 E CA -2.262 53.874 56.400 -0.441 0.000 0.781 98 E CB 1.844 31.418 29.700 -0.210 0.000 1.140 98 E HN 0.403 nan 8.360 nan 0.000 0.402 99 P HA -0.005 nan 4.420 nan 0.000 0.267 99 P C 0.832 178.040 177.300 -0.153 0.000 1.205 99 P CA 0.739 63.712 63.100 -0.212 0.000 0.765 99 P CB 0.678 32.334 31.700 -0.073 0.000 0.828 100 G N 3.800 112.543 108.800 -0.095 0.000 2.507 100 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.240 100 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.240 100 G C 1.298 176.173 174.900 -0.041 0.000 1.119 100 G CA 0.413 45.490 45.100 -0.038 0.000 0.664 100 G HN 0.472 nan 8.290 nan 0.000 0.516 101 K N 1.056 121.403 120.400 -0.088 0.000 2.005 101 K HA 0.409 4.729 4.320 -0.000 0.000 0.206 101 K C 1.726 178.307 176.600 -0.031 0.000 1.044 101 K CA 1.946 58.201 56.287 -0.055 0.000 0.942 101 K CB -0.717 31.745 32.500 -0.063 0.000 0.727 101 K HN 1.722 nan 8.250 nan 0.000 0.439 102 G N 0.301 109.034 108.800 -0.113 0.000 2.265 102 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.246 102 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.246 102 G C -1.718 173.246 174.900 0.107 0.000 1.299 102 G CA -0.436 44.689 45.100 0.042 0.000 1.117 102 G HN 0.144 nan 8.290 nan 0.000 0.485 103 L N 1.316 122.708 121.223 0.281 0.000 2.315 103 L HA 0.653 4.993 4.340 -0.000 0.000 0.283 103 L C 0.639 177.633 176.870 0.206 0.000 1.089 103 L CA -0.141 54.876 54.840 0.296 0.000 0.833 103 L CB 0.848 43.075 42.059 0.280 0.000 1.170 103 L HN 1.505 nan 8.230 nan 0.000 0.442 104 V N 1.598 121.623 119.914 0.184 0.000 2.876 104 V HA 0.729 4.848 4.120 -0.000 0.000 0.312 104 V C -0.010 176.194 176.094 0.183 0.000 1.085 104 V CA -0.023 62.372 62.300 0.158 0.000 0.945 104 V CB 1.796 33.687 31.823 0.112 0.000 1.017 104 V HN 0.803 nan 8.190 nan 0.000 0.428 105 T N 0.816 115.470 114.554 0.167 0.000 3.355 105 T HA 0.723 5.073 4.350 -0.000 0.000 0.376 105 T C 0.911 175.710 174.700 0.166 0.000 1.683 105 T CA 0.538 62.745 62.100 0.178 0.000 1.269 105 T CB -0.201 68.759 68.868 0.154 0.000 1.158 105 T HN 2.463 nan 8.240 nan 0.000 0.703 106 G N 3.763 112.680 108.800 0.195 0.000 2.972 106 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 106 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 106 G C 0.656 175.601 174.900 0.076 0.000 1.506 106 G CA 0.107 45.278 45.100 0.118 0.000 1.016 106 G HN 0.591 nan 8.290 nan 0.000 0.563 107 K N -0.161 120.275 120.400 0.059 0.000 2.335 107 K HA 0.374 4.694 4.320 -0.000 0.000 0.195 107 K C 0.474 177.105 176.600 0.051 0.000 1.058 107 K CA 0.044 56.356 56.287 0.042 0.000 0.988 107 K CB 0.626 33.143 32.500 0.028 0.000 0.880 107 K HN 0.289 nan 8.250 nan 0.000 0.513 108 I N 3.231 123.841 120.570 0.066 0.000 2.441 108 I HA 0.098 4.267 4.170 -0.000 0.000 0.287 108 I C -2.408 173.764 176.117 0.092 0.000 1.049 108 I CA -2.673 58.670 61.300 0.071 0.000 1.381 108 I CB 0.392 38.435 38.000 0.072 0.000 1.409 108 I HN -0.115 nan 8.210 nan 0.000 0.523 109 P HA 0.137 