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 3fi5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRWCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.900 176.300 -0.667 0.000 1.140 1 M CA 0.000 54.823 55.300 -0.795 0.000 0.988 1 M CB 0.000 31.597 32.600 -1.671 0.000 1.302 2 N N 1.547 119.892 118.700 -0.592 0.000 3.277 2 N HA 0.454 5.194 4.740 0.000 0.000 0.278 2 N C -0.188 175.164 175.510 -0.263 0.000 1.544 2 N CA -0.656 52.242 53.050 -0.253 0.000 0.869 2 N CB 0.188 38.656 38.487 -0.031 0.000 1.584 2 N HN 0.593 nan 8.380 nan 0.000 0.564 3 I N -0.417 120.044 120.570 -0.181 0.000 2.361 3 I HA 0.059 4.229 4.170 0.000 0.000 0.251 3 I C 1.018 176.894 176.117 -0.402 0.000 1.133 3 I CA 1.339 62.431 61.300 -0.347 0.000 1.413 3 I CB -0.496 37.179 38.000 -0.541 0.000 1.073 3 I HN 0.581 nan 8.210 nan 0.000 0.424 4 F N 0.934 120.799 119.950 -0.142 0.000 2.113 4 F HA -0.119 4.408 4.527 0.000 0.000 0.297 4 F C 2.484 178.290 175.800 0.011 0.000 1.103 4 F CA 1.671 59.666 58.000 -0.009 0.000 1.248 4 F CB -0.797 38.204 39.000 0.001 0.000 0.999 4 F HN 0.075 nan 8.300 nan 0.000 0.475 5 E N -0.020 120.216 120.200 0.059 0.000 2.110 5 E HA -0.246 4.104 4.350 0.000 0.000 0.193 5 E C 2.182 178.694 176.600 -0.147 0.000 0.988 5 E CA 1.220 57.582 56.400 -0.065 0.000 0.804 5 E CB -0.284 29.321 29.700 -0.158 0.000 0.745 5 E HN 0.435 nan 8.360 nan 0.000 0.458 6 M N 0.731 120.158 119.600 -0.288 0.000 2.067 6 M HA -0.182 4.298 4.480 0.000 0.000 0.260 6 M C 2.113 178.318 176.300 -0.157 0.000 1.069 6 M CA 1.536 56.595 55.300 -0.401 0.000 1.117 6 M CB -0.004 32.273 32.600 -0.539 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.252 120.892 121.223 -0.132 0.000 2.201 7 L HA -0.188 4.152 4.340 0.000 0.000 0.212 7 L C 2.608 179.422 176.870 -0.093 0.000 1.105 7 L CA 0.732 55.504 54.840 -0.113 0.000 0.775 7 L CB -0.583 41.349 42.059 -0.211 0.000 0.913 7 L HN 0.311 nan 8.230 nan 0.000 0.440 8 R N 0.870 121.322 120.500 -0.080 0.000 2.092 8 R HA -0.087 4.253 4.340 0.000 0.000 0.231 8 R C 1.966 178.231 176.300 -0.058 0.000 1.119 8 R CA 1.506 57.518 56.100 -0.147 0.000 0.970 8 R CB -0.616 29.607 30.300 -0.127 0.000 0.864 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.475 121.054 120.570 0.014 0.000 2.361 9 I HA -0.238 3.932 4.170 0.000 0.000 0.251 9 I C 1.133 177.296 176.117 0.077 0.000 1.133 9 I CA 1.465 62.809 61.300 0.074 0.000 1.413 9 I CB -0.175 37.953 38.000 0.214 0.000 1.073 9 I HN 0.132 nan 8.210 nan 0.000 0.424 10 D N 0.067 120.528 120.400 0.100 0.000 2.271 10 D HA -0.057 4.583 4.640 0.000 0.000 0.206 10 D C 1.795 178.132 176.300 0.062 0.000 0.967 10 D CA 0.906 54.969 54.000 0.104 0.000 0.867 10 D CB 0.147 41.042 40.800 0.158 0.000 0.960 10 D HN 0.342 nan 8.370 nan 0.000 0.509 11 E N -0.060 120.151 120.200 0.018 0.000 2.539 11 E HA 0.262 4.612 4.350 0.000 0.000 0.215 11 E C 1.091 177.692 176.600 0.002 0.000 0.965 11 E CA 0.108 56.535 56.400 0.045 0.000 1.019 11 E CB 1.499 31.250 29.700 0.084 0.000 1.059 11 E HN 0.115 nan 8.360 nan 0.000 0.496 12 G N 2.168 110.938 108.800 -0.051 0.000 2.939 12 G HA2 -0.252 3.708 3.960 0.000 0.000 0.278 12 G HA3 -0.252 3.708 3.960 0.000 0.000 0.278 12 G C -0.678 174.170 174.900 -0.086 0.000 1.487 12 G CA -0.014 45.042 45.100 -0.072 0.000 0.935 12 G HN 0.184 nan 8.290 nan 0.000 0.553 13 L N 0.593 121.762 121.223 -0.090 0.000 2.404 13 L HA 0.797 5.137 4.340 0.000 0.000 0.272 13 L C -0.098 176.731 176.870 -0.068 0.000 0.980 13 L CA -0.821 53.975 54.840 -0.072 0.000 0.836 13 L CB 1.434 43.446 42.059 -0.078 0.000 1.238 13 L HN 0.715 nan 8.230 nan 0.000 0.408 14 R N 5.999 126.480 120.500 -0.032 0.000 2.437 14 R HA 0.441 4.781 4.340 0.000 0.000 0.310 14 R C 0.048 176.386 176.300 0.063 0.000 0.955 14 R CA -0.624 55.454 56.100 -0.037 0.000 0.851 14 R CB 1.650 31.843 30.300 -0.179 0.000 1.161 14 R HN 0.791 nan 8.270 nan 0.000 0.446 15 L N 1.143 122.392 121.223 0.043 0.000 2.529 15 L HA 0.102 4.442 4.340 0.000 0.000 0.223 15 L C 0.512 177.430 176.870 0.081 0.000 1.113 15 L CA 0.734 55.608 54.840 0.056 0.000 0.861 15 L CB -0.085 41.991 42.059 0.028 0.000 1.012 15 L HN 0.438 nan 8.230 nan 0.000 0.461 16 K N 0.088 120.552 120.400 0.106 0.000 2.267 16 K HA 0.511 4.832 4.320 0.000 0.000 0.246 16 K C -0.417 176.314 176.600 0.219 0.000 0.954 16 K CA -0.893 55.468 56.287 0.124 0.000 0.824 16 K CB 2.110 34.665 32.500 0.091 0.000 1.167 16 K HN -0.187 nan 8.250 nan 0.000 0.431 17 I N 3.061 123.738 120.570 0.178 0.000 2.752 17 I HA -0.047 4.123 4.170 0.000 0.000 0.289 17 I C -0.321 175.974 176.117 0.295 0.000 1.197 17 I CA 0.267 61.685 61.300 0.197 0.000 1.432 17 I CB -0.314 37.749 38.000 0.106 0.000 1.359 17 I HN 0.674 nan 8.210 nan 0.000 0.571 18 Y N 4.401 124.791 120.300 0.150 0.000 2.669 18 Y HA 0.652 5.202 4.550 0.000 0.000 0.335 18 Y C -1.066 174.911 175.900 0.128 0.000 1.116 18 Y CA -1.540 56.636 58.100 0.126 0.000 1.081 18 Y CB 0.984 39.490 38.460 0.078 0.000 1.297 18 Y HN 0.252 nan 8.280 nan 0.000 0.484 19 K N 2.083 122.538 120.400 0.092 0.000 2.159 19 K HA 0.201 4.521 4.320 0.000 0.000 0.266 19 K C -0.870 175.734 176.600 0.007 0.000 0.975 19 K CA -0.798 55.435 56.287 -0.089 0.000 0.865 19 K CB 1.162 33.589 32.500 -0.121 0.000 1.087 19 K HN 0.815 nan 8.250 nan 0.000 0.446 20 D N 0.755 121.100 120.400 -0.093 0.000 2.342 20 D HA -0.042 4.598 4.640 0.000 0.000 0.284 20 D C 1.178 177.476 176.300 -0.003 0.000 1.198 20 D CA -0.040 53.981 54.000 0.034 0.000 1.061 20 D CB -0.452 40.360 40.800 0.020 0.000 1.130 20 D HN 0.521 nan 8.370 nan 0.000 0.541 21 T N -2.190 112.370 114.554 0.010 0.000 2.746 21 T HA -0.143 4.207 4.350 0.000 0.000 0.267 21 T C 1.190 175.816 