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 1jmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKHILVAVD LSEESPILLK KAVGIAKRHD AKLSIIHVDV NFSDLYTGLI DATA SEQUENCE DVNMSSMQDR ISTETQKALL DLAESVDYPI SEKLSGSGDL GQVLSDAIEQ DATA SEQUENCE YDVDLLVTGH HQDFWSKLMS STRQVMNTIK IDMLVVPLRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 Y N 3.889 124.258 120.300 0.115 0.000 2.511 2 Y HA 0.171 4.698 4.550 -0.039 0.000 0.332 2 Y C 0.927 176.854 175.900 0.045 0.000 1.177 2 Y CA 0.182 58.242 58.100 -0.068 0.000 1.422 2 Y CB 0.707 38.952 38.460 -0.359 0.000 1.271 2 Y HN 0.609 nan 8.280 nan 0.000 0.550 3 K N 0.745 121.286 120.400 0.235 0.000 2.370 3 K HA 0.066 4.364 4.320 -0.037 0.000 0.194 3 K C -0.224 176.502 176.600 0.211 0.000 1.070 3 K CA 0.234 56.632 56.287 0.185 0.000 0.998 3 K CB 0.623 33.209 32.500 0.144 0.000 0.911 3 K HN 0.660 nan 8.250 nan 0.000 0.533 4 H N 0.241 119.361 119.070 0.082 0.000 3.277 4 H HA 0.314 4.849 4.556 -0.034 0.000 0.329 4 H C -1.414 173.898 175.328 -0.027 0.000 1.034 4 H CA -0.585 55.489 56.048 0.044 0.000 1.530 4 H CB 0.801 30.598 29.762 0.059 0.000 1.837 4 H HN -0.091 nan 8.280 nan 0.000 0.493 5 I N 5.114 125.774 120.570 0.150 0.000 2.385 5 I HA 0.145 4.293 4.170 -0.037 0.000 0.294 5 I C -0.731 175.332 176.117 -0.091 0.000 0.988 5 I CA -0.870 60.376 61.300 -0.090 0.000 1.265 5 I CB 1.624 39.541 38.000 -0.139 0.000 1.388 5 I HN 0.345 nan 8.210 nan 0.000 0.480 6 L N 7.917 129.029 121.223 -0.185 0.000 2.325 6 L HA 0.564 4.882 4.340 -0.037 0.000 0.281 6 L C -0.897 175.899 176.870 -0.123 0.000 1.004 6 L CA -0.433 54.311 54.840 -0.159 0.000 0.823 6 L CB 1.658 43.601 42.059 -0.194 0.000 1.236 6 L HN 0.390 nan 8.230 nan 0.000 0.415 7 V N 5.692 125.554 119.914 -0.087 0.000 2.398 7 V HA 0.861 4.959 4.120 -0.037 0.000 0.286 7 V C -0.046 176.015 176.094 -0.056 0.000 1.026 7 V CA -0.131 62.121 62.300 -0.079 0.000 0.868 7 V CB 1.472 33.252 31.823 -0.071 0.000 0.982 7 V HN 1.015 nan 8.190 nan 0.000 0.443 8 A N 7.126 129.912 122.820 -0.057 0.000 2.252 8 A HA 0.708 5.006 4.320 -0.037 0.000 0.309 8 A C -0.264 177.314 177.584 -0.010 0.000 1.285 8 A CA -0.248 51.766 52.037 -0.038 0.000 0.900 8 A CB 0.775 19.739 19.000 -0.059 0.000 1.157 8 A HN 1.646 nan 8.150 nan 0.000 0.536 9 V N 0.898 120.834 119.914 0.036 0.000 2.612 9 V HA 0.578 4.676 4.120 -0.037 0.000 0.301 9 V C 0.330 176.526 176.094 0.169 0.000 1.046 9 V CA -0.319 62.021 62.300 0.066 0.000 0.946 9 V CB 1.732 33.588 31.823 0.055 0.000 1.003 9 V HN 0.802 nan 8.190 nan 0.000 0.459 10 D N 2.111 122.600 120.400 0.149 0.000 2.349 10 D HA 0.112 4.730 4.640 -0.037 0.000 0.214 10 D C 1.024 177.423 176.300 0.166 0.000 1.063 10 D CA -0.027 54.105 54.000 0.220 0.000 0.847 10 D CB -0.061 40.842 40.800 0.172 0.000 0.933 10 D HN 0.652 nan 8.370 nan 0.000 0.513 11 L N 0.034 121.300 121.223 0.073 0.000 4.696 11 L HA -0.236 4.082 4.340 -0.037 0.000 0.425 11 L C 0.457 177.326 176.870 -0.001 0.000 1.115 11 L CA 0.477 55.297 54.840 -0.032 0.000 0.996 11 L CB -2.447 39.488 42.059 -0.207 0.000 2.077 11 L HN 0.287 nan 8.230 nan 0.000 0.792 12 S N -0.748 114.985 115.700 0.055 0.000 2.608 12 S HA 0.214 4.662 4.470 -0.037 0.000 0.261 12 S C 1.117 175.747 174.600 0.051 0.000 1.314 12 S CA -0.066 58.171 58.200 0.060 0.000 0.992 12 S CB 1.102 64.392 63.200 0.151 0.000 0.935 12 S HN 0.316 nan 8.310 nan 0.000 0.564 13 E N 0.299 120.523 120.200 0.040 0.000 2.333 13 E HA -0.131 4.197 4.350 -0.037 0.000 0.198 13 E C 1.010 177.634 176.600 0.039 0.000 1.007 13 E CA 1.064 57.480 56.400 0.028 0.000 0.845 13 E CB -0.176 29.534 29.700 0.016 0.000 0.766 13 E HN 0.691 nan 8.360 nan 0.000 0.507 14 E N -0.018 120.228 120.200 0.077 0.000 2.479 14 E HA 0.044 4.372 4.350 -0.037 0.000 0.193 14 E C 1.581 178.186 176.600 0.007 0.000 1.049 14 E CA -0.002 56.426 56.400 0.047 0.000 0.870 14 E CB 0.286 30.027 29.700 0.069 0.000 0.944 14 E HN 0.002 nan 8.360 nan 0.000 0.492 15 S N 1.423 117.134 115.700 0.019 0.000 2.374 15 S HA -0.143 4.305 4.470 -0.037 0.000 0.227 15 S C -0.802 173.788 174.600 -0.015 0.000 1.037 15 S CA 1.341 59.540 58.200 -0.001 0.000 1.024 15 S CB -1.043 62.163 63.200 0.009 0.000 0.861 15 S HN 0.277 nan 8.310 nan 0.000 0.456 16 P HA -0.056 nan 4.420 nan 0.000 0.216 16 P C 1.280 178.566 177.300 -0.024 0.000 1.150 16 P CA 0.927 64.019 63.100 -0.013 0.000 0.837 16 P CB -0.137 31.559 31.700 -0.007 0.000 0.786 17 I N -1.664 118.887 120.570 -0.030 0.000 2.226 17 I HA -0.233 3.915 4.170 -0.037 0.000 0.245 17 I C 2.212 178.294 176.117 -0.058 0.000 1.100 17 I CA 1.124 62.398 61.300 -0.043 0.000 1.374 17 I CB -0.665 37.304 38.000 -0.053 0.000 1.057 17 I HN -0.050 nan 8.210 nan 0.000 0.413 18 L N 0.683 121.865 121.223 -0.068 0.000 2.056 18 L HA -0.154 4.165 4.340 -0.037 0.000 0.207 18 L C 2.304 179.135 176.870 -0.066 0.000 1.078 18 L CA 1.749 56.542 54.840 -0.079 0.000 0.749 18 L CB -0.435 41.574 