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 3imi_1_C DATA FIRST_RESID 4 DATA SEQUENCE TADNCIFCKI IDGQILCSKV YEDEHVLAFL DISQVTKGHT LVIPKVHKQD DATA SEQUENCE IFALTPEIAS HIFSVVPKIA NAIKAEFNPV GFNLLNNNGE KAGQTVFHFH DATA SEQUENCE LHLIPRYGEN DGFGAVWKSH QNEYTXENLQ NIASTIANSV K 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.717 174.700 0.028 0.000 1.109 4 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 4 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 5 A N -0.560 122.244 122.820 -0.027 0.000 2.584 5 A HA 0.354 4.675 4.320 0.000 0.000 0.164 5 A C 0.423 177.858 177.584 -0.248 0.000 1.688 5 A CA 0.812 52.746 52.037 -0.172 0.000 1.136 5 A CB -0.295 18.645 19.000 -0.099 0.000 1.290 5 A HN 0.660 nan 8.150 nan 0.000 0.420 6 D N 0.148 120.483 120.400 -0.108 0.000 2.423 6 D HA 0.096 4.736 4.640 0.000 0.000 0.212 6 D C 0.744 177.017 176.300 -0.043 0.000 1.060 6 D CA 0.723 54.678 54.000 -0.075 0.000 0.872 6 D CB -0.394 40.381 40.800 -0.043 0.000 1.012 6 D HN 0.576 nan 8.370 nan 0.000 0.503 7 N N 0.052 118.734 118.700 -0.029 0.000 2.313 7 N HA 0.073 4.813 4.740 0.000 0.000 0.207 7 N C -0.291 175.223 175.510 0.007 0.000 1.141 7 N CA -0.160 52.886 53.050 -0.008 0.000 0.830 7 N CB 0.326 38.813 38.487 -0.000 0.000 1.008 7 N HN 0.023 nan 8.380 nan 0.000 0.481 8 C N 1.025 120.328 119.300 0.005 0.000 2.540 8 C HA 0.248 4.709 4.460 0.000 0.000 0.377 8 C C 1.962 176.975 174.990 0.037 0.000 1.274 8 C CA -0.594 58.457 59.018 0.055 0.000 1.718 8 C CB -1.546 26.273 27.740 0.132 0.000 2.391 8 C HN 0.518 nan 8.230 nan 0.000 0.565 9 I N 4.649 125.211 120.570 -0.015 0.000 2.264 9 I HA -0.126 4.044 4.170 0.000 0.000 0.248 9 I C 1.594 177.788 176.117 0.128 0.000 1.111 9 I CA 1.590 62.894 61.300 0.007 0.000 1.382 9 I CB -0.328 37.648 38.000 -0.040 0.000 1.060 9 I HN 0.649 nan 8.210 nan 0.000 0.418 10 F N 0.322 120.228 119.950 -0.074 0.000 2.146 10 F HA -0.169 4.358 4.527 0.000 0.000 0.298 10 F C 2.703 178.389 175.800 -0.190 0.000 1.096 10 F CA 0.493 58.372 58.000 -0.201 0.000 1.275 10 F CB -1.663 37.081 39.000 -0.425 0.000 1.008 10 F HN 0.155 nan 8.300 nan 0.000 0.480 11 C N -0.144 119.226 119.300 0.117 0.000 2.422 11 C HA -0.165 4.295 4.460 0.000 0.000 0.279 11 C C 2.759 177.783 174.990 0.057 0.000 1.305 11 C CA 0.818 59.911 59.018 0.125 0.000 1.757 11 C CB -0.908 26.930 27.740 0.164 0.000 1.962 11 C HN 0.308 nan 8.230 nan 0.000 0.499 12 K N 0.935 121.359 120.400 0.040 0.000 2.097 12 K HA 0.048 4.368 4.320 0.000 0.000 0.205 12 K C 1.639 178.222 176.600 -0.027 0.000 1.050 12 K CA 1.225 57.516 56.287 0.006 0.000 0.938 12 K CB -0.251 32.252 32.500 0.005 0.000 0.718 12 K HN 0.450 nan 8.250 nan 0.000 0.442 13 I N 0.140 120.680 120.570 -0.051 0.000 2.252 13 I HA -0.256 3.914 4.170 0.000 0.000 0.245 13 I C 1.949 177.990 176.117 -0.126 0.000 1.102 13 I CA 1.115 62.323 61.300 -0.153 0.000 1.385 13 I CB -0.231 37.564 38.000 -0.342 0.000 1.064 13 I HN 0.107 nan 8.210 nan 0.000 0.414 14 I N 0.775 121.303 120.570 -0.069 0.000 2.208 14 I HA -0.318 3.852 4.170 0.000 0.000 0.245 14 I C 2.023 178.129 176.117 -0.018 0.000 1.097 14 I CA 1.577 62.862 61.300 -0.025 0.000 1.363 14 I CB -0.396 37.628 38.000 0.039 0.000 1.051 14 I HN 0.216 nan 8.210 nan 0.000 0.413 15 D N 0.632 121.027 120.400 -0.008 0.000 2.371 15 D HA -0.025 4.615 4.640 0.000 0.000 0.221 15 D C 1.451 177.737 176.300 -0.024 0.000 0.986 15 D CA 0.998 54.993 54.000 -0.007 0.000 0.899 15 D CB -0.053 40.749 40.800 0.003 0.000 0.902 15 D HN 0.406 nan 8.370 nan 0.000 0.530 16 G N 0.449 109.224 108.800 -0.042 0.000 2.147 16 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 16 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 16 G C 0.889 175.763 174.900 -0.043 0.000 1.005 16 G CA 0.542 45.612 45.100 -0.049 0.000 0.713 16 G HN 0.469 nan 8.290 nan 0.000 0.515 17 Q N -1.118 118.658 119.800 -0.040 0.000 2.376 17 Q HA 0.418 4.758 4.340 0.000 0.000 0.206 17 Q C 1.126 177.103 176.000 -0.039 0.000 0.921 17 Q CA 0.586 56.370 55.803 -0.032 0.000 0.911 17 Q CB 0.795 29.520 28.738 -0.021 0.000 1.032 17 Q HN 0.687 nan 8.270 nan 0.000 0.510 18 I N 0.748 121.284 120.570 -0.057 0.000 2.689 18 I HA 0.284 4.454 4.170 0.000 0.000 0.299 18 I C -0.677 175.379 176.117 -0.101 0.000 1.059 18 I CA -0.957 60.302 61.300 -0.068 0.000 1.055 18 I CB 2.109 40.068 38.000 -0.069 0.000 1.243 18 I HN -0.037 nan 8.210 nan 0.000 0.425 19 L N 4.119 125.286 121.223 -0.094 0.000 2.439 19 L HA 0.607 4.948 4.340 0.000 0.000 0.259 19 L C -0.221 176.549 176.870 -0.168 0.000 1.129 19 L CA -0.399 54.375 54.840 -0.111 0.000 0.803 19 L CB 1.354 43.371 42.059 -0.071 0.000 1.161 19 L HN 0.768 nan 8.230 nan 0.000 0.462 20 C N -2.020 117.171 119.300 -0.182 0.000 3.320 20 C HA 0.586 5.046 4.460 0.000 0.000 0.335 20 C C -0.374 174.560 174.990 -0.093 0.000 1.430 20 C