nan 4.420 nan 0.000 0.275 109 P C -0.732 176.653 177.300 0.143 0.000 1.228 109 P CA -0.437 62.730 63.100 0.112 0.000 0.786 109 P CB 0.625 32.381 31.700 0.093 0.000 0.927 110 L N 3.715 125.054 121.223 0.194 0.000 2.360 110 L HA 0.333 4.673 4.340 -0.000 0.000 0.265 110 L C -0.091 176.965 176.870 0.310 0.000 1.066 110 L CA -0.132 54.862 54.840 0.257 0.000 0.929 110 L CB -0.826 41.412 42.059 0.298 0.000 1.306 110 L HN 0.369 nan 8.230 nan 0.000 0.434 111 T N -0.736 113.931 114.554 0.187 0.000 2.918 111 T HA 0.262 4.612 4.350 -0.000 0.000 0.283 111 T C 1.124 175.711 174.700 -0.188 0.000 1.001 111 T CA -0.567 61.565 62.100 0.053 0.000 1.041 111 T CB 1.366 70.237 68.868 0.005 0.000 1.028 111 T HN 0.536 nan 8.240 nan 0.000 0.511 112 K N 0.402 120.345 120.400 -0.762 0.000 2.127 112 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 112 K C 1.910 178.364 176.600 -0.243 0.000 1.047 112 K CA 1.733 57.358 56.287 -1.104 0.000 0.927 112 K CB -0.053 31.683 32.500 -1.273 0.000 0.716 112 K HN 0.637 nan 8.250 nan 0.000 0.450 113 E N 0.363 120.453 120.200 -0.184 0.000 2.007 113 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 113 E C 2.098 178.755 176.600 0.095 0.000 0.999 113 E CA 1.180 57.549 56.400 -0.051 0.000 0.811 113 E CB -0.406 29.259 29.700 -0.059 0.000 0.762 113 E HN 0.366 nan 8.360 nan 0.000 0.450 114 R N -0.052 120.502 120.500 0.090 0.000 2.103 114 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 114 R C 2.412 178.814 176.300 0.171 0.000 1.142 114 R CA 1.421 57.593 56.100 0.120 0.000 0.960 114 R CB -0.458 29.915 30.300 0.122 0.000 0.858 114 R HN 0.134 nan 8.270 nan 0.000 0.439 115 F N 0.429 120.444 119.950 0.107 0.000 2.046 115 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 115 F C 1.782 177.624 175.800 0.071 0.000 1.123 115 F CA 1.772 59.847 58.000 0.125 0.000 1.199 115 F CB -0.556 38.588 39.000 0.239 0.000 0.972 115 F HN -0.046 nan 8.300 nan 0.000 0.474 116 F N 0.576 120.656 119.950 0.217 0.000 2.192 116 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 116 F C 2.486 178.292 175.800 0.011 0.000 1.079 116 F CA 1.359 59.440 58.000 0.136 0.000 1.303 116 F CB -1.296 37.811 39.000 0.179 0.000 1.024 116 F HN 0.115 nan 8.300 nan 0.000 0.494 117 A N -0.176 122.744 122.820 0.167 0.000 1.845 117 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 117 A C 2.118 179.680 177.584 -0.037 0.000 1.195 117 A CA 1.635 53.714 52.037 0.070 0.000 0.616 117 A CB -1.216 17.818 19.000 0.057 0.000 0.832 117 A HN 0.308 nan 8.150 nan 0.000 0.443 118 L N -0.029 121.123 121.223 -0.117 0.000 2.013 118 L HA -0.170 4.169 4.340 -0.000 0.000 0.212 118 L C 2.719 179.428 176.870 -0.268 0.000 1.073 118 L CA 2.435 57.159 54.840 -0.193 0.000 0.753 118 L CB -0.981 40.924 42.059 -0.256 0.000 0.890 118 L HN 0.395 nan 8.230 nan 0.000 0.432 119 A N -0.992 121.546 122.820 -0.470 0.000 1.892 119 A HA -0.269 4.050 4.320 -0.000 0.000 0.218 119 A C 2.106 179.533 177.584 -0.263 0.000 1.188 119 A CA 