174.700 -0.122 0.000 1.039 21 T CA 1.110 63.196 62.100 -0.025 0.000 1.142 21 T CB -0.427 68.451 68.868 0.017 0.000 0.866 21 T HN 0.494 nan 8.240 nan 0.000 0.444 22 E N 1.455 121.517 120.200 -0.230 0.000 2.489 22 E HA 0.271 4.621 4.350 0.000 0.000 0.193 22 E C 1.511 177.693 176.600 -0.697 0.000 1.057 22 E CA 0.447 56.562 56.400 -0.475 0.000 0.866 22 E CB -0.176 29.126 29.700 -0.663 0.000 0.916 22 E HN 0.750 nan 8.360 nan 0.000 0.500 23 G N 1.326 109.850 108.800 -0.460 0.000 2.136 23 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 23 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 23 G C -0.216 174.430 174.900 -0.423 0.000 0.989 23 G CA -0.102 44.764 45.100 -0.390 0.000 0.682 23 G HN 0.346 nan 8.290 nan 0.000 0.522 24 Y N -0.636 119.536 120.300 -0.213 0.000 2.310 24 Y HA 0.536 5.087 4.550 0.000 0.000 0.326 24 Y C 0.899 176.628 175.900 -0.285 0.000 1.151 24 Y CA -1.512 56.438 58.100 -0.249 0.000 1.195 24 Y CB 0.704 39.085 38.460 -0.132 0.000 1.210 24 Y HN 0.155 nan 8.280 nan 0.000 0.483 25 Y N 1.791 122.127 120.300 0.060 0.000 2.632 25 Y HA 0.125 4.675 4.550 0.001 0.000 0.329 25 Y C 0.524 176.334 175.900 -0.150 0.000 1.174 25 Y CA 0.149 58.212 58.100 -0.062 0.000 1.469 25 Y CB 0.131 38.577 38.460 -0.023 0.000 1.242 25 Y HN 0.516 nan 8.280 nan 0.000 0.540 26 T N 4.407 118.851 114.554 -0.183 0.000 2.864 26 T HA 0.733 5.083 4.350 0.000 0.000 0.299 26 T C -1.197 173.326 174.700 -0.295 0.000 1.166 26 T CA -0.749 61.150 62.100 -0.336 0.000 1.007 26 T CB 2.119 70.614 68.868 -0.621 0.000 1.219 26 T HN 0.540 nan 8.240 nan 0.000 0.506 27 I N -0.606 119.987 120.570 0.038 0.000 3.066 27 I HA 0.541 4.711 4.170 0.000 0.000 0.307 27 I C 0.507 176.835 176.117 0.351 0.000 1.366 27 I CA 0.306 61.778 61.300 0.286 0.000 0.972 27 I CB 1.601 39.721 38.000 0.200 0.000 1.307 27 I HN 0.945 nan 8.210 nan 0.000 0.470 28 G N 4.233 113.210 108.800 0.295 0.000 2.556 28 G HA2 -0.280 3.680 3.960 0.000 0.000 0.283 28 G HA3 -0.280 3.680 3.960 0.000 0.000 0.283 28 G C -0.151 174.867 174.900 0.197 0.000 1.177 28 G CA 0.324 45.543 45.100 0.197 0.000 0.978 28 G HN 0.726 nan 8.290 nan 0.000 0.554 29 I N 2.801 123.477 120.570 0.177 0.000 2.318 29 I HA 0.467 4.637 4.170 0.000 0.000 0.285 29 I C 1.409 177.744 176.117 0.364 0.000 1.127 29 I CA 0.801 62.170 61.300 0.114 0.000 1.243 29 I CB 0.191 38.032 38.000 -0.265 0.000 1.498 29 I HN 1.757 nan 8.210 nan 0.000 0.535 30 G N 2.989 112.017 108.800 0.380 0.000 2.273 30 G HA2 -0.341 3.619 3.960 0.000 0.000 0.280 30 G HA3 -0.341 3.619 3.960 0.000 0.000 0.280 30 G C 0.082 175.156 174.900 0.289 0.000 1.047 30 G CA 0.055 45.394 45.100 0.398 0.000 0.869 30 G HN 0.758 nan 8.290 nan 0.000 0.502 31 H N -0.471 118.704 119.070 0.175 0.000 2.761 31 H HA 0.545 5.102 4.556 0.000 0.000 0.284 31 H C 0.534 175.868 175.328 0.010 0.000 1.105 31 H CA -0.967 55.122 56.048 0.070 0.000 1.352 31 H CB 0.617 30.440 29.762 0.102 0.000 1.423 31 H HN 0.332 nan 8.280 nan 0.000 0.464 32 L N 5.823 126.794 121.223 -0.421 0.000 2.462 32 L HA 0.078 4.418 4.340 0.000 0.000 0.272 32 L C -0.152 176.487 176.870 -0.385 0.000 1.166 32 L CA 0.490 55.142 54.840 -0.313 0.000 0.880 32 L CB 0.235 42.147 42.059 -0.246 0.000 1.142 32 L HN 0.894 nan 8.230 nan 0.000 0.473 33 L N 3.149 124.291 121.223 -0.135 0.000 2.253 33 L HA 0.257 4.597 4.340 0.000 0.000 0.205 33 L C 0.764 177.608 176.870 -0.044 0.000 1.078 33 L CA 0.732 55.548 54.840 -0.040 0.000 0.805 33 L CB 0.035 42.127 42.059 0.054 0.000 0.963 33 L HN 0.826 nan 8.230 nan 0.000 0.459 34 T N -1.975 112.559 114.554 -0.034 0.000 2.774 34 T HA 0.146 4.496 4.350 0.000 0.000 0.325 34 T C -0.686 173.948 174.700 -0.110 0.000 1.753 34 T CA -0.647 61.418 62.100 -0.058 0.000 1.024 34 T CB 1.221 70.093 68.868 0.006 0.000 1.628 34 T HN -0.023 nan 8.240 nan 0.000 0.497 35 K N 0.952 121.203 120.400 -0.247 0.000 2.374 35 K HA 0.236 4.557 4.320 0.000 0.000 0.196 35 K C 0.803 177.349 176.600 -0.089 0.000 1.023 35 K CA -0.148 55.849 56.287 -0.484 0.000 1.103 35 K CB 0.456 32.487 32.500 -0.783 0.000 0.848 35 K HN 0.426 nan 8.250 nan 0.000 0.528 36 S N 2.222 117.932 115.700 0.017 0.000 2.562 36 S HA 0.069 4.539 4.470 0.000 0.000 0.281 36 S C -1.399 173.327 174.600 0.211 0.000 1.333 36 S CA -1.359 56.896 58.200 0.092 0.000 1.052 36 S CB 0.690 63.933 63.200 0.072 0.000 0.884 36 S HN 0.053 nan 8.310 nan 0.000 0.506 37 P HA -0.006 nan 4.420 nan 0.000 0.226 37 P C 0.287 177.789 177.300 0.336 0.000 1.153 37 P CA 0.309 63.535 63.100 0.210 0.000 0.777 37 P CB -0.086 31.685 31.700 0.118 0.000 0.794 38 S N 0.483 116.315 115.700 0.222 0.000 2.430 38 S HA 0.107 4.577 4.470 0.000 0.000 0.282 38 S C 1.183 175.754 174.600 -0.048 0.000 1.186 38 S CA -0.706 57.557 58.200 0.105 0.000 1.060 38 S CB -0.196 63.027 63.200 0.039 0.000 0.966 38 S HN -0.147 nan 8.310 nan 0.000 0.501 39 L N 6.149 127.256 121.223 -0.194 0.000 2.079 39 L HA -0.041 4.300 4.340 0.000 0.000 0.210 39 L C 1.894 178.558 176.870 -0.343 0.000 1.081 39 L CA 1.861 56.342 54.840 -0.598 0.000 0.752 39 L CB -1.023 40.834 42.059 -0.336 0.000 0.896 39 L HN 0.654 nan 8.230 nan 0.000 0.433 40 N N 0.009 118.610 118.700 -0.164 0.000 2.166 40 N HA -0.106 4.634 4.740 0.000 0.000 0.186 40 N C 1.802 177.256 175.510 -0.094 0.000 1.019 40 N CA 1.457 54.445 53.050 -0.104 0.000 0.856 40 N CB -0.310 38.144 38.487 -0.055 0.000 0.993 40 N HN 0.532 nan 8.380 nan 0.000 0.426 41 A N 0.464 123.233 122.820 -0.084 0.000 1.969 41 A HA 0.118 4.438 4.320 0.000 0.000 0.218 41 A C 2.293 179.836 177.584 -0.068 0.000 1.169 41 A CA 1.612 53.618 52.037 -0.052 0.000 0.635 41 A CB -0.589 18.402 19.000 -0.015 0.000 0.810 41 A HN 0.298 nan 8.150 nan 0.000 