42.059 -0.084 0.000 0.901 18 L HN 0.122 nan 8.230 nan 0.000 0.433 19 L N -0.805 120.388 121.223 -0.050 0.000 2.046 19 L HA -0.241 4.077 4.340 -0.037 0.000 0.208 19 L C 2.570 179.407 176.870 -0.054 0.000 1.077 19 L CA 1.457 56.269 54.840 -0.046 0.000 0.747 19 L CB -0.619 41.425 42.059 -0.025 0.000 0.896 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 K N 0.303 120.677 120.400 -0.044 0.000 2.057 20 K HA -0.241 4.057 4.320 -0.037 0.000 0.207 20 K C 2.134 178.701 176.600 -0.055 0.000 1.049 20 K CA 1.529 57.792 56.287 -0.041 0.000 0.931 20 K CB -0.144 32.340 32.500 -0.027 0.000 0.714 20 K HN 0.167 nan 8.250 nan 0.000 0.440 21 K N 1.317 121.683 120.400 -0.058 0.000 2.057 21 K HA -0.133 4.165 4.320 -0.037 0.000 0.207 21 K C 2.069 178.623 176.600 -0.077 0.000 1.049 21 K CA 1.419 57.671 56.287 -0.059 0.000 0.931 21 K CB -0.167 32.295 32.500 -0.063 0.000 0.714 21 K HN 0.104 nan 8.250 nan 0.000 0.440 22 A N 0.520 123.283 122.820 -0.096 0.000 1.933 22 A HA -0.073 4.225 4.320 -0.037 0.000 0.218 22 A C 2.264 179.738 177.584 -0.183 0.000 1.175 22 A CA 1.580 53.541 52.037 -0.126 0.000 0.628 22 A CB -0.601 18.326 19.000 -0.122 0.000 0.814 22 A HN 0.181 nan 8.150 nan 0.000 0.444 23 V N -0.104 119.691 119.914 -0.198 0.000 2.358 23 V HA -0.172 3.926 4.120 -0.037 0.000 0.246 23 V C 2.828 178.776 176.094 -0.243 0.000 1.047 23 V CA 1.896 63.997 62.300 -0.330 0.000 1.035 23 V CB -1.388 30.317 31.823 -0.197 0.000 0.658 23 V HN 0.607 nan 8.190 nan 0.000 0.452 24 G N -0.056 108.676 108.800 -0.114 0.000 2.440 24 G HA2 -0.247 3.692 3.960 -0.037 0.000 0.218 24 G HA3 -0.247 3.692 3.960 -0.037 0.000 0.218 24 G C 1.552 176.440 174.900 -0.021 0.000 1.154 24 G CA 1.197 46.267 45.100 -0.049 0.000 0.767 24 G HN 0.509 nan 8.290 nan 0.000 0.552 25 I N 1.144 121.700 120.570 -0.023 0.000 2.286 25 I HA -0.080 4.068 4.170 -0.037 0.000 0.245 25 I C 3.273 179.458 176.117 0.113 0.000 1.104 25 I CA 0.808 62.154 61.300 0.077 0.000 1.397 25 I CB -0.239 37.777 38.000 0.028 0.000 1.072 25 I HN 0.233 nan 8.210 nan 0.000 0.417 26 A N 0.993 123.763 122.820 -0.083 0.000 1.933 26 A HA -0.228 4.070 4.320 -0.037 0.000 0.218 26 A C 2.318 179.931 177.584 0.049 0.000 1.175 26 A CA 1.656 53.632 52.037 -0.101 0.000 0.628 26 A CB -0.440 18.239 19.000 -0.534 0.000 0.814 26 A HN 0.315 nan 8.150 nan 0.000 0.444 27 K N -0.849 119.551 120.400 0.001 0.000 2.057 27 K HA -0.104 4.194 4.320 -0.037 0.000 0.207 27 K C 2.336 179.000 176.600 0.107 0.000 1.049 27 K CA 1.419 57.787 56.287 0.135 0.000 0.931 27 K CB -0.177 32.386 32.500 0.104 0.000 0.714 27 K HN 0.361 nan 8.250 nan 0.000 0.440 28 R N -0.142 120.404 120.500 0.077 0.000 2.120 28 R HA -0.094 4.224 4.340 -0.037 0.000 0.234 28 R C 1.713 177.958 176.300 -0.091 0.000 1.123 28 R CA 1.158 57.252 56.100 -0.010 0.000 0.975 28 R CB -0.013 30.269 30.300 -0.031 0.000 0.866 28 R HN 0.382 nan 8.270 nan 0.000 0.446 29 H N -1.247 117.870 119.070 0.078 0.000 2.586 29 H HA 0.008 4.542 4.556 -0.036 0.000 0.273 29 H C -0.137 175.249 175.328 0.095 0.000 0.997 29 H CA 0.215 56.316 56.048 0.088 0.000 1.177 29 H CB 0.418 30.273 29.762 0.153 0.000 1.471 29 H HN 0.137 nan 8.280 nan 0.000 0.538 30 D N 0.896 121.417 120.400 0.201 0.000 2.689 30 D HA -0.153 4.465 4.640 -0.037 0.000 0.237 30 D C -0.316 176.106 176.300 0.203 0.000 1.148 30 D CA 0.621 54.729 54.000 0.181 0.000 0.656 30 D CB -0.882 39.984 40.800 0.109 0.000 1.050 30 D HN 0.524 nan 8.370 nan 0.000 0.426 31 A N 0.812 123.784 122.820 0.253 0.000 2.299 31 A HA 0.665 4.963 4.320 -0.037 0.000 0.332 31 A C 0.401 178.128 177.584 0.237 0.000 1.131 31 A CA -0.726 51.441 52.037 0.215 0.000 0.844 31 A CB 1.064 20.189 19.000 0.208 0.000 1.251 31 A HN 0.172 nan 8.150 nan 0.000 0.486 32 K N -0.459 120.028 120.400 0.144 0.000 2.258 32 K HA 0.383 4.681 4.320 -0.037 0.000 0.264 32 K C -1.263 175.463 176.600 0.210 0.000 1.007 32 K CA -0.166 56.176 56.287 0.092 0.000 0.941 32 K CB 0.695 33.051 32.500 -0.241 0.000 0.966 32 K HN 0.427 nan 8.250 nan 0.000 0.480 33 L N 0.793 122.159 121.223 0.239 0.000 2.406 33 L HA 0.326 4.644 4.340 -0.037 0.000 0.272 33 L C -1.129 175.843 176.870 0.171 0.000 0.980 33 L CA 0.087 55.040 54.840 0.189 0.000 0.831 33 L CB 2.042 44.170 42.059 0.115 0.000 1.253 33 L HN 0.492 nan 8.230 nan 0.000 0.406 34 S N 4.723 120.519 115.700 0.159 0.000 2.648 34 S HA 0.795 5.244 4.470 -0.037 0.000 0.305 34 S C -0.706 173.900 174.600 0.009 0.000 1.094 34 S CA -0.539 57.717 58.200 0.094 0.000 0.983 34 S CB 1.693 64.977 63.200 0.139 0.000 1.101 34 S HN 0.528 nan 8.310 nan 0.000 0.514 35 I N 1.778 122.340 120.570 -0.013 0.000 2.647 35 I HA 0.589 4.737 4.170 -0.037 0.000 0.295 35 I C -1.019 175.086 176.117 -0.019 0.000 1.078 35 I CA -0.581 60.711 61.300 -0.015 0.000 1.048 35 I CB 1.884 39.886 38.000 0.003 0.000 1.239 35 I HN 0.493 nan 8.210 nan 0.000 0.421 36 I N 3.998 124.564 120.570 -0.008 0.000 2.802 36 I HA 