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 1f7s_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASGMAVHDDC KLRFLELKAK RTHRFIVYKI EEKQKQVVVE KVGQPIQTYE DATA SEQUENCE EFAACLPADE CRYAIYDFDF VTAENCQKSK IFFIAWCPDI AKVRSKMIYA DATA SEQUENCE SSKDRFKREL DGIQVELQAT DPTE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.582 177.584 -0.003 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 6 S N -0.071 115.627 115.700 -0.004 0.000 2.651 6 S HA 0.713 5.182 4.470 -0.002 0.000 0.291 6 S C 0.755 175.351 174.600 -0.006 0.000 1.141 6 S CA 0.018 58.215 58.200 -0.005 0.000 1.027 6 S CB 1.607 64.804 63.200 -0.005 0.000 1.043 6 S HN 0.930 nan 8.310 nan 0.000 0.530 7 G N 0.345 109.142 108.800 -0.005 0.000 2.525 7 G HA2 0.502 4.461 3.960 -0.002 0.000 0.287 7 G HA3 0.502 4.461 3.960 -0.002 0.000 0.287 7 G C -0.672 174.223 174.900 -0.007 0.000 1.350 7 G CA -0.554 44.543 45.100 -0.005 0.000 1.039 7 G HN 0.491 nan 8.290 nan 0.000 0.513 8 M N 1.221 120.817 119.600 -0.006 0.000 2.069 8 M HA 0.638 5.117 4.480 -0.002 0.000 0.349 8 M C 0.292 176.594 176.300 0.004 0.000 1.194 8 M CA -0.879 54.415 55.300 -0.010 0.000 1.081 8 M CB 0.141 32.732 32.600 -0.015 0.000 1.500 8 M HN 0.613 nan 8.290 nan 0.000 0.438 9 A N 4.236 127.059 122.820 0.005 0.000 2.246 9 A HA 0.840 5.159 4.320 -0.002 0.000 0.291 9 A C -0.983 176.626 177.584 0.042 0.000 1.103 9 A CA -0.700 51.349 52.037 0.020 0.000 0.844 9 A CB 0.908 19.913 19.000 0.010 0.000 1.136 9 A HN 0.652 nan 8.150 nan 0.000 0.500 10 V N 0.836 120.794 119.914 0.074 0.000 2.483 10 V HA 0.224 4.343 4.120 -0.002 0.000 0.297 10 V C -0.133 176.063 176.094 0.170 0.000 1.027 10 V CA -0.426 61.955 62.300 0.134 0.000 0.855 10 V CB 1.169 33.111 31.823 0.198 0.000 0.995 10 V HN 1.018 nan 8.190 nan 0.000 0.424 11 H N 3.745 122.867 119.070 0.086 0.000 2.928 11 H HA 0.039 4.597 4.556 0.002 0.000 0.338 11 H C 0.938 176.335 175.328 0.115 0.000 1.047 11 H CA -0.098 56.005 56.048 0.091 0.000 1.435 11 H CB 0.948 30.768 29.762 0.096 0.000 1.428 11 H HN 0.749 nan 8.280 nan 0.000 0.590 12 D N 3.886 124.569 120.400 0.472 0.000 2.172 12 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 12 D C 1.129 177.608 176.300 0.298 0.000 0.999 12 D CA 1.376 55.573 54.000 0.328 0.000 0.856 12 D CB -0.070 40.873 40.800 0.238 0.000 0.934 12 D HN 0.701 nan 8.370 nan 0.000 0.453 13 D N -0.339 120.232 120.400 0.286 0.000 2.265 13 D HA -0.099 4.540 4.640 -0.002 0.000 0.208 13 D C 2.041 178.444 176.300 0.172 0.000 0.977 13 D CA 0.303 54.344 54.000 0.068 0.000 0.871 13 D CB -0.336 40.318 40.800 -0.243 0.000 0.925 13 D HN 0.269 nan 8.370 nan 0.000 0.485 14 C N 1.293 120.750 119.300 0.262 0.000 2.453 14 C HA -0.090 4.369 4.460 -0.002 0.000 0.277 14 C C 2.532 177.752 174.990 0.383 0.000 1.262 14 C CA 0.659 59.941 59.018 0.441 0.000 1.718 14 C CB -0.548 27.406 27.740 0.357 0.000 2.031 14 C HN 0.442 nan 8.230 nan 0.000 0.480 15 K N 1.362 121.916 120.400 0.256 0.000 2.062 15 K HA -0.058 4.261 4.320 -0.002 0.000 0.205 15 K C 1.877 178.646 176.600 0.282 0.000 1.051 15 K CA 1.556 57.993 56.287 0.250 0.000 0.941 15 K CB -0.794 31.801 32.500 0.159 0.000 0.719 15 K HN 0.461 nan 8.250 nan 0.000 0.440 16 L N 0.827 122.179 121.223 0.216 0.000 2.042 16 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 16 L C 2.927 179.908 176.870 0.185 0.000 1.076 16 L CA 1.239 56.180 54.840 0.168 0.000 0.749 16 L CB -0.507 41.631 42.059 0.133 0.000 0.893 16 L HN 0.157 nan 8.230 nan 0.000 0.432 17 R N -0.423 120.209 120.500 0.219 0.000 2.092 17 R HA -0.144 4.195 4.340 -0.002 0.000 0.231 17 R C 2.173 178.648 176.300 0.291 0.000 1.119 17 R CA 1.292 57.511 56.100 0.198 0.000 0.970 17 R CB -0.954 29.411 30.300 0.110 0.000 0.864 17 R HN 0.273 nan 8.270 nan 0.000 0.440 18 F N 1.469 121.554 119.950 0.224 0.000 2.186 18 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 18 F C 2.048 177.932 175.800 0.141 0.000 1.090 18 F CA 1.047 59.175 58.000 0.213 0.000 1.307 18 F CB -0.315 38.812 39.000 0.212 0.000 1.019 18 F HN -0.117 nan 8.300 nan 0.000 0.489 19 L N 0.046 121.277 121.223 0.012 0.000 2.083 19 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 19 L C 2.345 179.140 176.870 -0.126 0.000 1.083 19 L CA 1.671 56.444 54.840 -0.111 0.000 0.752 19 L CB -0.620 41.455 42.059 0.027 0.000 0.899 19 L HN 0.193 nan 8.230 nan 0.000 0.433 20 E N 0.031 