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 2acz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRNVKKQRP VNLDLQTIRF PITAIASILH RVSGVITFVA VGILLWLLGT DATA SEQUENCE SLSSPEGFEQ ASAIMGSFFV KFIMWGILTA LAYHVVVGIR HMMMDFGYLE DATA SEQUENCE ETFEAGKRSA KISFVITVVL SLLAGVLVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 I N 1.808 122.378 120.570 0.001 0.000 4.875 2 I HA 0.408 4.578 4.170 0.000 0.000 0.158 2 I C -0.102 176.015 176.117 0.001 0.000 1.419 2 I CA -0.572 60.729 61.300 0.001 0.000 1.084 2 I CB 0.170 38.170 38.000 0.001 0.000 1.724 2 I HN 0.703 nan 8.210 nan 0.000 0.854 3 R N 1.808 122.308 120.500 0.000 0.000 2.278 3 R HA 0.312 4.652 4.340 0.000 0.000 0.322 3 R C -0.574 175.726 176.300 0.000 0.000 1.058 3 R CA -0.024 56.076 56.100 0.000 0.000 0.991 3 R CB 0.182 30.483 30.300 0.000 0.000 1.140 3 R HN 0.743 nan 8.270 nan 0.000 0.518 4 N N 0.991 119.691 118.700 0.000 0.000 2.921 4 N HA -0.151 4.589 4.740 0.000 0.000 0.248 4 N C -1.581 173.930 175.510 0.000 0.000 1.118 4 N CA -0.005 53.045 53.050 0.000 0.000 0.740 4 N CB -0.069 38.418 38.487 0.000 0.000 1.091 4 N HN 0.184 nan 8.380 nan 0.000 0.553 5 V N 1.067 120.981 119.914 0.000 0.000 2.674 5 V HA 0.234 4.354 4.120 0.000 0.000 0.279 5 V C -0.125 175.969 176.094 0.001 0.000 1.051 5 V CA -0.708 61.592 62.300 0.000 0.000 0.912 5 V CB 1.559 33.382 31.823 0.000 0.000 1.044 5 V HN 0.153 nan 8.190 nan 0.000 0.464 6 K N 3.358 123.759 120.400 0.001 0.000 2.139 6 K HA 0.713 5.033 4.320 0.000 0.000 0.243 6 K C -0.759 175.841 176.600 0.001 0.000 0.983 6 K CA -0.564 55.723 56.287 0.001 0.000 0.890 6 K CB 1.109 33.610 32.500 0.001 0.000 1.090 6 K HN 0.606 nan 8.250 nan 0.000 0.445 7 K N 1.574 121.975 120.400 0.001 0.000 6.462 7 K HA -0.192 4.128 4.320 0.000 0.000 0.732 7 K C -1.206 175.395 176.600 0.001 0.000 2.476 7 K CA 0.406 56.694 56.287 0.001 0.000 1.838 7 K CB -0.337 32.163 32.500 0.001 0.000 2.513 7 K HN 0.752 nan 8.250 nan 0.000 0.198 8 Q N 3.512 123.313 119.800 0.002 0.000 2.285 8 Q HA 0.286 4.626 4.340 0.000 0.000 0.269 8 Q C -0.881 175.120 176.000 0.002 0.000 1.030 8 Q CA -0.915 54.889 55.803 0.002 0.000 0.788 8 Q CB 1.460 30.199 28.738 0.002 0.000 1.266 8 Q HN 0.434 nan 8.270 nan 0.000 0.438 9 R N 3.018 123.519 120.500 0.002 0.000 2.679 9 R HA 0.217 4.557 4.340 0.000 0.000 0.268 9 R C -2.026 174.276 176.300 0.003 0.000 1.044 9 R CA -0.907 55.194 56.100 0.002 0.000 1.105 9 R CB -0.199 30.102 30.300 0.001 0.000 0.989 9 R HN 0.461 nan 8.270 nan 0.000 0.447 10 P HA 0.199 nan 4.420 nan 0.000 0.276 10 P C -1.080 176.223 177.300 0.005 0.000 1.252 10 P CA -0.453 62.650 63.100 0.004 0.000 0.802 10 P CB 0.806 32.509 31.700 0.004 0.000 1.035 11 V N 1.348 121.265 119.914 0.006 0.000 2.760 11 V HA 0.282 4.402 4.120 0.000 0.000 0.309 11 V C -0.344 175.755 176.094 0.009 0.000 1.077 11 V CA -0.745 61.559 62.300 0.007 0.000 0.910 11 V CB 1.963 33.790 31.823 0.008 0.000 1.008 11 V HN 0.514 nan 8.190 nan 0.000 0.424 12 N N 4.527 123.231 118.700 0.007 0.000 2.399 12 N HA 0.298 5.038 4.740 0.000 0.000 0.259 12 N C -0.332 175.188 175.510 0.016 0.000 1.160 12 N CA 0.260 53.316 53.050 0.010 0.000 0.946 12 N CB 0.367 38.857 38.487 0.005 0.000 1.156 12 N HN 0.721 nan 8.380 nan 0.000 0.489 13 L N 1.969 123.207 121.223 0.024 0.000 3.431 13 L HA 0.200 4.540 4.340 0.000 0.000 0.316 13 L C -0.197 176.704 176.870 0.052 0.000 1.305 13 L CA -0.228 54.634 54.840 0.038 0.000 0.995 13 L CB 0.381 42.461 42.059 0.035 0.000 1.411 13 L HN 0.459 nan 8.230 nan 0.000 0.610 14 D N 1.531 121.960 120.400 0.048 0.000 2.359 14 D HA 0.067 4.707 4.640 0.000 0.000 0.250 14 D C 1.257 177.611 176.300 0.091 0.000 1.264 14 D CA -0.047 53.986 54.000 0.055 0.000 0.911 14 D CB 1.014 41.839 40.800 0.043 0.000 1.056 14 D HN 0.282 nan 8.370 nan 0.000 0.499 15 L N 2.926 124.215 121.223 0.110 0.000 2.353 15 L HA -0.186 4.154 4.340 0.000 0.000 0.220 15 L C 2.013 178.988 176.870 0.176 0.000 1.133 15 L CA 0.841 55.793 54.840 0.187 0.000 0.798 15 L CB -0.179 41.958 42.059 0.130 0.000 0.922 15 L HN 0.380 nan 8.230 nan 0.000 0.445 16 Q N -1.123 118.737 119.800 0.100 0.000 2.389 16 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 16 Q C 2.098 178.156 176.000 0.097 0.000 0.944 16 Q CA 1.148 56.999 55.803 0.080 0.000 0.908 16 Q CB 0.123 28.887 28.738 0.044 0.000 1.002 16 Q HN 0.355 nan 8.270 nan 0.000 0.493 17 T N 0.618 115.230 114.554 0.096 0.000 2.809 17 T HA 0.055 4.405 4.350 0.000 0.000 0.260 17 T C 0.831 175.583 174.700 0.087 0.000 1.039 