0.445 42 A N -0.027 122.707 122.820 -0.144 0.000 1.898 42 A HA -0.110 4.210 4.320 0.000 0.000 0.216 42 A C 2.102 179.625 177.584 -0.100 0.000 1.181 42 A CA 1.700 53.654 52.037 -0.139 0.000 0.620 42 A CB -0.368 18.427 19.000 -0.343 0.000 0.819 42 A HN 0.506 nan 8.150 nan 0.000 0.442 43 K N -0.360 119.963 120.400 -0.128 0.000 2.097 43 K HA -0.097 4.223 4.320 0.000 0.000 0.205 43 K C 2.442 179.017 176.600 -0.041 0.000 1.050 43 K CA 1.280 57.522 56.287 -0.075 0.000 0.938 43 K CB -0.198 32.254 32.500 -0.080 0.000 0.718 43 K HN 0.458 nan 8.250 nan 0.000 0.442 44 S N 1.085 116.759 115.700 -0.042 0.000 2.359 44 S HA -0.176 4.294 4.470 0.000 0.000 0.224 44 S C 1.830 176.424 174.600 -0.011 0.000 1.035 44 S CA 1.305 59.491 58.200 -0.024 0.000 1.018 44 S CB -0.107 63.078 63.200 -0.024 0.000 0.876 44 S HN 0.195 nan 8.310 nan 0.000 0.448 45 E N 0.739 120.934 120.200 -0.008 0.000 2.106 45 E HA -0.082 4.268 4.350 0.000 0.000 0.192 45 E C 2.063 178.682 176.600 0.031 0.000 0.984 45 E CA 0.771 57.179 56.400 0.013 0.000 0.806 45 E CB -0.608 29.101 29.700 0.015 0.000 0.750 45 E HN 0.495 nan 8.360 nan 0.000 0.458 46 L N 1.817 123.056 121.223 0.026 0.000 2.017 46 L HA -0.158 4.182 4.340 0.000 0.000 0.208 46 L C 1.485 178.363 176.870 0.013 0.000 1.073 46 L CA 1.892 56.751 54.840 0.032 0.000 0.745 46 L CB -0.469 41.604 42.059 0.025 0.000 0.894 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.354 120.048 120.400 0.003 0.000 2.144 47 D HA -0.221 4.419 4.640 0.000 0.000 0.199 47 D C 2.099 178.399 176.300 0.001 0.000 0.984 47 D CA 1.279 55.278 54.000 -0.001 0.000 0.834 47 D CB -0.143 40.654 40.800 -0.005 0.000 0.955 47 D HN 0.401 nan 8.370 nan 0.000 0.465 48 K N 0.605 121.007 120.400 0.004 0.000 2.097 48 K HA -0.055 4.265 4.320 0.000 0.000 0.205 48 K C 1.933 178.537 176.600 0.006 0.000 1.050 48 K CA 1.140 57.430 56.287 0.005 0.000 0.938 48 K CB 0.025 32.528 32.500 0.006 0.000 0.718 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 1.000 123.828 122.820 0.012 0.000 1.929 49 A HA -0.061 4.259 4.320 0.000 0.000 0.216 49 A C 1.891 179.467 177.584 -0.014 0.000 1.176 49 A CA 0.946 52.986 52.037 0.005 0.000 0.628 49 A CB -0.160 18.850 19.000 0.016 0.000 0.816 49 A HN 0.258 nan 8.150 nan 0.000 0.444 50 I N -1.849 118.714 120.570 -0.012 0.000 2.867 50 I HA 0.144 4.314 4.170 0.000 0.000 0.265 50 I C 1.873 177.986 176.117 -0.008 0.000 1.162 50 I CA 1.425 62.717 61.300 -0.014 0.000 1.471 50 I CB -1.185 36.809 38.000 -0.011 0.000 1.123 50 I HN 0.515 nan 8.210 nan 0.000 0.440 51 G N 2.283 111.080 108.800 -0.005 0.000 2.144 51 G HA2 -0.236 3.725 3.960 0.000 0.000 0.218 51 G HA3 -0.236 3.725 3.960 0.000 0.000 0.218 51 G C 0.389 175.287 174.900 -0.003 0.000 0.988 51 G CA 0.316 45.413 45.100 -0.004 0.000 0.659 51 G HN 0.559 nan 8.290 nan 0.000 0.522 52 R N -1.612 118.887 120.500 -0.003 0.000 2.781 52 R HA 0.650 4.990 4.340 0.000 0.000 0.269 52 R C -0.715 175.584 176.300 -0.003 0.000 1.025 52 R CA -0.969 55.129 56.100 -0.003 0.000 0.914 52 R CB 0.346 30.645 30.300 -0.002 0.000 1.236 52 R HN 0.042 nan 8.270 nan 0.000 0.465 53 N N 0.670 119.368 118.700 -0.003 0.000 2.402 53 N HA 0.074 4.814 4.740 0.000 0.000 0.259 53 N C -0.161 175.348 175.510 -0.002 0.000 1.167 53 N CA -0.449 52.599 53.050 -0.004 0.000 0.949 53 N CB 0.280 38.764 38.487 -0.004 0.000 1.212 53 N HN 0.633 nan 8.380 nan 0.000 0.493 54 C N 2.090 121.389 119.300 -0.002 0.000 2.533 54 C HA 0.057 4.517 4.460 0.000 0.000 0.272 54 C C 0.836 175.827 174.990 0.002 0.000 1.371 54 C CA -0.017 59.002 59.018 0.002 0.000 1.758 54 C CB -1.538 26.205 27.740 0.005 0.000 1.972 54 C HN 0.930 nan 8.230 nan 0.000 0.522 55 N N 0.712 119.410 118.700 -0.004 0.000 2.702 55 N HA -0.227 4.513 4.740 0.000 0.000 0.255 55 N C 0.648 176.156 175.510 -0.003 0.000 0.983 55 N CA 0.597 53.643 53.050 -0.007 0.000 0.768 55 N CB -1.545 36.939 38.487 -0.005 0.000 0.918 55 N HN 0.893 nan 8.380 nan 0.000 0.540 56 G N -2.411 106.388 108.800 -0.002 0.000 2.143 56 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 56 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 56 G C -0.123 174.796 174.900 0.033 0.000 0.981 56 G CA 0.279 45.385 45.100 0.010 0.000 0.665 56 G HN 0.773 nan 8.290 nan 0.000 0.528 57 V N 1.658 121.589 119.914 0.027 0.000 2.686 57 V HA 0.775 4.895 4.120 0.000 0.000 0.306 57 V C 0.385 176.496 176.094 0.027 0.000 1.065 57 V CA -0.418 61.902 62.300 0.033 0.000 0.894 57 V CB 1.923 33.761 31.823 0.025 0.000 1.004 57 V HN 0.759 nan 8.190 nan 0.000 0.424 58 I N 1.042 121.632 120.570 0.033 0.000 3.108 58 I HA 0.895 5.065 4.170 0.000 0.000 0.312 58 I C 0.220 176.350 176.117 0.021 0.000 1.095 58 I CA -0.647 60.667 61.300 0.024 0.000 1.000 58 I CB 2.594 40.609 38.000 0.026 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.006 113.557 114.554 0.015 0.000 2.881 59 T HA 0.300 4.650 4.350 0.000 0.000 0.278 59 T C 0.791 175.499 174.700 0.013 0.000 0.982 59 T CA -0.402 61.704 62.100 0.011 0.000 0.989 59 T CB 1.817 70.689 68.868 0.006 0.000 1.058 59 T HN 0.916 nan 8.240 nan 0.000 0.529 60 K N 0.152 120.557 120.400 0.007 0.000 2.063 60 K HA -0.172 4.148 4.320 0.000 0.000 0.208 60 K C 1.526 178.134 176.600 0.013 0.000 1.048 60 K CA 1.890 58.180 56.287 0.006 0.000 0.928 60 K CB -0.369 32.130 32.500 -0.003 0.000 0.713 60 K HN 0.593 nan 8.250 nan 0.000 0.442 61 D N 0.664 121.070 120.400 0.010 0.000 2.144 61 D HA -0.136 4.504 4.640 0.000 0.000 0.199 61 D C 1.681 177.993 176.300 0.019 0.000 0.984 61 D CA 1.152 55.160 54.000 0.013 0.000 0.834 61 D CB -0.016 40.787 40.800 0.004 0.000 0.955 61 D HN 0.413 nan 8.370 nan 0.000 0.465 62 E N 0.556 120.764 120.200 0.014 0.000 2.106 62 E HA -0.094 