CA -0.918 57.966 59.018 -0.223 0.000 1.271 20 C CB 1.459 28.861 27.740 -0.562 0.000 1.609 20 C HN 0.670 nan 8.230 nan 0.000 0.457 21 S N 1.412 117.105 115.700 -0.011 0.000 2.592 21 S HA 0.300 4.770 4.470 0.000 0.000 0.305 21 S C -0.206 174.451 174.600 0.096 0.000 1.118 21 S CA -0.221 58.005 58.200 0.043 0.000 1.075 21 S CB -0.106 63.131 63.200 0.062 0.000 1.107 21 S HN 0.708 nan 8.310 nan 0.000 0.503 22 K N 2.249 122.687 120.400 0.064 0.000 2.412 22 K HA 0.221 4.541 4.320 0.000 0.000 0.281 22 K C 0.355 177.019 176.600 0.106 0.000 1.027 22 K CA -0.094 56.251 56.287 0.096 0.000 0.989 22 K CB 0.527 33.048 32.500 0.034 0.000 0.935 22 K HN 0.326 nan 8.250 nan 0.000 0.475 23 V N 4.457 124.455 119.914 0.141 0.000 3.048 23 V HA 0.099 4.219 4.120 0.000 0.000 0.241 23 V C -0.537 175.677 176.094 0.201 0.000 1.129 23 V CA 0.260 62.647 62.300 0.144 0.000 1.128 23 V CB 0.029 31.932 31.823 0.132 0.000 0.849 23 V HN 0.805 nan 8.190 nan 0.000 0.475 24 Y N -0.190 120.133 120.300 0.040 0.000 2.604 24 Y HA 0.625 5.175 4.550 0.000 0.000 0.331 24 Y C -1.149 174.771 175.900 0.035 0.000 1.158 24 Y CA -1.029 57.087 58.100 0.028 0.000 1.056 24 Y CB 1.614 40.084 38.460 0.017 0.000 1.330 24 Y HN 0.111 nan 8.280 nan 0.000 0.457 25 E N 3.511 123.238 120.200 -0.787 0.000 2.354 25 E HA 0.380 4.731 4.350 0.000 0.000 0.283 25 E C -2.139 174.076 176.600 -0.641 0.000 0.938 25 E CA -0.603 55.514 56.400 -0.473 0.000 0.777 25 E CB 1.807 31.377 29.700 -0.217 0.000 1.222 25 E HN 0.723 nan 8.360 nan 0.000 0.423 26 D N 1.452 121.676 120.400 -0.295 0.000 2.867 26 D HA 0.068 4.708 4.640 0.000 0.000 0.308 26 D C 0.676 176.897 176.300 -0.132 0.000 1.202 26 D CA -0.537 53.355 54.000 -0.179 0.000 1.035 26 D CB 0.252 41.047 40.800 -0.008 0.000 1.427 26 D HN 0.474 nan 8.370 nan 0.000 0.570 27 E N -1.497 118.594 120.200 -0.182 0.000 2.204 27 E HA -0.215 4.135 4.350 0.000 0.000 0.195 27 E C 0.773 177.080 176.600 -0.489 0.000 0.990 27 E CA 1.174 57.356 56.400 -0.363 0.000 0.821 27 E CB 0.031 29.427 29.700 -0.506 0.000 0.750 27 E HN 0.421 nan 8.360 nan 0.000 0.477 28 H N -1.583 117.424 119.070 -0.105 0.000 2.885 28 H HA 0.249 4.806 4.556 0.000 0.000 0.260 28 H C 0.073 175.417 175.328 0.027 0.000 0.985 28 H CA 0.245 56.232 56.048 -0.102 0.000 1.210 28 H CB 1.404 30.953 29.762 -0.355 0.000 1.466 28 H HN 0.030 nan 8.280 nan 0.000 0.493 29 V N 1.253 121.265 119.914 0.165 0.000 3.078 29 V HA 0.488 4.608 4.120 0.000 0.000 0.311 29 V C -1.716 174.474 176.094 0.161 0.000 1.138 29 V CA -0.899 61.519 62.300 0.196 0.000 1.007 29 V CB 3.069 35.042 31.823 0.250 0.000 1.045 29 V HN 0.065 nan 8.190 nan 0.000 0.432 30 L N 4.425 125.750 121.223 0.169 0.000 2.408 30 L HA 1.006 5.346 4.340 0.000 0.000 0.268 30 L C -0.505 176.458 176.870 0.154 0.000 0.986 30 L CA 0.048 54.984 54.840 0.161 0.000 0.820 30 L CB 1.771 43.925 42.059 0.159 0.000 1.303 30 L HN 0.996 nan 8.230 nan 0.000 0.411 31 A N 4.134 127.058 122.820 0.172 0.000 2.371 31 A HA 0.914 5.235 4.320 0.000 0.000 0.311 31 A C -1.398 176.245 177.584 0.099 0.000 1.068 31 A CA -0.365 51.684 52.037 0.020 0.000 0.744 31 A CB 0.909 19.957 19.000 0.080 0.000 1.239 31 A HN 0.821 nan 8.150 nan 0.000 0.435 32 F N -0.257 119.649 119.950 -0.074 0.000 2.686 32 F HA 0.690 5.217 4.527 0.000 0.000 0.311 32 F C -1.115 174.625 175.800 -0.100 0.000 1.128 32 F CA -1.382 56.569 58.000 -0.081 0.000 0.946 32 F CB 0.847 39.772 39.000 -0.125 0.000 1.336 32 F HN 0.434 nan 8.300 nan 0.000 0.457 33 L N 2.015 123.315 121.223 0.129 0.000 2.456 33 L HA 0.165 4.505 4.340 0.000 0.000 0.272 33 L C 0.091 176.941 176.870 -0.032 0.000 1.189 33 L CA -0.045 54.797 54.840 0.005 0.000 0.846 33 L CB 0.178 42.262 42.059 0.042 0.000 1.111 33 L HN 0.627 nan 8.230 nan 0.000 0.475 34 D N 2.786 123.023 120.400 -0.271 0.000 2.317 34 D HA 0.072 4.712 4.640 0.000 0.000 0.252 34 D C 0.898 177.119 176.300 -0.131 0.000 1.174 34 D CA -0.498 53.321 54.000 -0.302 0.000 0.866 34 D CB 1.319 41.611 40.800 -0.846 0.000 1.127 34 D HN 0.419 nan 8.370 nan 0.000 0.467 35 I N 1.629 122.201 120.570 0.003 0.000 2.700 35 I HA -0.157 4.013 4.170 0.000 0.000 0.261 35 I C 1.612 177.750 176.117 0.035 0.000 1.219 35 I CA 0.813 62.130 61.300 0.028 0.000 1.463 35 I CB -0.675 37.355 38.000 0.050 0.000 1.092 35 I HN 0.093 nan 8.210 nan 0.000 0.452 36 S N -0.109 115.620 115.700 0.048 0.000 2.453 36 S HA -0.074 4.396 4.470 0.000 0.000 0.231 36 S C 0.697 175.372 174.600 0.125 0.000 1.005 36 S CA 0.343 58.601 58.200 0.098 0.000 0.949 36 S CB -0.482 62.813 63.200 0.159 0.000 0.774 36 S HN 0.587 nan 8.310 nan 0.000 0.510 37 Q N 0.699 120.577 119.800 0.131 0.000 2.413 37 Q HA -0.149 4.191 4.340 0.000 0.000 0.364 37 Q C 1.226 177.331 176.000 0.175 0.000 1.359 37 Q CA 0.663 56.564 55.803 0.163 0.000 1.097 37 Q CB -1.995 26.775 28.738 0.054 0.000 1.286 37 