0.435 4.583 4.170 -0.037 0.000 0.298 36 I C -1.655 174.494 176.117 0.052 0.000 1.176 36 I CA -0.450 60.854 61.300 0.007 0.000 1.025 36 I CB 2.398 40.382 38.000 -0.027 0.000 1.243 36 I HN 0.682 nan 8.210 nan 0.000 0.424 37 H N 5.829 124.894 119.070 -0.009 0.000 2.547 37 H HA 0.645 5.180 4.556 -0.035 0.000 0.342 37 H C -1.848 173.484 175.328 0.006 0.000 1.048 37 H CA -0.479 55.567 56.048 -0.003 0.000 1.204 37 H CB 1.759 31.523 29.762 0.003 0.000 1.493 37 H HN 0.259 nan 8.280 nan 0.000 0.511 38 V N 5.330 124.814 119.914 -0.716 0.000 2.370 38 V HA 0.161 4.259 4.120 -0.037 0.000 0.283 38 V C -0.303 175.407 176.094 -0.640 0.000 1.023 38 V CA -0.851 61.153 62.300 -0.494 0.000 0.857 38 V CB 1.343 33.004 31.823 -0.269 0.000 0.985 38 V HN 0.839 nan 8.190 nan 0.000 0.443 39 D N 3.912 124.119 120.400 -0.322 0.000 2.352 39 D HA 0.182 4.801 4.640 -0.037 0.000 0.245 39 D C 0.053 176.314 176.300 -0.066 0.000 1.224 39 D CA 0.011 53.959 54.000 -0.086 0.000 0.879 39 D CB 1.666 42.510 40.800 0.074 0.000 1.057 39 D HN 0.309 nan 8.370 nan 0.000 0.491 40 V N 3.747 123.615 119.914 -0.077 0.000 2.434 40 V HA 0.024 4.122 4.120 -0.037 0.000 0.281 40 V C 0.718 176.773 176.094 -0.065 0.000 1.005 40 V CA 0.144 62.395 62.300 -0.083 0.000 1.089 40 V CB -0.316 31.456 31.823 -0.085 0.000 0.978 40 V HN 0.466 nan 8.190 nan 0.000 0.474 41 N N 2.971 121.634 118.700 -0.061 0.000 2.972 41 N HA 0.557 5.275 4.740 -0.037 0.000 0.262 41 N C -0.839 174.647 175.510 -0.039 0.000 1.478 41 N CA -0.849 52.189 53.050 -0.021 0.000 0.841 41 N CB 1.098 39.663 38.487 0.130 0.000 1.512 41 N HN 0.234 nan 8.380 nan 0.000 0.548 42 F N 1.050 121.008 119.950 0.013 0.000 2.607 42 F HA 0.078 4.585 4.527 -0.033 0.000 0.374 42 F C 1.981 177.794 175.800 0.022 0.000 1.104 42 F CA 0.195 58.202 58.000 0.013 0.000 1.296 42 F CB 0.247 39.258 39.000 0.018 0.000 1.085 42 F HN 0.427 nan 8.300 nan 0.000 0.584 43 S N 0.864 116.664 115.700 0.167 0.000 2.383 43 S HA -0.227 4.221 4.470 -0.037 0.000 0.229 43 S C 1.645 176.337 174.600 0.153 0.000 1.030 43 S CA 1.497 59.761 58.200 0.108 0.000 1.002 43 S CB -0.409 62.825 63.200 0.057 0.000 0.829 43 S HN 0.822 nan 8.310 nan 0.000 0.467 44 D N 1.676 122.170 120.400 0.157 0.000 2.350 44 D HA -0.037 4.581 4.640 -0.037 0.000 0.216 44 D C 1.217 177.582 176.300 0.108 0.000 0.968 44 D CA 0.860 54.927 54.000 0.112 0.000 0.894 44 D CB -0.633 40.210 40.800 0.072 0.000 0.909 44 D HN 0.449 nan 8.370 nan 0.000 0.520 45 L N -0.703 120.610 121.223 0.150 0.000 2.872 45 L HA 0.387 4.705 4.340 -0.037 0.000 0.245 45 L C 0.281 177.253 176.870 0.171 0.000 1.211 45 L CA -0.747 54.169 54.840 0.125 0.000 1.013 45 L CB -1.548 40.583 42.059 0.119 0.000 1.326 45 L HN 0.078 nan 8.230 nan 0.000 0.525 46 Y N 1.042 121.369 120.300 0.045 0.000 2.393 46 Y HA 0.415 4.946 4.550 -0.032 0.000 0.338 46 Y C 1.552 177.467 175.900 0.024 0.000 1.029 46 Y CA 0.101 58.221 58.100 0.033 0.000 1.239 46 Y CB 1.509 39.985 38.460 0.027 0.000 1.170 46 Y HN 0.300 nan 8.280 nan 0.000 0.515 47 T N 1.855 116.170 114.554 -0.398 0.000 3.085 47 T HA 0.590 4.918 4.350 -0.037 0.000 0.264 47 T C 0.548 174.910 174.700 -0.563 0.000 1.019 47 T CA 0.151 62.021 62.100 -0.383 0.000 0.910 47 T CB -0.635 68.135 68.868 -0.163 0.000 1.059 47 T HN 1.305 nan 8.240 nan 0.000 0.542 48 G N 0.994 109.082 108.800 -1.187 0.000 2.479 48 G HA2 0.095 4.033 3.960 -0.037 0.000 0.686 48 G HA3 0.095 4.033 3.960 -0.037 0.000 0.686 48 G C -1.155 173.598 174.900 -0.245 0.000 1.295 48 G CA -0.966 43.715 45.100 -0.698 0.000 0.922 48 G HN 0.459 nan 8.290 nan 0.000 0.582 49 L N 0.194 121.428 121.223 0.018 0.000 2.418 49 L HA 0.569 4.887 4.340 -0.037 0.000 0.265 49 L C 0.436 177.355 176.870 0.082 0.000 1.143 49 L CA -0.906 54.014 54.840 0.133 0.000 0.809 49 L CB 0.868 43.046 42.059 0.198 0.000 1.124 49 L HN 0.415 nan 8.230 nan 0.000 0.456 50 I N 1.680 122.305 120.570 0.091 0.000 2.406 50 I HA 0.166 4.314 4.170 -0.037 0.000 0.290 50 I C -0.331 175.828 176.117 0.070 0.000 0.999 50 I CA -0.427 60.914 61.300 0.067 0.000 1.124 50 I CB 1.494 39.529 38.000 0.058 0.000 1.289 50 I HN 0.495 nan 8.210 nan 0.000 0.441 51 D N 6.474 126.915 120.400 0.068 0.000 2.393 51 D HA 0.131 4.749 4.640 -0.037 0.000 0.232 51 D C 0.968 177.289 176.300 0.034 0.000 1.192 51 D CA -0.162 53.871 54.000 0.055 0.000 0.882 51 D CB 1.275 42.122 40.800 0.079 0.000 1.038 51 D HN 0.271 nan 8.370 nan 0.000 0.499 52 V N 4.396 124.325 119.914 0.023 0.000 2.759 52 V HA -0.155 3.943 4.120 -0.037 0.000 0.256 52 V C 2.348 178.450 176.094 0.014 0.000 1.080 52 V CA 0.975 63.288 62.300 0.021 0.000 1.101 52 V CB -0.585 31.250 31.823 0.021 0.000 0.698 52 V HN 0.617 nan 8.190 nan 0.000 0.477 53 N N 0.267 118.972 118.700 0.008 0.000 2.106 53 N HA -0.181 4.537 4.740 -0.037 0.000 0.188 53 N C 1.893 177.411 175.510 0.013 0.000 1.029 53 N CA 1.867 54.921 53.050 0.006 0.000 0.848 53 N CB -0.038 38.449 