17 T CA 0.439 62.584 62.100 0.074 0.000 1.141 17 T CB 0.051 68.950 68.868 0.052 0.000 0.869 17 T HN 0.112 nan 8.240 nan 0.000 0.437 18 I N 2.015 122.657 120.570 0.119 0.000 2.754 18 I HA 0.132 4.302 4.170 0.000 0.000 0.285 18 I C 0.683 176.898 176.117 0.163 0.000 1.166 18 I CA -0.229 61.104 61.300 0.055 0.000 1.417 18 I CB 0.523 38.488 38.000 -0.059 0.000 1.382 18 I HN 0.089 nan 8.210 nan 0.000 0.588 19 R N 6.053 126.556 120.500 0.006 0.000 2.338 19 R HA 0.427 4.767 4.340 0.000 0.000 0.317 19 R C -1.833 174.480 176.300 0.022 0.000 0.968 19 R CA -0.476 55.700 56.100 0.127 0.000 0.849 19 R CB 0.820 31.158 30.300 0.064 0.000 1.128 19 R HN 0.278 nan 8.270 nan 0.000 0.448 20 F N 4.667 124.647 119.950 0.050 0.000 2.436 20 F HA 0.464 4.991 4.527 0.000 0.000 0.340 20 F C -1.569 174.290 175.800 0.098 0.000 1.113 20 F CA -2.563 55.478 58.000 0.067 0.000 1.022 20 F CB 1.051 40.090 39.000 0.065 0.000 1.128 20 F HN 0.475 nan 8.300 nan 0.000 0.466 21 P HA 0.190 nan 4.420 nan 0.000 0.273 21 P C 1.319 178.779 177.300 0.266 0.000 1.250 21 P CA -0.360 62.909 63.100 0.282 0.000 0.793 21 P CB 0.917 32.834 31.700 0.362 0.000 1.011 22 I N 0.324 121.025 120.570 0.219 0.000 2.315 22 I HA -0.220 3.950 4.170 0.000 0.000 0.248 22 I C 1.752 178.008 176.117 0.231 0.000 1.117 22 I CA 1.911 63.343 61.300 0.220 0.000 1.404 22 I CB -0.307 37.797 38.000 0.174 0.000 1.071 22 I HN 0.471 nan 8.210 nan 0.000 0.419 23 T N -0.974 113.685 114.554 0.176 0.000 2.881 23 T HA -0.090 4.260 4.350 0.000 0.000 0.270 23 T C 1.799 176.614 174.700 0.192 0.000 1.068 23 T CA 1.007 63.195 62.100 0.145 0.000 1.131 23 T CB -0.492 68.470 68.868 0.156 0.000 0.871 23 T HN 0.395 nan 8.240 nan 0.000 0.479 24 A N 1.611 124.577 122.820 0.242 0.000 1.930 24 A HA 0.220 4.540 4.320 0.000 0.000 0.215 24 A C 2.306 180.034 177.584 0.240 0.000 1.176 24 A CA 0.786 52.981 52.037 0.263 0.000 0.632 24 A CB -0.428 18.794 19.000 0.370 0.000 0.819 24 A HN 0.466 nan 8.150 nan 0.000 0.445 25 I N 0.354 121.065 120.570 0.235 0.000 2.394 25 I HA -0.185 3.985 4.170 0.000 0.000 0.251 25 I C 2.824 179.097 176.117 0.261 0.000 1.136 25 I CA 1.225 62.630 61.300 0.176 0.000 1.425 25 I CB -1.725 36.359 38.000 0.140 0.000 1.079 25 I HN 0.337 nan 8.210 nan 0.000 0.425 26 A N 1.322 124.375 122.820 0.389 0.000 1.877 26 A HA -0.212 4.108 4.320 0.000 0.000 0.216 26 A C 2.612 180.427 177.584 0.385 0.000 1.186 26 A CA 2.540 54.886 52.037 0.514 0.000 0.620 26 A CB -0.856 18.324 19.000 0.300 0.000 0.822 26 A HN 0.544 nan 8.150 nan 0.000 0.443 27 S N -0.264 115.586 115.700 0.249 0.000 2.345 27 S HA -0.146 4.324 4.470 0.000 0.000 0.219 27 S C 1.895 176.632 174.600 0.228 0.000 1.031 27 S CA 1.270 59.617 58.200 0.246 0.000 0.984 27 S CB -0.707 62.613 63.200 0.201 0.000 0.874 27 S HN 0.429 nan 8.310 nan 0.000 0.451 28 I N 2.448 123.113 120.570 0.158 0.000 2.185 28 I HA -0.147 4.023 4.170 0.000 0.000 0.246 28 I C 2.221 178.348 176.117 0.017 0.000 1.088 28 I CA 1.148 62.495 61.300 0.079 0.000 1.347 28 I CB -0.709 37.310 38.000 0.031 0.000 1.041 28 I HN 0.385 nan 8.210 nan 0.000 0.415 29 L N -0.779 120.444 121.223 -0.001 0.000 2.093 29 L HA -0.255 4.085 4.340 0.000 0.000 0.208 29 L C 2.650 179.319 176.870 -0.335 0.000 1.085 29 L CA 1.725 56.433 54.840 -0.220 0.000 0.755 29 L CB -1.034 40.840 42.059 -0.309 0.000 0.904 29 L HN 0.445 nan 8.230 nan 0.000 0.435 30 H N 0.647 119.609 119.070 -0.181 0.000 2.319 30 H HA -0.246 4.310 4.556 0.000 0.000 0.299 30 H C 2.528 177.905 175.328 0.082 0.000 1.092 30 H CA 2.106 58.192 56.048 0.063 0.000 1.302 30 H CB 0.242 30.185 29.762 0.303 0.000 1.373 30 H HN 0.217 nan 8.280 nan 0.000 0.497 31 R N 0.384 120.884 120.500 0.000 0.000 2.070 31 R HA -0.113 4.227 4.340 0.000 0.000 0.232 31 R C 2.465 178.660 176.300 -0.175 0.000 1.138 31 R CA 1.798 57.840 56.100 -0.095 0.000 0.936 31 R CB -0.416 29.878 30.300 -0.010 0.000 0.839 31 R HN 0.146 nan 8.270 nan 0.000 0.429 32 V N 1.463 121.288 119.914 -0.148 0.000 2.324 32 V HA -0.302 3.818 4.120 0.000 0.000 0.250 32 V C 2.438 178.404 176.094 -0.213 0.000 1.060 32 V CA 2.224 64.428 62.300 -0.159 0.000 1.042 32 V CB -0.640 31.095 31.823 -0.146 0.000 0.650 32 V HN 0.635 nan 8.190 nan 0.000 0.450 33 S N 0.718 116.247 115.700 -0.285 0.000 2.382 33 S HA -0.104 4.366 4.470 0.000 0.000 0.228 33 S C 2.109 176.460 174.600 -0.416 0.000 1.027 33 S CA 1.226 59.247 58.200 -0.299 0.000 0.991 33 S CB -0.997 62.047 63.200 -0.260 0.000 0.823 33 S HN 0.575 nan 8.310 nan 0.000 0.469 34 G N 2.011 