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 177l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWCEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFCTGTWDA 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 0.000 175.745 176.300 -0.925 0.000 1.140 1 M CA 0.000 54.820 55.300 -0.800 0.000 0.988 1 M CB 0.000 31.849 32.600 -1.252 0.000 1.302 2 N N 2.311 120.543 118.700 -0.780 0.000 3.116 2 N HA 0.434 5.174 4.740 0.000 0.000 0.244 2 N C -0.076 175.285 175.510 -0.248 0.000 1.485 2 N CA -0.544 52.253 53.050 -0.422 0.000 0.884 2 N CB 0.217 38.640 38.487 -0.106 0.000 1.415 2 N HN 0.643 nan 8.380 nan 0.000 0.524 3 I N -0.225 120.312 120.570 -0.056 0.000 2.143 3 I HA -0.193 3.977 4.170 0.000 0.000 0.245 3 I C 1.252 177.252 176.117 -0.195 0.000 1.068 3 I CA 1.716 62.941 61.300 -0.125 0.000 1.326 3 I CB -0.427 37.459 38.000 -0.189 0.000 1.028 3 I HN 0.598 nan 8.210 nan 0.000 0.412 4 F N 0.841 120.749 119.950 -0.069 0.000 2.075 4 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 4 F C 2.544 178.396 175.800 0.086 0.000 1.113 4 F CA 2.062 60.071 58.000 0.015 0.000 1.218 4 F CB -0.825 38.150 39.000 -0.041 0.000 0.984 4 F HN 0.099 nan 8.300 nan 0.000 0.472 5 E N -0.409 119.872 120.200 0.136 0.000 2.153 5 E HA -0.241 4.109 4.350 0.000 0.000 0.194 5 E C 2.172 178.746 176.600 -0.045 0.000 0.988 5 E CA 1.099 57.506 56.400 0.012 0.000 0.811 5 E CB -0.187 29.441 29.700 -0.119 0.000 0.746 5 E HN 0.386 nan 8.360 nan 0.000 0.466 6 M N 0.217 119.736 119.600 -0.135 0.000 2.074 6 M HA -0.170 4.310 4.480 0.000 0.000 0.259 6 M C 2.105 178.374 176.300 -0.051 0.000 1.079 6 M CA 1.505 56.689 55.300 -0.192 0.000 1.119 6 M CB -0.164 32.273 32.600 -0.271 0.000 1.297 6 M HN 0.154 nan 8.290 nan 0.000 0.416 7 L N -0.149 121.023 121.223 -0.084 0.000 2.089 7 L HA -0.288 4.052 4.340 0.000 0.000 0.213 7 L C 2.607 179.412 176.870 -0.109 0.000 1.079 7 L CA 1.692 56.441 54.840 -0.151 0.000 0.758 7 L CB -0.747 41.111 42.059 -0.336 0.000 0.891 7 L HN 0.420 nan 8.230 nan 0.000 0.433 8 R N 0.652 121.124 120.500 -0.046 0.000 2.105 8 R HA -0.176 4.164 4.340 0.000 0.000 0.239 8 R C 2.099 178.358 176.300 -0.070 0.000 1.135 8 R CA 1.599 57.612 56.100 -0.145 0.000 0.967 8 R CB -0.300 29.958 30.300 -0.071 0.000 0.861 8 R HN 0.327 nan 8.270 nan 0.000 0.442 9 I N 0.319 120.895 120.570 0.009 0.000 2.439 9 I HA -0.186 3.984 4.170 0.000 0.000 0.251 9 I C 1.216 177.368 176.117 0.057 0.000 1.139 9 I CA 1.100 62.433 61.300 0.055 0.000 1.438 9 I CB -0.217 37.875 38.000 0.153 0.000 1.085 9 I HN 0.220 nan 8.210 nan 0.000 0.427 10 D N 0.343 120.787 120.400 0.074 0.000 2.249 10 D HA -0.089 4.551 4.640 0.000 0.000 0.205 10 D C 2.034 178.358 176.300 0.040 0.000 0.962 10 D CA 0.890 54.934 54.000 0.072 0.000 0.860 10 D CB 0.130 41.001 40.800 0.119 0.000 0.955 10 D HN 0.322 nan 8.370 nan 0.000 0.505 11 E N 0.250 120.451 120.200 0.002 0.000 2.162 11 E HA 0.197 4.547 4.350 0.000 0.000 0.193 11 E C 1.243 177.847 176.600 0.007 0.000 0.953 11 E CA 0.486 56.904 56.400 0.029 0.000 0.849 11 E CB 0.465 30.172 29.700 0.012 0.000 0.810 11 E HN 0.167 nan 8.360 nan 0.000 0.470 12 G N 1.804 110.572 108.800 -0.054 0.000 2.819 12 G HA2 -0.215 3.745 3.960 0.000 0.000 0.682 12 G HA3 -0.215 3.745 3.960 0.000 0.000 0.682 12 G C -0.642 174.208 174.900 -0.083 0.000 1.481 12 G CA -0.391 44.665 45.100 -0.073 0.000 0.904 12 G HN 0.095 nan 8.290 nan 0.000 0.563 13 L N 1.530 122.698 121.223 -0.093 0.000 2.416 13 L HA 0.942 5.282 4.340 0.000 0.000 0.262 13 L C 0.954 177.763 176.870 -0.102 0.000 1.093 13 L CA -0.224 54.571 54.840 -0.075 0.000 0.801 13 L CB 1.215 43.236 42.059 -0.063 0.000 1.191 13 L HN 1.106 nan 8.230 nan 0.000 0.459 14 R N 3.517 123.991 120.500 -0.044 0.000 3.170 14 R HA 0.242 4.582 4.340 0.000 0.000 0.257 14 R C -1.197 175.146 176.300 0.072 0.000 1.139 14 R CA -0.513 55.559 56.100 -0.047 0.000 1.158 14 R CB -0.335 29.811 30.300 -0.256 0.000 1.269 14 R HN 0.534 nan 8.270 nan 0.000 0.459 15 L N 0.734 121.989 121.223 0.052 0.000 2.693 15 L HA 0.363 4.703 4.340 0.000 0.000 0.235 15 L C 0.428 177.352 176.870 0.089 0.000 1.127 15 L CA -0.068 54.814 54.840 0.070 0.000 0.914 15 L CB -0.020 42.062 42.059 0.039 0.000 1.193 15 L HN 0.591 nan 8.230 nan 0.000 0.502 16 K N 1.144 121.614 120.400 0.117 0.000 2.422 16 K HA 0.481 4.801 4.320 0.000 0.000 0.251 16 K C -0.240 176.507 176.600 0.245 0.000 0.933 16 K CA -0.722 55.648 56.287 0.137 0.000 0.798 16 K CB 2.188 34.745 32.500 0.095 0.000 1.238 16 K HN -0.110 nan 8.250 nan 0.000 0.428 17 I N 3.984 124.694 120.570 0.233 0.000 3.003 17 I HA -0.053 4.117 4.170 0.000 0.000 0.294 17 I C -0.280 176.086 176.117 0.414 0.000 1.237 17 I CA 0.449 61.933 61.300 0.305 0.000 1.417 17 I CB -0.220 37.924 38.000 0.241 0.000 1.340 17 I HN 0.674 nan 8.210 nan 0.000 0.594 18 Y N 2.419 122.833 120.300 0.191 0.000 2.581 18 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 18 Y C -1.194 174.710 175.900 0.007 0.000 1.108 18 Y CA -1.718 56.446 58.100 0.107 0.000 1.033 18 Y CB 0.841 39.338 38.460 0.061 0.000 1.318 18 Y HN 0.299 nan 8.280 nan 0.000 0.459 19 K N 2.983 123.347 120.400 -0.060 0.000 2.234 19 K HA 0.227 4.548 4.320 0.000 0.000 0.277 19 K C -0.463 176.079 176.600 -0.098 0.000 1.038 19 K CA -0.543 55.559 56.287 -0.308 0.000 0.888 19 K CB 0.871 33.166 32.500 -0.341 0.000 1.091 19 K HN 0.868 nan 8.250 nan 0.000 0.467 20 D N 1.360 121.670 120.400 -0.149 0.000 2.025 20 D HA -0.048 4.592 4.640 0.000 0.000 0.270 20 D C 0.908 177.182 176.300 -0.043 0.000 1.135 20 D CA 0.183 54.173 54.000 -0.017 0.000 0.978 20 D CB -0.385 40.389 40.800 -0.043 0.000 1.178 20 D HN 0.337 nan 8.370 nan 0.000 0.487 21 T N 0.070 114.602 114.554 -0.036 0.000 2.486 21 T HA -0.202 4.148 4.350 0.000 0.000 0.257 21 T C 1.176 175.802 174.700 -0.123 0.000 1.175 21 T CA 2.002 64.072 62.100 -0.051 0.000 1.207 21 T CB -0.661 68.190 68.868 -0.029 0.000 0.864 21 T HN 0.670 nan 8.240 nan 0.000 0.405 22 E N 1.971 122.041 120.200 -0.216 0.000 2.296 22 E HA 0.308 4.658 4.350 0.000 0.000 0.196 22 E C 0.764 177.060 176.600 -0.507 0.000 1.143 22 E CA 0.103 56.302 56.400 -0.335 0.000 1.145 22 E CB -0.812 28.666 29.700 -0.370 0.000 1.215 22 E HN 0.583 nan 8.360 nan 0.000 0.447 23 G N 1.685 110.276 108.800 -0.349 0.000 2.395 23 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 23 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 23 G C -0.678 173.992 174.900 -0.385 0.000 0.953 23 G CA 0.285 45.179 45.100 -0.342 0.000 1.207 23 G HN 0.332 nan 8.290 nan 0.000 0.503 24 Y N -1.061 119.089 120.300 -0.251 0.000 2.419 24 Y HA 0.532 5.082 4.550 0.000 0.000 0.328 24 Y C 0.797 176.481 175.900 -0.359 0.000 1.162 24 Y CA -2.213 55.744 58.100 -0.239 0.000 1.174 24 Y CB 0.764 39.152 38.460 -0.121 0.000 1.228 24 Y HN 0.276 nan 8.280 nan 0.000 0.473 25 Y N 1.258 121.603 120.300 0.074 0.000 2.587 25 Y HA 0.208 4.758 4.550 -0.000 0.000 0.344 25 Y C 0.718 176.537 175.900 -0.135 0.000 1.061 25 Y CA 0.365 58.443 58.100 -0.037 0.000 1.370 25 Y CB -0.098 38.359 38.460 -0.005 0.000 1.163 25 Y HN 0.447 nan 8.280 nan 0.000 0.527 26 T N 4.938 119.336 114.554 -0.260 0.000 2.940 26 T HA 0.757 5.107 4.350 0.000 0.000 0.288 26 T C -0.916 173.460 174.700 -0.541 0.000 1.045 26 T CA -0.691 61.116 62.100 -0.489 0.000 1.018 26 T CB 1.740 70.114 68.868 -0.823 0.000 1.151 26 T HN 0.571 nan 8.240 nan 0.000 0.529 27 I N -0.962 119.522 120.570 -0.143 0.000 3.099 27 I HA 0.532 4.702 4.170 0.000 0.000 0.308 27 I C 0.594 176.978 176.117 0.445 0.000 1.405 27 I CA 0.163 61.669 61.300 0.343 0.000 0.953 27 I CB 1.292 39.447 38.000 0.258 0.000 1.324 27 I HN 0.846 nan 8.210 nan 0.000 0.495 28 G N 4.003 113.027 108.800 0.373 0.000 2.622 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.307 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.307 28 G C 0.058 175.098 174.900 0.232 0.000 1.226 28 G CA 0.495 45.734 45.100 0.232 0.000 0.997 28 G HN 0.820 nan 8.290 nan 0.000 0.551 29 I N 2.653 123.330 120.570 0.178 0.000 2.243 29 I HA 0.431 4.601 4.170 0.000 0.000 0.289 29 I C 1.522 177.824 176.117 0.310 0.000 1.140 29 I CA 0.506 61.858 61.300 0.087 0.000 1.289 29 I CB -0.183 37.623 38.000 -0.325 0.000 1.498 29 I HN 1.577 nan 8.210 nan 0.000 0.561 30 G N 3.409 112.435 108.800 0.376 0.000 2.341 30 G HA2 -0.336 3.624 3.960 0.000 0.000 0.292 30 G HA3 -0.336 3.624 3.960 0.000 0.000 0.292 30 G C 0.121 175.208 174.900 0.311 0.000 1.021 30 G CA 0.304 45.635 45.100 0.386 0.000 0.905 30 G HN 0.841 nan 8.290 nan 0.000 0.508 31 H N -0.445 118.737 119.070 0.187 0.000 2.705 31 H HA 0.554 5.110 4.556 -0.000 0.000 0.291 31 H C 0.579 175.909 175.328 0.003 0.000 1.085 31 H CA -0.905 55.199 56.048 0.093 0.000 1.357 31 H CB 0.569 30.405 29.762 0.124 0.000 1.419 31 H HN 0.285 nan 8.280 nan 0.000 0.462 32 L N 6.773 127.613 121.223 -0.638 0.000 2.360 32 L HA 0.065 4.405 4.340 0.000 0.000 0.276 32 L C 0.232 176.857 176.870 -0.407 0.000 1.121 32 L CA -0.143 54.452 54.840 -0.409 0.000 0.845 32 L CB 0.497 42.391 42.059 -0.275 0.000 1.143 32 L HN 0.848 nan 8.230 nan 0.000 0.452 33 L N 3.272 124.430 121.223 -0.108 0.000 2.121 33 L HA 0.151 4.491 4.340 0.000 0.000 0.200 33 L C 0.851 177.718 176.870 -0.005 0.000 1.077 33 L CA 0.736 55.588 54.840 0.020 0.000 0.766 33 L CB -0.008 42.116 42.059 0.109 0.000 0.931 33 L HN 0.604 nan 8.230 nan 0.000 0.452 34 T N -2.000 112.568 114.554 0.022 0.000 2.923 34 T HA 0.220 4.570 4.350 0.000 0.000 0.311 34 T C 0.255 174.905 174.700 -0.084 0.000 1.183 34 T CA -0.699 61.391 62.100 -0.015 0.000 1.020 34 T CB 1.648 70.534 68.868 0.030 0.000 1.165 34 T HN -0.042 nan 8.240 nan 0.000 0.482 35 K N 1.332 121.581 120.400 -0.252 0.000 2.062 35 K HA 0.027 4.347 4.320 0.000 0.000 0.205 35 K C 1.645 178.135 176.600 -0.183 0.000 1.051 35 K CA 0.771 56.709 56.287 -0.582 0.000 0.941 35 K CB -0.354 31.750 32.500 -0.660 0.000 0.719 35 K HN 0.704 nan 8.250 nan 0.000 0.440 36 S N 1.335 117.013 115.700 -0.035 0.000 2.816 36 S HA -0.066 4.404 4.470 0.000 0.000 0.250 36 S C -2.003 172.721 174.600 0.206 0.000 1.422 36 S CA -0.247 57.995 58.200 0.070 0.000 0.976 36 S CB 0.223 63.447 63.200 0.039 0.000 0.939 36 S HN -0.033 nan 8.310 nan 0.000 0.567 37 P HA 0.275 nan 4.420 nan 0.000 0.312 37 P C -0.552 176.901 177.300 0.254 0.000 1.397 37 P CA -0.251 63.038 63.100 0.315 0.000 1.197 37 P CB 0.336 32.157 31.700 0.201 0.000 1.605 38 S N 0.577 116.328 115.700 0.085 0.000 2.528 38 S HA 0.173 4.643 4.470 0.000 0.000 0.277 38 S C 0.934 175.347 174.600 -0.311 0.000 1.297 38 S CA -0.480 57.686 58.200 -0.058 0.000 1.052 38 S CB 0.518 63.693 63.200 -0.042 0.000 0.917 38 S HN -0.020 nan 8.310 nan 0.000 0.492 39 L N 3.762 124.756 121.223 -0.381 0.000 2.551 39 L HA 0.051 4.391 4.340 0.000 0.000 0.228 39 L C 1.833 178.519 176.870 -0.307 0.000 1.153 39 L CA 0.874 55.369 54.840 -0.574 0.000 0.851 39 L CB -0.517 41.343 42.059 -0.330 0.000 0.959 39 L HN 0.723 nan 8.230 nan 0.000 0.451 40 N N 0.588 119.170 118.700 -0.196 0.000 2.022 40 N HA -0.195 4.545 4.740 0.000 0.000 0.195 40 N C 1.805 177.263 175.510 -0.086 0.000 1.063 40 N CA 1.819 54.803 53.050 -0.111 0.000 0.851 40 N CB -0.565 37.880 38.487 -0.070 0.000 1.050 40 N HN 0.474 nan 8.380 nan 0.000 0.425 41 A N 1.311 124.087 122.820 -0.072 0.000 1.877 41 A HA -0.009 4.311 4.320 0.000 0.000 0.216 41 A C 2.427 179.985 177.584 -0.044 0.000 1.186 41 A CA 2.215 54.225 