38.487 0.000 0.000 1.007 53 N HN 0.402 nan 8.380 nan 0.000 0.423 54 M N 0.976 120.589 119.600 0.021 0.000 2.086 54 M HA -0.046 4.412 4.480 -0.037 0.000 0.261 54 M C 2.167 178.478 176.300 0.020 0.000 1.067 54 M CA 1.355 56.670 55.300 0.024 0.000 1.116 54 M CB -0.533 32.087 32.600 0.034 0.000 1.348 54 M HN -0.041 nan 8.290 nan 0.000 0.407 55 S N -0.342 115.370 115.700 0.021 0.000 2.359 55 S HA -0.216 4.232 4.470 -0.037 0.000 0.223 55 S C 2.041 176.649 174.600 0.013 0.000 1.039 55 S CA 1.717 59.927 58.200 0.018 0.000 1.042 55 S CB -0.836 62.376 63.200 0.020 0.000 0.915 55 S HN 0.705 nan 8.310 nan 0.000 0.439 56 S N 1.182 116.889 115.700 0.012 0.000 2.368 56 S HA -0.159 4.289 4.470 -0.037 0.000 0.226 56 S C 1.889 176.494 174.600 0.008 0.000 1.044 56 S CA 1.670 59.876 58.200 0.009 0.000 1.062 56 S CB -0.438 62.766 63.200 0.007 0.000 0.931 56 S HN 0.476 nan 8.310 nan 0.000 0.440 57 M N 0.269 119.875 119.600 0.009 0.000 2.358 57 M HA -0.093 4.365 4.480 -0.037 0.000 0.264 57 M C 1.679 177.983 176.300 0.008 0.000 1.064 57 M CA 1.306 56.611 55.300 0.008 0.000 1.093 57 M CB -0.205 32.401 32.600 0.010 0.000 1.401 57 M HN 0.409 nan 8.290 nan 0.000 0.440 58 Q N -0.615 119.190 119.800 0.009 0.000 2.179 58 Q HA 0.046 4.364 4.340 -0.037 0.000 0.213 58 Q C -0.303 175.702 176.000 0.008 0.000 0.833 58 Q CA -0.238 55.570 55.803 0.009 0.000 0.990 58 Q CB 0.613 29.357 28.738 0.010 0.000 1.132 58 Q HN 0.230 nan 8.270 nan 0.000 0.493 59 D N 1.232 121.637 120.400 0.007 0.000 2.723 59 D HA -0.199 4.419 4.640 -0.037 0.000 0.236 59 D C 0.133 176.437 176.300 0.007 0.000 1.138 59 D CA 0.693 54.696 54.000 0.006 0.000 0.676 59 D CB -0.320 40.483 40.800 0.005 0.000 1.069 59 D HN 0.425 nan 8.370 nan 0.000 0.430 60 R N -0.494 120.011 120.500 0.009 0.000 2.362 60 R HA 0.246 4.564 4.340 -0.037 0.000 0.227 60 R C 1.415 177.721 176.300 0.011 0.000 0.905 60 R CA 0.547 56.653 56.100 0.010 0.000 1.067 60 R CB 0.459 30.766 30.300 0.012 0.000 1.078 60 R HN 0.302 nan 8.270 nan 0.000 0.516 61 I N 1.088 121.664 120.570 0.011 0.000 2.752 61 I HA 0.207 4.355 4.170 -0.037 0.000 0.286 61 I C 1.263 177.386 176.117 0.010 0.000 1.180 61 I CA 1.339 62.646 61.300 0.011 0.000 1.404 61 I CB -0.433 37.572 38.000 0.008 0.000 1.389 61 I HN 0.490 nan 8.210 nan 0.000 0.549 62 S N 3.013 118.720 115.700 0.013 0.000 2.593 62 S HA 0.382 4.830 4.470 -0.037 0.000 0.235 62 S C 1.126 175.733 174.600 0.012 0.000 1.059 62 S CA 0.680 58.887 58.200 0.012 0.000 0.953 62 S CB 0.042 63.250 63.200 0.013 0.000 0.897 62 S HN 1.462 nan 8.310 nan 0.000 0.507 63 T N -0.904 113.659 114.554 0.014 0.000 2.925 63 T HA 0.569 4.897 4.350 -0.037 0.000 0.285 63 T C 0.208 174.910 174.700 0.003 0.000 1.021 63 T CA -0.488 61.620 62.100 0.013 0.000 1.042 63 T CB 1.441 70.324 68.868 0.025 0.000 1.037 63 T HN -0.029 nan 8.240 nan 0.000 0.481 64 E N 1.365 121.563 120.200 -0.004 0.000 2.204 64 E HA -0.051 4.277 4.350 -0.037 0.000 0.194 64 E C 2.061 178.641 176.600 -0.034 0.000 0.989 64 E CA 1.025 57.415 56.400 -0.016 0.000 0.824 64 E CB -0.674 29.016 29.700 -0.017 0.000 0.756 64 E HN 0.795 nan 8.360 nan 0.000 0.477 65 T N 1.734 116.267 114.554 -0.035 0.000 2.708 65 T HA -0.160 4.168 4.350 -0.037 0.000 0.266 65 T C 1.921 176.584 174.700 -0.062 0.000 1.037 65 T CA 1.311 63.363 62.100 -0.081 0.000 1.146 65 T CB -0.096 68.748 68.868 -0.040 0.000 0.865 65 T HN 0.244 nan 8.240 nan 0.000 0.435 66 Q N 0.406 120.202 119.800 -0.007 0.000 2.079 66 Q HA -0.092 4.226 4.340 -0.037 0.000 0.200 66 Q C 2.387 178.383 176.000 -0.006 0.000 0.974 66 Q CA 1.168 56.976 55.803 0.009 0.000 0.840 66 Q CB -0.174 28.578 28.738 0.024 0.000 0.898 66 Q HN 0.230 nan 8.270 nan 0.000 0.430 67 K N 1.360 121.754 120.400 -0.011 0.000 2.057 67 K HA -0.116 4.182 4.320 -0.037 0.000 0.207 67 K C 1.825 178.412 176.600 -0.021 0.000 1.049 67 K CA 1.551 57.831 56.287 -0.012 0.000 0.931 67 K CB -0.514 31.980 32.500 -0.011 0.000 0.714 67 K HN 0.165 nan 8.250 nan 0.000 0.440 68 A N 0.608 123.405 122.820 -0.039 0.000 1.933 68 A HA -0.095 4.203 4.320 -0.037 0.000 0.218 68 A C 2.155 179.712 177.584 -0.046 0.000 1.175 68 A CA 1.576 53.583 52.037 -0.050 0.000 0.628 68 A CB -0.722 18.230 19.000 -0.081 0.000 0.814 68 A HN 0.383 nan 8.150 nan 0.000 0.444 69 L N -0.343 120.852 121.223 -0.047 0.000 2.046 69 L HA -0.110 4.208 4.340 -0.037 0.000 0.208 69 L C 2.299 179.165 176.870 -0.006 0.000 1.077 69 L CA 1.674 56.502 54.840 -0.020 0.000 0.747 69 L CB -0.383 41.681 42.059 0.007 0.000 0.896 69 L HN 0.400 nan 8.230 nan 0.000 0.432 70 L N -0.766 120.454 121.223 -0.005 0.000 2.046 70 L HA -0.209 4.109 4.340 -0.037 0.000 0.208 70 L C 2.268 179.136 176.870 -0.003 0.000 1.077 70 L CA 1.312 56.151 54.840 -0.001 0.000 0.747 70 L CB -0.756 41.303 42.059 -0.000 0.000 0.896 70 L HN 0.299 nan 8.230 nan 0.000 0.432 71 D N -0.147 120.249 120.400 -0.007 0.000 2.097 71 D HA -0.191 4.427 4.640 -0.037 0.000 0.195 71 D C 2.064 178.362 176.300 -0.004 0.000 0.989 71 D CA 1.086 55.082 54.000 -0.007 0.000 0.827 71 D CB -0.141 40.652 40.800 -0.011 0.000 0.966 71 D HN 0.095 nan 8.370 nan 0.000 0.456 72 L N 0.895 122.113 121.223 -0.007 0.000 2.017 72 L HA -0.101 4.217 4.340 -0.037 0.000 0.208 72 L C 2.192 179.065 176.870 0.005 0.000 1.073 72 L CA 1.800 56.637 54.840 -0.004 0.000 0.745 72 L CB -0.798 41.255 42.059 -0.009 0.000 0.894 72 L HN -0.018 nan 8.230 nan 0.000 0.432 73 A N -1.026 121.798 122.820 0.007 0.000 1.908 73 A HA -0.295 4.003 4.320 -0.037 0.000 0.218 73 A C 2.315 179.910 177.584 0.018 0.000 1.181 73 A CA 1.885 53.931 52.037 0.015 0.000 0.627 73 A CB -0.761 18.247 19.000 0.013 0.000 0.818 73 A HN 0.601 nan 8.150 nan 0.000 0.445 74 E N 0.361 120.567 120.200 0.011 0.000 2.153 74 E HA -0.179 4.149 4.350 -0.037 0.000 0.194 74 E C 2.037 178.645 176.600 0.013 0.000 0.988 74 E CA 1.468 57.874 56.400 0.010 0.000 0.811 74 E CB -0.115 29.588 29.700 0.004 0.000 0.746 74 E HN 0.758 nan 8.360 nan 0.000 0.466 75 S N -0.383 115.324 115.700 0.012 0.000 2.481 75 S HA 0.001 4.449 4.470 -0.037 0.000 0.231 75 S C 0.869 175.482 174.600 0.023 0.000 0.996 75 S CA 0.044 58.252 58.200 0.013 0.000 0.942 75 S CB -0.081 63.124 63.200 0.008 0.000 0.768 75 S HN 0.027 nan 8.310 nan 0.000 0.520 76 V N 3.514 123.447 119.914 0.032 0.000 2.585 76 V HA 0.092 4.190 4.120 -0.037 0.000 0.296 76 V C 0.284 176.422 176.094 0.073 0.000 1.035 76 V CA -0.060 62.271 62.300 0.052 0.000 1.084 76 V CB 0.545 32.407 31.823 0.065 0.000 0.953 76 V HN 0.379 nan 8.190 nan 0.000 0.483 77 D N 4.280 124.730 120.400 0.085 0.000 2.994 77 D HA 0.247 4.865 4.640 -0.037 0.000 0.240 77 D C -0.702 175.710 176.300 0.186 0.000 1.195 77 D CA 0.559 54.616 54.000 0.095 0.000 0.957 77 D CB -0.169 40.675 40.800 0.074 0.000 1.105 77 D HN 0.571 nan 8.370 nan 0.000 0.477 78 Y N 0.461 120.762 120.300 0.001 0.000 2.573 78 Y HA 0.185 4.714 4.550 -0.035 0.000 0.328 78 Y C -2.478 173.422 175.900 -0.000 0.000 1.170 78 Y CA -1.701 56.401 58.100 0.003 0.000 1.078 78 Y CB 1.787 40.251 38.460 0.006 0.000 1.341 78 Y HN -0.086 nan 8.280 nan 0.000 0.459 79 P HA 0.260 nan 4.420 nan 0.000 0.276 79 P C -0.816 176.491 177.300 0.012 0.000 1.243 79 P CA 0.149 63.161 63.100 -0.148 0.000 0.768 79 P CB 0.892 32.444 31.700 -0.246 0.000 0.856 80 I N 2.506 123.103 120.570 0.044 0.000 2.353 80 I HA 0.107 4.255 4.170 -0.037 0.000 0.293 80 I C 1.546 177.678 176.117 0.025 0.000 0.992 80 I CA -0.062 61.281 61.300 0.072 0.000 1.268 80 I CB 0.982 39.015 38.000 0.054 0.000 1.387 80 I HN 0.346 nan 8.210 nan 0.000 0.478 81 S N 4.708 120.424 115.700 0.028 0.000 2.288 81 S HA 0.076 4.524 4.470 -0.037 0.000 0.198 81 S C 0.540 175.122 174.600 -0.030 0.000 1.021 81 S CA 0.320 58.510 58.200 -0.017 0.000 0.973 81 S CB 0.152 63.310 63.200 -0.071 0.000 0.946 81 S HN 0.609 nan 8.310 nan 0.000 0.470 82 E N 1.676 121.848 120.200 -0.047 0.000 2.283 82 E HA 0.437 4.765 4.350 -0.037 0.000 0.271 82 E C -0.918 175.623 176.600 -0.098 0.000 1.031 82 E CA -0.111 56.200 56.400 -0.148 0.000 0.868 82 E CB 0.830 30.275 29.700 -0.424 0.000 1.094 82 E HN 0.261 nan 8.360 nan 0.000 0.401 83 K N 2.099 122.444 120.400 -0.092 0.000 2.604 83 K HA 0.454 4.752 4.320 -0.037 0.000 0.247 83 K C -0.640 175.933 176.600 -0.044 0.000 0.956 83 K CA -0.214 56.046 56.287 -0.044 0.000 0.896 83 K CB 1.016 33.506 32.500 -0.017 0.000 1.131 83 K HN 0.235 nan 8.250 nan 0.000 0.440 84 L N 0.776 121.976 121.223 -0.038 0.000 2.341 84 L HA 0.628 4.946 4.340 -0.037 0.000 0.267 84 L C -0.211 176.684 176.870 0.042 0.000 1.009 84 L CA -0.989 53.847 54.840 -0.007 0.000 0.819 84 L CB 2.090 44.129 42.059 -0.034 0.000 1.323 84 L HN 0.474 nan 8.230 nan 0.000 0.425 85 S N 0.146 115.887 115.700 0.068 0.000 2.549 85 S HA 0.930 5.378 4.470 -0.037 0.000 0.280 85 S C -0.827 173.835 174.600 0.105 0.000 1.109 85 S CA -0.232 58.025 58.200 0.094 0.000 0.905 85 S CB 2.025 65.290 63.200 0.109 0.000 1.081 85 S HN 0.921 nan 8.310 nan 0.000 0.477 86 G N 0.924 109.781 108.800 0.095 0.000 2.720 86 G HA2 0.575 4.513 3.960 -0.037 0.000 0.295 86 G HA3 0.575 4.513 3.960 -0.037 0.000 0.295 86 G C -1.602 173.371 174.900 0.122 0.000 1.437 86 G CA -0.443 44.762 45.100 0.175 0.000 0.886 86 G HN 0.833 nan 8.290 nan 0.000 0.509 87 S N -0.143 115.691 115.700 0.223 0.000 2.659 87 S HA 0.885 5.333 4.470 -0.037 0.000 0.312 87 S C 0.381 175.100 174.600 0.198 0.000 1.114 87 S CA 0.686 58.975 58.200 0.149 0.000 1.063 87 S CB 0.767 64.051 63.200 0.141 0.000 0.996 87 S HN 2.270 nan 8.310 nan 0.000 0.478 88 G N 3.636 112.455 108.800 0.032 0.000 2.398 88 G HA2 0.151 4.089 3.960 -0.037 0.000 0.251 88 G HA3 0.151 4.089 3.960 -0.037 0.000 0.251 88 G C -1.527 173.297 174.900 -0.126 0.000 1.277 88 G CA -0.588 44.501 45.100 -0.018 0.000 0.927 88 G HN 0.708 nan 8.290 nan 0.000 0.477 89 D N -0.107 120.190 120.400 -0.172 0.000 