120.216 120.200 -0.026 0.000 2.072 20 E HA -0.265 4.084 4.350 -0.002 0.000 0.191 20 E C 2.202 178.704 176.600 -0.163 0.000 0.985 20 E CA 1.142 57.504 56.400 -0.063 0.000 0.801 20 E CB -0.177 29.548 29.700 0.041 0.000 0.750 20 E HN 0.442 nan 8.360 nan 0.000 0.452 21 L N 1.383 122.549 121.223 -0.094 0.000 2.017 21 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 21 L C 2.515 179.249 176.870 -0.227 0.000 1.073 21 L CA 1.589 56.346 54.840 -0.140 0.000 0.745 21 L CB -0.086 41.970 42.059 -0.005 0.000 0.894 21 L HN -0.017 nan 8.230 nan 0.000 0.432 22 K N -0.385 119.792 120.400 -0.371 0.000 2.025 22 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 22 K C 1.923 178.398 176.600 -0.209 0.000 1.049 22 K CA 1.277 57.354 56.287 -0.350 0.000 0.933 22 K CB -0.108 32.040 32.500 -0.587 0.000 0.714 22 K HN 0.481 nan 8.250 nan 0.000 0.438 23 A N 0.710 123.416 122.820 -0.189 0.000 1.903 23 A HA -0.004 4.315 4.320 -0.002 0.000 0.213 23 A C 1.613 179.124 177.584 -0.121 0.000 1.185 23 A CA 0.989 52.950 52.037 -0.127 0.000 0.628 23 A CB 0.058 18.997 19.000 -0.100 0.000 0.830 23 A HN 0.109 nan 8.150 nan 0.000 0.446 24 K N -1.288 119.025 120.400 -0.146 0.000 2.355 24 K HA 0.153 4.473 4.320 -0.002 0.000 0.198 24 K C -0.242 176.251 176.600 -0.178 0.000 1.039 24 K CA -0.113 56.084 56.287 -0.150 0.000 1.075 24 K CB 0.490 32.897 32.500 -0.155 0.000 0.870 24 K HN 0.337 nan 8.250 nan 0.000 0.540 25 R N 0.794 121.177 120.500 -0.196 0.000 3.416 25 R HA -0.119 4.220 4.340 -0.002 0.000 0.263 25 R C 0.589 176.739 176.300 -0.250 0.000 1.053 25 R CA 1.226 57.208 56.100 -0.197 0.000 0.705 25 R CB -3.219 26.989 30.300 -0.153 0.000 1.124 25 R HN 0.452 nan 8.270 nan 0.000 0.444 26 T N -3.464 110.857 114.554 -0.388 0.000 3.107 26 T HA 0.064 4.413 4.350 -0.002 0.000 0.249 26 T C 0.529 174.877 174.700 -0.586 0.000 1.096 26 T CA 0.294 62.093 62.100 -0.502 0.000 1.012 26 T CB 0.236 68.740 68.868 -0.606 0.000 0.977 26 T HN 0.378 nan 8.240 nan 0.000 0.527 27 H N 0.497 119.460 119.070 -0.178 0.000 2.689 27 H HA 0.522 5.076 4.556 -0.002 0.000 0.346 27 H C 0.671 175.820 175.328 -0.297 0.000 1.037 27 H CA -0.941 54.959 56.048 -0.248 0.000 1.234 27 H CB 2.186 31.818 29.762 -0.217 0.000 1.572 27 H HN -0.006 nan 8.280 nan 0.000 0.524 28 R N 2.413 122.736 120.500 -0.295 0.000 2.092 28 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 28 R C -0.189 175.838 176.300 -0.455 0.000 1.119 28 R CA 1.432 57.296 56.100 -0.394 0.000 0.970 28 R CB 0.163 30.249 30.300 -0.357 0.000 0.864 28 R HN 0.410 nan 8.270 nan 0.000 0.440 29 F N -2.997 116.768 119.950 -0.309 0.000 2.741 29 F HA 0.604 5.129 4.527 -0.003 0.000 0.313 29 F C -1.439 174.314 175.800 -0.079 0.000 1.153 29 F CA -2.008 55.834 58.000 -0.263 0.000 0.931 29 F CB 1.090 39.847 39.000 -0.405 0.000 1.335 29 F HN -0.280 nan 8.300 nan 0.000 0.460 30 I N 2.099 122.867 120.570 0.330 0.000 2.571 30 I HA 0.518 4.687 4.170 -0.002 0.000 0.289 30 I C -1.381 174.769 176.117 0.055 0.000 1.115 30 I CA -1.123 60.216 61.300 0.064 0.000 1.045 30 I CB 2.264 40.172 38.000 -0.154 0.000 1.238 30 I HN 0.526 nan 8.210 nan 0.000 0.424 31 V N 6.270 126.193 119.914 0.014 0.000 2.398 31 V HA 0.424 4.543 4.120 -0.002 0.000 0.286 31 V C -0.933 175.107 176.094 -0.090 0.000 1.026 31 V CA -0.564 61.761 62.300 0.042 0.000 0.868 31 V CB 1.341 33.217 31.823 0.087 0.000 0.982 31 V HN 0.405 nan 8.190 nan 0.000 0.443 32 Y N 3.158 123.617 120.300 0.265 0.000 2.446 32 Y HA 0.666 5.217 4.550 0.001 0.000 0.338 32 Y C 0.191 176.186 175.900 0.157 0.000 1.055 32 Y CA -0.794 57.436 58.100 0.215 0.000 1.101 32 Y CB 1.754 40.381 38.460 0.279 0.000 1.221 32 Y HN 0.483 nan 8.280 nan 0.000 0.460 33 K N 2.586 123.144 120.400 0.262 0.000 2.426 33 K HA 0.603 4.922 4.320 -0.002 0.000 0.251 33 K C -1.610 175.031 176.600 0.069 0.000 0.941 33 K CA -0.603 55.796 56.287 0.186 0.000 0.808 33 K CB 1.501 34.085 32.500 0.140 0.000 1.265 33 K HN 0.736 nan 8.250 nan 0.000 0.432 34 I N 3.550 124.110 120.570 -0.016 0.000 2.325 34 I HA 0.128 4.297 4.170 -0.002 0.000 0.291 34 I C -0.046 176.039 176.117 -0.054 0.000 1.019 34 I CA -0.438 60.752 61.300 -0.184 0.000 1.302 34 I CB 1.294 38.943 38.000 -0.585 0.000 1.401 34 I HN 0.421 nan 8.210 nan 0.000 0.485 35 E N 6.797 126.981 120.200 -0.028 0.000 1.993 35 E HA 0.050 4.399 4.350 -0.002 0.000 0.271 35 E C 0.668 177.258 