4.256 4.350 0.000 0.000 0.192 62 E C 2.107 178.718 176.600 0.020 0.000 0.984 62 E CA 0.906 57.312 56.400 0.010 0.000 0.806 62 E CB -0.005 29.697 29.700 0.004 0.000 0.750 62 E HN 0.178 nan 8.360 nan 0.000 0.458 63 A N 1.440 124.280 122.820 0.034 0.000 1.902 63 A HA -0.243 4.077 4.320 0.000 0.000 0.217 63 A C 1.910 179.562 177.584 0.114 0.000 1.181 63 A CA 1.480 53.553 52.037 0.059 0.000 0.623 63 A CB -0.381 18.647 19.000 0.047 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.561 119.702 120.200 0.107 0.000 2.150 64 E HA -0.174 4.177 4.350 0.000 0.000 0.193 64 E C 2.042 178.751 176.600 0.183 0.000 0.985 64 E CA 1.114 57.627 56.400 0.189 0.000 0.814 64 E CB -0.108 29.665 29.700 0.121 0.000 0.752 64 E HN 0.675 nan 8.360 nan 0.000 0.466 65 K N 1.264 121.719 120.400 0.091 0.000 2.002 65 K HA -0.158 4.162 4.320 0.000 0.000 0.209 65 K C 2.154 178.790 176.600 0.060 0.000 1.048 65 K CA 1.034 57.353 56.287 0.054 0.000 0.930 65 K CB -0.082 32.428 32.500 0.016 0.000 0.714 65 K HN 0.060 nan 8.250 nan 0.000 0.438 66 L N 0.222 121.464 121.223 0.030 0.000 2.042 66 L HA -0.190 4.150 4.340 0.000 0.000 0.210 66 L C 2.504 179.470 176.870 0.160 0.000 1.076 66 L CA 1.152 55.968 54.840 -0.041 0.000 0.749 66 L CB -0.542 41.353 42.059 -0.273 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 F N 1.476 121.493 119.950 0.112 0.000 2.102 67 F HA -0.184 4.343 4.527 0.000 0.000 0.298 67 F C 2.393 178.360 175.800 0.279 0.000 1.105 67 F CA 1.543 59.692 58.000 0.248 0.000 1.239 67 F CB -0.415 38.713 39.000 0.214 0.000 0.991 67 F HN 0.101 nan 8.300 nan 0.000 0.474 68 N N 0.430 119.185 118.700 0.092 0.000 2.188 68 N HA -0.155 4.585 4.740 0.000 0.000 0.184 68 N C 1.814 177.346 175.510 0.037 0.000 1.018 68 N CA 1.345 54.407 53.050 0.020 0.000 0.858 68 N CB -0.541 37.955 38.487 0.015 0.000 0.989 68 N HN 0.526 nan 8.380 nan 0.000 0.426 69 Q N 0.368 120.198 119.800 0.049 0.000 2.119 69 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 69 Q C 0.948 176.975 176.000 0.046 0.000 0.972 69 Q CA 1.044 56.872 55.803 0.040 0.000 0.847 69 Q CB 0.021 28.779 28.738 0.033 0.000 0.903 69 Q HN 0.312 nan 8.270 nan 0.000 0.433 70 D N -0.146 120.305 120.400 0.085 0.000 2.144 70 D HA -0.102 4.538 4.640 0.000 0.000 0.200 70 D C 1.950 178.296 176.300 0.077 0.000 0.978 70 D CA 0.774 54.815 54.000 0.069 0.000 0.833 70 D CB -0.045 40.825 40.800 0.117 0.000 0.961 70 D HN 0.025 nan 8.370 nan 0.000 0.470 71 V N 1.379 121.329 119.914 0.060 0.000 2.358 71 V HA -0.200 3.920 4.120 0.000 0.000 0.246 71 V C 2.223 178.267 176.094 -0.083 0.000 1.047 71 V CA 1.714 63.968 62.300 -0.076 0.000 1.035 71 V CB -0.409 31.120 31.823 -0.491 0.000 0.658 71 V HN 0.226 nan 8.190 nan 0.000 0.452 72 D N 0.638 121.020 120.400 -0.030 0.000 2.116 72 D HA -0.219 4.421 4.640 0.000 0.000 0.193 72 D C 2.163 178.452 176.300 -0.017 0.000 0.998 72 D CA 1.931 55.923 54.000 -0.012 0.000 0.836 72 D CB 0.104 40.914 40.800 0.016 0.000 0.951 72 D HN 0.387 nan 8.370 nan 0.000 0.449 73 A N 1.023 123.836 122.820 -0.011 0.000 1.908 73 A HA -0.063 4.257 4.320 0.000 0.000 0.218 73 A C 2.481 180.049 177.584 -0.027 0.000 1.181 73 A CA 2.655 54.680 52.037 -0.019 0.000 0.627 73 A CB -0.887 18.098 19.000 -0.025 0.000 0.818 73 A HN 0.382 nan 8.150 nan 0.000 0.445 74 A N -0.774 122.030 122.820 -0.025 0.000 1.930 74 A HA 0.048 4.368 4.320 0.000 0.000 0.217 74 A C 2.238 179.806 177.584 -0.026 0.000 1.175 74 A CA 1.686 53.712 52.037 -0.018 0.000 0.627 74 A CB -0.833 18.186 19.000 0.033 0.000 0.815 74 A HN 0.368 nan 8.150 nan 0.000 0.443 75 V N 0.227 120.105 119.914 -0.060 0.000 2.307 75 V HA -0.252 3.868 4.120 0.000 0.000 0.245 75 V C 2.639 178.753 176.094 0.032 0.000 1.045 75 V CA 2.170 64.444 62.300 -0.044 0.000 1.024 75 V CB -0.781 30.972 31.823 -0.116 0.000 0.651 75 V HN 0.523 nan 8.190 nan 0.000 0.449 76 R N 0.126 120.629 120.500 0.005 0.000 2.120 76 R HA -0.096 4.244 4.340 0.000 0.000 0.234 76 R C 2.442 178.736 176.300 -0.010 0.000 1.123 76 R CA 1.345 57.445 56.100 0.001 0.000 0.975 76 R CB -0.825 29.473 30.300 -0.003 0.000 0.866 76 R HN 0.598 nan 8.270 nan 0.000 0.446 77 G N 1.584 110.378 108.800 -0.011 0.000 2.440 77 G HA2 -0.234 3.727 3.960 0.000 0.000 0.218 77 G HA3 -0.234 3.727 3.960 0.000 0.000 0.218 77 G C 1.477 176.370 174.900 -0.012 0.000 1.154 77 G CA 0.578 45.667 45.100 -0.018 0.000 0.767 77 G HN 0.163 nan 8.290 nan 0.000 0.552 78 I N 0.414 120.994 120.570 0.016 0.000 2.179 78 I HA -0.129 4.041 4.170 0.000 0.000 0.242 78 I C 2.603 178.685 176.117 -0.058 0.000 1.088 78 I CA 0.784 62.103 61.300 0.031 0.000 1.357 78 I CB -0.178 37.925 38.000 0.172 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N 0.560 121.718 121.223 -0.108 0.000 2.217 79 L HA -0.124 4.216 4.340 0.000 0.000 0.211 79 L C 2.679 179.491 176.870 -0.097 0.000 1.107 79 L CA 0.912 55.630 54.840 -0.202 0.000 0.783 79 L CB -0.610 41.330 42.059 -0.199 0.000 0.919 79 L HN 0.351 nan 8.230 nan 0.000 0.442 80 R N -0.019 120.448 120.500 -0.055 0.000 2.189 80 R HA 0.008 4.348 4.340 0.000 0.000 0.203 80 R C 0.809 177.092 176.300 -0.028 0.000 1.012 80 R CA 0.152 56.231 56.100 -0.035 0.000 1.015 80 R CB -0.219 30.065 30.300 -0.027 0.000 0.938 80 R HN 0.200 nan 8.270 nan 0.000 0.472 81 N N 1.197 119.880 118.700 -0.029 0.000 2.458 81 N HA 0.062 4.802 4.740 0.000 0.000 0.270 81 N C 0.329 175.829 175.510 -0.016 0.000 1.102 81 N CA 0.465 53.501 53.050 -0.024 0.000 0.967 81 N CB 1.780 40.250 38.487 -0.028 0.000 1.078 81 N HN 0.306 nan 8.380 nan 0.000 0.471 82 A N 4.123 126.935 122.820 -0.014 0.000 2.121 82 A HA -0.094 4.226 4.320 0.000 0.000 0.218 82 A C 1.974 179.556 177.584 -0.003 0.000 1.154 82 A CA 1.159 