2.070 53.787 52.037 -0.535 0.000 0.631 119 A CB -0.934 17.399 19.000 -1.112 0.000 0.822 119 A HN 0.572 nan 8.150 nan 0.000 0.447 120 D N -0.627 119.713 120.400 -0.101 0.000 2.078 120 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 120 D C 2.234 178.511 176.300 -0.040 0.000 0.990 120 D CA 1.100 55.136 54.000 0.061 0.000 0.827 120 D CB -0.312 40.568 40.800 0.133 0.000 0.975 120 D HN 0.275 nan 8.370 nan 0.000 0.451 121 R N 0.869 121.339 120.500 -0.050 0.000 2.134 121 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 121 R C 2.193 178.439 176.300 -0.090 0.000 1.143 121 R CA 1.370 57.434 56.100 -0.060 0.000 0.957 121 R CB -0.942 29.326 30.300 -0.054 0.000 0.867 121 R HN 0.174 nan 8.270 nan 0.000 0.441 122 A N 1.202 123.962 122.820 -0.100 0.000 1.855 122 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 122 A C 2.339 179.760 177.584 -0.271 0.000 1.191 122 A CA 1.326 53.307 52.037 -0.093 0.000 0.613 122 A CB -0.556 18.463 19.000 0.032 0.000 0.829 122 A HN 0.257 nan 8.150 nan 0.000 0.442 123 R N 0.009 120.224 120.500 -0.475 0.000 2.096 123 R HA -0.204 4.135 4.340 -0.000 0.000 0.240 123 R C 2.030 178.060 176.300 -0.451 0.000 1.139 123 R CA 2.064 57.620 56.100 -0.908 0.000 0.952 123 R CB -0.317 29.655 30.300 -0.547 0.000 0.854 123 R HN 0.721 nan 8.270 nan 0.000 0.436 124 E N -0.758 119.302 120.200 -0.233 0.000 2.107 124 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 124 E C 1.735 178.251 176.600 -0.140 0.000 0.982 124 E CA 1.097 57.409 56.400 -0.146 0.000 0.809 124 E CB 0.024 29.673 29.700 -0.084 0.000 0.756 124 E HN 0.455 nan 8.360 nan 0.000 0.459 125 A N 0.310 123.046 122.820 -0.141 0.000 2.095 125 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 125 A C 1.892 179.392 177.584 -0.139 0.000 1.162 125 A CA 0.247 52.210 52.037 -0.123 0.000 0.753 125 A CB 0.183 19.125 19.000 -0.097 0.000 0.840 125 A HN 0.118 nan 8.150 nan 0.000 0.468 126 L N -1.110 120.030 121.223 -0.138 0.000 2.701 126 L HA 0.346 4.686 4.340 -0.000 0.000 0.238 126 L C 1.047 177.943 176.870 0.044 0.000 1.106 126 L CA 0.004 54.809 54.840 -0.057 0.000 0.898 126 L CB 0.387 42.469 42.059 0.039 0.000 1.188 126 L HN 0.324 nan 8.230 nan 0.000 0.508 127 A N -0.783 122.000 122.820 -0.061 0.000 2.401 127 A HA 0.239 4.559 4.320 -0.000 0.000 0.259 127 A C 0.220 177.890 177.584 0.142 0.000 1.103 127 A CA -0.073 52.028 52.037 0.108 0.000 0.789 127 A CB 0.126 19.073 19.000 -0.089 0.000 1.035 127 A HN 0.209 nan 8.150 nan 0.000 0.491 128 F N 1.391 121.358 119.950 0.029 0.000 2.387 128 F HA 0.388 4.915 4.527 -0.000 0.000 0.294 128 F C 1.420 177.229 175.800 0.015 0.000 1.093 128 F CA 1.074 59.086 58.000 0.019 0.000 1.420 128 F CB -0.108 38.910 39.000 0.030 0.000 1.086 128 F HN 0.686 nan 8.300 nan 0.000 0.531 129 A N 0.000 122.949 122.820 0.214 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.111 52.037 0.123 0.000 0.836 129 A CB 0.000 19.069 19.000 0.115 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486