Q HN 0.634 nan 8.270 nan 0.000 0.358 38 V N -1.565 118.508 119.914 0.265 0.000 2.568 38 V HA -0.119 4.001 4.120 0.000 0.000 0.253 38 V C 1.087 177.203 176.094 0.037 0.000 1.072 38 V CA 2.023 64.367 62.300 0.074 0.000 1.084 38 V CB -0.518 31.273 31.823 -0.053 0.000 0.676 38 V HN 0.662 nan 8.190 nan 0.000 0.469 39 T N -2.955 111.629 114.554 0.051 0.000 2.868 39 T HA 0.397 4.747 4.350 0.000 0.000 0.306 39 T C -0.764 173.981 174.700 0.074 0.000 1.224 39 T CA -0.844 61.306 62.100 0.082 0.000 1.012 39 T CB 2.077 71.020 68.868 0.125 0.000 1.221 39 T HN 0.361 nan 8.240 nan 0.000 0.499 40 K N 0.445 120.838 120.400 -0.010 0.000 2.436 40 K HA 0.400 4.720 4.320 0.000 0.000 0.282 40 K C 1.382 177.884 176.600 -0.163 0.000 1.044 40 K CA 1.330 57.498 56.287 -0.200 0.000 1.028 40 K CB -0.557 31.635 32.500 -0.513 0.000 0.919 40 K HN 1.248 nan 8.250 nan 0.000 0.474 41 G N 2.941 111.671 108.800 -0.116 0.000 2.176 41 G HA2 -0.294 3.666 3.960 0.000 0.000 0.232 41 G HA3 -0.294 3.666 3.960 0.000 0.000 0.232 41 G C 0.018 175.004 174.900 0.143 0.000 0.986 41 G CA 0.292 45.426 45.100 0.056 0.000 0.643 41 G HN 0.940 nan 8.290 nan 0.000 0.522 42 H N 1.457 120.520 119.070 -0.010 0.000 3.216 42 H HA 0.338 4.894 4.556 0.000 0.000 0.283 42 H C -0.386 174.941 175.328 -0.002 0.000 0.921 42 H CA 1.229 57.260 56.048 -0.029 0.000 1.419 42 H CB 0.293 30.039 29.762 -0.026 0.000 1.460 42 H HN 0.172 nan 8.280 nan 0.000 0.553 43 T N 6.522 121.154 114.554 0.130 0.000 2.907 43 T HA 0.418 4.768 4.350 0.000 0.000 0.292 43 T C -0.276 174.345 174.700 -0.131 0.000 1.043 43 T CA -0.798 61.273 62.100 -0.049 0.000 1.003 43 T CB 1.484 70.370 68.868 0.030 0.000 1.084 43 T HN 0.464 nan 8.240 nan 0.000 0.483 44 L N 1.829 122.815 121.223 -0.395 0.000 2.334 44 L HA 0.801 5.141 4.340 0.000 0.000 0.273 44 L C -0.878 175.703 176.870 -0.481 0.000 1.013 44 L CA -1.199 53.336 54.840 -0.508 0.000 0.816 44 L CB 1.922 43.466 42.059 -0.858 0.000 1.278 44 L HN 0.298 nan 8.230 nan 0.000 0.431 45 V N 3.946 123.700 119.914 -0.266 0.000 2.444 45 V HA 0.539 4.659 4.120 0.000 0.000 0.294 45 V C -0.235 175.856 176.094 -0.005 0.000 1.022 45 V CA -0.466 61.768 62.300 -0.111 0.000 0.850 45 V CB 1.954 33.781 31.823 0.007 0.000 0.992 45 V HN 0.642 nan 8.190 nan 0.000 0.426 46 I N 3.257 123.854 120.570 0.045 0.000 2.828 46 I HA 0.806 4.976 4.170 0.000 0.000 0.302 46 I C -2.852 173.448 176.117 0.305 0.000 1.101 46 I CA -2.721 58.719 61.300 0.233 0.000 1.031 46 I CB 3.159 41.253 38.000 0.157 0.000 1.231 46 I HN 0.368 nan 8.210 nan 0.000 0.427 47 P HA 0.246 nan 4.420 nan 0.000 0.278 47 P C -0.541 176.980 177.300 0.368 0.000 1.238 47 P CA -0.353 62.931 63.100 0.307 0.000 0.794 47 P CB 1.368 33.194 31.700 0.211 0.000 0.955 48 K N 0.630 121.185 120.400 0.258 0.000 2.288 48 K HA 0.026 4.346 4.320 0.000 0.000 0.201 48 K C 0.965 177.727 176.600 0.270 0.000 1.048 48 K CA 0.581 57.007 56.287 0.231 0.000 0.956 48 K CB -0.047 32.529 32.500 0.127 0.000 0.746 48 K HN 0.246 nan 8.250 nan 0.000 0.461 49 V N 1.506 121.560 119.914 0.233 0.000 2.732 49 V HA 0.015 4.136 4.120 0.000 0.000 0.297 49 V C -0.722 175.492 176.094 0.199 0.000 1.060 49 V CA -0.488 61.934 62.300 0.203 0.000 1.038 49 V CB 0.839 32.744 31.823 0.137 0.000 1.003 49 V HN 0.232 nan 8.190 nan 0.000 0.481 50 H N 6.323 125.472 119.070 0.131 0.000 2.934 50 H HA 0.428 4.984 4.556 0.000 0.000 0.273 50 H C -0.548 174.753 175.328 -0.045 0.000 1.121 50 H CA -0.032 56.037 56.048 0.036 0.000 1.451 50 H CB 0.114 29.981 29.762 0.175 0.000 1.469 50 H HN 0.498 nan 8.280 nan 0.000 0.476 51 K N 4.619 124.693 120.400 -0.543 0.000 2.463 51 K HA 0.043 4.363 4.320 0.000 0.000 0.255 51 K C 0.610 176.980 176.600 -0.384 0.000 0.942 51 K CA -0.636 55.467 56.287 -0.306 0.000 0.814 51 K CB 1.852 34.251 32.500 -0.169 0.000 1.122 51 K HN 0.788 nan 8.250 nan 0.000 0.425 52 Q N 1.298 120.986 119.800 -0.187 0.000 2.124 52 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 52 Q C -0.502 175.583 176.000 0.142 0.000 0.977 52 Q CA 2.068 57.873 55.803 0.003 0.000 0.850 52 Q CB 0.398 29.242 28.738 0.177 0.000 0.901 52 Q HN 0.754 nan 8.270 nan 0.000 0.429 53 D N -2.724 117.773 120.400 0.163 0.000 2.779 53 D HA -0.007 4.634 4.640 0.000 0.000 0.331 53 D C 0.260 176.652 176.300 0.154 0.000 1.331 53 D CA -0.579 53.552 54.000 0.219 0.000 0.866 53 D CB -0.320 40.597 40.800 0.196 0.000 1.409 53 D HN -0.049 nan 8.370 nan 0.000 0.486 54 I N -0.390 120.201 120.570 0.036 0.000 2.264 54 I HA -0.093 4.077 4.170 0.000 0.000 0.248 54 I C 1.397 177.336 176.117 -0.296 0.000 1.111 54 I CA 1.451 62.619 61.300 -0.219 0.000 1.382 54 I CB -0.416 37.392 38.000 -0.321 0.000 1.060 54 I HN 0.437 nan 8.210 nan 0.000 0.418 55 F N 0.687 120.652 119.950 0.026 0.000 2.365 55 F HA -0.001 4.526 4.527 0.000 0.000 0.300 55 F C 2.372 178.159 175.800 -0.021 