176.600 -0.017 0.000 1.008 35 E CA -0.066 56.336 56.400 0.002 0.000 0.814 35 E CB 1.235 30.951 29.700 0.027 0.000 1.098 35 E HN 0.606 nan 8.360 nan 0.000 0.407 36 E N 3.647 123.835 120.200 -0.021 0.000 2.058 36 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 36 E C 0.977 177.570 176.600 -0.011 0.000 0.997 36 E CA 1.461 57.846 56.400 -0.025 0.000 0.801 36 E CB 0.279 29.970 29.700 -0.016 0.000 0.746 36 E HN 0.264 nan 8.360 nan 0.000 0.450 37 K N -0.274 120.126 120.400 -0.001 0.000 2.044 37 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 37 K C 2.117 178.718 176.600 0.002 0.000 1.049 37 K CA 1.824 58.113 56.287 0.002 0.000 0.927 37 K CB -0.076 32.428 32.500 0.007 0.000 0.713 37 K HN 0.095 nan 8.250 nan 0.000 0.443 38 Q N 0.535 120.338 119.800 0.005 0.000 2.360 38 Q HA 0.123 4.462 4.340 -0.002 0.000 0.202 38 Q C -0.712 175.288 176.000 -0.001 0.000 0.915 38 Q CA 0.194 56.000 55.803 0.006 0.000 0.943 38 Q CB 0.378 29.126 28.738 0.017 0.000 1.064 38 Q HN 0.094 nan 8.270 nan 0.000 0.511 39 K N 1.710 122.104 120.400 -0.009 0.000 3.730 39 K HA -0.253 4.066 4.320 -0.002 0.000 0.276 39 K C -0.649 175.942 176.600 -0.015 0.000 0.904 39 K CA 0.687 56.963 56.287 -0.019 0.000 0.741 39 K CB -1.501 30.990 32.500 -0.015 0.000 1.542 39 K HN 0.482 nan 8.250 nan 0.000 0.446 40 Q N -1.858 117.933 119.800 -0.014 0.000 2.426 40 Q HA 0.478 4.817 4.340 -0.002 0.000 0.278 40 Q C -1.110 174.885 176.000 -0.008 0.000 1.007 40 Q CA -1.199 54.606 55.803 0.003 0.000 0.850 40 Q CB 1.628 30.386 28.738 0.034 0.000 1.427 40 Q HN -0.003 nan 8.270 nan 0.000 0.391 41 V N 2.371 122.268 119.914 -0.027 0.000 2.498 41 V HA 0.543 4.662 4.120 -0.002 0.000 0.279 41 V C 0.424 176.550 176.094 0.053 0.000 1.048 41 V CA -0.285 61.957 62.300 -0.097 0.000 0.967 41 V CB 0.781 32.362 31.823 -0.403 0.000 0.988 41 V HN 0.649 nan 8.190 nan 0.000 0.473 42 V N 3.076 123.052 119.914 0.104 0.000 3.126 42 V HA 0.720 4.839 4.120 -0.002 0.000 0.314 42 V C -0.321 175.922 176.094 0.248 0.000 1.138 42 V CA -0.932 61.467 62.300 0.164 0.000 1.034 42 V CB 2.103 34.002 31.823 0.127 0.000 1.075 42 V HN 0.424 nan 8.190 nan 0.000 0.442 43 V N 1.757 121.774 119.914 0.172 0.000 2.488 43 V HA 0.303 4.422 4.120 -0.002 0.000 0.277 43 V C 1.088 177.208 176.094 0.045 0.000 1.046 43 V CA 0.683 63.060 62.300 0.127 0.000 0.986 43 V CB 0.669 32.513 31.823 0.036 0.000 0.989 43 V HN 1.154 nan 8.190 nan 0.000 0.475 44 E N 4.101 124.319 120.200 0.029 0.000 2.206 44 E HA 0.186 4.535 4.350 -0.002 0.000 0.195 44 E C 0.217 176.821 176.600 0.006 0.000 0.935 44 E CA 0.368 56.784 56.400 0.028 0.000 0.875 44 E CB 0.577 30.306 29.700 0.049 0.000 0.841 44 E HN 0.666 nan 8.360 nan 0.000 0.477 45 K N 0.322 120.721 120.400 -0.002 0.000 2.523 45 K HA 0.443 4.762 4.320 -0.002 0.000 0.257 45 K C -1.726 174.860 176.600 -0.024 0.000 0.932 45 K CA -0.720 55.580 56.287 0.021 0.000 0.812 45 K CB 3.078 35.647 32.500 0.115 0.000 1.326 45 K HN -0.149 nan 8.250 nan 0.000 0.433 46 V N 1.577 121.416 119.914 -0.124 0.000 2.483 46 V HA 0.491 4.610 4.120 -0.002 0.000 0.297 46 V C 0.262 176.100 176.094 -0.427 0.000 1.027 46 V CA -0.866 61.243 62.300 -0.318 0.000 0.855 46 V CB 1.671 33.231 31.823 -0.438 0.000 0.995 46 V HN 0.931 nan 8.190 nan 0.000 0.424 47 G N 2.764 111.068 108.800 -0.827 0.000 2.504 47 G HA2 0.476 4.435 3.960 -0.002 0.000 0.288 47 G HA3 0.476 4.435 3.960 -0.002 0.000 0.288 47 G C -0.381 174.245 174.900 -0.456 0.000 1.182 47 G CA -0.345 44.157 45.100 -0.996 0.000 0.894 47 G HN 0.503 nan 8.290 nan 0.000 0.521 48 Q N 0.384 120.003 119.800 -0.300 0.000 2.471 48 Q HA 0.127 4.466 4.340 -0.002 0.000 0.223 48 Q C -1.124 174.772 176.000 -0.172 0.000 1.045 48 Q CA -1.682 54.033 55.803 -0.147 0.000 0.956 48 Q CB 1.276 29.953 28.738 -0.100 0.000 1.249 48 Q HN 0.284 nan 8.270 nan 0.000 0.549 49 P HA -0.146 nan 4.420 nan 0.000 0.217 49 P C 0.129 177.341 177.300 -0.148 0.000 1.151 49 P CA 1.616 64.621 63.100 -0.158 0.000 0.849 49 P CB 0.334 31.949 31.700 -0.141 0.000 0.787 50 I N -0.098 120.406 120.570 -0.111 0.000 2.418 50 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 50 I C 0.066 176.162 176.117 -0.035 0.000 1.008 50 I CA -0.593 60.663 61.300 -0.074 0.000 1.104 50 I CB 1.784 39.753 38.000 -0.052 0.000 1.264 50 I HN -0.151 nan 8.210 nan 0.000 0.438 51 Q N 3.804 123.615 119.800 0.018 0.000 2.379 