110.437 108.800 -0.624 0.000 2.459 34 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 34 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 34 G C 1.438 176.157 174.900 -0.301 0.000 1.183 34 G CA 1.168 45.834 45.100 -0.724 0.000 0.776 34 G HN 0.484 nan 8.290 nan 0.000 0.552 35 V N 0.749 120.545 119.914 -0.197 0.000 2.490 35 V HA -0.136 3.984 4.120 0.000 0.000 0.250 35 V C 2.721 178.819 176.094 0.007 0.000 1.061 35 V CA 1.236 63.500 62.300 -0.061 0.000 1.064 35 V CB -0.361 31.423 31.823 -0.064 0.000 0.670 35 V HN 0.259 nan 8.190 nan 0.000 0.461 36 I N 0.483 121.006 120.570 -0.078 0.000 2.233 36 I HA -0.169 4.001 4.170 0.000 0.000 0.243 36 I C 2.563 178.642 176.117 -0.063 0.000 1.093 36 I CA 1.893 63.151 61.300 -0.070 0.000 1.380 36 I CB -0.872 37.061 38.000 -0.111 0.000 1.067 36 I HN 0.258 nan 8.210 nan 0.000 0.413 37 T N 0.787 115.286 114.554 -0.091 0.000 2.788 37 T HA -0.220 4.130 4.350 0.000 0.000 0.268 37 T C 1.777 176.472 174.700 -0.008 0.000 1.044 37 T CA 1.488 63.548 62.100 -0.066 0.000 1.139 37 T CB -0.609 68.206 68.868 -0.089 0.000 0.867 37 T HN 0.281 nan 8.240 nan 0.000 0.454 38 F N 2.456 122.338 119.950 -0.115 0.000 2.069 38 F HA -0.164 4.363 4.527 0.000 0.000 0.298 38 F C 2.207 177.973 175.800 -0.057 0.000 1.113 38 F CA 0.955 58.908 58.000 -0.079 0.000 1.214 38 F CB -0.887 38.062 39.000 -0.085 0.000 0.978 38 F HN -0.058 nan 8.300 nan 0.000 0.474 39 V N 0.931 120.657 119.914 -0.314 0.000 2.407 39 V HA -0.291 3.829 4.120 0.000 0.000 0.248 39 V C 2.830 178.766 176.094 -0.264 0.000 1.055 39 V CA 1.667 63.730 62.300 -0.395 0.000 1.049 39 V CB -1.704 30.019 31.823 -0.168 0.000 0.662 39 V HN 0.565 nan 8.190 nan 0.000 0.455 40 A N 0.078 122.802 122.820 -0.160 0.000 1.903 40 A HA -0.237 4.083 4.320 0.000 0.000 0.219 40 A C 2.407 179.931 177.584 -0.099 0.000 1.191 40 A CA 2.470 54.441 52.037 -0.110 0.000 0.638 40 A CB -0.908 18.043 19.000 -0.083 0.000 0.823 40 A HN 0.354 nan 8.150 nan 0.000 0.451 41 V N -0.077 119.770 119.914 -0.112 0.000 2.380 41 V HA -0.244 3.876 4.120 0.000 0.000 0.251 41 V C 2.784 178.831 176.094 -0.078 0.000 1.063 41 V CA 2.042 64.295 62.300 -0.077 0.000 1.055 41 V CB -1.586 30.198 31.823 -0.065 0.000 0.657 41 V HN 0.667 nan 8.190 nan 0.000 0.455 42 G N 0.102 108.814 108.800 -0.147 0.000 2.459 42 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 42 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 42 G C 1.540 176.436 174.900 -0.007 0.000 1.183 42 G CA 1.253 46.290 45.100 -0.105 0.000 0.776 42 G HN 0.494 nan 8.290 nan 0.000 0.552 43 I N 0.468 121.023 120.570 -0.026 0.000 2.163 43 I HA -0.177 3.993 4.170 0.000 0.000 0.243 43 I C 2.784 178.984 176.117 0.137 0.000 1.085 43 I CA 0.843 62.175 61.300 0.054 0.000 1.347 43 I CB -0.349 37.646 38.000 -0.008 0.000 1.044 43 I HN 0.132 nan 8.210 nan 0.000 0.408 44 L N 0.205 121.459 121.223 0.052 0.000 2.046 44 L HA -0.221 4.119 4.340 0.000 0.000 0.208 44 L C 2.580 179.473 176.870 0.038 0.000 1.077 44 L CA 1.293 56.157 54.840 0.039 0.000 0.747 44 L CB -0.490 41.570 42.059 0.003 0.000 0.896 44 L HN 0.297 nan 8.230 nan 0.000 0.432 45 L N -1.610 119.638 121.223 0.042 0.000 2.083 45 L HA -0.237 4.103 4.340 0.000 0.000 0.209 45 L C 2.437 179.338 176.870 0.052 0.000 1.083 45 L CA 1.278 56.136 54.840 0.031 0.000 0.752 45 L CB -0.492 41.584 42.059 0.028 0.000 0.899 45 L HN 0.433 nan 8.230 nan 0.000 0.433 46 W N 0.782 122.053 121.300 -0.049 0.000 2.355 46 W HA -0.222 4.438 4.660 0.000 0.000 0.309 46 W C 2.197 178.691 176.519 -0.042 0.000 1.206 46 W CA 1.454 58.773 57.345 -0.043 0.000 1.284 46 W CB -0.318 29.114 29.460 -0.046 0.000 1.145 46 W HN -0.049 nan 8.180 nan 0.000 0.502 47 L N 0.085 121.241 121.223 -0.112 0.000 2.046 47 L HA -0.207 4.133 4.340 0.000 0.000 0.208 47 L C 2.530 179.218 176.870 -0.304 0.000 1.077 47 L CA 1.246 55.885 54.840 -0.334 0.000 0.747 47 L CB -1.100 40.919 42.059 -0.067 0.000 0.896 47 L HN 0.095 nan 8.230 nan 0.000 0.432 48 L N -0.216 120.909 121.223 -0.163 0.000 2.131 48 L HA -0.076 4.264 4.340 0.000 0.000 0.210 48 L C 2.210 178.990 176.870 -0.149 0.000 1.092 48 L CA 1.985 56.751 54.840 -0.124 0.000 0.759 48 L CB -1.047 40.975 42.059 -0.061 0.000 0.903 48 L HN 0.153 nan 8.230 nan 0.000 0.435 49 G N -1.730 106.952 108.800 -0.196 0.000 2.414 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 49 G C 1.423 176.176 174.900 -0.246 0.000 1.188 49 G CA 1.101 46.087 45.100 -0.191 0.000 0.783 49 G HN 0.405 nan 8.290 nan 0.000 0.537 50 T N 1.506 115.799 