0.000 1.090 55 F CA 0.892 58.893 58.000 0.001 0.000 1.408 55 F CB -1.232 37.782 39.000 0.025 0.000 1.060 55 F HN 0.137 nan 8.300 nan 0.000 0.534 56 A N -0.527 122.358 122.820 0.109 0.000 2.275 56 A HA 0.251 4.571 4.320 0.000 0.000 0.212 56 A C 0.701 178.262 177.584 -0.039 0.000 1.201 56 A CA -0.014 52.053 52.037 0.049 0.000 0.843 56 A CB -0.418 18.616 19.000 0.056 0.000 0.873 56 A HN 0.067 nan 8.150 nan 0.000 0.492 57 L N 1.845 122.993 121.223 -0.125 0.000 2.416 57 L HA 0.246 4.586 4.340 0.000 0.000 0.272 57 L C 1.142 177.942 176.870 -0.117 0.000 1.161 57 L CA 0.527 55.254 54.840 -0.189 0.000 0.845 57 L CB 0.788 42.622 42.059 -0.376 0.000 1.119 57 L HN 0.389 nan 8.230 nan 0.000 0.464 58 T N 0.928 115.426 114.554 -0.092 0.000 2.899 58 T HA 0.360 4.710 4.350 0.000 0.000 0.284 58 T C -1.838 172.807 174.700 -0.093 0.000 1.004 58 T CA -1.644 60.416 62.100 -0.066 0.000 1.043 58 T CB 0.908 69.754 68.868 -0.037 0.000 1.013 58 T HN 0.414 nan 8.240 nan 0.000 0.518 59 P HA -0.115 nan 4.420 nan 0.000 0.216 59 P C 1.524 178.750 177.300 -0.124 0.000 1.150 59 P CA 1.051 64.091 63.100 -0.100 0.000 0.837 59 P CB 0.090 31.743 31.700 -0.079 0.000 0.786 60 E N 0.040 120.173 120.200 -0.112 0.000 2.049 60 E HA -0.194 4.156 4.350 0.000 0.000 0.198 60 E C 1.901 178.415 176.600 -0.143 0.000 1.007 60 E CA 1.550 57.860 56.400 -0.150 0.000 0.809 60 E CB -1.075 28.587 29.700 -0.064 0.000 0.749 60 E HN 0.011 nan 8.360 nan 0.000 0.450 61 I N 0.964 121.506 120.570 -0.047 0.000 2.202 61 I HA -0.166 4.004 4.170 0.000 0.000 0.242 61 I C 2.462 178.552 176.117 -0.044 0.000 1.091 61 I CA 1.345 62.653 61.300 0.013 0.000 1.368 61 I CB -1.744 36.247 38.000 -0.016 0.000 1.058 61 I HN 0.273 nan 8.210 nan 0.000 0.410 62 A N 0.603 123.344 122.820 -0.131 0.000 1.917 62 A HA -0.223 4.097 4.320 0.000 0.000 0.219 62 A C 2.612 180.155 177.584 -0.069 0.000 1.182 62 A CA 2.410 54.353 52.037 -0.156 0.000 0.633 62 A CB -0.856 18.022 19.000 -0.203 0.000 0.819 62 A HN 0.440 nan 8.150 nan 0.000 0.448 63 S N -0.940 114.690 115.700 -0.117 0.000 2.348 63 S HA -0.191 4.279 4.470 0.000 0.000 0.221 63 S C 1.781 176.341 174.600 -0.067 0.000 1.033 63 S CA 1.683 59.811 58.200 -0.120 0.000 1.010 63 S CB -0.606 62.444 63.200 -0.249 0.000 0.891 63 S HN 0.813 nan 8.310 nan 0.000 0.442 64 H N 0.664 119.723 119.070 -0.018 0.000 2.387 64 H HA 0.024 4.580 4.556 0.000 0.000 0.299 64 H C 2.024 177.400 175.328 0.081 0.000 1.099 64 H CA 1.499 57.552 56.048 0.008 0.000 1.315 64 H CB -0.184 29.547 29.762 -0.051 0.000 1.380 64 H HN 0.281 nan 8.280 nan 0.000 0.513 65 I N -0.536 120.165 120.570 0.218 0.000 2.179 65 I HA -0.275 3.895 4.170 0.000 0.000 0.242 65 I C 1.782 178.036 176.117 0.228 0.000 1.088 65 I CA 1.154 62.588 61.300 0.223 0.000 1.357 65 I CB -0.128 38.005 38.000 0.222 0.000 1.051 65 I HN 0.197 nan 8.210 nan 0.000 0.409 66 F N 1.298 121.267 119.950 0.031 0.000 2.416 66 F HA -0.123 4.404 4.527 0.000 0.000 0.296 66 F C 2.817 178.610 175.800 -0.012 0.000 1.099 66 F CA 1.013 59.019 58.000 0.010 0.000 1.427 66 F CB -0.290 38.706 39.000 -0.007 0.000 1.079 66 F HN 0.077 nan 8.300 nan 0.000 0.536 67 S N -0.385 115.363 115.700 0.080 0.000 2.419 67 S HA -0.155 4.316 4.470 0.000 0.000 0.235 67 S C 1.882 176.426 174.600 -0.093 0.000 1.019 67 S CA 1.332 59.530 58.200 -0.003 0.000 0.982 67 S CB -1.324 61.899 63.200 0.039 0.000 0.789 67 S HN 0.277 nan 8.310 nan 0.000 0.490 68 V N -1.528 118.318 119.914 -0.114 0.000 3.650 68 V HA 0.292 4.412 4.120 0.000 0.000 0.271 68 V C 1.951 177.863 176.094 -0.303 0.000 1.281 68 V CA 0.310 62.466 62.300 -0.240 0.000 1.120 68 V CB -0.550 31.088 31.823 -0.308 0.000 0.856 68 V HN 0.316 nan 8.190 nan 0.000 0.443 69 V N 1.130 120.852 119.914 -0.320 0.000 2.343 69 V HA -0.091 4.029 4.120 0.000 0.000 0.247 69 V C 0.487 176.368 176.094 -0.355 0.000 1.051 69 V CA 2.876 64.958 62.300 -0.364 0.000 1.036 69 V CB -1.605 29.873 31.823 -0.575 0.000 0.654 69 V HN 0.509 nan 8.190 nan 0.000 0.451 70 P HA -0.161 nan 4.420 nan 0.000 0.215 70 P C 1.647 178.793 177.300 -0.257 0.000 1.157 70 P CA 1.490 64.410 63.100 -0.299 0.000 0.868 70 P CB -0.057 31.499 31.700 -0.241 0.000 0.788 71 K N -0.667 119.590 120.400 -0.238 0.000 2.032 71 K HA -0.136 4.185 4.320 0.000 0.000 0.209 71 K C 2.105 178.582 176.600 -0.205 0.000 1.048 71 K CA 1.413 57.574 56.287 -0.210 0.000 0.927 71 K CB -0.707 31.652 32.500 -0.235 0.000 0.712 71 K HN 0.151 nan 8.250 nan 0.000 0.441 72 I N 0.844 121.274 120.570 -0.233 0.000 2.202 72 I HA -0.267 3.903 4.170 0.000 0.000 0.242 72 I C 2.538 178.580 176.117 -0.125 0.000 1.091 72 I CA 1.060 62.268 61.300 -0.154 0.000 1.368 72 I CB -0.426 37.493 38.000 -0.136 0.000 1.058 72 I HN 0.161 nan 8.210 nan 0.000 0.410 73 A N 0.996 123.679 122.820 -0.228 0.000 1.883 73 A HA -0.244 4.077 4.320 0.000 0.000 0.217 73 A