51 Q HA 0.397 4.736 4.340 -0.002 0.000 0.278 51 Q C -0.436 175.681 176.000 0.194 0.000 1.068 51 Q CA -0.709 55.172 55.803 0.130 0.000 0.816 51 Q CB 2.840 31.736 28.738 0.263 0.000 1.387 51 Q HN 0.793 nan 8.270 nan 0.000 0.413 52 T N -2.175 112.496 114.554 0.195 0.000 2.816 52 T HA 0.171 4.520 4.350 -0.002 0.000 0.282 52 T C 0.958 175.826 174.700 0.281 0.000 0.993 52 T CA -0.306 61.917 62.100 0.204 0.000 0.994 52 T CB 0.427 69.385 68.868 0.149 0.000 1.025 52 T HN 0.622 nan 8.240 nan 0.000 0.529 53 Y N 0.748 121.149 120.300 0.168 0.000 2.242 53 Y HA -0.027 4.522 4.550 -0.002 0.000 0.291 53 Y C 2.408 178.382 175.900 0.123 0.000 1.137 53 Y CA 1.836 60.037 58.100 0.169 0.000 1.181 53 Y CB -0.378 38.137 38.460 0.092 0.000 0.989 53 Y HN 0.847 nan 8.280 nan 0.000 0.527 54 E N 0.126 120.360 120.200 0.055 0.000 2.110 54 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 54 E C 1.943 178.472 176.600 -0.118 0.000 0.988 54 E CA 1.566 57.924 56.400 -0.071 0.000 0.804 54 E CB -0.137 29.591 29.700 0.047 0.000 0.745 54 E HN 0.687 nan 8.360 nan 0.000 0.458 55 E N 0.058 120.261 120.200 0.005 0.000 2.150 55 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 55 E C 1.790 178.377 176.600 -0.021 0.000 0.985 55 E CA 0.637 57.066 56.400 0.048 0.000 0.814 55 E CB -0.108 29.693 29.700 0.169 0.000 0.752 55 E HN 0.183 nan 8.360 nan 0.000 0.466 56 F N 1.727 121.501 119.950 -0.294 0.000 2.128 56 F HA -0.004 4.522 4.527 -0.003 0.000 0.295 56 F C 2.227 177.621 175.800 -0.677 0.000 1.100 56 F CA 1.249 58.789 58.000 -0.767 0.000 1.260 56 F CB -0.593 38.042 39.000 -0.607 0.000 1.009 56 F HN -0.071 nan 8.300 nan 0.000 0.476 57 A N 0.761 123.055 122.820 -0.877 0.000 1.940 57 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 57 A C 2.405 179.575 177.584 -0.691 0.000 1.176 57 A CA 1.929 53.388 52.037 -0.964 0.000 0.631 57 A CB -1.642 16.829 19.000 -0.882 0.000 0.814 57 A HN 0.546 nan 8.150 nan 0.000 0.446 58 A N -1.422 121.124 122.820 -0.458 0.000 2.070 58 A HA -0.137 4.182 4.320 -0.002 0.000 0.220 58 A C 1.994 179.390 177.584 -0.313 0.000 1.159 58 A CA 1.552 53.411 52.037 -0.298 0.000 0.656 58 A CB -1.044 17.856 19.000 -0.167 0.000 0.800 58 A HN 0.616 nan 8.150 nan 0.000 0.453 59 C N -0.534 118.509 119.300 -0.428 0.000 2.576 59 C HA 0.355 4.814 4.460 -0.002 0.000 0.267 59 C C 0.689 175.403 174.990 -0.460 0.000 1.364 59 C CA -0.439 58.363 59.018 -0.360 0.000 1.723 59 C CB -1.738 25.823 27.740 -0.298 0.000 1.778 59 C HN 0.438 nan 8.230 nan 0.000 0.572 60 L N 3.471 124.289 121.223 -0.675 0.000 2.277 60 L HA 0.333 4.672 4.340 -0.002 0.000 0.284 60 L C -2.100 174.511 176.870 -0.431 0.000 1.028 60 L CA -1.439 52.915 54.840 -0.810 0.000 0.835 60 L CB 0.869 41.937 42.059 -1.652 0.000 1.215 60 L HN -0.052 nan 8.230 nan 0.000 0.425 61 P HA 0.010 nan 4.420 nan 0.000 0.267 61 P C 0.388 177.861 177.300 0.288 0.000 1.205 61 P CA -0.151 62.994 63.100 0.075 0.000 0.765 61 P CB 1.581 33.318 31.700 0.061 0.000 0.828 62 A N 3.514 126.435 122.820 0.167 0.000 2.121 62 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 62 A C 1.380 179.017 177.584 0.089 0.000 1.154 62 A CA 1.499 53.657 52.037 0.203 0.000 0.679 62 A CB -0.639 18.420 19.000 0.098 0.000 0.795 62 A HN 0.641 nan 8.150 nan 0.000 0.458 63 D N -1.256 119.172 120.400 0.046 0.000 2.433 63 D HA 0.127 4.766 4.640 -0.002 0.000 0.211 63 D C 0.079 176.342 176.300 -0.062 0.000 1.114 63 D CA 0.086 54.073 54.000 -0.022 0.000 0.837 63 D CB 0.127 40.918 40.800 -0.014 0.000 0.984 63 D HN 0.478 nan 8.370 nan 0.000 0.505 64 E N -0.335 119.835 120.200 -0.050 0.000 2.356 64 E HA 0.382 4.731 4.350 -0.002 0.000 0.275 64 E C -0.887 175.565 176.600 -0.247 0.000 0.904 64 E CA -0.822 55.502 56.400 -0.126 0.000 0.757 64 E CB 2.308 31.976 29.700 -0.054 0.000 1.232 64 E HN 0.007 nan 8.360 nan 0.000 0.442 65 C N 1.904 120.898 119.300 -0.509 0.000 2.595 65 C HA 0.526 4.985 4.460 -0.002 0.000 0.384 65 C C 0.300 174.797 174.990 -0.823 0.000 1.289 65 C CA -0.381 58.123 59.018 -0.856 0.000 2.372 65 C CB -0.267 26.668 27.740 -1.342 0.000 2.593 65 C HN 0.577 nan 8.230 nan 0.000 0.639 66 R N -0.116 120.053 120.500 -0.552 0.000 2.747 66 R HA 0.441 4.780 4.340 -0.002 0.000 0.272 66 R C -1.948 174.356 176.300 0.007 0.000 1.032 66 R CA -0.665 55.349 56.100 -0.144 0.000 0.896 66 R CB 0.989 31.351 30.300 0.103 0.000 1.253 