53.192 52.037 -0.007 0.000 0.679 82 A CB -0.038 18.957 19.000 -0.008 0.000 0.795 82 A HN 0.790 nan 8.150 nan 0.000 0.458 83 K N -0.876 119.520 120.400 -0.007 0.000 2.308 83 K HA 0.301 4.621 4.320 0.000 0.000 0.197 83 K C 1.459 178.063 176.600 0.007 0.000 1.049 83 K CA 0.216 56.500 56.287 -0.005 0.000 0.991 83 K CB -0.000 32.490 32.500 -0.016 0.000 0.836 83 K HN 0.449 nan 8.250 nan 0.000 0.500 84 L N 0.307 121.536 121.223 0.009 0.000 2.249 84 L HA 0.058 4.398 4.340 0.000 0.000 0.207 84 L C 2.335 179.247 176.870 0.070 0.000 1.090 84 L CA 0.548 55.411 54.840 0.038 0.000 0.802 84 L CB -0.193 41.884 42.059 0.029 0.000 0.947 84 L HN 0.082 nan 8.230 nan 0.000 0.453 85 K N 0.940 121.368 120.400 0.046 0.000 2.057 85 K HA -0.144 4.176 4.320 0.000 0.000 0.207 85 K C -0.573 176.112 176.600 0.142 0.000 1.049 85 K CA 1.355 57.692 56.287 0.083 0.000 0.931 85 K CB -0.622 31.898 32.500 0.033 0.000 0.714 85 K HN 0.144 nan 8.250 nan 0.000 0.440 86 P HA -0.118 nan 4.420 nan 0.000 0.220 86 P C 1.222 178.541 177.300 0.031 0.000 1.148 86 P CA 0.894 64.016 63.100 0.036 0.000 0.803 86 P CB 0.118 31.827 31.700 0.014 0.000 0.782 87 V N -1.041 118.910 119.914 0.061 0.000 2.379 87 V HA -0.245 3.875 4.120 0.000 0.000 0.245 87 V C 2.369 178.520 176.094 0.094 0.000 1.044 87 V CA 1.607 63.952 62.300 0.075 0.000 1.036 87 V CB -1.568 30.312 31.823 0.095 0.000 0.664 87 V HN 0.082 nan 8.190 nan 0.000 0.453 88 Y N 1.750 122.014 120.300 -0.059 0.000 2.207 88 Y HA -0.277 4.273 4.550 0.000 0.000 0.287 88 Y C 2.153 177.910 175.900 -0.238 0.000 1.156 88 Y CA 2.044 60.005 58.100 -0.231 0.000 1.182 88 Y CB -0.411 37.817 38.460 -0.387 0.000 0.979 88 Y HN 0.289 nan 8.280 nan 0.000 0.521 89 D N -0.346 119.844 120.400 -0.351 0.000 2.309 89 D HA -0.116 4.524 4.640 0.000 0.000 0.212 89 D C 1.709 177.865 176.300 -0.240 0.000 0.968 89 D CA 1.381 55.138 54.000 -0.405 0.000 0.882 89 D CB -0.008 40.684 40.800 -0.180 0.000 0.918 89 D HN 0.377 nan 8.370 nan 0.000 0.503 90 S N -0.529 115.107 115.700 -0.108 0.000 2.540 90 S HA 0.191 4.661 4.470 0.000 0.000 0.218 90 S C 0.747 175.439 174.600 0.152 0.000 0.977 90 S CA -0.251 57.963 58.200 0.023 0.000 0.918 90 S CB 0.789 64.021 63.200 0.053 0.000 0.806 90 S HN 0.135 nan 8.310 nan 0.000 0.496 91 L N 2.990 124.239 121.223 0.043 0.000 2.295 91 L HA 0.429 4.770 4.340 0.000 0.000 0.285 91 L C 0.057 176.925 176.870 -0.003 0.000 1.035 91 L CA -1.024 53.875 54.840 0.098 0.000 0.806 91 L CB 1.084 43.249 42.059 0.177 0.000 1.214 91 L HN 0.155 nan 8.230 nan 0.000 0.426 92 D N 2.145 122.542 120.400 -0.005 0.000 2.356 92 D HA 0.157 4.797 4.640 0.000 0.000 0.258 92 D C 1.073 177.401 176.300 0.048 0.000 1.279 92 D CA -0.091 53.902 54.000 -0.013 0.000 1.016 92 D CB 0.700 41.471 40.800 -0.047 0.000 1.107 92 D HN 0.492 nan 8.370 nan 0.000 0.544 93 A N -0.724 122.133 122.820 0.061 0.000 2.015 93 A HA -0.014 4.306 4.320 0.000 0.000 0.219 93 A C 2.108 179.746 177.584 0.090 0.000 1.163 93 A CA 1.115 53.238 52.037 0.143 0.000 0.646 93 A CB -0.740 18.342 19.000 0.136 0.000 0.806 93 A HN 0.351 nan 8.150 nan 0.000 0.448 94 V N -0.441 119.424 119.914 -0.082 0.000 2.379 94 V HA -0.130 3.990 4.120 0.000 0.000 0.243 94 V C 2.487 178.352 176.094 -0.381 0.000 1.035 94 V CA 1.707 63.785 62.300 -0.370 0.000 1.035 94 V CB -0.693 30.733 31.823 -0.660 0.000 0.673 94 V HN 0.488 nan 8.190 nan 0.000 0.457 95 R N -1.153 119.196 120.500 -0.252 0.000 2.115 95 R HA -0.194 4.147 4.340 0.000 0.000 0.230 95 R C 2.110 178.437 176.300 0.045 0.000 1.111 95 R CA 1.637 57.624 56.100 -0.189 0.000 0.976 95 R CB -0.364 29.817 30.300 -0.199 0.000 0.870 95 R HN 0.617 nan 8.270 nan 0.000 0.445 96 W N 1.118 122.386 121.300 -0.053 0.000 2.363 96 W HA -0.195 4.465 4.660 0.000 0.000 0.296 96 W C 1.701 178.213 176.519 -0.011 0.000 1.212 96 W CA 0.225 57.602 57.345 0.052 0.000 1.260 96 W CB -0.668 28.864 29.460 0.119 0.000 1.131 96 W HN 0.028 nan 8.180 nan 0.000 0.530 97 C N 0.461 119.731 119.300 -0.050 0.000 2.411 97 C HA -0.103 4.357 4.460 0.000 0.000 0.279 97 C C 3.055 177.920 174.990 -0.208 0.000 1.288 97 C CA 1.607 60.516 59.018 -0.182 0.000 1.764 97 C CB -1.712 26.032 27.740 0.007 0.000 1.974 97 C HN 0.422 nan 8.230 nan 0.000 0.498 98 A N -0.011 122.614 122.820 -0.324 0.000 1.930 98 A HA -0.111 4.209 4.320 0.000 0.000 0.217 98 A C 2.037 179.467 177.584 -0.256 0.000 1.175 98 A CA 1.478 53.204 52.037 -0.518 0.000 0.627 98 A CB -0.548 17.626 19.000 -1.377 0.000 0.815 98 A HN 0.490 nan 8.150 nan 0.000 0.443 99 L N -0.051 121.186 121.223 0.022 0.000 2.056 99 L HA -0.058 4.282 4.340 0.000 0.000 0.207 99 L C 2.232 179.173 176.870 0.118 0.000 1.078 99 L CA 1.542 56.557 54.840 0.292 0.000 0.749 99 L CB -0.368 41.991 42.059 0.501 0.000 0.901 99 L HN 0.436 nan 8.230 nan 0.000 0.433 100 I N -0.349 120.206 120.570 -0.026 0.000 2.208 100 I HA -0.330 3.840 4.170 0.000 0.000 0.245 100 I C 2.390 178.482 176.117 -0.041 0.000 1.097 100 I CA 1.467 62.689 61.300 -0.129 0.000 1.363 100 I CB -0.662 37.097 38.000 -0.401 0.000 1.051 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.343 120.008 118.700 -0.057 0.000 2.069 101 N HA -0.246 4.494 4.740 0.000 0.000 0.191 101 N C 1.973 177.563 175.510 0.133 0.000 1.031 101 N CA 1.835 54.894 53.050 0.016 0.000 0.852 101 N CB -0.186 38.305 38.487 0.008 0.000 1.018 101 N HN 0.300 nan 8.380 nan 0.000 0.423 102 M N 0.206 119.857 119.600 0.085 0.000 2.117 102 M HA -0.137 4.343 4.480 0.000 0.000 0.262 102 M C 1.934 178.246 176.300 0.020 0.000 1.065 102 M CA 1.232 56.538 55.300 0.010 0.000 1.114 102 M CB 0.082 32.609 32.600 -0.122 0.000 1.361 102 M HN -0.032 nan 8.290 nan 0.000 0.408 103 V N -0.125 119.810 119.914 0.035 