C 2.141 179.493 177.584 -0.386 0.000 1.186 73 A CA 2.040 53.807 52.037 -0.450 0.000 0.624 73 A CB -0.767 17.796 19.000 -0.728 0.000 0.822 73 A HN 0.434 nan 8.150 nan 0.000 0.444 74 N N 0.160 118.692 118.700 -0.280 0.000 2.120 74 N HA -0.124 4.616 4.740 0.000 0.000 0.188 74 N C 2.007 177.442 175.510 -0.124 0.000 1.024 74 N CA 1.467 54.399 53.050 -0.195 0.000 0.852 74 N CB -0.497 37.893 38.487 -0.162 0.000 1.003 74 N HN 0.462 nan 8.380 nan 0.000 0.424 75 A N 1.627 124.386 122.820 -0.102 0.000 1.892 75 A HA -0.145 4.175 4.320 0.000 0.000 0.218 75 A C 2.323 179.881 177.584 -0.043 0.000 1.188 75 A CA 1.163 53.161 52.037 -0.065 0.000 0.631 75 A CB -0.760 18.214 19.000 -0.042 0.000 0.822 75 A HN 0.247 nan 8.150 nan 0.000 0.447 76 I N -0.757 119.830 120.570 0.027 0.000 2.226 76 I HA -0.247 3.923 4.170 0.000 0.000 0.245 76 I C 2.568 178.783 176.117 0.164 0.000 1.100 76 I CA 1.850 63.258 61.300 0.181 0.000 1.374 76 I CB -0.252 37.966 38.000 0.363 0.000 1.057 76 I HN 0.414 nan 8.210 nan 0.000 0.413 77 K N 1.486 121.919 120.400 0.055 0.000 2.097 77 K HA -0.140 4.180 4.320 0.000 0.000 0.205 77 K C 2.177 178.780 176.600 0.005 0.000 1.050 77 K CA 1.348 57.659 56.287 0.039 0.000 0.938 77 K CB -0.059 32.403 32.500 -0.064 0.000 0.718 77 K HN 0.266 nan 8.250 nan 0.000 0.442 78 A N 1.155 123.946 122.820 -0.049 0.000 1.969 78 A HA -0.117 4.203 4.320 0.000 0.000 0.218 78 A C 1.702 179.220 177.584 -0.110 0.000 1.169 78 A CA 1.368 53.364 52.037 -0.069 0.000 0.635 78 A CB -0.185 18.768 19.000 -0.078 0.000 0.810 78 A HN 0.334 nan 8.150 nan 0.000 0.445 79 E N -1.513 118.561 120.200 -0.210 0.000 2.251 79 E HA 0.092 4.442 4.350 0.000 0.000 0.194 79 E C 0.586 176.900 176.600 -0.476 0.000 0.964 79 E CA 0.642 56.776 56.400 -0.444 0.000 0.868 79 E CB -0.065 29.175 29.700 -0.767 0.000 0.828 79 E HN 0.677 nan 8.360 nan 0.000 0.481 80 F N 0.583 120.608 119.950 0.125 0.000 2.706 80 F HA 0.256 4.783 4.527 0.000 0.000 0.313 80 F C 0.113 176.059 175.800 0.244 0.000 1.096 80 F CA -0.636 57.480 58.000 0.192 0.000 1.219 80 F CB -0.020 39.158 39.000 0.297 0.000 1.051 80 F HN -0.215 nan 8.300 nan 0.000 0.568 81 N N 0.767 119.628 118.700 0.268 0.000 2.705 81 N HA -0.145 4.595 4.740 0.000 0.000 0.255 81 N C -2.535 173.102 175.510 0.211 0.000 1.008 81 N CA 0.499 53.663 53.050 0.190 0.000 0.742 81 N CB -1.446 37.131 38.487 0.149 0.000 0.906 81 N HN 0.225 nan 8.380 nan 0.000 0.541 82 P HA 0.036 nan 4.420 nan 0.000 0.270 82 P C 0.994 178.261 177.300 -0.055 0.000 1.223 82 P CA -0.306 62.692 63.100 -0.169 0.000 0.785 82 P CB 1.096 32.570 31.700 -0.376 0.000 0.923 83 V N 0.071 119.935 119.914 -0.084 0.000 3.406 83 V HA 0.288 4.408 4.120 0.000 0.000 0.263 83 V C 0.692 176.771 176.094 -0.025 0.000 1.172 83 V CA 1.646 63.933 62.300 -0.021 0.000 1.140 83 V CB -0.514 31.311 31.823 0.003 0.000 0.784 83 V HN 0.870 nan 8.190 nan 0.000 0.467 84 G N -1.345 107.425 108.800 -0.050 0.000 2.606 84 G HA2 0.550 4.510 3.960 0.000 0.000 0.300 84 G HA3 0.550 4.510 3.960 0.000 0.000 0.300 84 G C -2.080 172.863 174.900 0.071 0.000 1.360 84 G CA -0.517 44.586 45.100 0.005 0.000 0.783 84 G HN 0.049 nan 8.290 nan 0.000 0.484 85 F N -0.219 119.670 119.950 -0.103 0.000 2.654 85 F HA 0.533 5.060 4.527 0.000 0.000 0.314 85 F C -1.223 174.522 175.800 -0.092 0.000 1.116 85 F CA -0.708 57.227 58.000 -0.109 0.000 1.017 85 F CB 2.206 41.148 39.000 -0.098 0.000 1.285 85 F HN 0.524 nan 8.300 nan 0.000 0.448 86 N N 4.230 122.785 118.700 -0.242 0.000 2.265 86 N HA 0.773 5.513 4.740 0.000 0.000 0.300 86 N C -1.812 173.592 175.510 -0.177 0.000 1.148 86 N CA -0.775 52.180 53.050 -0.159 0.000 0.772 86 N CB 2.425 40.735 38.487 -0.295 0.000 1.434 86 N HN 0.366 nan 8.380 nan 0.000 0.481 87 L N 1.593 122.789 121.223 -0.046 0.000 2.329 87 L HA 0.651 4.991 4.340 0.000 0.000 0.279 87 L C -1.274 175.550 176.870 -0.077 0.000 1.014 87 L CA -0.914 53.925 54.840 -0.002 0.000 0.814 87 L CB 1.399 43.544 42.059 0.142 0.000 1.257 87 L HN 0.317 nan 8.230 nan 0.000 0.424 88 L N 3.999 125.167 121.223 -0.092 0.000 2.431 88 L HA 0.561 4.901 4.340 0.000 0.000 0.266 88 L C -1.078 175.788 176.870 -0.006 0.000 0.978 88 L CA -0.099 54.688 54.840 -0.088 0.000 0.822 88 L CB 2.089 43.979 42.059 -0.281 0.000 1.310 88 L HN 0.678 nan 8.230 nan 0.000 0.409 89 N N 3.099 121.775 118.700 -0.040 0.000 2.397 89 N HA 0.411 5.151 4.740 0.000 0.000 0.291 89 N C -1.875 173.562 175.510 -0.122 0.000 1.065 89 N CA -0.519 52.438 53.050 -0.156 0.000 0.884 89 N CB 1.532 39.907 38.487 -0.188 0.000 1.551 89 N HN 0.650 nan 8.380 nan 0.000 0.487 90 N N 2.368 120.959 118.700 -0.182 0.000 2.392 90 N HA 0.352 5.092 4.740 0.000 0.000 0.283 90 N C -1.326 174.099 175.510 -0.142 0.000 1.003 90 N CA -0.432 52.550 53.050 -0.114 0.000 0.892 90 N CB 1.194 39.636 38.487 -0.076 0.000 1.193 90 N HN 0.523 nan 