52.037 -0.044 0.000 0.620 41 A CB -1.035 17.948 19.000 -0.029 0.000 0.822 41 A HN 0.401 nan 8.150 nan 0.000 0.443 42 A N -0.233 122.541 122.820 -0.076 0.000 1.896 42 A HA -0.304 4.016 4.320 0.000 0.000 0.220 42 A C 2.141 179.706 177.584 -0.032 0.000 1.206 42 A CA 2.456 54.464 52.037 -0.049 0.000 0.647 42 A CB -0.588 18.335 19.000 -0.129 0.000 0.828 42 A HN 0.548 nan 8.150 nan 0.000 0.455 43 K N -0.406 119.952 120.400 -0.069 0.000 2.057 43 K HA -0.102 4.218 4.320 0.000 0.000 0.207 43 K C 2.384 178.975 176.600 -0.016 0.000 1.049 43 K CA 1.429 57.694 56.287 -0.036 0.000 0.931 43 K CB -0.141 32.329 32.500 -0.050 0.000 0.714 43 K HN 0.540 nan 8.250 nan 0.000 0.440 44 S N 1.098 116.784 115.700 -0.023 0.000 2.354 44 S HA -0.182 4.288 4.470 0.000 0.000 0.219 44 S C 1.650 176.250 174.600 0.002 0.000 1.035 44 S CA 1.286 59.479 58.200 -0.012 0.000 1.037 44 S CB -0.409 62.781 63.200 -0.016 0.000 0.956 44 S HN 0.303 nan 8.310 nan 0.000 0.428 45 E N 1.096 121.300 120.200 0.007 0.000 2.035 45 E HA -0.174 4.176 4.350 0.000 0.000 0.204 45 E C 2.148 178.774 176.600 0.043 0.000 1.025 45 E CA 0.946 57.362 56.400 0.028 0.000 0.835 45 E CB -0.877 28.845 29.700 0.037 0.000 0.764 45 E HN 0.331 nan 8.360 nan 0.000 0.457 46 L N 2.105 123.355 121.223 0.046 0.000 2.034 46 L HA -0.246 4.094 4.340 0.000 0.000 0.217 46 L C 1.550 178.434 176.870 0.024 0.000 1.077 46 L CA 2.211 57.080 54.840 0.048 0.000 0.769 46 L CB -0.782 41.305 42.059 0.046 0.000 0.890 46 L HN 0.025 nan 8.230 nan 0.000 0.435 47 D N -0.430 119.979 120.400 0.015 0.000 2.144 47 D HA -0.175 4.465 4.640 0.000 0.000 0.200 47 D C 2.032 178.336 176.300 0.007 0.000 0.978 47 D CA 1.605 55.610 54.000 0.008 0.000 0.833 47 D CB -0.197 40.606 40.800 0.004 0.000 0.961 47 D HN 0.547 nan 8.370 nan 0.000 0.470 48 K N 1.186 121.592 120.400 0.009 0.000 2.147 48 K HA 0.040 4.360 4.320 0.000 0.000 0.205 48 K C 2.138 178.743 176.600 0.008 0.000 1.049 48 K CA 1.256 57.548 56.287 0.008 0.000 0.936 48 K CB -0.135 32.371 32.500 0.010 0.000 0.722 48 K HN 0.039 nan 8.250 nan 0.000 0.446 49 A N 1.654 124.479 122.820 0.010 0.000 1.929 49 A HA -0.025 4.295 4.320 0.000 0.000 0.216 49 A C 2.092 179.666 177.584 -0.017 0.000 1.176 49 A CA 0.928 52.963 52.037 -0.003 0.000 0.628 49 A CB -0.276 18.718 19.000 -0.010 0.000 0.816 49 A HN 0.167 nan 8.150 nan 0.000 0.444 50 I N -0.834 119.729 120.570 -0.012 0.000 3.226 50 I HA 0.078 4.248 4.170 0.000 0.000 0.277 50 I C 1.626 177.741 176.117 -0.003 0.000 1.243 50 I CA 1.229 62.523 61.300 -0.010 0.000 1.459 50 I CB -1.516 36.480 38.000 -0.006 0.000 1.093 50 I HN 0.488 nan 8.210 nan 0.000 0.453 51 G N 3.391 112.190 108.800 -0.001 0.000 2.256 51 G HA2 -0.275 3.686 3.960 0.000 0.000 0.272 51 G HA3 -0.275 3.686 3.960 0.000 0.000 0.272 51 G C 0.285 175.186 174.900 0.002 0.000 1.076 51 G CA 0.627 45.728 45.100 0.001 0.000 0.882 51 G HN 0.687 nan 8.290 nan 0.000 0.497 52 R N -2.039 118.462 120.500 0.002 0.000 2.828 52 R HA 0.294 4.634 4.340 0.000 0.000 0.280 52 R C -1.112 175.190 176.300 0.004 0.000 1.020 52 R CA -0.434 55.668 56.100 0.003 0.000 0.855 52 R CB -0.133 30.169 30.300 0.003 0.000 1.278 52 R HN 0.221 nan 8.270 nan 0.000 0.495 53 N N 0.533 119.235 118.700 0.003 0.000 2.448 53 N HA 0.104 4.844 4.740 0.000 0.000 0.250 53 N C 0.055 175.568 175.510 0.006 0.000 1.136 53 N CA 0.048 53.100 53.050 0.004 0.000 0.953 53 N CB 1.088 39.576 38.487 0.002 0.000 1.251 53 N HN 0.557 nan 8.380 nan 0.000 0.502 54 T N 1.826 116.384 114.554 0.008 0.000 2.867 54 T HA -0.133 4.217 4.350 0.000 0.000 0.268 54 T C 0.906 175.614 174.700 0.013 0.000 1.057 54 T CA 0.481 62.589 62.100 0.013 0.000 1.136 54 T CB -0.381 68.497 68.868 0.017 0.000 0.874 54 T HN 0.706 nan 8.240 nan 0.000 0.466 55 N N 1.034 119.740 118.700 0.010 0.000 2.685 55 N HA -0.223 4.517 4.740 0.000 0.000 0.251 55 N C 0.772 176.290 175.510 0.013 0.000 1.020 55 N CA 1.142 54.196 53.050 0.007 0.000 0.762 55 N CB -1.481 37.010 38.487 0.007 0.000 0.958 55 N HN 0.734 nan 8.380 nan 0.000 0.539 56 G N -2.550 106.262 108.800 0.019 0.000 2.142 56 G HA2 -0.159 3.801 3.960 0.000 0.000 0.225 56 G HA3 -0.159 3.801 3.960 0.000 0.000 0.225 56 G C -0.362 174.565 174.900 0.045 0.000 1.015 56 G CA 0.069 45.190 45.100 0.034 0.000 0.716 56 G HN 0.941 nan 8.290 nan 0.000 0.508 57 V N 1.321 121.257 119.914 0.038 0.000 2.568 57 V HA 0.509 4.629 4.120 0.000 0.000 0.276 57 V C 0.482 176.596 176.094 0.034 0.000 1.002 57 V CA -0.502 61.821 62.300 0.039 0.000 0.879 57 V CB 1.013 32.853 31.823 0.030 0.000 1.040 57 V HN 0.676 nan 8.190 nan 0.000 0.457 58 I N 1.586 122.181 120.570 0.041 0.000 2.918 58 I HA 0.890 5.060 4.170 0.000 0.000 0.316 58 I C 0.826 176.961 176.117 0.030 0.000 1.001 58 I CA -0.262 61.058 61.300 0.033 0.000 1.142 58 I CB 1.749 39.771 38.000 0.037 0.000 1.356 58 I HN 0.584 nan 8.210 nan 0.000 0.524 59 T N -0.483 114.086 114.554 0.025 0.000 2.880 59 T HA 0.378 4.728 4.350 0.000 0.000 0.279 59 T C 0.766 175.481 174.700 0.026 0.000 0.990 59 T CA -0.529 61.584 62.100 0.022 0.000 0.938 59 T CB 1.480 70.358 68.868 0.017 0.000 1.206 59 T HN 0.729 nan 8.240 nan 0.000 0.573 60 K N 0.192 120.606 120.400 0.022 0.000 1.964 60 K HA -0.135 4.186 4.320 0.000 0.000 0.218 60 K C 1.962 178.584 176.600 0.037 0.000 1.043 60 K CA 1.953 58.255 56.287 0.026 0.000 0.966 60 K CB -0.639 31.872 32.500 0.019 0.000 0.739 60 K HN 0.679 nan 8.250 nan 0.000 0.443 61 D N 0.850 121.268 120.400 0.030 0.000 2.558 61 D HA -0.273 4.367 4.640 0.000 0.000 0.190 61 D C 1.692 178.017 176.300 0.042 0.000 1.047 61 D CA 2.112 56.132 54.000 0.032 0.000 0.880 61 D CB -0.358 40.454 40.800 0.020 0.000 0.926 61 D HN 0.509 nan 8.370 nan 0.000 0.465 62 E N 