0.000 2.427 103 V HA -0.270 3.850 4.120 0.000 0.000 0.248 103 V C 2.037 178.169 176.094 0.063 0.000 1.051 103 V CA 1.756 64.064 62.300 0.013 0.000 1.048 103 V CB -0.918 30.910 31.823 0.008 0.000 0.666 103 V HN 0.512 nan 8.190 nan 0.000 0.456 104 F N 0.737 120.672 119.950 -0.026 0.000 2.095 104 F HA -0.279 4.248 4.527 0.000 0.000 0.298 104 F C 2.601 178.430 175.800 0.049 0.000 1.104 104 F CA 2.454 60.457 58.000 0.005 0.000 1.232 104 F CB -0.069 38.937 39.000 0.009 0.000 0.987 104 F HN 0.120 nan 8.300 nan 0.000 0.475 105 Q N -0.721 119.287 119.800 0.347 0.000 2.049 105 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 105 Q C 1.598 177.682 176.000 0.140 0.000 0.971 105 Q CA 1.400 57.377 55.803 0.291 0.000 0.833 105 Q CB 0.125 29.083 28.738 0.366 0.000 0.896 105 Q HN 0.352 nan 8.270 nan 0.000 0.434 106 M N -0.974 118.674 119.600 0.080 0.000 2.331 106 M HA 0.296 4.776 4.480 0.000 0.000 0.266 106 M C 0.569 176.850 176.300 -0.031 0.000 1.055 106 M CA 0.854 56.178 55.300 0.041 0.000 1.048 106 M CB 0.824 33.441 32.600 0.029 0.000 1.460 106 M HN 0.207 nan 8.290 nan 0.000 0.519 107 G N 1.636 110.401 108.800 -0.058 0.000 2.705 107 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 107 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 107 G C 0.321 175.158 174.900 -0.106 0.000 1.285 107 G CA 0.057 45.107 45.100 -0.084 0.000 0.800 107 G HN 0.420 nan 8.290 nan 0.000 0.611 108 E N -0.224 119.921 120.200 -0.092 0.000 2.049 108 E HA -0.198 4.152 4.350 0.000 0.000 0.198 108 E C 2.435 178.959 176.600 -0.127 0.000 1.007 108 E CA 2.347 58.691 56.400 -0.094 0.000 0.809 108 E CB -0.253 29.407 29.700 -0.066 0.000 0.749 108 E HN 0.631 nan 8.360 nan 0.000 0.450 109 T N -0.149 114.338 114.554 -0.111 0.000 2.746 109 T HA -0.116 4.234 4.350 0.000 0.000 0.267 109 T C 1.659 176.256 174.700 -0.170 0.000 1.039 109 T CA 1.240 63.273 62.100 -0.112 0.000 1.142 109 T CB -0.610 68.213 68.868 -0.075 0.000 0.866 109 T HN 0.444 nan 8.240 nan 0.000 0.444 110 G N 0.979 109.663 108.800 -0.194 0.000 2.433 110 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 110 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 110 G C 1.695 176.147 174.900 -0.748 0.000 1.186 110 G CA 0.859 45.790 45.100 -0.282 0.000 0.779 110 G HN 0.439 nan 8.290 nan 0.000 0.543 111 V N 1.590 121.081 119.914 -0.705 0.000 2.490 111 V HA -0.077 4.043 4.120 0.000 0.000 0.250 111 V C 3.233 178.890 176.094 -0.728 0.000 1.061 111 V CA 1.763 63.472 62.300 -0.986 0.000 1.064 111 V CB -0.701 30.865 31.823 -0.428 0.000 0.670 111 V HN 0.458 nan 8.190 nan 0.000 0.461 112 A N 0.499 123.082 122.820 -0.395 0.000 2.172 112 A HA 0.036 4.356 4.320 0.000 0.000 0.216 112 A C 2.234 179.713 177.584 -0.175 0.000 1.154 112 A CA 1.358 53.269 52.037 -0.210 0.000 0.701 112 A CB -0.718 18.206 19.000 -0.127 0.000 0.789 112 A HN 0.541 nan 8.150 nan 0.000 0.465 113 G N -1.367 107.271 108.800 -0.270 0.000 2.712 113 G HA2 0.140 4.101 3.960 0.000 0.000 0.212 113 G HA3 0.140 4.101 3.960 0.000 0.000 0.212 113 G C 0.300 175.308 174.900 0.180 0.000 1.142 113 G CA -0.060 45.006 45.100 -0.056 0.000 0.789 113 G HN 0.359 nan 8.290 nan 0.000 0.535 114 F N 2.660 122.604 119.950 -0.009 0.000 2.666 114 F HA 0.255 4.782 4.527 0.001 0.000 0.362 114 F C 1.834 177.626 175.800 -0.012 0.000 1.190 114 F CA -1.036 56.960 58.000 -0.007 0.000 1.328 114 F CB -1.200 37.788 39.000 -0.021 0.000 1.682 114 F HN -0.102 nan 8.300 nan 0.000 0.623 115 T N -0.200 114.450 114.554 0.161 0.000 2.597 115 T HA -0.277 4.073 4.350 0.000 0.000 0.267 115 T C 1.976 176.710 174.700 0.056 0.000 1.053 115 T CA 2.016 64.163 62.100 0.078 0.000 1.165 115 T CB -0.061 68.840 68.868 0.055 0.000 0.863 115 T HN 0.286 nan 8.240 nan 0.000 0.427 116 N N 0.919 119.650 118.700 0.052 0.000 2.058 116 N HA -0.031 4.709 4.740 0.000 0.000 0.191 116 N C 2.258 177.774 175.510 0.009 0.000 1.037 116 N CA 1.215 54.277 53.050 0.020 0.000 0.848 116 N CB -0.762 37.731 38.487 0.010 0.000 1.021 116 N HN 0.256 nan 8.380 nan 0.000 0.422 117 S N 0.925 116.643 115.700 0.029 0.000 2.370 117 S HA -0.014 4.456 4.470 0.000 0.000 0.226 117 S C 2.068 176.658 174.600 -0.016 0.000 1.033 117 S CA 0.701 58.905 58.200 0.006 0.000 1.011 117 S CB -0.294 62.926 63.200 0.033 0.000 0.852 117 S HN 0.245 nan 8.310 nan 0.000 0.457 118 L N 0.779 122.017 121.223 0.024 0.000 2.046 118 L HA -0.083 4.257 4.340 0.000 0.000 0.208 118 L C 2.839 179.695 176.870 -0.023 0.000 1.077 118 L CA 1.062 55.905 54.840 0.004 0.000 0.747 118 L CB -0.421 41.655 42.059 0.029 0.000 0.896 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 R N -0.190 120.296 120.500 -0.023 0.000 2.081 119 R HA -0.142 4.198 4.340 0.000 0.000 0.235 119 R C 2.219 178.470 176.300 -0.082 0.000 1.131 119 R CA 1.589 57.662 56.100 -0.044 0.000 0.960 119 R CB -0.433 29.847 30.300 -0.034 0.000 0.856 119 R HN 0.374 nan 8.270 nan 0.000 0.436 120 M N 0.225 119.773 119.600 -0.087 0.000 2.117 120 M HA -0.152 4.328 4.480 0.000 0.000 0.262 120 M C 2.279 178.458 176.300 -0.202 0.000 1.065 120 M CA 1.559 56.780 55.300 -0.132 0.000 1.114 120 M CB -0.263 32.279 32.600 -0.096 0.000 1.361 120 M HN 0.053 nan 8.290 nan 0.000 0.408 121 L N -0.650 120.488 121.223 -0.143 0.000 2.056 121 L HA -0.225 4.115 4.340 0.000 0.000 0.207 121 L C 2.652 179.450 176.870 -0.119 0.000 1.078 121 L CA 1.370 56.156 54.840 -0.090 0.000 0.749 121 L CB -0.764 41.268 42.059 -0.044 0.000 0.901 121 L HN 0.402 nan 8.230 nan 0.000 0.433 122 Q N -0.222 119.528 119.800 -0.084 0.000 2.135 122 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 122 Q C 2.067 177.977 176.000 -0.149 0.000 0.981 122 Q CA 1.400 57.159 55.803 -0.073 0.000 0.856 122 