8.380 nan 0.000 0.487 91 N N 1.104 119.772 118.700 -0.053 0.000 2.491 91 N HA 0.521 5.261 4.740 0.000 0.000 0.274 91 N C -0.021 175.565 175.510 0.126 0.000 1.023 91 N CA -0.422 52.635 53.050 0.011 0.000 0.902 91 N CB 2.132 40.591 38.487 -0.047 0.000 1.267 91 N HN 0.768 nan 8.380 nan 0.000 0.503 92 G N 1.512 110.412 108.800 0.166 0.000 2.784 92 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 92 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 92 G C 0.663 175.682 174.900 0.199 0.000 1.156 92 G CA -0.259 44.994 45.100 0.254 0.000 0.757 92 G HN 0.523 nan 8.290 nan 0.000 0.642 93 E N 0.824 121.206 120.200 0.304 0.000 2.070 93 E HA -0.159 4.191 4.350 0.000 0.000 0.197 93 E C 2.044 178.727 176.600 0.138 0.000 1.004 93 E CA 2.349 58.898 56.400 0.249 0.000 0.805 93 E CB -0.134 29.727 29.700 0.269 0.000 0.744 93 E HN 0.661 nan 8.360 nan 0.000 0.451 94 K N -0.709 119.763 120.400 0.122 0.000 2.525 94 K HA 0.152 4.472 4.320 0.000 0.000 0.192 94 K C 0.913 177.558 176.600 0.075 0.000 1.029 94 K CA 0.543 56.882 56.287 0.086 0.000 1.029 94 K CB 0.267 32.812 32.500 0.075 0.000 0.814 94 K HN 0.198 nan 8.250 nan 0.000 0.503 95 A N -0.021 122.847 122.820 0.079 0.000 2.508 95 A HA 0.370 4.690 4.320 0.000 0.000 0.257 95 A C 1.098 178.707 177.584 0.042 0.000 1.226 95 A CA 0.350 52.425 52.037 0.063 0.000 0.947 95 A CB 0.355 19.399 19.000 0.073 0.000 1.079 95 A HN 0.289 nan 8.150 nan 0.000 0.531 96 G N -0.664 108.160 108.800 0.040 0.000 2.159 96 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 96 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 96 G C 0.143 175.033 174.900 -0.017 0.000 0.986 96 G CA 0.235 45.349 45.100 0.024 0.000 0.651 96 G HN 0.721 nan 8.290 nan 0.000 0.523 97 Q N 0.842 120.597 119.800 -0.074 0.000 2.297 97 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 97 Q C 1.659 177.453 176.000 -0.343 0.000 1.006 97 Q CA 0.790 56.434 55.803 -0.267 0.000 0.896 97 Q CB 0.570 29.034 28.738 -0.456 0.000 1.186 97 Q HN 0.516 nan 8.270 nan 0.000 0.392 98 T N -0.737 113.660 114.554 -0.262 0.000 3.026 98 T HA 0.194 4.544 4.350 0.000 0.000 0.245 98 T C 0.329 174.912 174.700 -0.195 0.000 1.004 98 T CA -0.062 61.962 62.100 -0.127 0.000 1.069 98 T CB 0.415 69.290 68.868 0.011 0.000 1.005 98 T HN 0.287 nan 8.240 nan 0.000 0.472 99 V N 2.546 122.306 119.914 -0.257 0.000 2.370 99 V HA 0.450 4.570 4.120 0.000 0.000 0.283 99 V C -0.673 175.261 176.094 -0.267 0.000 1.023 99 V CA -0.890 61.242 62.300 -0.280 0.000 0.857 99 V CB 0.615 32.046 31.823 -0.652 0.000 0.985 99 V HN 0.406 nan 8.190 nan 0.000 0.443 100 F N 4.143 124.116 119.950 0.037 0.000 2.833 100 F HA 0.323 4.850 4.527 0.000 0.000 0.327 100 F C 0.620 176.533 175.800 0.188 0.000 1.184 100 F CA -0.069 58.007 58.000 0.127 0.000 1.328 100 F CB -0.375 38.700 39.000 0.124 0.000 1.440 100 F HN 0.596 nan 8.300 nan 0.000 0.569 101 H N -0.518 118.637 119.070 0.142 0.000 2.840 101 H HA 0.248 4.804 4.556 0.000 0.000 0.340 101 H C -0.592 174.932 175.328 0.327 0.000 1.004 101 H CA -1.253 54.886 56.048 0.151 0.000 1.288 101 H CB 0.908 30.841 29.762 0.285 0.000 1.607 101 H HN 0.095 nan 8.280 nan 0.000 0.522 102 F N 7.283 127.258 119.950 0.040 0.000 2.623 102 F HA 0.098 4.625 4.527 0.000 0.000 0.386 102 F C -0.380 175.632 175.800 0.353 0.000 1.068 102 F CA 0.867 58.932 58.000 0.108 0.000 1.265 102 F CB 0.179 39.152 39.000 -0.045 0.000 1.026 102 F HN 0.672 nan 8.300 nan 0.000 0.568 103 H N 5.441 124.008 119.070 -0.839 0.000 3.079 103 H HA 0.406 4.962 4.556 0.000 0.000 0.356 103 H C -1.917 172.943 175.328 -0.780 0.000 1.221 103 H CA -1.327 54.389 56.048 -0.553 0.000 1.185 103 H CB 0.596 30.251 29.762 -0.178 0.000 1.882 103 H HN 0.679 nan 8.280 nan 0.000 0.543 104 L N 3.031 124.022 121.223 -0.387 0.000 2.295 104 L HA 0.282 4.622 4.340 0.000 0.000 0.285 104 L C 0.165 176.915 176.870 -0.200 0.000 1.035 104 L CA -0.728 53.967 54.840 -0.241 0.000 0.806 104 L CB 1.034 43.118 42.059 0.042 0.000 1.214 104 L HN 0.551 nan 8.230 nan 0.000 0.426 105 H N 4.633 123.655 119.070 -0.081 0.000 2.620 105 H HA 0.261 4.818 4.556 0.000 0.000 0.313 105 H C -0.783 174.506 175.328 -0.066 0.000 1.075 105 H CA -0.624 55.413 56.048 -0.018 0.000 1.397 105 H CB 1.730 31.451 29.762 -0.068 0.000 1.446 105 H HN 0.189 nan 8.280 nan 0.000 0.493 106 L N 5.641 126.926 121.223 0.103 0.000 2.276 106 L HA 0.315 4.655 4.340 0.000 0.000 0.286 106 L C 0.144 176.892 176.870 -0.203 0.000 1.024 106 L CA 0.089 54.962 54.840 0.055 0.000 0.826 106 L CB 0.597 42.795 42.059 0.232 0.000 1.211 106 L HN 0.475 nan 8.230 nan 0.000 0.422 107 I N 6.121 126.285 120.570 -0.677 0.000 2.437 107 I HA 0.329 4.499 4.170 0.000 0.000 0.279 107 I C -2.188 173.269 176.117 -1.101 0.000 1.028 107 I CA -1.813 59.029 61.300 -0.763 0.000 1.142 107 I CB 1.738 39.279 38.000 -0.765 0.000 1.266 