114.554 -0.434 0.000 2.684 50 T HA -0.151 4.199 4.350 0.000 0.000 0.267 50 T C 2.810 177.366 174.700 -0.239 0.000 1.036 50 T CA 1.636 63.495 62.100 -0.402 0.000 1.148 50 T CB -0.447 68.029 68.868 -0.654 0.000 0.863 50 T HN 0.250 nan 8.240 nan 0.000 0.436 51 S N 1.492 117.043 115.700 -0.249 0.000 2.378 51 S HA -0.114 4.356 4.470 0.000 0.000 0.229 51 S C 1.924 176.550 174.600 0.045 0.000 1.052 51 S CA 1.368 59.481 58.200 -0.145 0.000 1.084 51 S CB -0.517 62.594 63.200 -0.148 0.000 0.950 51 S HN 0.397 nan 8.310 nan 0.000 0.440 52 L N 1.570 122.796 121.223 0.004 0.000 2.509 52 L HA 0.065 4.405 4.340 0.000 0.000 0.222 52 L C 2.487 179.365 176.870 0.013 0.000 1.123 52 L CA 0.647 55.507 54.840 0.034 0.000 0.856 52 L CB -0.584 41.481 42.059 0.010 0.000 0.985 52 L HN 0.392 nan 8.230 nan 0.000 0.456 53 S N -0.227 115.463 115.700 -0.017 0.000 2.407 53 S HA -0.128 4.342 4.470 0.000 0.000 0.235 53 S C 0.788 175.386 174.600 -0.002 0.000 1.036 53 S CA 0.842 59.030 58.200 -0.020 0.000 1.013 53 S CB -0.288 62.885 63.200 -0.044 0.000 0.820 53 S HN 0.593 nan 8.310 nan 0.000 0.476 54 S N -1.788 113.922 115.700 0.017 0.000 2.684 54 S HA 0.271 4.741 4.470 0.000 0.000 0.268 54 S C -3.077 171.551 174.600 0.047 0.000 0.982 54 S CA -0.698 57.513 58.200 0.018 0.000 0.949 54 S CB 0.288 63.492 63.200 0.007 0.000 1.213 54 S HN 0.052 nan 8.310 nan 0.000 0.468 55 P HA 0.006 nan 4.420 nan 0.000 0.216 55 P C 1.029 178.378 177.300 0.081 0.000 1.153 55 P CA 1.612 64.738 63.100 0.043 0.000 0.848 55 P CB -0.091 31.608 31.700 -0.003 0.000 0.787 56 E N -0.629 119.598 120.200 0.045 0.000 2.160 56 E HA -0.116 4.234 4.350 0.000 0.000 0.195 56 E C 2.219 178.840 176.600 0.035 0.000 0.991 56 E CA 1.587 58.010 56.400 0.037 0.000 0.810 56 E CB -1.413 28.299 29.700 0.020 0.000 0.742 56 E HN 0.251 nan 8.360 nan 0.000 0.466 57 G N -0.204 108.614 108.800 0.031 0.000 2.394 57 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 57 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 57 G C 1.439 176.335 174.900 -0.007 0.000 1.165 57 G CA 0.358 45.452 45.100 -0.011 0.000 0.784 57 G HN 0.269 nan 8.290 nan 0.000 0.535 58 F N 1.482 121.389 119.950 -0.071 0.000 2.102 58 F HA -0.022 4.505 4.527 0.000 0.000 0.298 58 F C 2.697 178.462 175.800 -0.058 0.000 1.105 58 F CA 2.018 59.977 58.000 -0.068 0.000 1.239 58 F CB -0.015 38.954 39.000 -0.052 0.000 0.991 58 F HN 0.223 nan 8.300 nan 0.000 0.474 59 E N -0.262 120.048 120.200 0.183 0.000 2.023 59 E HA -0.355 3.995 4.350 0.000 0.000 0.196 59 E C 2.186 178.769 176.600 -0.029 0.000 1.003 59 E CA 1.613 58.068 56.400 0.091 0.000 0.809 59 E CB -0.477 29.276 29.700 0.087 0.000 0.755 59 E HN 0.521 nan 8.360 nan 0.000 0.449 60 Q N 0.224 120.006 119.800 -0.031 0.000 2.268 60 Q HA -0.244 4.096 4.340 0.000 0.000 0.210 60 Q C 1.932 177.871 176.000 -0.101 0.000 0.988 60 Q CA 1.525 57.301 55.803 -0.044 0.000 0.883 60 Q CB -0.074 28.643 28.738 -0.035 0.000 0.911 60 Q HN 0.275 nan 8.270 nan 0.000 0.430 61 A N -0.356 122.342 122.820 -0.203 0.000 1.874 61 A HA -0.107 4.213 4.320 0.000 0.000 0.214 61 A C 2.210 179.645 177.584 -0.248 0.000 1.189 61 A CA 1.360 53.228 52.037 -0.281 0.000 0.615 61 A CB -0.536 18.204 19.000 -0.433 0.000 0.830 61 A HN 0.432 nan 8.150 nan 0.000 0.443 62 S N 0.682 116.201 115.700 -0.303 0.000 2.359 62 S HA -0.138 4.332 4.470 0.000 0.000 0.224 62 S C 2.287 176.817 174.600 -0.116 0.000 1.035 62 S CA 1.384 59.453 58.200 -0.219 0.000 1.018 62 S CB -0.668 62.438 63.200 -0.156 0.000 0.876 62 S HN 0.826 nan 8.310 nan 0.000 0.448 63 A N 1.308 124.082 122.820 -0.076 0.000 1.978 63 A HA -0.082 4.238 4.320 0.000 0.000 0.220 63 A C 2.077 179.652 177.584 -0.015 0.000 1.170 63 A CA 1.338 53.355 52.037 -0.033 0.000 0.636 63 A CB -0.772 18.224 19.000 -0.007 0.000 0.810 63 A HN 0.536 nan 8.150 nan 0.000 0.448 64 I N -2.071 118.493 120.570 -0.011 0.000 2.333 64 I HA -0.154 4.016 4.170 0.000 0.000 0.246 64 I C 2.419 178.540 176.117 0.006 0.000 1.106 64 I CA 1.301 62.625 61.300 0.039 0.000 1.411 64 I CB -0.229 37.831 38.000 0.100 0.000 1.082 64 I HN 0.268 nan 8.210 nan 0.000 0.420 65 M N 1.298 120.872 119.600 -0.043 0.000 2.632 65 M HA 0.012 4.492 4.480 0.000 0.000 0.256 65 M C 1.810 178.036 176.300 -0.123 0.000 1.080 65 M CA 0.856 56.116 55.300 -0.067 0.000 1.084 65 M CB -0.692 31.856 32.600 -0.086 0.000 1.439 65 M HN 0.199 nan 8.290 nan 0.000 0.509 66 G N -1.287 107.440 108.800 -0.121 0.000 2.434 66 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 66 