1.085 121.305 120.200 0.034 0.000 2.047 62 E HA -0.055 4.295 4.350 0.000 0.000 0.191 62 E C 2.333 178.961 176.600 0.046 0.000 0.987 62 E CA 0.976 57.395 56.400 0.031 0.000 0.799 62 E CB -0.201 29.510 29.700 0.018 0.000 0.752 62 E HN 0.292 nan 8.360 nan 0.000 0.449 63 A N 1.593 124.446 122.820 0.055 0.000 1.940 63 A HA -0.260 4.060 4.320 0.000 0.000 0.219 63 A C 2.065 179.736 177.584 0.145 0.000 1.176 63 A CA 1.786 53.870 52.037 0.078 0.000 0.631 63 A CB -0.466 18.574 19.000 0.067 0.000 0.814 63 A HN 0.230 nan 8.150 nan 0.000 0.446 64 E N -0.478 119.812 120.200 0.149 0.000 2.152 64 E HA -0.145 4.205 4.350 0.000 0.000 0.192 64 E C 2.028 178.790 176.600 0.269 0.000 0.983 64 E CA 1.199 57.758 56.400 0.264 0.000 0.818 64 E CB -0.067 29.751 29.700 0.196 0.000 0.758 64 E HN 0.626 nan 8.360 nan 0.000 0.467 65 K N 0.373 120.861 120.400 0.147 0.000 2.009 65 K HA -0.181 4.139 4.320 0.000 0.000 0.210 65 K C 2.087 178.755 176.600 0.113 0.000 1.049 65 K CA 1.369 57.715 56.287 0.098 0.000 0.929 65 K CB -0.165 32.364 32.500 0.050 0.000 0.714 65 K HN 0.140 nan 8.250 nan 0.000 0.440 66 L N 0.338 121.617 121.223 0.093 0.000 2.013 66 L HA -0.228 4.112 4.340 0.000 0.000 0.212 66 L C 2.493 179.501 176.870 0.229 0.000 1.073 66 L CA 1.328 56.202 54.840 0.056 0.000 0.753 66 L CB -0.635 41.350 42.059 -0.123 0.000 0.890 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 F N 2.000 122.040 119.950 0.151 0.000 2.043 67 F HA -0.316 4.211 4.527 0.000 0.000 0.297 67 F C 2.423 178.407 175.800 0.307 0.000 1.118 67 F CA 2.038 60.197 58.000 0.264 0.000 1.202 67 F CB -0.765 38.377 39.000 0.238 0.000 0.965 67 F HN 0.172 nan 8.300 nan 0.000 0.482 68 N N 0.615 119.368 118.700 0.088 0.000 2.205 68 N HA -0.205 4.535 4.740 0.000 0.000 0.186 68 N C 1.735 177.296 175.510 0.085 0.000 1.015 68 N CA 1.739 54.824 53.050 0.059 0.000 0.862 68 N CB -0.645 37.864 38.487 0.037 0.000 0.986 68 N HN 0.620 nan 8.380 nan 0.000 0.429 69 Q N 0.241 120.098 119.800 0.096 0.000 2.123 69 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 69 Q C 0.890 176.938 176.000 0.080 0.000 0.966 69 Q CA 0.905 56.755 55.803 0.077 0.000 0.845 69 Q CB -0.090 28.688 28.738 0.067 0.000 0.907 69 Q HN 0.298 nan 8.270 nan 0.000 0.439 70 D N 1.071 121.551 120.400 0.133 0.000 2.078 70 D HA -0.132 4.508 4.640 0.000 0.000 0.193 70 D C 2.145 178.511 176.300 0.110 0.000 0.990 70 D CA 1.045 55.114 54.000 0.115 0.000 0.827 70 D CB -0.415 40.506 40.800 0.202 0.000 0.975 70 D HN -0.007 nan 8.370 nan 0.000 0.451 71 V N 1.369 121.376 119.914 0.154 0.000 2.278 71 V HA -0.275 3.845 4.120 0.000 0.000 0.251 71 V C 2.173 178.255 176.094 -0.019 0.000 1.062 71 V CA 2.102 64.408 62.300 0.011 0.000 1.038 71 V CB -0.468 31.048 31.823 -0.512 0.000 0.646 71 V HN 0.192 nan 8.190 nan 0.000 0.447 72 D N -0.005 120.397 120.400 0.003 0.000 2.117 72 D HA -0.129 4.511 4.640 0.000 0.000 0.197 72 D C 2.141 178.444 176.300 0.005 0.000 0.987 72 D CA 1.566 55.577 54.000 0.019 0.000 0.829 72 D CB -0.082 40.748 40.800 0.050 0.000 0.961 72 D HN 0.406 nan 8.370 nan 0.000 0.460 73 A N 0.391 123.215 122.820 0.007 0.000 2.019 73 A HA 0.053 4.373 4.320 0.000 0.000 0.219 73 A C 2.302 179.869 177.584 -0.029 0.000 1.164 73 A CA 1.969 53.998 52.037 -0.013 0.000 0.644 73 A CB -0.555 18.433 19.000 -0.019 0.000 0.805 73 A HN 0.303 nan 8.150 nan 0.000 0.449 74 A N -0.658 122.152 122.820 -0.016 0.000 1.970 74 A HA 0.140 4.460 4.320 0.000 0.000 0.216 74 A C 2.062 179.625 177.584 -0.035 0.000 1.170 74 A CA 1.342 53.373 52.037 -0.010 0.000 0.645 74 A CB -0.581 18.458 19.000 0.065 0.000 0.816 74 A HN 0.364 nan 8.150 nan 0.000 0.447 75 V N -0.204 119.682 119.914 -0.047 0.000 2.626 75 V HA -0.186 3.934 4.120 0.000 0.000 0.252 75 V C 2.517 178.516 176.094 -0.158 0.000 1.067 75 V CA 2.011 64.241 62.300 -0.117 0.000 1.081 75 V CB -0.808 30.967 31.823 -0.080 0.000 0.686 75 V HN 0.500 nan 8.190 nan 0.000 0.468 76 R N 0.138 120.582 120.500 -0.094 0.000 2.075 76 R HA 0.003 4.343 4.340 0.000 0.000 0.226 76 R C 2.509 178.758 176.300 -0.084 0.000 1.114 76 R CA 1.175 57.223 56.100 -0.086 0.000 0.972 76 R CB -0.688 29.580 30.300 -0.053 0.000 0.869 76 R HN 0.560 nan 8.270 nan 0.000 0.437 77 G N 1.265 110.024 108.800 -0.069 0.000 2.446 77 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 77 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 77 G C 1.407 176.265 174.900 -0.070 0.000 1.168 77 G CA 0.777 45.843 45.100 -0.057 0.000 0.771 77 G HN 0.155 nan 8.290 nan 0.000 0.551 78 I N 0.533 121.044 120.570 -0.098 0.000 2.053 78 I HA -0.243 3.927 4.170 0.000 0.000 0.236 78 I C 2.826 178.851 176.117 -0.153 0.000 1.038 78 I CA 1.172 62.395 61.300 -0.129 0.000 1.304 78 I CB -0.388 37.472 38.000 -0.233 0.000 1.023 78 I HN 0.128 nan 8.210 nan 0.000 0.395 79 L N 0.165 121.253 121.223 -0.225 0.000 2.051 79 L HA -0.250 4.090 4.340 0.000 0.000 0.214 79 L C 2.282 179.100 176.870 -0.086 0.000 1.076 79 L CA 1.635 56.372 54.840 -0.171 0.000 0.758 79 L CB -0.805 41.154 42.059 -0.166 0.000 0.890 79 L HN 0.310 nan 8.230 nan 0.000 0.433 80 R N 0.063 120.520 120.500 -0.071 0.000 2.328 80 R HA 0.034 4.374 4.340 0.000 0.000 0.206 80 R C 0.370 176.651 176.300 -0.032 0.000 0.990 80 R CA -0.059 56.014 56.100 -0.044 0.000 1.085 80 R CB -0.417 29.860 30.300 -0.038 0.000 0.998 80 R HN 0.267 nan 8.270 nan 0.000 0.484 81 N N 0.367 119.047 118.700 -0.034 0.000 2.483 81 N HA 0.144 4.884 4.740 0.000 0.000 0.267 81 N C 0.269 175.778 175.510 -0.002 0.000 0.998 81 N CA -0.070 52.970 53.050 -0.015 0.000 0.918 81 N CB 1.685 40.165 38.487 -0.011 0.000 1.215 81 N HN 0.030 nan 8.380 nan 0.000 0.500 82 A N 3.566 126.387 122.820 0.001 0.000 2.255 82 A HA -0.166 4.154 