107 I HN 0.355 nan 8.210 nan 0.000 0.461 108 P HA 0.173 nan 4.420 nan 0.000 0.271 108 P C -0.845 176.127 177.300 -0.545 0.000 1.218 108 P CA -0.354 62.319 63.100 -0.711 0.000 0.780 108 P CB 0.834 32.364 31.700 -0.283 0.000 0.901 109 R N 2.218 122.401 120.500 -0.530 0.000 2.494 109 R HA 0.328 4.668 4.340 0.000 0.000 0.305 109 R C -0.046 175.954 176.300 -0.501 0.000 0.959 109 R CA -0.505 55.384 56.100 -0.351 0.000 0.864 109 R CB 1.132 31.338 30.300 -0.157 0.000 1.159 109 R HN 0.550 nan 8.270 nan 0.000 0.446 110 Y N -0.679 119.618 120.300 -0.004 0.000 2.589 110 Y HA 0.385 4.935 4.550 0.000 0.000 0.271 110 Y C 1.398 177.301 175.900 0.005 0.000 1.107 110 Y CA 0.514 58.618 58.100 0.008 0.000 1.273 110 Y CB 1.104 39.563 38.460 -0.002 0.000 1.266 110 Y HN 0.812 nan 8.280 nan 0.000 0.504 111 G N -0.515 108.367 108.800 0.136 0.000 2.392 111 G HA2 -0.006 3.954 3.960 0.000 0.000 0.260 111 G HA3 -0.006 3.954 3.960 0.000 0.000 0.260 111 G C -0.343 174.584 174.900 0.046 0.000 1.226 111 G CA -0.196 44.949 45.100 0.075 0.000 0.913 111 G HN -0.053 nan 8.290 nan 0.000 0.483 112 E N -0.208 120.009 120.200 0.029 0.000 2.347 112 E HA -0.057 4.293 4.350 0.000 0.000 0.196 112 E C 1.389 177.996 176.600 0.011 0.000 1.008 112 E CA 0.979 57.386 56.400 0.011 0.000 0.852 112 E CB -0.047 29.655 29.700 0.004 0.000 0.783 112 E HN 0.306 nan 8.360 nan 0.000 0.505 113 N N 1.462 120.176 118.700 0.023 0.000 2.521 113 N HA -0.032 4.708 4.740 0.000 0.000 0.188 113 N C -0.801 174.725 175.510 0.027 0.000 1.146 113 N CA 0.330 53.390 53.050 0.017 0.000 0.893 113 N CB 0.072 38.563 38.487 0.008 0.000 0.975 113 N HN 0.116 nan 8.380 nan 0.000 0.451 114 D N -0.650 119.775 120.400 0.041 0.000 2.458 114 D HA 0.047 4.687 4.640 0.000 0.000 0.243 114 D C 1.407 177.723 176.300 0.026 0.000 1.146 114 D CA 0.285 54.316 54.000 0.051 0.000 0.877 114 D CB 0.852 41.682 40.800 0.050 0.000 1.176 114 D HN 0.207 nan 8.370 nan 0.000 0.461 115 G N 1.731 110.552 108.800 0.035 0.000 2.848 115 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 115 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 115 G C 0.223 175.153 174.900 0.049 0.000 1.152 115 G CA -0.023 45.093 45.100 0.027 0.000 0.789 115 G HN 0.393 nan 8.290 nan 0.000 0.531 116 F N 0.793 120.677 119.950 -0.110 0.000 2.495 116 F HA 0.705 5.232 4.527 0.000 0.000 0.327 116 F C 0.071 175.813 175.800 -0.097 0.000 1.103 116 F CA -0.950 56.970 58.000 -0.132 0.000 0.949 116 F CB 1.981 40.856 39.000 -0.208 0.000 1.142 116 F HN 0.049 nan 8.300 nan 0.000 0.457 117 G N 2.925 111.085 108.800 -1.065 0.000 2.690 117 G HA2 0.698 4.658 3.960 0.000 0.000 0.293 117 G HA3 0.698 4.658 3.960 0.000 0.000 0.293 117 G C -2.283 172.019 174.900 -0.996 0.000 1.399 117 G CA -0.658 43.922 45.100 -0.865 0.000 0.890 117 G HN 0.975 nan 8.290 nan 0.000 0.485 118 A N 0.465 122.926 122.820 -0.598 0.000 2.343 118 A HA 0.734 5.054 4.320 0.000 0.000 0.316 118 A C -0.434 177.115 177.584 -0.059 0.000 1.104 118 A CA -0.538 51.333 52.037 -0.277 0.000 0.768 118 A CB 1.701 20.644 19.000 -0.095 0.000 1.213 118 A HN 1.071 nan 8.150 nan 0.000 0.456 119 V N 3.475 123.397 119.914 0.013 0.000 2.461 119 V HA 0.283 4.403 4.120 0.000 0.000 0.275 119 V C -0.387 175.830 176.094 0.204 0.000 1.047 119 V CA -0.132 62.209 62.300 0.068 0.000 0.955 119 V CB 0.802 32.638 31.823 0.022 0.000 0.988 119 V HN 0.834 nan 8.190 nan 0.000 0.471 120 W N 6.216 127.491 121.300 -0.043 0.000 2.781 120 W HA 0.633 5.293 4.660 0.000 0.000 0.333 120 W C -0.879 175.618 176.519 -0.037 0.000 1.047 120 W CA -0.991 56.339 57.345 -0.026 0.000 1.236 120 W CB 2.004 31.449 29.460 -0.026 0.000 1.394 120 W HN 0.515 nan 8.180 nan 0.000 0.466 121 K N 4.004 124.167 120.400 -0.394 0.000 2.637 121 K HA 0.262 4.582 4.320 0.000 0.000 0.248 121 K C -0.929 175.358 176.600 -0.522 0.000 0.971 121 K CA -0.255 55.828 56.287 -0.340 0.000 0.858 121 K CB 1.811 34.162 32.500 -0.248 0.000 1.170 121 K HN 0.259 nan 8.250 nan 0.000 0.443 122 S N 3.198 118.665 115.700 -0.387 0.000 2.564 122 S HA 0.166 4.636 4.470 0.000 0.000 0.278 122 S C -0.132 174.217 174.600 -0.419 0.000 1.333 122 S CA -0.115 57.909 58.200 -0.294 0.000 1.048 122 S CB 0.245 63.388 63.200 -0.095 0.000 0.900 122 S HN 0.708 nan 8.310 nan 0.000 0.505 123 H N 3.405 122.468 119.070 -0.011 0.000 2.510 123 H HA 0.183 4.739 4.556 0.000 0.000 0.266 123 H C 1.337 176.762 175.328 0.161 0.000 1.146 123 H CA -0.117 55.969 56.048 0.063 0.000 0.993 123 H CB 0.200 30.022 29.762 0.099 0.000 1.727 123 H HN 0.808 nan 8.280 nan 0.000 0.590 124 Q N 1.492 121.391 119.800 0.165 0.000 2.096 124 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 124 Q C 0.896 177.006 176.000 0.183 0.000 0.993 124 Q CA 1.905 57.810 55.803 0.170 0.000 0.862 124 Q CB 0.040 28.828 28.738 0.085 0.000 0.915 124 Q HN 0.514 nan 8.270 nan 0.000 0.416 