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 66 G C 0.698 175.443 174.900 -0.259 0.000 1.202 66 G CA 0.502 45.484 45.100 -0.197 0.000 0.788 66 G HN 0.493 nan 8.290 nan 0.000 0.539 67 S N -0.173 115.495 115.700 -0.053 0.000 2.643 67 S HA -0.019 4.451 4.470 0.000 0.000 0.310 67 S C 1.007 175.630 174.600 0.039 0.000 1.253 67 S CA -0.286 57.969 58.200 0.093 0.000 1.047 67 S CB -0.068 63.243 63.200 0.185 0.000 0.767 67 S HN 0.188 nan 8.310 nan 0.000 0.498 68 F N 4.217 124.274 119.950 0.180 0.000 2.456 68 F HA 0.116 4.643 4.527 0.000 0.000 0.298 68 F C 1.508 177.485 175.800 0.294 0.000 1.104 68 F CA 0.261 58.404 58.000 0.238 0.000 1.435 68 F CB -0.510 38.630 39.000 0.234 0.000 1.078 68 F HN 0.778 nan 8.300 nan 0.000 0.546 69 F N 0.350 120.473 119.950 0.288 0.000 2.186 69 F HA -0.123 4.404 4.527 0.000 0.000 0.299 69 F C 2.032 177.974 175.800 0.236 0.000 1.090 69 F CA 1.098 59.233 58.000 0.225 0.000 1.307 69 F CB -0.808 38.279 39.000 0.145 0.000 1.019 69 F HN -0.190 nan 8.300 nan 0.000 0.489 70 V N 1.112 121.002 119.914 -0.041 0.000 2.307 70 V HA -0.286 3.834 4.120 0.000 0.000 0.245 70 V C 2.464 178.541 176.094 -0.028 0.000 1.045 70 V CA 2.207 64.416 62.300 -0.152 0.000 1.024 70 V CB -0.730 31.075 31.823 -0.030 0.000 0.651 70 V HN 0.253 nan 8.190 nan 0.000 0.449 71 K N -0.630 119.810 120.400 0.067 0.000 2.044 71 K HA -0.257 4.063 4.320 0.000 0.000 0.210 71 K C 2.108 178.835 176.600 0.212 0.000 1.049 71 K CA 2.194 58.564 56.287 0.137 0.000 0.927 71 K CB -0.489 32.125 32.500 0.189 0.000 0.713 71 K HN 0.410 nan 8.250 nan 0.000 0.443 72 F N 2.005 122.035 119.950 0.134 0.000 2.091 72 F HA -0.239 4.288 4.527 0.000 0.000 0.299 72 F C 1.936 177.877 175.800 0.235 0.000 1.103 72 F CA 1.405 59.518 58.000 0.188 0.000 1.228 72 F CB -0.146 38.953 39.000 0.165 0.000 0.984 72 F HN -0.052 nan 8.300 nan 0.000 0.477 73 I N -0.522 120.104 120.570 0.093 0.000 2.110 73 I HA -0.334 3.836 4.170 0.000 0.000 0.236 73 I C 2.454 178.534 176.117 -0.062 0.000 1.068 73 I CA 1.657 62.931 61.300 -0.045 0.000 1.333 73 I CB -0.636 37.260 38.000 -0.173 0.000 1.054 73 I HN 0.215 nan 8.210 nan 0.000 0.402 74 M N 0.222 119.807 119.600 -0.025 0.000 2.327 74 M HA -0.277 4.203 4.480 0.000 0.000 0.258 74 M C 1.776 178.081 176.300 0.009 0.000 1.079 74 M CA 1.857 57.153 55.300 -0.008 0.000 1.056 74 M CB -0.615 31.999 32.600 0.023 0.000 1.387 74 M HN 0.460 nan 8.290 nan 0.000 0.423 75 W N -0.771 120.431 121.300 -0.164 0.000 2.539 75 W HA 0.277 4.937 4.660 0.000 0.000 0.281 75 W C 2.010 178.394 176.519 -0.225 0.000 1.220 75 W CA 1.286 58.519 57.345 -0.187 0.000 1.332 75 W CB -0.846 28.472 29.460 -0.238 0.000 1.095 75 W HN 0.176 nan 8.180 nan 0.000 0.571 76 G N 1.158 109.623 108.800 -0.558 0.000 2.422 76 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 76 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 76 G C 1.478 176.093 174.900 -0.475 0.000 1.140 76 G CA 1.285 45.940 45.100 -0.741 0.000 0.775 76 G HN 0.325 nan 8.290 nan 0.000 0.545 77 I N 0.291 120.681 120.570 -0.300 0.000 2.090 77 I HA -0.138 4.032 4.170 0.000 0.000 0.236 77 I C 2.698 178.688 176.117 -0.211 0.000 1.064 77 I CA 0.829 62.009 61.300 -0.201 0.000 1.324 77 I CB -0.350 37.574 38.000 -0.127 0.000 1.044 77 I HN 0.085 nan 8.210 nan 0.000 0.399 78 L N 0.229 121.325 121.223 -0.211 0.000 2.137 78 L HA -0.263 4.077 4.340 0.000 0.000 0.213 78 L C 2.530 179.269 176.870 -0.219 0.000 1.085 78 L CA 1.556 56.294 54.840 -0.170 0.000 0.760 78 L CB -0.838 41.146 42.059 -0.125 0.000 0.893 78 L HN 0.358 nan 8.230 nan 0.000 0.434 79 T N -0.803 113.504 114.554 -0.411 0.000 2.851 79 T HA -0.039 4.311 4.350 0.000 0.000 0.262 79 T C 2.013 176.600 174.700 -0.189 0.000 1.043 79 T CA 1.034 62.893 62.100 -0.402 0.000 1.140 79 T CB -0.127 68.248 68.868 -0.822 0.000 0.872 79 T HN 0.436 nan 8.240 nan 0.000 0.446 80 A N 1.587 124.283 122.820 -0.206 0.000 1.877 80 A HA -0.001 4.319 4.320 0.000 0.000 0.216 80 A C 2.224 179.814 177.584 0.010 0.000 1.186 80 A CA 1.279 53.255 52.037 -0.101 0.000 0.620 80 A CB -0.904 18.006 19.000 -0.150 0.000 0.822 80 A HN 0.383 nan 8.150 nan 0.000 0.443 81 L N 0.031 121.241 121.223 -0.020 0.000 1.956 81 L HA -0.167 4.173 4.340 0.000 0.000 0.216 81 L C 2.714 179.651 176.870 0.112 0.000 1.073 81 L CA 2.590 57.460 54.840 0.049 0.000 0.762 81 L CB -1.139 40.923 42.059 0.005 0.000 0.889 81 L HN 0.399 nan 8.230 nan 0.000 0.433 82 A N -1.187 121.664 122.820 0.052 0.000 1.881 82 A HA -0.394 3.926 4.320 0.000 0.000 0.219 82 A C 