66 R HN 0.690 nan 8.270 nan 0.000 0.461 67 Y N -0.715 119.788 120.300 0.338 0.000 2.524 67 Y HA 0.810 5.359 4.550 -0.002 0.000 0.344 67 Y C -0.002 176.105 175.900 0.346 0.000 1.012 67 Y CA -0.857 57.422 58.100 0.299 0.000 1.068 67 Y CB 2.379 41.133 38.460 0.490 0.000 1.249 67 Y HN 0.772 nan 8.280 nan 0.000 0.468 68 A N 2.387 125.436 122.820 0.382 0.000 2.604 68 A HA 0.787 5.106 4.320 -0.002 0.000 0.295 68 A C -2.055 175.756 177.584 0.378 0.000 1.067 68 A CA -0.600 51.693 52.037 0.427 0.000 0.683 68 A CB 1.355 20.625 19.000 0.451 0.000 1.281 68 A HN 0.512 nan 8.150 nan 0.000 0.407 69 I N 1.309 122.155 120.570 0.460 0.000 2.433 69 I HA 0.407 4.576 4.170 -0.002 0.000 0.292 69 I C -1.381 174.952 176.117 0.360 0.000 1.001 69 I CA -0.323 61.259 61.300 0.470 0.000 1.119 69 I CB 1.479 39.834 38.000 0.591 0.000 1.289 69 I HN 0.750 nan 8.210 nan 0.000 0.438 70 Y N 4.561 124.982 120.300 0.201 0.000 2.346 70 Y HA 0.305 4.854 4.550 -0.002 0.000 0.332 70 Y C -0.352 175.572 175.900 0.040 0.000 0.985 70 Y CA -0.916 57.191 58.100 0.010 0.000 1.112 70 Y CB 1.336 39.672 38.460 -0.206 0.000 1.170 70 Y HN 0.496 nan 8.280 nan 0.000 0.447 71 D N 5.694 125.991 120.400 -0.172 0.000 2.453 71 D HA 0.066 4.705 4.640 -0.002 0.000 0.223 71 D C -1.091 175.187 176.300 -0.036 0.000 1.183 71 D CA 0.012 53.978 54.000 -0.056 0.000 0.933 71 D CB -0.350 40.382 40.800 -0.112 0.000 1.038 71 D HN 0.372 nan 8.370 nan 0.000 0.513 72 F N 4.271 124.150 119.950 -0.119 0.000 2.464 72 F HA 0.176 4.702 4.527 -0.002 0.000 0.353 72 F C -0.127 175.694 175.800 0.035 0.000 1.191 72 F CA -0.875 57.051 58.000 -0.124 0.000 1.147 72 F CB 0.008 38.495 39.000 -0.854 0.000 1.294 72 F HN 0.213 nan 8.300 nan 0.000 0.583 73 D N 4.610 124.905 120.400 -0.174 0.000 2.268 73 D HA 0.569 5.208 4.640 -0.002 0.000 0.249 73 D C -0.828 175.420 176.300 -0.088 0.000 1.008 73 D CA -0.387 53.547 54.000 -0.110 0.000 0.939 73 D CB 1.304 41.998 40.800 -0.177 0.000 1.170 73 D HN 0.205 nan 8.370 nan 0.000 0.468 74 F N -2.188 117.688 119.950 -0.124 0.000 2.645 74 F HA 0.651 5.177 4.527 -0.002 0.000 0.310 74 F C -1.505 174.275 175.800 -0.033 0.000 1.102 74 F CA -1.569 56.379 58.000 -0.087 0.000 0.952 74 F CB 0.963 39.978 39.000 0.025 0.000 1.326 74 F HN 0.174 nan 8.300 nan 0.000 0.456 75 V N 1.507 121.480 119.914 0.097 0.000 2.435 75 V HA 0.574 4.693 4.120 -0.002 0.000 0.290 75 V C 0.332 176.496 176.094 0.118 0.000 1.030 75 V CA -0.298 62.014 62.300 0.020 0.000 0.881 75 V CB 1.312 33.139 31.823 0.007 0.000 0.983 75 V HN 1.099 nan 8.190 nan 0.000 0.445 76 T N 1.999 116.598 114.554 0.075 0.000 2.754 76 T HA 0.472 4.821 4.350 -0.002 0.000 0.286 76 T C 1.413 176.155 174.700 0.070 0.000 0.997 76 T CA 0.133 62.302 62.100 0.115 0.000 0.982 76 T CB 1.301 70.221 68.868 0.086 0.000 1.027 76 T HN 0.805 nan 8.240 nan 0.000 0.529 77 A N 0.043 122.903 122.820 0.067 0.000 2.019 77 A HA 0.011 4.330 4.320 -0.002 0.000 0.219 77 A C 1.818 179.420 177.584 0.029 0.000 1.164 77 A CA 1.181 53.245 52.037 0.045 0.000 0.644 77 A CB -0.893 18.132 19.000 0.042 0.000 0.805 77 A HN 0.866 nan 8.150 nan 0.000 0.449 78 E N -0.297 119.920 120.200 0.027 0.000 2.403 78 E HA 0.070 4.419 4.350 -0.002 0.000 0.187 78 E C 0.341 176.944 176.600 0.004 0.000 1.073 78 E CA 0.118 56.526 56.400 0.014 0.000 0.888 78 E CB -0.451 29.256 29.700 0.013 0.000 1.035 78 E HN 0.540 nan 8.360 nan 0.000 0.471 79 N N -0.234 118.469 118.700 0.006 0.000 2.727 79 N HA -0.195 4.544 4.740 -0.002 0.000 0.249 79 N C -1.610 173.886 175.510 -0.024 0.000 1.048 79 N CA 0.397 53.443 53.050 -0.007 0.000 0.714 79 N CB -1.585 36.897 38.487 -0.008 0.000 0.959 79 N HN 0.194 nan 8.380 nan 0.000 0.544 80 C N 0.763 120.044 119.300 -0.031 0.000 2.351 80 C HA 0.471 4.930 4.460 -0.002 0.000 0.326 80 C C 0.650 175.570 174.990 -0.117 0.000 1.272 80 C CA -0.827 58.155 59.018 -0.061 0.000 1.650 80 C CB 1.174 28.886 27.740 -0.047 0.000 2.257 80 C HN 0.493 nan 8.230 nan 0.000 0.505 81 Q N 3.042 122.756 119.800 -0.144 0.000 2.274 81 Q HA 0.467 4.806 4.340 -0.002 0.000 0.256 81 Q C -0.616 175.198 176.000 -0.310 0.000 0.927 81 Q CA 0.214 55.882 55.803 -0.224 0.000 0.939 81 Q CB 0.532 29.170 28.738 -0.166 0.000 1.201 81 Q HN 0.680 nan 8.270 nan 0.000 0.426 82 K N 1.350 121.404 120.400 -0.577 0.000 2.444 82 K HA 0.643 4.962 4.320 -0.002 0.000 0.252 82 K C -1.355 174.853 