2.390 89 D HA 0.348 4.967 4.640 -0.037 0.000 0.249 89 D C 1.752 177.934 176.300 -0.198 0.000 1.144 89 D CA -0.368 53.535 54.000 -0.161 0.000 0.880 89 D CB 1.115 41.837 40.800 -0.130 0.000 1.182 89 D HN 0.379 nan 8.370 nan 0.000 0.451 90 L N 4.623 125.752 121.223 -0.156 0.000 1.978 90 L HA -0.045 4.273 4.340 -0.037 0.000 0.218 90 L C 2.195 178.976 176.870 -0.149 0.000 1.075 90 L CA 2.633 57.384 54.840 -0.149 0.000 0.767 90 L CB -1.074 40.914 42.059 -0.118 0.000 0.890 90 L HN 0.738 nan 8.230 nan 0.000 0.434 91 G N -1.832 106.891 108.800 -0.128 0.000 2.422 91 G HA2 -0.336 3.602 3.960 -0.037 0.000 0.218 91 G HA3 -0.336 3.602 3.960 -0.037 0.000 0.218 91 G C 1.454 176.274 174.900 -0.133 0.000 1.146 91 G CA 0.793 45.825 45.100 -0.113 0.000 0.769 91 G HN 0.599 nan 8.290 nan 0.000 0.547 92 Q N 0.111 119.807 119.800 -0.174 0.000 2.030 92 Q HA -0.122 4.197 4.340 -0.037 0.000 0.204 92 Q C 2.624 178.433 176.000 -0.317 0.000 0.986 92 Q CA 2.148 57.815 55.803 -0.227 0.000 0.843 92 Q CB -0.271 28.297 28.738 -0.284 0.000 0.904 92 Q HN 0.305 nan 8.270 nan 0.000 0.420 93 V N 1.303 120.964 119.914 -0.422 0.000 2.358 93 V HA -0.262 3.836 4.120 -0.037 0.000 0.246 93 V C 2.452 178.460 176.094 -0.144 0.000 1.047 93 V CA 1.543 63.614 62.300 -0.383 0.000 1.035 93 V CB -0.561 31.061 31.823 -0.336 0.000 0.658 93 V HN 0.383 nan 8.190 nan 0.000 0.452 94 L N -0.104 121.041 121.223 -0.129 0.000 2.093 94 L HA -0.142 4.176 4.340 -0.037 0.000 0.208 94 L C 2.730 179.568 176.870 -0.055 0.000 1.085 94 L CA 1.723 56.514 54.840 -0.081 0.000 0.755 94 L CB -0.685 41.320 42.059 -0.091 0.000 0.904 94 L HN 0.391 nan 8.230 nan 0.000 0.435 95 S N -0.179 115.482 115.700 -0.065 0.000 2.370 95 S HA -0.254 4.194 4.470 -0.037 0.000 0.226 95 S C 1.790 176.384 174.600 -0.010 0.000 1.033 95 S CA 1.848 60.023 58.200 -0.041 0.000 1.011 95 S CB -0.229 62.943 63.200 -0.047 0.000 0.852 95 S HN 0.455 nan 8.310 nan 0.000 0.457 96 D N 0.907 121.310 120.400 0.005 0.000 2.097 96 D HA -0.028 4.590 4.640 -0.037 0.000 0.195 96 D C 2.114 178.461 176.300 0.079 0.000 0.989 96 D CA 1.555 55.590 54.000 0.059 0.000 0.827 96 D CB -0.636 40.245 40.800 0.134 0.000 0.966 96 D HN 0.435 nan 8.370 nan 0.000 0.456 97 A N 0.453 123.333 122.820 0.101 0.000 1.877 97 A HA -0.130 4.168 4.320 -0.037 0.000 0.216 97 A C 2.625 180.305 177.584 0.160 0.000 1.186 97 A CA 1.347 53.497 52.037 0.189 0.000 0.620 97 A CB -0.873 18.199 19.000 0.119 0.000 0.822 97 A HN 0.372 nan 8.150 nan 0.000 0.443 98 I N -0.511 120.086 120.570 0.045 0.000 2.208 98 I HA -0.252 3.897 4.170 -0.037 0.000 0.245 98 I C 2.692 178.817 176.117 0.014 0.000 1.097 98 I CA 1.733 63.032 61.300 -0.001 0.000 1.363 98 I CB -0.217 37.763 38.000 -0.034 0.000 1.051 98 I HN 0.434 nan 8.210 nan 0.000 0.413 99 E N 0.915 121.121 120.200 0.009 0.000 2.046 99 E HA -0.228 4.100 4.350 -0.037 0.000 0.190 99 E C 2.098 178.672 176.600 -0.043 0.000 0.982 99 E CA 1.490 57.885 56.400 -0.009 0.000 0.800 99 E CB -0.069 29.625 29.700 -0.009 0.000 0.756 99 E HN 0.545 nan 8.360 nan 0.000 0.449 100 Q N -1.051 118.698 119.800 -0.086 0.000 2.119 100 Q HA -0.142 4.176 4.340 -0.037 0.000 0.201 100 Q C 1.077 176.806 176.000 -0.451 0.000 0.972 100 Q CA 1.334 56.957 55.803 -0.300 0.000 0.847 100 Q CB -0.019 28.451 28.738 -0.447 0.000 0.903 100 Q HN 0.389 nan 8.270 nan 0.000 0.433 101 Y N 0.113 120.434 120.300 0.035 0.000 2.607 101 Y HA 0.099 4.626 4.550 -0.038 0.000 0.266 101 Y C -0.500 175.475 175.900 0.125 0.000 1.178 101 Y CA -0.463 57.691 58.100 0.090 0.000 1.226 101 Y CB 0.601 39.136 38.460 0.124 0.000 1.144 101 Y HN 0.018 nan 8.280 nan 0.000 0.528 102 D N 0.102 120.584 120.400 0.135 0.000 2.689 102 D HA -0.153 4.465 4.640 -0.037 0.000 0.237 102 D C -0.491 175.882 176.300 0.121 0.000 1.148 102 D CA 0.409 54.483 54.000 0.124 0.000 0.656 102 D CB -1.263 39.626 40.800 0.148 0.000 1.050 102 D HN 0.059 nan 8.370 nan 0.000 0.426 103 V N 1.405 121.307 119.914 -0.020 0.000 2.583 103 V HA 0.137 4.235 4.120 -0.037 0.000 0.287 103 V C 1.363 177.429 176.094 -0.048 0.000 1.051 103 V CA 0.342 62.545 62.300 -0.161 0.000 1.010 103 V CB 1.726 33.380 31.823 -0.283 0.000 0.988 103 V HN 0.197 nan 8.190 nan 0.000 0.478 104 D N 2.584 122.973 120.400 -0.018 0.000 2.469 104 D HA 0.203 4.821 4.640 -0.037 0.000 0.213 104 D C -0.213 176.036 176.300 -0.085 0.000 1.135 104 D CA -0.108 53.914 54.000 0.036 0.000 0.834 104 D CB 0.608 41.513 40.800 0.175 0.000 1.009 104 D HN 0.286 nan 8.370 nan 0.000 0.507 105 L N 0.815 121.867 121.223 -0.286 0.000 2.470 105 L HA 0.534 4.852 4.340 -0.037 0.000 0.268 105 L C -2.032 174.645 176.870 -0.322 0.000 0.964 105 L CA -1.130 53.406 54.840 -0.507 0.000 0.839 105 L CB 2.070 43.469 42.059 -1.100 0.000 1.276 105 L HN 0.016 nan 8.230 nan 0.000 0.403 106 L N 6.102 127.181 121.223 -0.241 0.000 2.307 106 L HA 0.790 5.108 4.340 -0.037 0.000 0.284 106 L C -1.261 175.508 176.870 -0.169 0.000 1.023 106 L CA -0.241 54.492 54.840 -0.179 0.000 0.810 106 L CB 1.801 43.781 42.059 -0.131 0.000 1.231 106 L HN 0.409 nan 8.230 nan 0.000 0.423 107 V N 4.071 123.895 119.914 -0.150 0.000 2.448 107 V HA 0.726 4.824 4.120 -0.037 0.000 0.295 107 V C 0.075 176.109 176.094 -0.099 0.000 1.025 107 V CA -0.140 62.084 62.300 -0.127 0.000 0.859 107 V CB 1.671 33.415 31.823 -0.131 0.000 0.988 107 V HN 0.946 nan 8.190 nan 0.000 0.431 108 T N 1.405 115.908 114.554 -0.084 0.000 2.901 108 T HA 0.896 5.224 4.350 -0.037 0.000 0.293 108 T C -0.127 174.533 174.700 -0.067 0.000 1.084 108 T CA -0.452 61.607 62.100 -0.069 0.000 1.008 108 T CB 2.187 71.019 68.868 -0.060 0.000 1.170 108 T HN 0.944 nan 8.240 nan 0.000 0.509 109 G N 0.259 109.014 108.800 -0.075 0.000 2.569 109 G HA2 0.755 4.693 3.960 -0.037 0.000 0.300 109 G HA3 0.755 4.693 3.960 -0.037 0.000 0.300 109 G C -1.378 173.457 174.900 -0.109 0.000 1.269 109 G CA -0.992 44.021 45.100 -0.145 0.000 0.959 109 G HN 1.272 nan 8.290 nan 0.000 0.478 110 H N -2.818 116.118 119.070 -0.223 0.000 3.008 110 H HA 0.584 5.126 4.556 -0.023 0.000 0.354 110 H C -1.190 173.956 175.328 -0.304 0.000 1.252 110 H CA -0.956 54.978 56.048 -0.190 0.000 1.117 110 H CB 1.444 31.140 29.762 -0.111 0.000 1.857 110 H HN 0.415 nan 8.280 nan 0.000 0.547 111 H N 0.667 119.789 119.070 0.087 0.000 2.591 111 H HA 0.203 4.737 4.556 -0.036 0.000 0.302 111 H C -0.397 175.004 175.328 0.123 0.000 1.163 111 H CA -0.216 55.853 56.048 0.035 0.000 1.049 111 H CB -0.101 29.680 29.762 0.031 0.000 1.543 111 H HN 0.596 nan 8.280 nan 0.000 0.523 112 Q N 0.707 120.722 119.800 0.359 0.000 2.460 112 Q HA -0.187 4.131 4.340 -0.037 0.000 0.311 112 Q C -0.861 175.275 176.000 0.227 0.000 1.396 112 Q CA 0.427 56.422 55.803 0.320 0.000 0.838 112 Q CB -1.029 27.816 28.738 0.178 0.000 1.140 112 Q HN 0.661 nan 8.270 nan 0.000 0.415 113 D N 0.028 120.547 120.400 0.198 0.000 2.411 113 D HA 0.175 4.793 4.640 -0.037 0.000 0.251 113 D C 0.447 176.846 176.300 0.166 0.000 1.201 113 D CA -0.555 53.540 54.000 0.159 0.000 0.996 113 D CB 0.301 41.172 40.800 0.118 0.000 1.101 113 D HN 0.090 nan 8.370 nan 0.000 0.504 114 F N 1.950 121.934 119.950 0.056 0.000 2.623 114 F HA -0.157 4.365 4.527 -0.009 0.000 0.386 114 F C 1.330 177.188 175.800 0.096 0.000 1.068 114 F CA -0.494 57.557 58.000 0.087 0.000 1.265 114 F CB 0.290 39.331 39.000 0.069 0.000 1.026 114 F HN 0.456 nan 8.300 nan 0.000 0.568 115 W N 4.315 125.290 121.300 -0.541 0.000 2.280 115 W HA -0.340 4.289 4.660 -0.051 0.000 0.332 115 W C 1.841 177.954 176.519 -0.676 0.000 1.300 115 W CA 2.796 59.806 57.345 -0.558 0.000 1.274 115 W CB -0.899 28.308 29.460 -0.422 0.000 1.141 115 W HN 0.561 nan 8.180 nan 0.000 0.474 116 S N 0.155 115.366 115.700 -0.815 0.000 2.399 116 S HA -0.216 4.232 4.470 -0.037 0.000 0.231 116 S C 1.776 176.188 174.600 -0.313 0.000 1.022 116 S CA 1.759 59.697 58.200 -0.437 0.000 0.983 116 S CB -0.406 62.604 63.200 -0.316 0.000 0.803 116 S HN 0.342 nan 8.310 nan 0.000 0.480 117 K N 1.369 121.592 120.400 -0.294 0.000 2.025 117 K HA 0.011 4.310 4.320 -0.037 0.000 0.207 117 K C 2.163 178.656 176.600 -0.179 0.000 1.049 117 K CA 0.956 57.187 56.287 -0.094 0.000 0.933 117 K CB -0.301 32.233 32.500 0.057 0.000 0.714 117 K HN 0.317 nan 8.250 nan 0.000 0.438 118 L N 0.550 121.600 121.223 -0.288 0.000 1.994 118 L HA -0.208 4.110 4.340 -0.037 0.000 0.208 118 L C 2.289 178.927 176.870 -0.387 0.000 1.071 118 L CA 1.306 55.922 54.840 -0.372 0.000 0.745 118 L CB -0.207 41.508 42.059 -0.573 0.000 0.892 118 L HN 0.324 nan 8.230 nan 0.000 0.431 119 M N -0.792 118.522 119.600 -0.477 0.000 2.159 119 M HA -0.188 4.270 4.480 -0.037 0.000 0.263 119 M C 2.582 178.751 176.300 -0.219 0.000 1.063 119 M CA 1.814 56.885 55.300 -0.382 0.000 1.110 119 M CB -1.620 30.738 32.600 -0.404 0.000 1.374 119 M HN 0.394 nan 8.290 nan 0.000 0.411 120 S N 0.271 115.866 115.700 -0.176 0.000 2.356 120 S HA -0.108 4.340 4.470 -0.037 0.000 0.223 120 S C 2.118 176.654 174.600 -0.107 0.000 1.032 120 S CA 1.873 60.007 58.200 -0.109 0.000 1.005 120 S CB -0.061 63.095 63.200 -0.074 0.000 0.867 120 S HN 0.497 nan 8.310 nan 0.000 0.449 121 S N 0.772 116.399 115.700 -0.121 0.000 2.368 121 S HA -0.085 4.363 4.470 -0.037 0.000 0.225 121 S C 2.017 176.548 174.600 -0.115 0.000 1.030 121 S CA 1.725 59.861 58.200 -0.106 0.000 0.999 121 S CB -0.976 62.163 63.200 -0.102 0.000 0.844 121 S HN 0.685 nan 8.310 nan 0.000 0.459 122 T N 1.815 116.281 114.554 -0.147 0.000 2.708 122 T HA -0.110 4.218 4.350 -0.037 0.000 0.266 122 T C 1.892 176.525 174.700 -0.111 0.000 1.037 122 T CA 1.133 63.149 62.100 -0.140 0.000 1.146 122 T CB -0.209 68.546 68.868 -0.188 0.000 0.865 122 T HN 0.309 nan 8.240 nan 0.000 0.435 123 R N 0.596 121.032 120.500 -0.107 0.000 2.096 123 R HA -0.104 4.214 4.340 -0.037 0.000 0.235 123 R C 2.469 178.728 176.300 -0.068 0.000 