2.359 180.028 177.584 0.142 0.000 1.215 82 A CA 2.499 54.573 52.037 0.061 0.000 0.648 82 A CB -1.686 17.317 19.000 0.006 0.000 0.832 82 A HN 0.736 nan 8.150 nan 0.000 0.455 83 Y N -0.683 119.641 120.300 0.039 0.000 2.040 83 Y HA -0.405 4.145 4.550 0.000 0.000 0.275 83 Y C 2.561 178.568 175.900 0.178 0.000 1.171 83 Y CA 2.661 60.820 58.100 0.099 0.000 1.123 83 Y CB -0.498 38.017 38.460 0.091 0.000 0.963 83 Y HN 0.602 nan 8.280 nan 0.000 0.493 84 H N -0.347 119.032 119.070 0.515 0.000 2.390 84 H HA -0.195 4.361 4.556 0.000 0.000 0.298 84 H C 1.960 177.508 175.328 0.368 0.000 1.106 84 H CA 2.317 58.640 56.048 0.458 0.000 1.297 84 H CB -0.527 29.316 29.762 0.134 0.000 1.375 84 H HN 0.284 nan 8.280 nan 0.000 0.509 85 V N -0.686 119.321 119.914 0.156 0.000 2.270 85 V HA -0.234 3.886 4.120 0.000 0.000 0.245 85 V C 2.622 178.711 176.094 -0.008 0.000 1.043 85 V CA 1.492 63.813 62.300 0.035 0.000 1.014 85 V CB -0.846 31.005 31.823 0.046 0.000 0.645 85 V HN 0.304 nan 8.190 nan 0.000 0.447 86 V N 0.076 119.988 119.914 -0.003 0.000 2.219 86 V HA -0.272 3.848 4.120 0.000 0.000 0.248 86 V C 2.436 178.455 176.094 -0.125 0.000 1.053 86 V CA 2.257 64.513 62.300 -0.074 0.000 1.009 86 V CB -0.834 30.923 31.823 -0.109 0.000 0.636 86 V HN 0.402 nan 8.190 nan 0.000 0.445 87 V N 0.937 120.775 119.914 -0.126 0.000 2.688 87 V HA -0.179 3.941 4.120 0.000 0.000 0.256 87 V C 2.498 178.377 176.094 -0.357 0.000 1.084 87 V CA 1.939 64.096 62.300 -0.239 0.000 1.103 87 V CB -1.374 30.389 31.823 -0.100 0.000 0.688 87 V HN 0.648 nan 8.190 nan 0.000 0.480 88 G N 0.200 108.860 108.800 -0.234 0.000 2.404 88 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 88 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 88 G C 1.506 176.345 174.900 -0.102 0.000 1.174 88 G CA 0.856 45.879 45.100 -0.128 0.000 0.780 88 G HN 0.505 nan 8.290 nan 0.000 0.537 89 I N 0.499 120.996 120.570 -0.121 0.000 2.335 89 I HA -0.180 3.990 4.170 0.000 0.000 0.251 89 I C 2.766 178.784 176.117 -0.166 0.000 1.129 89 I CA 1.306 62.523 61.300 -0.139 0.000 1.402 89 I CB -0.255 37.681 38.000 -0.107 0.000 1.069 89 I HN 0.144 nan 8.210 nan 0.000 0.424 90 R N 0.308 120.702 120.500 -0.177 0.000 2.070 90 R HA -0.210 4.130 4.340 0.000 0.000 0.233 90 R C 2.601 178.786 176.300 -0.192 0.000 1.137 90 R CA 1.578 57.558 56.100 -0.200 0.000 0.945 90 R CB -0.389 29.754 30.300 -0.261 0.000 0.845 90 R HN 0.321 nan 8.270 nan 0.000 0.430 91 H N 0.762 119.701 119.070 -0.219 0.000 2.261 91 H HA -0.234 4.322 4.556 0.000 0.000 0.290 91 H C 2.192 177.393 175.328 -0.211 0.000 1.081 91 H CA 2.613 58.551 56.048 -0.184 0.000 1.196 91 H CB -0.510 29.147 29.762 -0.176 0.000 1.350 91 H HN 0.309 nan 8.280 nan 0.000 0.498 92 M N -0.602 118.920 119.600 -0.130 0.000 2.195 92 M HA -0.239 4.241 4.480 0.000 0.000 0.260 92 M C 2.696 178.616 176.300 -0.632 0.000 1.066 92 M CA 1.494 56.524 55.300 -0.450 0.000 1.089 92 M CB -0.372 31.901 32.600 -0.546 0.000 1.377 92 M HN 0.219 nan 8.290 nan 0.000 0.411 93 M N -0.336 119.026 119.600 -0.397 0.000 2.175 93 M HA -0.171 4.309 4.480 0.000 0.000 0.264 93 M C 2.132 178.332 176.300 -0.165 0.000 1.063 93 M CA 1.709 56.821 55.300 -0.313 0.000 1.119 93 M CB -0.083 32.441 32.600 -0.126 0.000 1.377 93 M HN 0.256 nan 8.290 nan 0.000 0.415 94 M N -0.834 118.701 119.600 -0.109 0.000 2.349 94 M HA -0.150 4.330 4.480 0.000 0.000 0.266 94 M C 1.264 177.573 176.300 0.015 0.000 1.076 94 M CA 0.829 56.113 55.300 -0.027 0.000 1.126 94 M CB -0.325 32.260 32.600 -0.025 0.000 1.392 94 M HN 0.117 nan 8.290 nan 0.000 0.440 95 D N 0.488 120.882 120.400 -0.011 0.000 2.084 95 D HA -0.064 4.576 4.640 0.000 0.000 0.196 95 D C 1.530 178.001 176.300 0.286 0.000 0.985 95 D CA 1.262 55.330 54.000 0.113 0.000 0.826 95 D CB -0.095 40.770 40.800 0.108 0.000 0.978 95 D HN 0.270 nan 8.370 nan 0.000 0.456 96 F N 0.060 119.944 119.950 -0.111 0.000 2.153 96 F HA 0.255 4.782 4.527 0.000 0.000 0.276 96 F C 1.800 177.557 175.800 -0.071 0.000 1.340 96 F CA 0.156 58.072 58.000 -0.138 0.000 1.094 96 F CB -0.068 38.747 39.000 -0.307 0.000 0.964 96 F HN -0.022 nan 8.300 nan 0.000 0.522 97 G N -1.329 107.580 108.800 0.182 0.000 5.252 97 G HA2 0.199 4.159 3.960 0.000 0.000 0.214 97 G HA3 0.199 4.159 3.960 0.000 0.000 0.214 97 G C -0.441 174.708 174.900 0.414 0.000 0.817 97 G CA -0.251 44.989 45.100 0.234 0.000 0.715 97 G HN 0.532 nan 8.290 nan 0.000 0.480 98 Y N 0.300 120.622 120.300 0.037 0.000 2.524 98 Y HA 0.504 5.054 4.550 0.000 0.000 0.266 98 Y C 0.399 