176.600 -0.653 0.000 0.993 82 K CA -0.824 55.097 56.287 -0.610 0.000 0.847 82 K CB 2.182 34.231 32.500 -0.751 0.000 1.340 82 K HN 0.753 nan 8.250 nan 0.000 0.446 83 S N 0.467 116.021 115.700 -0.243 0.000 2.550 83 S HA 0.551 5.020 4.470 -0.002 0.000 0.270 83 S C -1.498 173.230 174.600 0.213 0.000 1.145 83 S CA -1.118 57.097 58.200 0.026 0.000 0.852 83 S CB 1.802 64.984 63.200 -0.029 0.000 1.119 83 S HN 0.326 nan 8.310 nan 0.000 0.465 84 K N 1.682 122.282 120.400 0.334 0.000 2.345 84 K HA 0.496 4.815 4.320 -0.002 0.000 0.255 84 K C -0.925 175.873 176.600 0.330 0.000 0.934 84 K CA -0.492 56.017 56.287 0.370 0.000 0.801 84 K CB 1.798 34.630 32.500 0.553 0.000 1.137 84 K HN 0.783 nan 8.250 nan 0.000 0.424 85 I N 4.040 124.825 120.570 0.358 0.000 2.363 85 I HA 0.107 4.276 4.170 -0.002 0.000 0.292 85 I C -0.252 176.233 176.117 0.613 0.000 1.075 85 I CA -0.256 61.283 61.300 0.397 0.000 1.333 85 I CB 0.047 38.263 38.000 0.361 0.000 1.415 85 I HN 0.172 nan 8.210 nan 0.000 0.502 86 F N 6.757 126.897 119.950 0.316 0.000 2.408 86 F HA 0.318 4.844 4.527 -0.002 0.000 0.344 86 F C -0.045 175.955 175.800 0.333 0.000 1.112 86 F CA -1.218 56.950 58.000 0.280 0.000 1.096 86 F CB 0.978 40.121 39.000 0.238 0.000 1.129 86 F HN 0.217 nan 8.300 nan 0.000 0.486 87 F N 5.033 125.176 119.950 0.322 0.000 2.427 87 F HA 0.688 5.215 4.527 -0.001 0.000 0.346 87 F C -0.932 175.032 175.800 0.274 0.000 1.120 87 F CA -0.967 57.192 58.000 0.266 0.000 1.033 87 F CB 0.634 39.710 39.000 0.126 0.000 1.126 87 F HN 0.279 nan 8.300 nan 0.000 0.462 88 I N 5.916 126.232 120.570 -0.422 0.000 2.436 88 I HA 0.495 4.664 4.170 -0.002 0.000 0.289 88 I C -0.606 175.363 176.117 -0.245 0.000 1.010 88 I CA -1.060 60.144 61.300 -0.161 0.000 1.098 88 I CB 1.944 40.043 38.000 0.165 0.000 1.266 88 I HN 0.771 nan 8.210 nan 0.000 0.434 89 A N 7.380 130.205 122.820 0.008 0.000 2.341 89 A HA 0.222 4.541 4.320 -0.002 0.000 0.326 89 A C -0.769 176.933 177.584 0.197 0.000 1.402 89 A CA -0.467 51.696 52.037 0.210 0.000 0.957 89 A CB 0.221 19.423 19.000 0.337 0.000 1.151 89 A HN 0.881 nan 8.150 nan 0.000 0.533 90 W N 3.772 125.044 121.300 -0.046 0.000 2.345 90 W HA 0.416 5.074 4.660 -0.003 0.000 0.308 90 W C -1.096 175.316 176.519 -0.178 0.000 1.273 90 W CA -0.540 56.738 57.345 -0.112 0.000 1.243 90 W CB 1.246 30.613 29.460 -0.156 0.000 1.260 90 W HN 0.591 nan 8.180 nan 0.000 0.509 91 C N 11.201 130.078 119.300 -0.705 0.000 3.164 91 C HA 0.331 4.790 4.460 -0.002 0.000 0.250 91 C C -1.888 172.557 174.990 -0.908 0.000 1.151 91 C CA -2.005 56.579 59.018 -0.722 0.000 1.449 91 C CB -0.299 27.242 27.740 -0.332 0.000 1.825 91 C HN 0.495 nan 8.230 nan 0.000 0.478 92 P HA 0.100 nan 4.420 nan 0.000 0.269 92 P C 0.365 177.397 177.300 -0.446 0.000 1.209 92 P CA 0.705 63.270 63.100 -0.891 0.000 0.776 92 P CB 1.036 32.305 31.700 -0.718 0.000 0.876 93 D N 2.115 122.342 120.400 -0.288 0.000 2.149 93 D HA -0.171 4.468 4.640 -0.002 0.000 0.198 93 D C 1.570 177.784 176.300 -0.143 0.000 0.990 93 D CA 0.977 54.870 54.000 -0.178 0.000 0.839 93 D CB -0.384 40.346 40.800 -0.116 0.000 0.948 93 D HN 0.361 nan 8.370 nan 0.000 0.460 94 I N -0.101 120.390 120.570 -0.131 0.000 3.291 94 I HA 0.094 4.263 4.170 -0.002 0.000 0.279 94 I C 0.557 176.612 176.117 -0.104 0.000 1.294 94 I CA -0.158 61.085 61.300 -0.095 0.000 1.428 94 I CB -0.206 37.755 38.000 -0.065 0.000 1.070 94 I HN -0.008 nan 8.210 nan 0.000 0.478 95 A N 1.323 124.051 122.820 -0.153 0.000 2.507 95 A HA 0.063 4.382 4.320 -0.002 0.000 0.235 95 A C 0.247 177.769 177.584 -0.103 0.000 1.070 95 A CA -0.029 51.919 52.037 -0.148 0.000 0.768 95 A CB 0.088 18.949 19.000 -0.232 0.000 1.011 95 A HN 0.330 nan 8.150 nan 0.000 0.502 96 K N 1.410 121.767 120.400 -0.072 0.000 2.451 96 K HA 0.145 4.464 4.320 -0.002 0.000 0.280 96 K C 1.123 177.698 176.600 -0.043 0.000 1.020 96 K CA -0.287 55.973 56.287 -0.046 0.000 1.008 96 K CB 0.741 33.226 32.500 -0.025 0.000 0.917 96 K HN 0.441 nan 8.250 nan 0.000 0.478 97 V N 3.388 123.280 119.914 -0.037 0.000 2.370 97 V HA -0.318 3.801 4.120 -0.002 0.000 0.252 97 V C 2.427 178.514 176.094 -0.011 0.000 1.068 97 V CA 2.062 64.345 62.300 -0.029 0.000 1.061 97 V CB -0.684 31.125 31.823 -0.023 0.000 0.656 97 V HN 0.787 nan 8.190 nan 0.000 0.455 98 R N -0.162 120.335 120.500 -0.005 0.000 2.081 98 