Q CB 0.128 28.837 28.738 -0.050 0.000 0.902 122 Q HN 0.459 nan 8.270 nan 0.000 0.425 123 Q N -0.080 119.594 119.800 -0.211 0.000 2.444 123 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 123 Q C -0.114 175.637 176.000 -0.414 0.000 0.948 123 Q CA 0.496 56.153 55.803 -0.243 0.000 0.946 123 Q CB 0.493 29.112 28.738 -0.198 0.000 1.027 123 Q HN 0.371 nan 8.270 nan 0.000 0.513 124 K N -0.051 119.927 120.400 -0.703 0.000 3.209 124 K HA -0.190 4.130 4.320 0.000 0.000 0.289 124 K C -0.431 175.275 176.600 -1.490 0.000 1.191 124 K CA 0.571 55.967 56.287 -1.484 0.000 0.851 124 K CB -1.361 30.685 32.500 -0.756 0.000 1.242 124 K HN 0.183 nan 8.250 nan 0.000 0.480 125 R N 0.506 120.499 120.500 -0.844 0.000 3.268 125 R HA 0.060 4.400 4.340 0.000 0.000 0.217 125 R C 0.635 176.727 176.300 -0.347 0.000 1.568 125 R CA -0.089 55.715 56.100 -0.494 0.000 1.322 125 R CB -0.433 29.708 30.300 -0.264 0.000 1.280 125 R HN 0.285 nan 8.270 nan 0.000 0.667 126 W N 0.969 122.267 121.300 -0.004 0.000 2.381 126 W HA -0.166 4.494 4.660 -0.000 0.000 0.301 126 W C 1.759 178.289 176.519 0.018 0.000 1.205 126 W CA 0.811 58.164 57.345 0.013 0.000 1.285 126 W CB -0.123 29.364 29.460 0.045 0.000 1.133 126 W HN 0.483 nan 8.180 nan 0.000 0.521 127 D N 0.622 121.148 120.400 0.210 0.000 2.144 127 D HA -0.247 4.393 4.640 0.000 0.000 0.200 127 D C 1.674 178.015 176.300 0.068 0.000 0.978 127 D CA 1.700 55.777 54.000 0.128 0.000 0.833 127 D CB -1.154 39.700 40.800 0.090 0.000 0.961 127 D HN 0.330 nan 8.370 nan 0.000 0.470 128 E N 0.402 120.616 120.200 0.023 0.000 2.106 128 E HA -0.100 4.250 4.350 0.000 0.000 0.192 128 E C 2.058 178.657 176.600 -0.002 0.000 0.984 128 E CA 0.944 57.339 56.400 -0.008 0.000 0.806 128 E CB -0.095 29.578 29.700 -0.044 0.000 0.750 128 E HN 0.327 nan 8.360 nan 0.000 0.458 129 A N 1.176 124.002 122.820 0.010 0.000 1.898 129 A HA -0.057 4.263 4.320 0.000 0.000 0.216 129 A C 2.384 180.000 177.584 0.052 0.000 1.181 129 A CA 1.578 53.619 52.037 0.007 0.000 0.620 129 A CB -0.699 18.294 19.000 -0.012 0.000 0.819 129 A HN 0.385 nan 8.150 nan 0.000 0.442 130 A N -0.491 122.394 122.820 0.109 0.000 1.908 130 A HA -0.056 4.264 4.320 0.000 0.000 0.218 130 A C 2.238 179.856 177.584 0.057 0.000 1.181 130 A CA 1.920 54.037 52.037 0.134 0.000 0.627 130 A CB -0.995 18.097 19.000 0.154 0.000 0.818 130 A HN 0.396 nan 8.150 nan 0.000 0.445 131 V N 0.846 120.773 119.914 0.022 0.000 2.343 131 V HA -0.259 3.861 4.120 0.000 0.000 0.247 131 V C 2.446 178.512 176.094 -0.048 0.000 1.051 131 V CA 2.168 64.452 62.300 -0.027 0.000 1.036 131 V CB -0.873 30.938 31.823 -0.021 0.000 0.654 131 V HN 0.723 nan 8.190 nan 0.000 0.451 132 N N -0.069 118.618 118.700 -0.022 0.000 2.171 132 N HA -0.086 4.654 4.740 0.000 0.000 0.184 132 N C 1.917 177.414 175.510 -0.022 0.000 1.021 132 N CA 1.130 54.163 53.050 -0.029 0.000 0.854 132 N CB -0.000 38.474 38.487 -0.022 0.000 0.994 132 N HN 0.396 nan 8.380 nan 0.000 0.426 133 L N 0.859 122.103 121.223 0.035 0.000 2.079 133 L HA -0.123 4.217 4.340 0.000 0.000 0.210 133 L C 2.412 179.329 176.870 0.079 0.000 1.081 133 L CA 1.131 56.056 54.840 0.143 0.000 0.752 133 L CB -0.363 41.893 42.059 0.328 0.000 0.896 133 L HN 0.175 nan 8.230 nan 0.000 0.433 134 A N -0.937 121.809 122.820 -0.123 0.000 2.168 134 A HA -0.120 4.201 4.320 0.000 0.000 0.215 134 A C 2.212 179.486 177.584 -0.518 0.000 1.152 134 A CA 0.946 52.632 52.037 -0.585 0.000 0.716 134 A CB -0.227 18.383 19.000 -0.649 0.000 0.794 134 A HN 0.252 nan 8.150 nan 0.000 0.465 135 K N 0.748 121.022 120.400 -0.210 0.000 2.365 135 K HA 0.012 4.332 4.320 0.000 0.000 0.197 135 K C 0.796 177.366 176.600 -0.049 0.000 1.042 135 K CA 0.622 56.835 56.287 -0.123 0.000 0.987 135 K CB 0.016 32.469 32.500 -0.080 0.000 0.779 135 K HN 0.641 nan 8.250 nan 0.000 0.484 136 S N 0.316 116.009 115.700 -0.012 0.000 2.603 136 S HA 0.099 4.570 4.470 0.000 0.000 0.268 136 S C 0.999 175.656 174.600 0.096 0.000 1.317 136 S CA -0.637 57.574 58.200 0.018 0.000 1.012 136 S CB 1.840 65.029 63.200 -0.017 0.000 0.926 136 S HN 0.268 nan 8.310 nan 0.000 0.539 137 R N 0.307 120.857 120.500 0.083 0.000 2.096 137 R HA -0.142 4.198 4.340 0.000 0.000 0.235 137 R C 1.969 178.382 176.300 0.188 0.000 1.127 137 R CA 1.679 57.850 56.100 0.119 0.000 0.968 137 R CB -0.660 29.707 30.300 0.110 0.000 0.861 137 R HN 0.850 nan 8.270 nan 0.000 0.440 138 W N 0.734 122.055 121.300 0.036 0.000 2.318 138 W HA -0.312 4.349 4.660 0.000 0.000 0.313 138 W C 1.803 178.390 176.519 0.114 0.000 1.221 138 W CA 1.907 59.308 57.345 0.093 0.000 1.266 138 W CB -0.940 28.578 29.460 0.097 0.000 1.150 138 W HN 0.225 nan 8.180 nan 0.000 0.496 139 Y N 1.524 121.689 120.300 -0.224 0.000 2.200 139 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 139 Y C 2.541 178.307 175.900 -0.224 0.000 1.137 139 Y CA 2.567 60.419 58.100 -0.413 0.000 1.163 139 Y CB -1.037 37.270 38.460 -0.254 0.000 0.988 139 Y HN 0.122 nan 8.280 nan 0.000 0.518 140 N N -0.490 118.252 118.700 0.071 0.000 2.166 140 N HA -0.203 4.537 4.740 0.000 0.000 0.186 140 N C 1.650 177.124 175.510 -0.061 0.000 1.019 140 N CA 1.819 54.885 53.050 0.027 0.000 0.856 140 N CB -0.090 38.438 38.487 0.068 0.000 0.993 140 N HN 0.369 nan 8.380 nan 0.000 0.426 141 Q N -0.935 118.837 119.800 -0.046 0.000 2.033 141 Q HA 0.007 4.348 4.340 0.000 0.000 0.196 141 Q C 0.550 176.490 176.000 -0.101 0.000 0.970 141 Q CA 1.576 57.357 55.803 -0.036 0.000 0.828 141 Q CB -0.567 28.196 28.738 0.042 0.000 0.895 141 Q HN 0.563 nan 8.270 nan 0.000 0.440 142 T N -1.592 112.850 114.554 -0.188 0.000 3.401 142 T HA 0.292 4.643 4.350 0.000 0.000 0.341 142 T C -2.240 172.189 174.700 -0.452 