4.320 0.000 0.000 0.218 82 A C 1.323 178.917 177.584 0.016 0.000 1.175 82 A CA 1.467 53.508 52.037 0.007 0.000 0.682 82 A CB -0.029 18.973 19.000 0.003 0.000 0.784 82 A HN 0.784 nan 8.150 nan 0.000 0.482 83 K N -1.828 118.584 120.400 0.020 0.000 2.502 83 K HA 0.372 4.692 4.320 0.000 0.000 0.211 83 K C 1.253 177.881 176.600 0.046 0.000 1.259 83 K CA -0.033 56.272 56.287 0.029 0.000 0.983 83 K CB 0.140 32.654 32.500 0.023 0.000 1.054 83 K HN 0.364 nan 8.250 nan 0.000 0.572 84 L N 1.498 122.749 121.223 0.046 0.000 2.189 84 L HA 0.101 4.441 4.340 0.000 0.000 0.199 84 L C 2.544 179.475 176.870 0.101 0.000 1.074 84 L CA 0.625 55.509 54.840 0.072 0.000 0.783 84 L CB -0.322 41.768 42.059 0.051 0.000 0.955 84 L HN 0.094 nan 8.230 nan 0.000 0.460 85 K N 0.712 121.146 120.400 0.058 0.000 2.071 85 K HA -0.234 4.086 4.320 0.000 0.000 0.217 85 K C -0.531 176.154 176.600 0.141 0.000 1.054 85 K CA 2.360 58.691 56.287 0.074 0.000 0.937 85 K CB -0.993 31.522 32.500 0.025 0.000 0.719 85 K HN 0.155 nan 8.250 nan 0.000 0.454 86 P HA -0.144 nan 4.420 nan 0.000 0.216 86 P C 1.503 178.867 177.300 0.107 0.000 1.150 86 P CA 1.231 64.384 63.100 0.088 0.000 0.843 86 P CB -0.057 31.677 31.700 0.057 0.000 0.787 87 V N -1.599 118.388 119.914 0.122 0.000 2.379 87 V HA -0.233 3.887 4.120 0.000 0.000 0.245 87 V C 2.462 178.654 176.094 0.162 0.000 1.044 87 V CA 1.436 63.810 62.300 0.124 0.000 1.036 87 V CB -1.591 30.299 31.823 0.112 0.000 0.664 87 V HN -0.025 nan 8.190 nan 0.000 0.453 88 Y N 1.571 121.913 120.300 0.071 0.000 2.081 88 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 88 Y C 2.535 178.475 175.900 0.066 0.000 1.163 88 Y CA 2.300 60.444 58.100 0.073 0.000 1.135 88 Y CB -0.352 38.141 38.460 0.056 0.000 0.970 88 Y HN 0.286 nan 8.280 nan 0.000 0.498 89 D N -0.948 119.596 120.400 0.241 0.000 2.144 89 D HA -0.188 4.452 4.640 0.000 0.000 0.199 89 D C 2.374 178.706 176.300 0.053 0.000 0.984 89 D CA 1.660 55.745 54.000 0.141 0.000 0.834 89 D CB -0.347 40.540 40.800 0.145 0.000 0.955 89 D HN 0.463 nan 8.370 nan 0.000 0.465 90 S N -0.093 115.646 115.700 0.065 0.000 2.423 90 S HA -0.085 4.385 4.470 0.000 0.000 0.231 90 S C 1.139 175.777 174.600 0.063 0.000 1.014 90 S CA 0.237 58.475 58.200 0.062 0.000 0.965 90 S CB -0.172 63.072 63.200 0.072 0.000 0.785 90 S HN 0.080 nan 8.310 nan 0.000 0.495 91 L N 1.968 123.204 121.223 0.021 0.000 2.416 91 L HA 0.475 4.815 4.340 0.000 0.000 0.262 91 L C 0.345 177.164 176.870 -0.086 0.000 1.093 91 L CA -0.903 53.940 54.840 0.005 0.000 0.801 91 L CB 0.540 42.594 42.059 -0.008 0.000 1.191 91 L HN 0.334 nan 8.230 nan 0.000 0.459 92 D N 0.028 120.376 120.400 -0.087 0.000 2.451 92 D HA 0.387 5.027 4.640 0.000 0.000 0.259 92 D C 0.917 177.122 176.300 -0.158 0.000 1.201 92 D CA -0.053 53.882 54.000 -0.108 0.000 1.028 92 D CB 0.829 41.571 40.800 -0.096 0.000 1.095 92 D HN 0.529 nan 8.370 nan 0.000 0.539 93 A N -0.060 122.694 122.820 -0.110 0.000 1.849 93 A HA -0.189 4.131 4.320 0.000 0.000 0.217 93 A C 2.267 179.784 177.584 -0.111 0.000 1.202 93 A CA 2.857 54.849 52.037 -0.074 0.000 0.629 93 A CB -1.582 17.425 19.000 0.010 0.000 0.834 93 A HN 0.541 nan 8.150 nan 0.000 0.447 94 V N -0.430 119.368 119.914 -0.194 0.000 2.233 94 V HA -0.323 3.797 4.120 0.000 0.000 0.247 94 V C 2.479 178.262 176.094 -0.518 0.000 1.050 94 V CA 2.341 64.340 62.300 -0.502 0.000 1.010 94 V CB -1.253 30.136 31.823 -0.723 0.000 0.637 94 V HN 0.518 nan 8.190 nan 0.000 0.444 95 R N -0.154 120.105 120.500 -0.403 0.000 2.105 95 R HA -0.127 4.213 4.340 0.000 0.000 0.239 95 R C 2.625 178.773 176.300 -0.253 0.000 1.135 95 R CA 1.635 57.539 56.100 -0.327 0.000 0.967 95 R CB -0.412 29.771 30.300 -0.196 0.000 0.861 95 R HN 0.499 nan 8.270 nan 0.000 0.442 96 R N 0.071 120.425 120.500 -0.243 0.000 2.096 96 R HA -0.091 4.249 4.340 0.000 0.000 0.235 96 R C 2.303 178.526 176.300 -0.128 0.000 1.127 96 R CA 1.280 57.225 56.100 -0.259 0.000 0.968 96 R CB -0.325 29.687 30.300 -0.480 0.000 0.861 96 R HN 0.228 nan 8.270 nan 0.000 0.440 97 A N 1.010 123.734 122.820 -0.161 0.000 1.978 97 A HA -0.155 4.165 4.320 0.000 0.000 0.220 97 A C 2.291 179.756 177.584 -0.200 0.000 1.170 97 A CA 1.800 53.776 52.037 -0.101 0.000 0.636 97 A CB -0.470 18.548 19.000 0.030 0.000 0.810 97 A HN 0.421 nan 8.150 nan 0.000 0.448 98 A N -0.880 121.674 122.820 -0.443 0.000 1.929 98 A HA 0.106 4.426 4.320 0.000 0.000 0.216 98 A C 2.071 179.390 177.584 -0.442 0.000 1.176 98 A CA 1.431 53.064 52.037 -0.674 0.000 0.628 98 A CB -0.514 17.570 19.000 -1.527 0.000 0.816 98 A HN 0.533 nan 8.150 nan 0.000 0.444 99 L N 0.131 121.235 121.223 -0.199 0.000 2.017 99 L HA -0.119 4.221 4.340 0.000 0.000 0.208 99 L C 2.249 179.194 176.870 0.125 0.000 1.073 99 L CA 1.703 56.670 54.840 0.211 0.000 0.745 99 L CB -0.357 41.895 42.059 0.323 0.000 0.894 99 L HN 0.437 nan 8.230 nan 0.000 0.432 100 I N -0.436 120.194 120.570 0.101 0.000 2.286 100 I HA -0.307 3.863 4.170 0.000 0.000 0.248 100 I C 2.312 178.492 176.117 0.105 0.000 1.115 100 I CA 1.329 62.697 61.300 0.112 0.000 1.392 100 I CB -0.506 37.552 38.000 0.097 0.000 1.065 100 I HN 0.457 nan 8.210 nan 0.000 0.418 101 N N 1.416 120.136 118.700 0.034 0.000 2.084 101 N HA -0.184 4.556 4.740 0.000 0.000 0.190 101 N C 1.930 177.513 175.510 0.122 0.000 1.030 101 N CA 1.693 54.772 53.050 0.047 0.000 0.849 101 N CB -0.150 38.336 38.487 -0.001 0.000 1.012 101 N HN 0.227 nan 8.380 nan 0.000 0.423 102 M N 0.078 119.706 119.600 0.047 0.000 2.115 102 M HA -0.200 4.280 4.480 0.000 0.000 0.258 102 M C 2.227 178.523 176.300 -0.007 0.000 1.071 102 M CA 1.692 56.944 55.300 -0.079 0.000 1.100 102 M CB -0.593 31.876 32.600 -0.219 0.000 