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 98 R C 2.621 178.938 176.300 0.028 0.000 1.131 98 R CA 1.880 57.985 56.100 0.008 0.000 0.960 98 R CB -0.430 29.873 30.300 0.006 0.000 0.856 98 R HN 0.477 nan 8.270 nan 0.000 0.436 99 S N 0.118 115.836 115.700 0.031 0.000 2.368 99 S HA -0.100 4.369 4.470 -0.002 0.000 0.224 99 S C 1.657 176.333 174.600 0.127 0.000 1.029 99 S CA 1.290 59.544 58.200 0.089 0.000 0.988 99 S CB -0.018 63.216 63.200 0.057 0.000 0.838 99 S HN 0.360 nan 8.310 nan 0.000 0.462 100 K N 0.321 120.736 120.400 0.025 0.000 2.063 100 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 100 K C 2.205 178.849 176.600 0.072 0.000 1.048 100 K CA 1.763 58.055 56.287 0.007 0.000 0.928 100 K CB -0.255 32.214 32.500 -0.052 0.000 0.713 100 K HN 0.436 nan 8.250 nan 0.000 0.442 101 M N 0.290 119.923 119.600 0.055 0.000 2.175 101 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 101 M C 2.116 178.461 176.300 0.075 0.000 1.063 101 M CA 1.405 56.739 55.300 0.056 0.000 1.119 101 M CB -0.198 32.422 32.600 0.032 0.000 1.377 101 M HN 0.110 nan 8.290 nan 0.000 0.415 102 I N -1.144 119.472 120.570 0.076 0.000 2.179 102 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 102 I C 2.135 178.269 176.117 0.030 0.000 1.088 102 I CA 1.559 62.879 61.300 0.033 0.000 1.357 102 I CB -0.401 37.596 38.000 -0.004 0.000 1.051 102 I HN 0.188 nan 8.210 nan 0.000 0.409 103 Y N 0.641 120.940 120.300 -0.002 0.000 2.200 103 Y HA -0.196 4.355 4.550 0.002 0.000 0.290 103 Y C 2.620 178.644 175.900 0.208 0.000 1.137 103 Y CA 1.427 59.538 58.100 0.018 0.000 1.163 103 Y CB -0.627 37.723 38.460 -0.182 0.000 0.988 103 Y HN 0.114 nan 8.280 nan 0.000 0.518 104 A N -0.423 122.562 122.820 0.275 0.000 1.898 104 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 104 A C 2.359 180.046 177.584 0.172 0.000 1.181 104 A CA 1.985 54.154 52.037 0.221 0.000 0.620 104 A CB -1.068 18.013 19.000 0.136 0.000 0.819 104 A HN 0.465 nan 8.150 nan 0.000 0.442 105 S N -1.131 114.643 115.700 0.124 0.000 2.489 105 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 105 S C 1.462 176.112 174.600 0.083 0.000 0.995 105 S CA 1.203 59.453 58.200 0.082 0.000 0.934 105 S CB -0.139 63.092 63.200 0.051 0.000 0.771 105 S HN 0.345 nan 8.310 nan 0.000 0.522 106 S N 0.704 116.479 115.700 0.125 0.000 2.539 106 S HA 0.288 4.757 4.470 -0.002 0.000 0.221 106 S C 1.397 176.089 174.600 0.154 0.000 0.987 106 S CA -0.326 57.944 58.200 0.117 0.000 0.929 106 S CB 0.157 63.407 63.200 0.085 0.000 0.832 106 S HN 0.589 nan 8.310 nan 0.000 0.492 107 K N 2.236 122.768 120.400 0.220 0.000 1.991 107 K HA -0.189 4.130 4.320 -0.002 0.000 0.212 107 K C 1.095 177.654 176.600 -0.069 0.000 1.049 107 K CA 1.954 58.318 56.287 0.128 0.000 0.932 107 K CB -0.147 32.532 32.500 0.298 0.000 0.717 107 K HN 0.117 nan 8.250 nan 0.000 0.441 108 D N 0.114 120.487 120.400 -0.045 0.000 2.123 108 D HA -0.191 4.448 4.640 -0.002 0.000 0.196 108 D C 2.030 178.250 176.300 -0.134 0.000 0.992 108 D CA 0.771 54.699 54.000 -0.119 0.000 0.833 108 D CB -0.242 40.518 40.800 -0.066 0.000 0.954 108 D HN 0.232 nan 8.370 nan 0.000 0.455 109 R N 0.317 120.780 120.500 -0.062 0.000 2.096 109 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 109 R C 2.167 178.434 176.300 -0.054 0.000 1.127 109 R CA 0.781 56.853 56.100 -0.046 0.000 0.968 109 R CB -0.772 29.528 30.300 0.001 0.000 0.861 109 R HN 0.199 nan 8.270 nan 0.000 0.440 110 F N 1.743 121.548 119.950 -0.242 0.000 2.128 110 F HA -0.037 4.486 4.527 -0.006 0.000 0.295 110 F C 2.045 177.602 175.800 -0.405 0.000 1.100 110 F CA 1.402 59.212 58.000 -0.316 0.000 1.260 110 F CB -0.244 38.496 39.000 -0.433 0.000 1.009 110 F HN -0.087 nan 8.300 nan 0.000 0.476 111 K N 0.065 120.056 120.400 -0.683 0.000 2.074 111 K HA -0.252 4.067 4.320 -0.002 0.000 0.209 111 K C 2.309 178.544 176.600 -0.609 0.000 1.048 111 K CA 1.639 57.392 56.287 -0.889 0.000 0.926 111 K CB -0.350 31.632 32.500 -0.864 0.000 0.713 111 K HN 0.191 nan 8.250 nan 0.000 0.444 112 R N 1.018 121.278 120.500 -0.399 0.000 2.211 112 R HA -0.165 4.174 4.340 -0.002 0.000 0.240 112 R C 1.152 177.294 176.300 -0.263 0.000 1.144 112 R CA 1.356 57.296 56.100 -0.266 0.000 0.992 112 R CB 0.115 30.313 30.300 -0.171 0.000 0.869 112 R HN 0.141 nan 8.270 nan 0.000 0.462 113 E N 0.122 120.108 120.200 -0.357 0.000 2.442 113 E HA 0.005 4.354 