1.127 123 R CA 1.104 57.156 56.100 -0.080 0.000 0.968 123 R CB -0.110 30.149 30.300 -0.069 0.000 0.861 123 R HN 0.350 nan 8.270 nan 0.000 0.440 124 Q N -0.015 119.741 119.800 -0.072 0.000 2.096 124 Q HA -0.129 4.189 4.340 -0.037 0.000 0.204 124 Q C 2.211 178.170 176.000 -0.068 0.000 0.982 124 Q CA 1.506 57.270 55.803 -0.065 0.000 0.850 124 Q CB -0.278 28.418 28.738 -0.069 0.000 0.901 124 Q HN 0.256 nan 8.270 nan 0.000 0.422 125 V N 1.265 121.134 119.914 -0.076 0.000 2.323 125 V HA -0.222 3.876 4.120 -0.037 0.000 0.244 125 V C 2.420 178.474 176.094 -0.067 0.000 1.041 125 V CA 1.673 63.928 62.300 -0.076 0.000 1.025 125 V CB -0.652 31.121 31.823 -0.083 0.000 0.656 125 V HN 0.361 nan 8.190 nan 0.000 0.451 126 M N 0.788 120.349 119.600 -0.066 0.000 2.106 126 M HA -0.240 4.218 4.480 -0.037 0.000 0.259 126 M C 1.766 178.039 176.300 -0.045 0.000 1.068 126 M CA 2.052 57.319 55.300 -0.055 0.000 1.100 126 M CB -0.391 32.175 32.600 -0.056 0.000 1.351 126 M HN 0.349 nan 8.290 nan 0.000 0.404 127 N N 0.147 118.821 118.700 -0.044 0.000 2.571 127 N HA -0.052 4.666 4.740 -0.037 0.000 0.189 127 N C 1.363 176.853 175.510 -0.033 0.000 1.154 127 N CA 1.592 54.621 53.050 -0.035 0.000 0.907 127 N CB -0.274 38.194 38.487 -0.032 0.000 0.977 127 N HN 0.624 nan 8.380 nan 0.000 0.449 128 T N -2.648 111.882 114.554 -0.040 0.000 3.023 128 T HA 0.252 4.580 4.350 -0.037 0.000 0.253 128 T C 0.928 175.607 174.700 -0.036 0.000 1.038 128 T CA -0.387 61.689 62.100 -0.039 0.000 0.962 128 T CB -0.046 68.791 68.868 -0.052 0.000 1.018 128 T HN 0.169 nan 8.240 nan 0.000 0.521 129 I N -3.356 117.192 120.570 -0.036 0.000 3.067 129 I HA 0.914 5.062 4.170 -0.037 0.000 0.312 129 I C 0.256 176.359 176.117 -0.023 0.000 1.073 129 I CA -1.564 59.717 61.300 -0.032 0.000 1.016 129 I CB 2.044 40.019 38.000 -0.042 0.000 1.227 129 I HN -0.177 nan 8.210 nan 0.000 0.456 130 K N 3.477 123.867 120.400 -0.017 0.000 2.592 130 K HA 0.540 4.838 4.320 -0.037 0.000 0.203 130 K C -0.316 176.283 176.600 -0.002 0.000 1.070 130 K CA 0.194 56.476 56.287 -0.008 0.000 1.062 130 K CB -0.300 32.198 32.500 -0.003 0.000 0.814 130 K HN 0.715 nan 8.250 nan 0.000 0.502 131 I N -4.080 116.485 120.570 -0.009 0.000 3.108 131 I HA 0.635 4.783 4.170 -0.037 0.000 0.312 131 I C -1.357 174.755 176.117 -0.008 0.000 1.095 131 I CA -1.167 60.133 61.300 0.001 0.000 1.000 131 I CB 1.822 39.814 38.000 -0.013 0.000 1.229 131 I HN -0.194 nan 8.210 nan 0.000 0.454 132 D N 2.899 123.308 120.400 0.016 0.000 2.443 132 D HA 0.298 4.916 4.640 -0.037 0.000 0.239 132 D C -0.576 175.683 176.300 -0.067 0.000 1.136 132 D CA 0.687 54.691 54.000 0.007 0.000 0.879 132 D CB 1.008 41.863 40.800 0.091 0.000 1.195 132 D HN 0.610 nan 8.370 nan 0.000 0.443 133 M N 2.944 122.507 119.600 -0.062 0.000 2.213 133 M HA 0.314 4.772 4.480 -0.037 0.000 0.286 133 M C -2.005 174.249 176.300 -0.078 0.000 1.008 133 M CA -0.992 54.255 55.300 -0.088 0.000 0.937 133 M CB 1.456 34.010 32.600 -0.077 0.000 1.600 133 M HN 0.188 nan 8.290 nan 0.000 0.450 134 L N 6.332 127.498 121.223 -0.096 0.000 2.272 134 L HA 0.627 4.945 4.340 -0.037 0.000 0.289 134 L C -1.477 175.354 176.870 -0.066 0.000 1.032 134 L CA -0.302 54.494 54.840 -0.073 0.000 0.810 134 L CB 1.665 43.674 42.059 -0.084 0.000 1.205 134 L HN 0.564 nan 8.230 nan 0.000 0.422 135 V N 6.229 126.117 119.914 -0.044 0.000 2.347 135 V HA 0.483 4.581 4.120 -0.037 0.000 0.280 135 V C -0.284 175.821 176.094 0.019 0.000 1.021 135 V CA -0.607 61.686 62.300 -0.011 0.000 0.847 135 V CB 1.556 33.359 31.823 -0.034 0.000 0.990 135 V HN 0.518 nan 8.190 nan 0.000 0.444 136 V N 7.905 127.806 119.914 -0.022 0.000 2.495 136 V HA 0.480 4.578 4.120 -0.037 0.000 0.298 136 V C -2.213 173.656 176.094 -0.374 0.000 1.031 136 V CA -1.888 60.340 62.300 -0.120 0.000 0.871 136 V CB 2.362 34.109 31.823 -0.127 0.000 0.988 136 V HN 0.714 nan 8.190 nan 0.000 0.432 137 P HA 0.404 nan 4.420 nan 0.000 0.284 137 P C -1.282 175.764 177.300 -0.423 0.000 1.253 137 P CA -0.276 62.407 63.100 -0.696 0.000 0.800 137 P CB 1.321 32.860 31.700 -0.268 0.000 0.961 138 L N 2.136 123.085 121.223 -0.456 0.000 2.356 138 L HA 0.770 5.088 4.340 -0.037 0.000 0.277 138 L C 0.927 177.708 176.870 -0.148 0.000 0.996 138 L CA -0.687 53.978 54.840 -0.292 0.000 0.822 138 L CB 1.678 43.485 42.059 -0.420 0.000 1.256 138 L HN 0.412 nan 8.230 nan 0.000 0.413 139 R N 1.083 121.545 120.500 -0.063 0.000 2.873 139 R HA 0.797 5.115 4.340 -0.037 0.000 0.264 139 R C 0.161 176.477 176.300 0.027 0.000 1.026 139 R CA 0.272 56.373 56.100 0.002 0.000 1.002 139 R CB 0.227 30.526 30.300 -0.001 0.000 1.174 139 R HN 0.907 nan 8.270 nan 0.000 0.488 140 D N 0.000 120.424 120.400 0.040 0.000 6.856 140 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 140 D CA 0.000 54.020 54.000 0.034 0.000 0.868 140 D CB 0.000 40.812 40.800 0.020 0.000 0.688 140 D HN 0.000 nan 8.370 nan 0.000 0.683