176.286 175.900 -0.021 0.000 1.180 98 Y CA -0.253 57.849 58.100 0.003 0.000 1.244 98 Y CB 0.754 39.205 38.460 -0.015 0.000 1.125 98 Y HN 0.041 nan 8.280 nan 0.000 0.524 99 L N 0.613 121.914 121.223 0.131 0.000 2.526 99 L HA 0.248 4.588 4.340 0.000 0.000 0.263 99 L C -0.734 176.157 176.870 0.036 0.000 0.943 99 L CA -0.771 54.099 54.840 0.049 0.000 0.859 99 L CB 2.759 44.822 42.059 0.007 0.000 1.313 99 L HN 0.058 nan 8.230 nan 0.000 0.406 100 E N 1.643 121.855 120.200 0.020 0.000 2.413 100 E HA -0.022 4.328 4.350 0.000 0.000 0.263 100 E C -0.247 176.363 176.600 0.018 0.000 1.015 100 E CA 0.224 56.636 56.400 0.020 0.000 0.916 100 E CB 0.830 30.536 29.700 0.011 0.000 0.947 100 E HN 0.461 nan 8.360 nan 0.000 0.440 101 E N 0.956 121.174 120.200 0.029 0.000 2.370 101 E HA 0.003 4.353 4.350 0.000 0.000 0.194 101 E C -0.099 176.533 176.600 0.053 0.000 1.057 101 E CA -0.141 56.280 56.400 0.035 0.000 1.011 101 E CB 0.277 30.001 29.700 0.040 0.000 1.132 101 E HN 0.467 nan 8.360 nan 0.000 0.450 102 T N -2.602 111.982 114.554 0.051 0.000 2.849 102 T HA 0.092 4.442 4.350 0.000 0.000 0.284 102 T C 0.846 175.623 174.700 0.128 0.000 1.004 102 T CA -0.747 61.402 62.100 0.082 0.000 1.021 102 T CB 0.849 69.753 68.868 0.060 0.000 1.013 102 T HN 0.015 nan 8.240 nan 0.000 0.527 103 F N 1.775 121.719 119.950 -0.009 0.000 2.075 103 F HA 0.033 4.560 4.527 0.000 0.000 0.297 103 F C 2.117 177.908 175.800 -0.015 0.000 1.113 103 F CA 1.641 59.634 58.000 -0.010 0.000 1.218 103 F CB -0.800 38.197 39.000 -0.005 0.000 0.984 103 F HN 0.701 nan 8.300 nan 0.000 0.472 104 E N 0.951 121.085 120.200 -0.110 0.000 2.033 104 E HA -0.217 4.133 4.350 0.000 0.000 0.199 104 E C 2.362 178.835 176.600 -0.211 0.000 1.011 104 E CA 1.710 57.975 56.400 -0.226 0.000 0.815 104 E CB -1.267 28.386 29.700 -0.079 0.000 0.755 104 E HN 0.419 nan 8.360 nan 0.000 0.451 105 A N 0.815 123.569 122.820 -0.110 0.000 1.997 105 A HA -0.171 4.149 4.320 0.000 0.000 0.221 105 A C 2.433 179.939 177.584 -0.131 0.000 1.172 105 A CA 2.096 54.076 52.037 -0.095 0.000 0.645 105 A CB -1.388 17.585 19.000 -0.045 0.000 0.813 105 A HN 0.355 nan 8.150 nan 0.000 0.454 106 G N -0.316 108.395 108.800 -0.150 0.000 2.404 106 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 106 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 106 G C 1.652 176.407 174.900 -0.241 0.000 1.174 106 G CA 0.977 45.981 45.100 -0.159 0.000 0.780 106 G HN 0.609 nan 8.290 nan 0.000 0.537 107 K N 0.122 120.304 120.400 -0.363 0.000 2.057 107 K HA -0.066 4.254 4.320 0.000 0.000 0.207 107 K C 2.517 178.968 176.600 -0.250 0.000 1.049 107 K CA 1.094 57.183 56.287 -0.329 0.000 0.931 107 K CB -0.155 32.098 32.500 -0.411 0.000 0.714 107 K HN 0.171 nan 8.250 nan 0.000 0.440 108 R N 1.421 121.790 120.500 -0.218 0.000 2.080 108 R HA -0.149 4.191 4.340 0.000 0.000 0.236 108 R C 2.334 178.512 176.300 -0.203 0.000 1.137 108 R CA 2.225 58.220 56.100 -0.176 0.000 0.943 108 R CB -0.232 29.986 30.300 -0.136 0.000 0.846 108 R HN 0.079 nan 8.270 nan 0.000 0.431 109 S N 0.548 116.124 115.700 -0.206 0.000 2.359 109 S HA -0.234 4.236 4.470 0.000 0.000 0.223 109 S C 2.096 176.491 174.600 -0.341 0.000 1.039 109 S CA 1.321 59.385 58.200 -0.227 0.000 1.042 109 S CB -0.664 62.417 63.200 -0.198 0.000 0.915 109 S HN 0.590 nan 8.310 nan 0.000 0.439 110 A N 1.989 124.570 122.820 -0.398 0.000 1.892 110 A HA -0.245 4.075 4.320 0.000 0.000 0.218 110 A C 2.105 179.071 177.584 -1.031 0.000 1.188 110 A CA 1.996 53.634 52.037 -0.665 0.000 0.631 110 A CB -0.604 18.118 19.000 -0.465 0.000 0.822 110 A HN 0.518 nan 8.150 nan 0.000 0.447 111 K N -0.486 119.568 120.400 -0.576 0.000 1.985 111 K HA -0.028 4.292 4.320 0.000 0.000 0.210 111 K C 1.819 178.232 176.600 -0.311 0.000 1.047 111 K CA 1.587 57.650 56.287 -0.373 0.000 0.932 111 K CB -0.457 31.950 32.500 -0.155 0.000 0.716 111 K HN 0.509 nan 8.250 nan 0.000 0.439 112 I N 1.515 121.936 120.570 -0.248 0.000 2.381 112 I HA -0.344 3.827 4.170 0.000 0.000 0.255 112 I C 2.132 178.125 176.117 -0.207 0.000 1.140 112 I CA 0.995 62.187 61.300 -0.179 0.000 1.404 112 I CB -0.388 37.520 38.000 -0.153 0.000 1.075 112 I HN 0.143 nan 8.210 nan 0.000 0.433 113 S N 0.813 116.305 115.700 -0.347 0.000 2.336 113 S HA -0.104 4.366 4.470 0.000 0.000 0.214 113 S C 1.829 176.295 174.600 -0.223 0.000 1.032 113 S CA 1.202 59.191 58.200 -0.352 0.000 1.001 113 S CB -0.620 62.264 63.200 -0.527 0.000 0.953 113 S HN 0.352 nan 8.310 nan 0.000 0.430 114 F N 1.475 121.297 