4.350 -0.002 0.000 0.195 113 E C 0.128 176.505 176.600 -0.372 0.000 1.030 113 E CA 0.417 56.638 56.400 -0.299 0.000 0.869 113 E CB 0.352 29.889 29.700 -0.271 0.000 0.857 113 E HN 0.371 nan 8.360 nan 0.000 0.505 114 L N 2.148 123.025 121.223 -0.577 0.000 2.603 114 L HA 0.272 4.611 4.340 -0.002 0.000 0.242 114 L C -0.063 176.567 176.870 -0.400 0.000 1.169 114 L CA -0.737 53.621 54.840 -0.803 0.000 1.029 114 L CB 0.333 41.621 42.059 -1.285 0.000 1.361 114 L HN -0.229 nan 8.230 nan 0.000 0.439 115 D N 1.516 121.885 120.400 -0.052 0.000 2.417 115 D HA 0.398 5.037 4.640 -0.002 0.000 0.250 115 D C 1.118 177.565 176.300 0.245 0.000 1.166 115 D CA 1.356 55.391 54.000 0.058 0.000 0.881 115 D CB 1.032 41.867 40.800 0.059 0.000 1.164 115 D HN 0.598 nan 8.370 nan 0.000 0.467 116 G N 3.140 112.045 108.800 0.175 0.000 2.227 116 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.168 116 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.168 116 G C 0.406 175.459 174.900 0.255 0.000 1.006 116 G CA -0.342 44.899 45.100 0.234 0.000 0.684 116 G HN 0.547 nan 8.290 nan 0.000 0.489 117 I N 1.304 121.988 120.570 0.188 0.000 2.618 117 I HA 0.142 4.311 4.170 -0.002 0.000 0.284 117 I C 1.544 177.760 176.117 0.164 0.000 1.146 117 I CA 0.574 61.990 61.300 0.193 0.000 1.425 117 I CB 1.138 39.182 38.000 0.074 0.000 1.383 117 I HN 0.217 nan 8.210 nan 0.000 0.562 118 Q N 4.091 124.023 119.800 0.221 0.000 2.402 118 Q HA 0.260 4.599 4.340 -0.002 0.000 0.231 118 Q C -0.601 175.482 176.000 0.137 0.000 0.888 118 Q CA 0.356 56.267 55.803 0.180 0.000 0.938 118 Q CB 1.226 30.098 28.738 0.224 0.000 1.086 118 Q HN 0.514 nan 8.270 nan 0.000 0.543 119 V N 0.903 120.905 119.914 0.147 0.000 2.760 119 V HA 0.297 4.416 4.120 -0.002 0.000 0.309 119 V C -1.144 174.945 176.094 -0.009 0.000 1.077 119 V CA -0.849 61.424 62.300 -0.046 0.000 0.910 119 V CB 2.231 33.815 31.823 -0.400 0.000 1.008 119 V HN 0.078 nan 8.190 nan 0.000 0.424 120 E N 4.122 124.314 120.200 -0.013 0.000 2.187 120 E HA 0.763 5.112 4.350 -0.002 0.000 0.268 120 E C -1.779 174.842 176.600 0.035 0.000 0.896 120 E CA -0.536 55.935 56.400 0.119 0.000 0.766 120 E CB 1.651 31.441 29.700 0.149 0.000 1.142 120 E HN 0.604 nan 8.360 nan 0.000 0.408 121 L N 2.976 124.249 121.223 0.083 0.000 2.371 121 L HA 0.479 4.818 4.340 -0.002 0.000 0.262 121 L C -0.598 176.337 176.870 0.108 0.000 1.006 121 L CA -0.919 53.943 54.840 0.035 0.000 0.818 121 L CB 2.257 44.303 42.059 -0.023 0.000 1.354 121 L HN 0.539 nan 8.230 nan 0.000 0.415 122 Q N 1.600 121.455 119.800 0.092 0.000 2.330 122 Q HA 0.766 5.105 4.340 -0.002 0.000 0.269 122 Q C -1.536 174.526 176.000 0.103 0.000 1.022 122 Q CA -0.548 55.321 55.803 0.109 0.000 0.796 122 Q CB 2.352 31.142 28.738 0.087 0.000 1.271 122 Q HN 0.779 nan 8.270 nan 0.000 0.450 123 A N 2.765 125.680 122.820 0.158 0.000 2.374 123 A HA 0.847 5.166 4.320 -0.002 0.000 0.317 123 A C -0.863 176.822 177.584 0.169 0.000 1.094 123 A CA -0.458 51.717 52.037 0.229 0.000 0.765 123 A CB 2.287 21.508 19.000 0.367 0.000 1.268 123 A HN 0.629 nan 8.150 nan 0.000 0.438 124 T N -0.073 114.568 114.554 0.145 0.000 2.868 124 T HA 0.463 4.812 4.350 -0.002 0.000 0.306 124 T C -2.188 172.601 174.700 0.148 0.000 1.224 124 T CA -0.464 61.603 62.100 -0.054 0.000 1.012 124 T CB 1.689 70.469 68.868 -0.146 0.000 1.221 124 T HN 0.631 nan 8.240 nan 0.000 0.499 125 D N 3.248 123.722 120.400 0.122 0.000 2.427 125 D HA 0.363 5.002 4.640 -0.002 0.000 0.226 125 D C -1.417 174.923 176.300 0.066 0.000 1.076 125 D CA -2.074 52.033 54.000 0.178 0.000 0.849 125 D CB 1.860 42.840 40.800 0.301 0.000 1.052 125 D HN 0.333 nan 8.370 nan 0.000 0.515 126 P HA -0.012 nan 4.420 nan 0.000 0.252 126 P C 0.652 177.965 177.300 0.022 0.000 1.265 126 P CA 0.380 63.493 63.100 0.021 0.000 0.775 126 P CB -0.161 31.550 31.700 0.018 0.000 1.128 127 T N -4.158 110.418 114.554 0.037 0.000 3.214 127 T HA 0.078 4.427 4.350 -0.002 0.000 0.264 127 T C 0.708 175.424 174.700 0.027 0.000 1.012 127 T CA -0.490 61.628 62.100 0.030 0.000 0.901 127 T CB -0.067 68.823 68.868 0.037 0.000 1.070 127 T HN -0.021 nan 8.240 nan 0.000 0.561 128 E N 0.000 120.212 120.200 0.021 0.000 2.725 128 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 128 E CA 0.000 56.407 56.400 0.011 0.000 0.976 128 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440