0.000 1.674 142 T CA -1.661 60.301 62.100 -0.230 0.000 1.600 142 T CB 1.346 70.154 68.868 -0.101 0.000 0.974 142 T HN -0.091 nan 8.240 nan 0.000 0.672 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.173 178.081 177.300 -0.653 0.000 1.153 143 P CA 1.064 63.606 63.100 -0.929 0.000 0.848 143 P CB 0.238 31.502 31.700 -0.727 0.000 0.787 144 N N -0.077 118.404 118.700 -0.365 0.000 2.120 144 N HA -0.144 4.596 4.740 0.000 0.000 0.188 144 N C 2.035 177.429 175.510 -0.194 0.000 1.024 144 N CA 0.909 53.821 53.050 -0.231 0.000 0.852 144 N CB -0.761 37.634 38.487 -0.153 0.000 1.003 144 N HN 0.139 nan 8.380 nan 0.000 0.424 145 R N 1.189 121.583 120.500 -0.177 0.000 2.073 145 R HA 0.073 4.414 4.340 0.000 0.000 0.229 145 R C 1.875 178.122 176.300 -0.088 0.000 1.120 145 R CA 1.104 57.161 56.100 -0.072 0.000 0.967 145 R CB -0.286 30.023 30.300 0.015 0.000 0.862 145 R HN 0.173 nan 8.270 nan 0.000 0.436 146 A N 1.296 123.893 122.820 -0.372 0.000 1.933 146 A HA -0.174 4.147 4.320 0.000 0.000 0.218 146 A C 2.156 179.648 177.584 -0.153 0.000 1.175 146 A CA 1.483 53.145 52.037 -0.626 0.000 0.628 146 A CB -0.413 17.773 19.000 -1.358 0.000 0.814 146 A HN 0.320 nan 8.150 nan 0.000 0.444 147 K N -0.507 119.822 120.400 -0.118 0.000 2.057 147 K HA -0.132 4.189 4.320 0.000 0.000 0.207 147 K C 2.323 178.955 176.600 0.054 0.000 1.049 147 K CA 1.278 57.599 56.287 0.057 0.000 0.931 147 K CB -0.152 32.357 32.500 0.014 0.000 0.714 147 K HN 0.442 nan 8.250 nan 0.000 0.440 148 R N -0.017 120.479 120.500 -0.006 0.000 2.075 148 R HA -0.091 4.249 4.340 0.000 0.000 0.232 148 R C 2.274 178.680 176.300 0.176 0.000 1.126 148 R CA 1.337 57.417 56.100 -0.033 0.000 0.963 148 R CB -0.291 29.852 30.300 -0.261 0.000 0.858 148 R HN 0.054 nan 8.270 nan 0.000 0.435 149 V N 1.394 121.464 119.914 0.260 0.000 2.343 149 V HA -0.227 3.893 4.120 0.000 0.000 0.247 149 V C 2.252 178.503 176.094 0.261 0.000 1.051 149 V CA 1.648 64.129 62.300 0.302 0.000 1.036 149 V CB -0.360 31.764 31.823 0.500 0.000 0.654 149 V HN 0.273 nan 8.190 nan 0.000 0.451 150 I N -0.127 120.666 120.570 0.371 0.000 2.226 150 I HA -0.233 3.938 4.170 0.000 0.000 0.245 150 I C 2.552 178.832 176.117 0.272 0.000 1.100 150 I CA 1.772 63.322 61.300 0.416 0.000 1.374 150 I CB -0.652 37.554 38.000 0.343 0.000 1.057 150 I HN 0.290 nan 8.210 nan 0.000 0.413 151 T N 0.238 114.896 114.554 0.172 0.000 2.759 151 T HA -0.178 4.172 4.350 0.000 0.000 0.269 151 T C 1.872 176.610 174.700 0.062 0.000 1.042 151 T CA 2.071 64.236 62.100 0.108 0.000 1.140 151 T CB -0.323 68.588 68.868 0.072 0.000 0.864 151 T HN 0.416 nan 8.240 nan 0.000 0.455 152 T N 1.441 116.019 114.554 0.039 0.000 2.737 152 T HA 0.000 4.350 4.350 0.000 0.000 0.265 152 T C 1.627 176.212 174.700 -0.191 0.000 1.038 152 T CA 1.037 63.056 62.100 -0.135 0.000 1.144 152 T CB -0.655 68.095 68.868 -0.197 0.000 0.866 152 T HN 0.386 nan 8.240 nan 0.000 0.434 153 F N 1.181 121.099 119.950 -0.053 0.000 2.091 153 F HA -0.148 4.379 4.527 0.000 0.000 0.299 153 F C 2.880 178.586 175.800 -0.156 0.000 1.103 153 F CA 1.182 59.127 58.000 -0.091 0.000 1.228 153 F CB -0.139 38.927 39.000 0.110 0.000 0.984 153 F HN -0.010 nan 8.300 nan 0.000 0.477 154 R N 0.240 120.850 120.500 0.183 0.000 2.066 154 R HA -0.143 4.197 4.340 0.000 0.000 0.232 154 R C 2.209 178.510 176.300 0.002 0.000 1.131 154 R CA 1.992 58.183 56.100 0.152 0.000 0.955 154 R CB -0.414 29.981 30.300 0.158 0.000 0.851 154 R HN 0.365 nan 8.270 nan 0.000 0.432 155 T N -4.048 110.469 114.554 -0.062 0.000 3.044 155 T HA 0.168 4.518 4.350 0.000 0.000 0.255 155 T C 1.319 175.891 174.700 -0.213 0.000 1.073 155 T CA 0.563 62.605 62.100 -0.096 0.000 1.125 155 T CB 0.402 69.239 68.868 -0.051 0.000 0.908 155 T HN 0.403 nan 8.240 nan 0.000 0.480 156 G N 1.979 110.587 108.800 -0.321 0.000 2.198 156 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 156 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 156 G C 0.222 174.901 174.900 -0.369 0.000 1.025 156 G CA 0.811 45.669 45.100 -0.404 0.000 0.769 156 G HN 1.238 nan 8.290 nan 0.000 0.507 157 T N -4.540 109.822 114.554 -0.320 0.000 2.926 157 T HA 0.582 4.932 4.350 0.000 0.000 0.289 157 T C 0.414 174.928 174.700 -0.311 0.000 1.054 157 T CA -0.630 61.310 62.100 -0.266 0.000 1.015 157 T CB 1.366 70.189 68.868 -0.075 0.000 1.167 157 T HN 0.300 nan 8.240 nan 0.000 0.526 158 W N 0.472 121.791 121.300 0.032 0.000 3.391 158 W HA 0.246 4.906 4.660 0.000 0.000 0.372 158 W C 0.818 177.410 176.519 0.121 0.000 1.171 158 W CA -0.631 56.768 57.345 0.089 0.000 1.862 158 W CB -0.133 29.361 29.460 0.057 0.000 1.048 158 W HN 0.759 nan 8.180 nan 0.000 0.726 159 D N 1.085 121.615 120.400 0.218 0.000 2.170 159 D HA -0.263 4.377 4.640 0.000 0.000 0.193 159 D C 2.218 178.591 176.300 0.121 0.000 1.004 159 D CA 2.037 56.120 54.000 0.139 0.000 0.860 159 D CB -0.506 40.337 40.800 0.071 0.000 0.931 159 D HN 0.210 nan 8.370 nan 0.000 0.448 160 A N -1.239 121.656 122.820 0.126 0.000 2.168 160 A HA -0.082 4.238 4.320 0.000 0.000 0.215 160 A C 1.360 178.801 177.584 -0.240 0.000 1.152 160 A CA 0.795 52.790 52.037 -0.071 0.000 0.716 160 A CB -0.339 18.570 19.000 -0.152 0.000 0.794 160 A HN 0.301 nan 8.150 nan 0.000 0.465 161 Y N -1.500 118.882 120.300 0.136 0.000 2.535 161 Y HA 0.297 4.847 4.550 0.000 0.000 0.264 161 Y C 0.805 176.729 175.900 0.040 0.000 1.087 161 Y CA 0.202 58.358 58.100 0.093 0.000 1.285 161 Y CB 0.677 39.218 38.460 0.135 0.000 1.200 161 Y HN -0.066 nan 8.280 nan 0.000 0.514 162 K N 0.000 120.519 120.400 0.199 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.545 32.500 0.075 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543