1.292 102 M HN -0.037 nan 8.290 nan 0.000 0.415 103 V N 0.035 119.974 119.914 0.042 0.000 2.324 103 V HA -0.306 3.814 4.120 0.000 0.000 0.250 103 V C 2.142 178.299 176.094 0.105 0.000 1.060 103 V CA 2.210 64.545 62.300 0.059 0.000 1.042 103 V CB -0.949 30.914 31.823 0.066 0.000 0.650 103 V HN 0.406 nan 8.190 nan 0.000 0.450 104 F N 0.487 120.441 119.950 0.005 0.000 2.202 104 F HA -0.223 4.304 4.527 0.000 0.000 0.301 104 F C 2.527 178.352 175.800 0.041 0.000 1.082 104 F CA 2.324 60.341 58.000 0.027 0.000 1.313 104 F CB -0.180 38.848 39.000 0.048 0.000 1.024 104 F HN 0.176 nan 8.300 nan 0.000 0.495 105 Q N -0.021 120.004 119.800 0.376 0.000 2.062 105 Q HA -0.122 4.218 4.340 0.000 0.000 0.196 105 Q C 1.770 177.844 176.000 0.122 0.000 0.967 105 Q CA 1.848 57.822 55.803 0.285 0.000 0.832 105 Q CB 0.016 28.924 28.738 0.284 0.000 0.899 105 Q HN 0.586 nan 8.270 nan 0.000 0.442 106 M N -2.059 117.566 119.600 0.043 0.000 2.304 106 M HA 0.451 4.931 4.480 0.000 0.000 0.281 106 M C 0.442 176.750 176.300 0.013 0.000 1.014 106 M CA 0.310 55.626 55.300 0.028 0.000 1.054 106 M CB 1.766 34.368 32.600 0.002 0.000 1.551 106 M HN 0.094 nan 8.290 nan 0.000 0.548 107 G N 1.449 110.247 108.800 -0.003 0.000 2.697 107 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 107 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 107 G C -0.170 174.732 174.900 0.002 0.000 1.179 107 G CA -0.242 44.849 45.100 -0.015 0.000 0.765 107 G HN 0.374 nan 8.290 nan 0.000 0.649 108 E N -0.264 119.932 120.200 -0.006 0.000 2.086 108 E HA -0.255 4.095 4.350 0.000 0.000 0.205 108 E C 2.731 179.340 176.600 0.015 0.000 1.027 108 E CA 2.576 58.978 56.400 0.004 0.000 0.830 108 E CB -0.173 29.520 29.700 -0.011 0.000 0.751 108 E HN 0.695 nan 8.360 nan 0.000 0.456 109 T N -0.330 114.226 114.554 0.003 0.000 2.607 109 T HA -0.205 4.145 4.350 0.000 0.000 0.267 109 T C 1.836 176.543 174.700 0.012 0.000 1.049 109 T CA 1.465 63.566 62.100 0.001 0.000 1.162 109 T CB -0.921 67.941 68.868 -0.009 0.000 0.863 109 T HN 0.414 nan 8.240 nan 0.000 0.424 110 G N 0.753 109.567 108.800 0.022 0.000 2.440 110 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 110 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 110 G C 1.737 176.708 174.900 0.118 0.000 1.154 110 G CA 0.896 46.022 45.100 0.043 0.000 0.767 110 G HN 0.442 nan 8.290 nan 0.000 0.552 111 V N 1.483 121.477 119.914 0.134 0.000 2.358 111 V HA -0.064 4.056 4.120 0.000 0.000 0.246 111 V C 3.222 179.497 176.094 0.301 0.000 1.047 111 V CA 1.729 64.178 62.300 0.247 0.000 1.035 111 V CB -0.664 31.212 31.823 0.089 0.000 0.658 111 V HN 0.455 nan 8.190 nan 0.000 0.452 112 A N 0.392 123.288 122.820 0.127 0.000 2.259 112 A HA -0.021 4.299 4.320 0.000 0.000 0.212 112 A C 2.134 179.731 177.584 0.020 0.000 1.178 112 A CA 1.333 53.418 52.037 0.080 0.000 0.734 112 A CB -0.794 18.227 19.000 0.036 0.000 0.774 112 A HN 0.562 nan 8.150 nan 0.000 0.481 113 G N -1.890 106.866 108.800 -0.072 0.000 2.813 113 G HA2 0.150 4.110 3.960 0.000 0.000 0.209 113 G HA3 0.150 4.110 3.960 0.000 0.000 0.209 113 G C 0.400 175.025 174.900 -0.459 0.000 1.150 113 G CA -0.042 44.888 45.100 -0.282 0.000 0.785 113 G HN 0.421 nan 8.290 nan 0.000 0.535 114 F N 2.754 122.695 119.950 -0.016 0.000 2.913 114 F HA 0.152 4.679 4.527 -0.000 0.000 0.306 114 F C 2.273 178.062 175.800 -0.019 0.000 1.205 114 F CA 0.014 58.006 58.000 -0.014 0.000 1.359 114 F CB -0.600 38.382 39.000 -0.030 0.000 1.260 114 F HN 0.045 nan 8.300 nan 0.000 0.545 115 T N -2.100 112.477 114.554 0.039 0.000 2.594 115 T HA -0.357 3.993 4.350 0.000 0.000 0.266 115 T C 1.877 176.603 174.700 0.043 0.000 1.070 115 T CA 2.175 64.292 62.100 0.029 0.000 1.166 115 T CB -0.340 68.522 68.868 -0.010 0.000 0.862 115 T HN 0.261 nan 8.240 nan 0.000 0.436 116 N N 1.698 120.426 118.700 0.045 0.000 2.080 116 N HA -0.022 4.718 4.740 0.000 0.000 0.189 116 N C 2.326 177.862 175.510 0.043 0.000 1.036 116 N CA 1.591 54.663 53.050 0.036 0.000 0.846 116 N CB -0.718 37.788 38.487 0.031 0.000 1.015 116 N HN 0.558 nan 8.380 nan 0.000 0.423 117 S N 0.866 116.623 115.700 0.096 0.000 2.383 117 S HA -0.084 4.386 4.470 0.000 0.000 0.229 117 S C 2.014 176.608 174.600 -0.010 0.000 1.030 117 S CA 0.862 59.096 58.200 0.057 0.000 1.002 117 S CB -0.530 62.745 63.200 0.125 0.000 0.829 117 S HN 0.230 nan 8.310 nan 0.000 0.467 118 L N 0.615 121.859 121.223 0.035 0.000 2.141 118 L HA 0.029 4.369 4.340 0.000 0.000 0.209 118 L C 2.928 179.792 176.870 -0.011 0.000 1.094 118 L CA 0.931 55.774 54.840 0.005 0.000 0.763 118 L CB -0.340 41.749 42.059 0.051 0.000 0.908 118 L HN 0.196 nan 8.230 nan 0.000 0.437 119 R N -0.015 120.481 120.500 -0.007 0.000 2.115 119 R HA -0.032 4.308 4.340 0.000 0.000 0.226 119 R C 2.108 178.372 176.300 -0.060 0.000 1.100 119 R CA 1.159 57.244 56.100 -0.025 0.000 0.980 119 R CB -0.072 30.218 30.300 -0.018 0.000 0.875 119 R HN 0.370 nan 8.270 nan 0.000 0.445 120 M N -0.056 119.505 119.600 -0.065 0.000 2.447 120 M HA -0.019 4.461 4.480 0.000 0.000 0.264 120 M C 1.969 178.164 176.300 -0.174 0.000 1.095 120 M CA 0.845 56.077 55.300 -0.114 0.000 1.125 120 M CB 0.058 32.600 32.600 -0.096 0.000 1.389 120 M HN 0.028 nan 8.290 nan 0.000 0.459 121 L N 0.381 121.543 121.223 -0.103 0.000 2.005 121 L HA -0.227 4.113 4.340 0.000 0.000 0.207 121 L C 2.815 179.640 176.870 -0.074 0.000 1.072 121 L CA 1.679 56.506 54.840 -0.021 0.000 0.744 121 L CB -0.873 41.195 42.059 0.015 0.000 0.895 121 L HN 0.415 nan 8.230 nan 0.000 0.433 122 Q N -0.249 119.525 119.800 -0.043 0.000 2.226 122 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 122 Q C 1.951 177.885 176.000 -0.110 0.000 0.975 122 Q CA 1.476 57.258 