125 N N -0.322 118.443 118.700 0.108 0.000 2.573 125 N HA -0.110 4.630 4.740 0.000 0.000 0.187 125 N C 0.549 176.080 175.510 0.034 0.000 1.107 125 N CA 0.627 53.716 53.050 0.065 0.000 0.918 125 N CB 0.136 38.643 38.487 0.032 0.000 0.966 125 N HN 0.363 nan 8.380 nan 0.000 0.448 126 E N -0.495 119.716 120.200 0.019 0.000 2.479 126 E HA 0.024 4.374 4.350 0.000 0.000 0.193 126 E C -0.718 175.647 176.600 -0.393 0.000 1.049 126 E CA 0.230 56.511 56.400 -0.198 0.000 0.870 126 E CB 0.355 29.873 29.700 -0.304 0.000 0.944 126 E HN 0.370 nan 8.360 nan 0.000 0.492 127 Y N 0.292 120.602 120.300 0.018 0.000 2.425 127 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 127 Y C 0.779 176.685 175.900 0.010 0.000 0.969 127 Y CA -1.134 56.972 58.100 0.011 0.000 1.052 127 Y CB 1.620 40.087 38.460 0.012 0.000 1.215 127 Y HN -0.158 nan 8.280 nan 0.000 0.451 131 N N 1.470 120.217 118.700 0.079 0.000 2.120 131 N HA -0.089 4.652 4.740 0.000 0.000 0.188 131 N C 1.953 177.521 175.510 0.097 0.000 1.024 131 N CA 1.651 54.771 53.050 0.118 0.000 0.852 131 N CB 0.052 38.673 38.487 0.224 0.000 1.003 131 N HN 0.134 nan 8.380 nan 0.000 0.424 132 L N 0.922 122.186 121.223 0.069 0.000 2.046 132 L HA -0.214 4.127 4.340 0.000 0.000 0.208 132 L C 2.744 179.612 176.870 -0.003 0.000 1.077 132 L CA 1.168 56.005 54.840 -0.005 0.000 0.747 132 L CB -0.515 41.532 42.059 -0.020 0.000 0.896 132 L HN 0.332 nan 8.230 nan 0.000 0.432 133 Q N 0.318 120.126 119.800 0.013 0.000 2.096 133 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 133 Q C 1.942 177.948 176.000 0.009 0.000 0.982 133 Q CA 1.806 57.614 55.803 0.009 0.000 0.850 133 Q CB 0.061 28.807 28.738 0.013 0.000 0.901 133 Q HN 0.496 nan 8.270 nan 0.000 0.422 134 N N 0.388 119.099 118.700 0.019 0.000 2.188 134 N HA -0.088 4.652 4.740 0.000 0.000 0.184 134 N C 1.855 177.374 175.510 0.015 0.000 1.018 134 N CA 1.091 54.153 53.050 0.019 0.000 0.858 134 N CB -0.180 38.323 38.487 0.027 0.000 0.989 134 N HN 0.343 nan 8.380 nan 0.000 0.426 135 I N 1.145 121.723 120.570 0.014 0.000 2.142 135 I HA -0.237 3.934 4.170 0.000 0.000 0.240 135 I C 2.341 178.453 176.117 -0.008 0.000 1.078 135 I CA 1.080 62.381 61.300 0.002 0.000 1.343 135 I CB -0.339 37.648 38.000 -0.023 0.000 1.046 135 I HN 0.051 nan 8.210 nan 0.000 0.405 136 A N 0.772 123.584 122.820 -0.014 0.000 1.908 136 A HA -0.241 4.079 4.320 0.000 0.000 0.218 136 A C 2.496 180.077 177.584 -0.005 0.000 1.181 136 A CA 2.393 54.422 52.037 -0.013 0.000 0.627 136 A CB -0.884 18.107 19.000 -0.015 0.000 0.818 136 A HN 0.547 nan 8.150 nan 0.000 0.445 137 S N -1.293 114.406 115.700 -0.001 0.000 2.406 137 S HA -0.119 4.351 4.470 0.000 0.000 0.228 137 S C 1.840 176.441 174.600 0.001 0.000 1.020 137 S CA 1.743 59.944 58.200 0.000 0.000 0.965 137 S CB -1.080 62.122 63.200 0.002 0.000 0.798 137 S HN 0.464 nan 8.310 nan 0.000 0.488 138 T N 2.977 117.532 114.554 0.003 0.000 2.684 138 T HA 0.068 4.418 4.350 0.000 0.000 0.267 138 T C 1.710 176.411 174.700 0.002 0.000 1.036 138 T CA 1.703 63.805 62.100 0.003 0.000 1.148 138 T CB -0.490 68.382 68.868 0.006 0.000 0.863 138 T HN 0.435 nan 8.240 nan 0.000 0.436 139 I N 1.208 121.779 120.570 0.001 0.000 2.252 139 I HA -0.110 4.060 4.170 0.000 0.000 0.245 139 I C 2.942 179.061 176.117 0.002 0.000 1.102 139 I CA 0.982 62.283 61.300 0.003 0.000 1.385 139 I CB -0.522 37.480 38.000 0.003 0.000 1.064 139 I HN 0.170 nan 8.210 nan 0.000 0.414 140 A N 1.254 124.074 122.820 -0.000 0.000 1.908 140 A HA -0.209 4.112 4.320 0.000 0.000 0.218 140 A C 1.891 179.474 177.584 -0.001 0.000 1.181 140 A CA 1.995 54.031 52.037 -0.001 0.000 0.627 140 A CB -0.670 18.329 19.000 -0.002 0.000 0.818 140 A HN 0.431 nan 8.150 nan 0.000 0.445 141 N N -0.520 118.180 118.700 -0.000 0.000 2.515 141 N HA 0.007 4.747 4.740 0.000 0.000 0.185 141 N C 1.256 176.765 175.510 -0.001 0.000 1.109 141 N CA 1.051 54.100 53.050 -0.001 0.000 0.903 141 N CB 0.067 38.554 38.487 -0.000 0.000 0.969 141 N HN 0.388 nan 8.380 nan 0.000 0.450 142 S N -0.345 115.355 115.700 -0.000 0.000 2.539 142 S HA 0.197 4.667 4.470 0.000 0.000 0.221 142 S C 0.186 174.787 174.600 0.002 0.000 0.987 142 S CA -0.365 57.835 58.200 -0.000 0.000 0.929 142 S CB 0.243 63.443 63.200 -0.000 0.000 0.832 142 S HN -0.119 nan 8.310 nan 0.000 0.492 143 V N 3.675 123.590 119.914 0.002 0.000 2.439 143 V HA 0.260 4.380 4.120 0.000 0.000 0.271 143 V C 0.233 176.327 176.094 -0.000 0.000 1.040 143 V CA 0.181 62.482 62.300 0.002 0.000 1.002 143 V CB 0.651 32.474 31.823 -0.000 0.000 1.000 143 V HN 0.305 nan 8.190 nan 0.000 0.477 144 K N 0.000 120.400 120.400 0.001 0.000 2.780 144 K HA 0.000 4.320 4.320 0.000 0.000 0.191 144 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 144 K CB 0.000 32.500 32.500 0.000 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543