119.950 -0.213 0.000 2.111 114 F HA -0.226 4.301 4.527 0.000 0.000 0.300 114 F C 2.461 178.192 175.800 -0.115 0.000 1.088 114 F CA 0.626 58.517 58.000 -0.182 0.000 1.243 114 F CB -0.862 38.077 39.000 -0.101 0.000 0.996 114 F HN 0.055 nan 8.300 nan 0.000 0.483 115 V N 1.022 120.982 119.914 0.076 0.000 2.233 115 V HA -0.326 3.794 4.120 0.000 0.000 0.247 115 V C 2.197 178.294 176.094 0.005 0.000 1.050 115 V CA 2.101 64.420 62.300 0.032 0.000 1.010 115 V CB -0.549 31.271 31.823 -0.005 0.000 0.637 115 V HN 0.306 nan 8.190 nan 0.000 0.444 116 I N -0.207 120.343 120.570 -0.033 0.000 2.208 116 I HA -0.254 3.916 4.170 0.000 0.000 0.245 116 I C 2.522 178.624 176.117 -0.024 0.000 1.097 116 I CA 1.906 63.185 61.300 -0.035 0.000 1.363 116 I CB -0.956 37.007 38.000 -0.062 0.000 1.051 116 I HN 0.347 nan 8.210 nan 0.000 0.413 117 T N 0.965 115.495 114.554 -0.039 0.000 2.652 117 T HA -0.160 4.190 4.350 0.000 0.000 0.267 117 T C 2.063 176.771 174.700 0.013 0.000 1.039 117 T CA 1.611 63.692 62.100 -0.030 0.000 1.153 117 T CB -0.493 68.327 68.868 -0.079 0.000 0.863 117 T HN 0.121 nan 8.240 nan 0.000 0.428 118 V N 1.310 121.245 119.914 0.035 0.000 2.324 118 V HA -0.182 3.938 4.120 0.000 0.000 0.250 118 V C 2.685 178.815 176.094 0.060 0.000 1.060 118 V CA 1.421 63.757 62.300 0.060 0.000 1.042 118 V CB -0.876 30.986 31.823 0.064 0.000 0.650 118 V HN 0.323 nan 8.190 nan 0.000 0.450 119 V N -0.364 119.573 119.914 0.038 0.000 2.255 119 V HA -0.292 3.828 4.120 0.000 0.000 0.247 119 V C 2.307 178.425 176.094 0.040 0.000 1.051 119 V CA 2.249 64.569 62.300 0.034 0.000 1.018 119 V CB -0.553 31.280 31.823 0.017 0.000 0.641 119 V HN 0.443 nan 8.190 nan 0.000 0.445 120 L N -0.129 121.112 121.223 0.029 0.000 2.093 120 L HA -0.149 4.191 4.340 0.000 0.000 0.208 120 L C 2.719 179.614 176.870 0.042 0.000 1.085 120 L CA 1.708 56.565 54.840 0.027 0.000 0.755 120 L CB -0.538 41.527 42.059 0.009 0.000 0.904 120 L HN 0.407 nan 8.230 nan 0.000 0.435 121 S N 0.061 115.790 115.700 0.049 0.000 2.368 121 S HA -0.204 4.266 4.470 0.000 0.000 0.225 121 S C 1.966 176.704 174.600 0.231 0.000 1.030 121 S CA 1.327 59.574 58.200 0.079 0.000 0.999 121 S CB -0.239 63.016 63.200 0.092 0.000 0.844 121 S HN 0.286 nan 8.310 nan 0.000 0.459 122 L N 1.680 123.004 121.223 0.168 0.000 1.956 122 L HA -0.063 4.277 4.340 0.000 0.000 0.216 122 L C 2.136 179.078 176.870 0.121 0.000 1.073 122 L CA 2.002 56.925 54.840 0.138 0.000 0.762 122 L CB -1.111 40.993 42.059 0.075 0.000 0.889 122 L HN 0.393 nan 8.230 nan 0.000 0.433 123 L N -0.006 121.270 121.223 0.090 0.000 2.013 123 L HA -0.236 4.104 4.340 0.000 0.000 0.212 123 L C 2.731 179.664 176.870 0.106 0.000 1.073 123 L CA 1.947 56.834 54.840 0.079 0.000 0.753 123 L CB -1.405 40.688 42.059 0.056 0.000 0.890 123 L HN 0.409 nan 8.230 nan 0.000 0.432 124 A N 0.234 123.127 122.820 0.120 0.000 1.903 124 A HA -0.247 4.073 4.320 0.000 0.000 0.219 124 A C 2.467 180.198 177.584 0.245 0.000 1.191 124 A CA 2.258 54.378 52.037 0.139 0.000 0.638 124 A CB -1.600 17.439 19.000 0.064 0.000 0.823 124 A HN 0.473 nan 8.150 nan 0.000 0.451 125 G N -0.947 108.067 108.800 0.358 0.000 2.422 125 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 125 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 125 G C 1.469 176.425 174.900 0.093 0.000 1.146 125 G CA 1.195 46.423 45.100 0.214 0.000 0.769 125 G HN 0.380 nan 8.290 nan 0.000 0.547 126 V N 0.561 120.532 119.914 0.095 0.000 2.407 126 V HA -0.135 3.985 4.120 0.000 0.000 0.248 126 V C 2.629 178.812 176.094 0.148 0.000 1.055 126 V CA 1.639 64.002 62.300 0.106 0.000 1.049 126 V CB -0.405 31.467 31.823 0.082 0.000 0.662 126 V HN 0.361 nan 8.190 nan 0.000 0.455 127 L N -0.108 121.194 121.223 0.132 0.000 2.023 127 L HA -0.032 4.308 4.340 0.000 0.000 0.205 127 L C 2.381 179.333 176.870 0.138 0.000 1.073 127 L CA 1.656 56.566 54.840 0.116 0.000 0.745 127 L CB -0.456 41.656 42.059 0.089 0.000 0.900 127 L HN 0.099 nan 8.230 nan 0.000 0.435 128 V N -1.156 118.858 119.914 0.166 0.000 2.439 128 V HA -0.271 3.849 4.120 0.000 0.000 0.253 128 V C 1.247 177.483 176.094 0.238 0.000 1.074 128 V CA 1.325 63.732 62.300 0.178 0.000 1.076 128 V CB -0.810 31.146 31.823 0.222 0.000 0.664 128 V HN 0.435 nan 8.190 nan 0.000 0.461 129 W N 0.000 121.298 121.300 -0.004 0.000 2.388 129 W HA 0.000 4.660 4.660 0.000 0.000 0.303 129 W CA 0.000 57.330 57.345 -0.026 0.000 1.226 129 W CB 0.000 29.461 29.460 0.001 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535