55.803 -0.034 0.000 0.866 122 Q CB -0.199 28.543 28.738 0.008 0.000 0.915 122 Q HN 0.553 nan 8.270 nan 0.000 0.440 123 Q N 0.214 119.909 119.800 -0.175 0.000 2.389 123 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 123 Q C -0.131 175.648 176.000 -0.367 0.000 0.944 123 Q CA 0.559 56.239 55.803 -0.205 0.000 0.908 123 Q CB 0.468 29.108 28.738 -0.163 0.000 1.002 123 Q HN 0.375 nan 8.270 nan 0.000 0.493 124 K N -0.707 119.313 120.400 -0.634 0.000 3.434 124 K HA -0.156 4.164 4.320 0.000 0.000 0.303 124 K C -0.565 175.200 176.600 -1.393 0.000 1.351 124 K CA 0.419 55.862 56.287 -1.406 0.000 0.900 124 K CB -1.478 30.452 32.500 -0.950 0.000 1.385 124 K HN 0.156 nan 8.250 nan 0.000 0.477 125 R N 0.804 120.864 120.500 -0.732 0.000 4.154 125 R HA 0.066 4.406 4.340 0.000 0.000 0.186 125 R C 0.880 177.012 176.300 -0.281 0.000 1.750 125 R CA -0.074 55.768 56.100 -0.429 0.000 1.431 125 R CB -0.591 29.574 30.300 -0.225 0.000 1.383 125 R HN 0.263 nan 8.270 nan 0.000 0.788 126 W N 0.028 121.319 121.300 -0.014 0.000 2.301 126 W HA -0.359 4.301 4.660 0.000 0.000 0.325 126 W C 1.943 178.460 176.519 -0.003 0.000 1.250 126 W CA 0.436 57.777 57.345 -0.007 0.000 1.261 126 W CB -0.699 28.767 29.460 0.010 0.000 1.157 126 W HN 0.388 nan 8.180 nan 0.000 0.473 127 C N 0.456 119.889 119.300 0.222 0.000 2.393 127 C HA -0.234 4.226 4.460 0.000 0.000 0.276 127 C C 2.381 177.414 174.990 0.072 0.000 1.215 127 C CA 1.638 60.732 59.018 0.127 0.000 1.743 127 C CB -1.359 26.432 27.740 0.085 0.000 2.044 127 C HN 0.413 nan 8.230 nan 0.000 0.464 128 E N 1.029 121.246 120.200 0.029 0.000 2.110 128 E HA -0.160 4.190 4.350 0.000 0.000 0.193 128 E C 2.315 178.930 176.600 0.025 0.000 0.988 128 E CA 1.306 57.712 56.400 0.011 0.000 0.804 128 E CB -0.312 29.377 29.700 -0.020 0.000 0.745 128 E HN 0.701 nan 8.360 nan 0.000 0.458 129 A N 1.783 124.624 122.820 0.035 0.000 1.902 129 A HA -0.107 4.213 4.320 0.000 0.000 0.217 129 A C 2.442 180.062 177.584 0.059 0.000 1.181 129 A CA 1.664 53.720 52.037 0.033 0.000 0.623 129 A CB -0.686 18.330 19.000 0.027 0.000 0.818 129 A HN 0.295 nan 8.150 nan 0.000 0.443 130 A N -0.659 122.219 122.820 0.096 0.000 1.865 130 A HA -0.046 4.274 4.320 0.000 0.000 0.217 130 A C 2.280 179.906 177.584 0.070 0.000 1.191 130 A CA 1.856 53.959 52.037 0.109 0.000 0.623 130 A CB -1.197 17.871 19.000 0.113 0.000 0.826 130 A HN 0.421 nan 8.150 nan 0.000 0.444 131 V N 0.907 120.847 119.914 0.045 0.000 2.231 131 V HA -0.332 3.788 4.120 0.000 0.000 0.248 131 V C 2.427 178.534 176.094 0.022 0.000 1.054 131 V CA 2.412 64.719 62.300 0.012 0.000 1.015 131 V CB -0.884 30.944 31.823 0.008 0.000 0.638 131 V HN 0.651 nan 8.190 nan 0.000 0.444 132 N N -0.355 118.373 118.700 0.046 0.000 2.037 132 N HA -0.209 4.531 4.740 0.000 0.000 0.196 132 N C 1.865 177.455 175.510 0.133 0.000 1.034 132 N CA 2.028 55.124 53.050 0.077 0.000 0.861 132 N CB -0.275 38.261 38.487 0.081 0.000 1.039 132 N HN 0.372 nan 8.380 nan 0.000 0.427 133 L N 0.826 122.136 121.223 0.144 0.000 2.043 133 L HA -0.190 4.150 4.340 0.000 0.000 0.212 133 L C 2.440 179.461 176.870 0.251 0.000 1.075 133 L CA 1.254 56.227 54.840 0.222 0.000 0.752 133 L CB -0.404 41.780 42.059 0.208 0.000 0.891 133 L HN 0.201 nan 8.230 nan 0.000 0.432 134 A N -0.451 122.426 122.820 0.095 0.000 2.119 134 A HA -0.105 4.215 4.320 0.000 0.000 0.217 134 A C 1.227 178.682 177.584 -0.216 0.000 1.153 134 A CA 0.797 52.760 52.037 -0.124 0.000 0.692 134 A CB -0.234 18.558 19.000 -0.348 0.000 0.799 134 A HN 0.237 nan 8.150 nan 0.000 0.458 135 K N 1.550 121.927 120.400 -0.038 0.000 2.333 135 K HA 0.322 4.642 4.320 0.000 0.000 0.241 135 K C -0.516 176.150 176.600 0.111 0.000 1.193 135 K CA 0.278 56.555 56.287 -0.017 0.000 1.142 135 K CB 0.242 32.739 32.500 -0.006 0.000 1.731 135 K HN 0.468 nan 8.250 nan 0.000 0.344 136 S N -1.036 114.770 115.700 0.178 0.000 2.615 136 S HA 0.307 4.777 4.470 0.000 0.000 0.269 136 S C 0.790 175.567 174.600 0.295 0.000 1.161 136 S CA -1.282 57.093 58.200 0.292 0.000 0.817 136 S CB 1.245 64.760 63.200 0.525 0.000 1.131 136 S HN 0.481 nan 8.310 nan 0.000 0.467 137 R N -0.379 120.294 120.500 0.288 0.000 2.075 137 R HA -0.077 4.263 4.340 0.000 0.000 0.232 137 R C 1.804 178.296 176.300 0.319 0.000 1.126 137 R CA 1.304 57.551 56.100 0.245 0.000 0.963 137 R CB -0.844 29.555 30.300 0.165 0.000 0.858 137 R HN 0.671 nan 8.270 nan 0.000 0.435 138 W N 2.033 123.460 121.300 0.212 0.000 2.301 138 W HA -0.312 4.348 4.660 0.000 0.000 0.325 138 W C 2.113 178.730 176.519 0.164 0.000 1.250 138 W CA 1.404 58.864 57.345 0.191 0.000 1.261 138 W CB -1.100 28.506 29.460 0.243 0.000 1.157 138 W HN 0.134 nan 8.180 nan 0.000 0.473 139 Y N 1.867 122.157 120.300 -0.017 0.000 2.165 139 Y HA -0.322 4.228 4.550 -0.000 0.000 0.286 139 Y C 2.505 178.313 175.900 -0.154 0.000 1.155 139 Y CA 2.778 60.695 58.100 -0.305 0.000 1.164 139 Y CB -1.169 37.191 38.460 -0.166 0.000 0.978 139 Y HN 0.193 nan 8.280 nan 0.000 0.513 140 N N -0.379 118.463 118.700 0.236 0.000 2.331 140 N HA -0.161 4.579 4.740 0.000 0.000 0.180 140 N C 1.635 177.171 175.510 0.044 0.000 1.019 140 N CA 1.499 54.645 53.050 0.160 0.000 0.881 140 N CB -0.176 38.406 38.487 0.158 0.000 0.972 140 N HN 0.444 nan 8.380 nan 0.000 0.435 141 Q N -1.176 118.656 119.800 0.052 0.000 2.137 141 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 141 Q C -0.002 175.974 176.000 -0.039 0.000 0.960 141 Q CA 1.430 57.253 55.803 0.034 0.000 0.847 141 Q CB 0.432 29.231 28.738 0.103 0.000 0.915 141 Q HN 0.478 nan 8.270 nan 0.000 0.448 142 T N -2.864 111.604 114.554 -0.143 0.000 3.585 142 T HA 0.268 4.618 4.350 0.000 0.000 0.252 142 T C -2.409 172.003 174.700 -0.480 0.000 1.382 142 T CA -1.555 60.413 62.100 -0.219 0.000 1.584 142 T CB 0.866 69.671 68.868 -0.104 0.000 0.892 142 T HN -0.060 nan 8.240 nan 0.000 0.671 143 P HA -0.217 nan 4.420 nan 0.000 0.217 143 P C 1.265 178.122 177.300 -0.737 0.000 1.158 143 P CA 1.427 63.983 63.100 -0.907 0.000 0.887 143 P CB 0.197 31.604 31.700 -0.490 0.000 0.792 144 N N -0.472 117.983 118.700 -0.408 0.000 2.028 144 N HA -0.150 4.590 4.740 0.000 0.000 0.194 144 N C 1.982 177.324 175.510 -0.279 0.000 1.050 144 N CA 1.327 54.205 53.050 -0.286 0.000 0.848 144 N CB -1.052 37.324 38.487 -0.185 0.000 1.038 144 N HN 0.114 nan 8.380 nan 0.000 0.423 145 R N 0.997 121.360 120.500 -0.227 0.000 2.094 145 R HA -0.076 4.264 4.340 0.000 0.000 0.239 145 R C 2.042 178.224 176.300 -0.197 0.000 1.137 145 R CA 1.871 57.892 56.100 -0.132 0.000 0.943 145 R CB -0.634 29.647 30.300 -0.032 0.000 0.850 145 R HN 0.203 nan 8.270 nan 0.000 0.433 146 A N 0.913 123.438 122.820 -0.491 0.000 1.917 146 A HA -0.279 4.041 4.320 0.000 0.000 0.219 146 A C 2.185 179.442 177.584 -0.545 0.000 1.182 146 A CA 2.038 53.492 52.037 -0.971 0.000 0.633 146 A CB -0.697 17.358 19.000 -1.575 0.000 0.819 146 A HN 0.513 nan 8.150 nan 0.000 0.448 147 K N -0.716 119.430 120.400 -0.423 0.000 2.057 147 K HA -0.114 4.206 4.320 0.000 0.000 0.206 147 K C 2.320 178.861 176.600 -0.098 0.000 1.050 147 K CA 1.193 57.388 56.287 -0.154 0.000 0.935 147 K CB -0.168 32.253 32.500 -0.131 0.000 0.715 147 K HN 0.449 nan 8.250 nan 0.000 0.439 148 R N 0.102 120.505 120.500 -0.162 0.000 2.091 148 R HA -0.115 4.225 4.340 0.000 0.000 0.238 148 R C 2.255 178.570 176.300 0.025 0.000 1.136 148 R CA 1.590 57.569 56.100 -0.201 0.000 0.959 148 R CB -0.365 29.644 30.300 -0.484 0.000 0.856 148 R HN 0.073 nan 8.270 nan 0.000 0.437 149 V N 1.236 121.215 119.914 0.109 0.000 2.358 149 V HA -0.229 3.891 4.120 0.000 0.000 0.246 149 V C 2.220 178.432 176.094 0.197 0.000 1.047 149 V CA 1.688 64.100 62.300 0.187 0.000 1.035 149 V CB -0.379 31.666 31.823 0.369 0.000 0.658 149 V HN 0.247 nan 8.190 nan 0.000 0.452 150 I N 0.157 120.864 120.570 0.228 0.000 2.142 150 I HA -0.242 3.928 4.170 0.000 0.000 0.240 150 I C 2.573 178.808 176.117 0.197 0.000 1.078 150 I CA 1.991 63.469 61.300 0.296 0.000 1.343 150 I CB -0.830 37.307 38.000 0.228 0.000 1.046 150 I HN 0.280 nan 8.210 nan 0.000 0.405 151 T N 0.048 114.661 114.554 0.098 0.000 2.737 151 T HA -0.190 4.160 4.350 0.000 0.000 0.269 151 T C 1.866 176.569 174.700 0.006 0.000 1.040 151 T CA 2.046 64.174 62.100 0.048 0.000 1.142 151 T CB -0.497 68.378 68.868 0.012 0.000 0.861 151 T HN 0.414 nan 8.240 nan 0.000 0.456 152 T N 1.768 116.315 114.554 -0.012 0.000 2.668 152 T HA -0.028 4.322 4.350 0.000 0.000 0.262 152 T C 1.590 176.171 174.700 -0.198 0.000 1.045 152 T CA 0.934 62.942 62.100 -0.153 0.000 1.152 152 T CB -0.626 68.122 68.868 -0.200 0.000 0.864 152 T HN 0.203 nan 8.240 nan 0.000 0.419 153 F N 0.970 120.834 119.950 -0.144 0.000 2.115 153 F HA -0.195 4.332 4.527 0.000 0.000 0.300 153 F C 2.869 178.501 175.800 -0.280 0.000 1.092 153 F CA 0.420 58.308 58.000 -0.187 0.000 1.245 153 F CB -1.077 37.910 39.000 -0.022 0.000 0.995 153 F HN 0.260 nan 8.300 nan 0.000 0.481 154 C N -0.250 119.094 119.300 0.073 0.000 2.476 154 C HA -0.118 4.342 4.460 0.000 0.000 0.278 154 C C 2.994 177.887 174.990 -0.161 0.000 1.274 154 C CA 1.899 60.922 59.018 0.010 0.000 1.713 154 C CB -1.360 26.440 27.740 0.100 0.000 2.039 154 C HN 0.627 nan 8.230 nan 0.000 0.484 155 T N -2.965 111.498 114.554 -0.151 0.000 3.043 155 T HA 0.254 4.604 4.350 0.000 0.000 0.263 155 T C 1.624 176.155 174.700 -0.282 0.000 1.094 155 T CA 1.599 63.597 62.100 -0.168 0.000 1.127 155 T CB -0.296 68.508 68.868 -0.107 0.000 0.905 155 T HN 1.313 nan 8.240 nan 0.000 0.490 156 G N 1.378 109.957 108.800 -0.369 0.000 2.184 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 156 G C 0.380 175.039 174.900 -0.402 0.000 0.975 156 G CA 0.956 45.793 45.100 -0.438 0.000 0.642 156 G HN 1.205 nan 8.290 nan 0.000 0.536 157 T N -4.029 110.328 114.554 -0.328 0.000 2.919 157 T HA 0.574 4.924 4.350 0.000 0.000 0.282 157 T C 0.610 175.102 174.700 -0.347 0.000 1.020 157 T CA -0.119 61.808 62.100 -0.288 0.000 0.994 157 T CB 1.406 70.216 68.868 -0.096 0.000 1.180 157 T HN 0.285 nan 8.240 nan 0.000 0.566 158 W N -0.249 121.048 121.300 -0.004 0.000 3.278 158 W HA 0.260 4.920 4.660 -0.000 0.000 0.308 158 W C 1.090 177.680 176.519 0.118 0.000 1.253 158 W CA -0.451 56.922 57.345 0.047 0.000 1.759 158 W CB -0.017 29.442 29.460 -0.002 0.000 1.093 158 W HN 0.758 nan 8.180 nan 0.000 0.648 159 D N 0.913 121.446 120.400 0.221 0.000 2.190 159 D HA -0.238 4.402 4.640 0.000 0.000 0.200 159 D C 2.266 178.639 176.300 0.122 0.000 0.992 159 D CA 1.834 55.922 54.000 0.146 0.000 0.854 159 D CB -0.398 40.444 40.800 0.070 0.000 0.936 159 D HN 0.126 nan 8.370 nan 0.000 0.462 160 A N -0.433 122.461 122.820 0.124 0.000 2.070 160 A HA -0.151 4.169 4.320 0.000 0.000 0.220 160 A C 0.959 178.434 177.584 -0.182 0.000 1.159 160 A CA 0.851 52.860 52.037 -0.047 0.000 0.656 160 A CB -0.600 18.332 19.000 -0.113 0.000 0.800 160 A HN 0.314 nan 8.150 nan 0.000 0.453 161 Y N 0.264 120.622 120.300 0.098 0.000 2.625 161 Y HA 0.295 4.845 4.550 0.000 0.000 0.285 161 Y C 0.441 176.372 175.900 0.052 0.000 1.168 161 Y CA 0.001 58.155 58.100 0.089 0.000 1.250 161 Y CB 0.023 38.576 38.460 0.155 0.000 1.130 161 Y HN 0.294 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.467 120.400 0.112 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.329 56.287 0.070 0.000 0.838 162 K CB 0.000 32.548 32.500 0.079 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543