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 1vsp_1_A DATA FIRST_RESID 6 DATA SEQUENCE KRYRALLEKV DPNKIYTIDE AAHLVKELAT AKFDETVEVH AKLGIDPRRS DATA SEQUENCE DQNVRGTVSX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIEFR NDKTGAIHAP VGKASFPPEK LADNIRAFIR ALEAHKPEGA DATA SEQUENCE KGTFLRSVYV TTTMGPSVRI NPHS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.560 176.600 -0.067 0.000 0.988 6 K CA 0.000 56.287 56.287 0.000 0.000 0.838 6 K CB 0.000 32.518 32.500 0.031 0.000 1.064 7 R N 2.522 122.930 120.500 -0.153 0.000 2.490 7 R HA 0.162 4.502 4.340 0.000 0.000 0.410 7 R C -1.242 174.959 176.300 -0.165 0.000 0.876 7 R CA -0.537 55.424 56.100 -0.232 0.000 1.061 7 R CB 0.183 30.264 30.300 -0.365 0.000 1.553 7 R HN 0.440 nan 8.270 nan 0.000 0.593 8 Y N -1.161 119.141 120.300 0.004 0.000 2.637 8 Y HA 0.315 4.865 4.550 -0.000 0.000 0.278 8 Y C 0.437 176.342 175.900 0.007 0.000 1.032 8 Y CA -2.006 56.097 58.100 0.006 0.000 1.492 8 Y CB -1.369 37.094 38.460 0.005 0.000 1.169 8 Y HN -0.043 nan 8.280 nan 0.000 0.476 9 R N 1.977 122.585 120.500 0.180 0.000 2.103 9 R HA -0.130 4.210 4.340 0.000 0.000 0.234 9 R C 1.743 178.055 176.300 0.021 0.000 1.132 9 R CA 2.508 58.656 56.100 0.080 0.000 0.925 9 R CB -0.628 29.707 30.300 0.059 0.000 0.842 9 R HN 0.730 nan 8.270 nan 0.000 0.430 10 A N 0.854 123.692 122.820 0.030 0.000 1.897 10 A HA -0.059 4.261 4.320 0.000 0.000 0.215 10 A C 2.393 179.967 177.584 -0.016 0.000 1.181 10 A CA 1.107 53.148 52.037 0.006 0.000 0.620 10 A CB -0.522 18.489 19.000 0.020 0.000 0.821 10 A HN 0.329 nan 8.150 nan 0.000 0.443 11 L N -0.582 120.642 121.223 0.002 0.000 2.283 11 L HA -0.247 4.093 4.340 0.000 0.000 0.217 11 L C 2.194 178.981 176.870 -0.138 0.000 1.104 11 L CA 1.027 55.852 54.840 -0.025 0.000 0.772 11 L CB -0.842 41.252 42.059 0.058 0.000 0.899 11 L HN 0.269 nan 8.230 nan 0.000 0.439 12 L N -0.731 120.366 121.223 -0.209 0.000 1.993 12 L HA -0.097 4.243 4.340 0.000 0.000 0.206 12 L C 1.654 178.455 176.870 -0.116 0.000 1.074 12 L CA 1.430 56.127 54.840 -0.238 0.000 0.746 12 L CB -0.824 41.085 42.059 -0.251 0.000 0.896 12 L HN 0.278 nan 8.230 nan 0.000 0.435 13 E N -0.529 119.625 120.200 -0.076 0.000 2.320 13 E HA 0.005 4.355 4.350 0.000 0.000 0.234 13 E C 0.922 177.503 176.600 -0.031 0.000 1.290 13 E CA 0.014 56.386 56.400 -0.046 0.000 1.545 13 E CB 0.186 29.865 29.700 -0.035 0.000 1.379 13 E HN 0.286 nan 8.360 nan 0.000 0.437 14 K N -0.054 120.331 120.400 -0.025 0.000 2.620 14 K HA -0.013 4.307 4.320 0.000 0.000 0.208 14 K C 1.206 177.819 176.600 0.022 0.000 1.582 14 K CA 0.371 56.654 56.287 -0.007 0.000 1.083 14 K CB 0.993 33.494 32.500 0.003 0.000 1.420 14 K HN 0.147 nan 8.250 nan 0.000 0.582 15 V N -0.845 119.091 119.914 0.037 0.000 3.542 15 V HA 0.227 4.347 4.120 0.000 0.000 0.296 15 V C -0.144 176.019 176.094 0.114 0.000 1.364 15 V CA -0.163 62.214 62.300 0.129 0.000 1.118 15 V CB -0.537 31.326 31.823 0.067 0.000 0.972 15 V HN 0.183 nan 8.190 nan 0.000 0.430 16 D N 2.026 122.442 120.400 0.027 0.000 2.635 16 D HA -0.144 4.496 4.640 0.000 0.000 0.072 16 D C -1.219 175.092 176.300 0.019 0.000 0.875 16 D CA 0.987 54.988 54.000 0.002 0.000 0.320 16 D CB 0.540 41.327 40.800 -0.022 0.000 0.805 16 D HN 0.237 nan 8.370 nan 0.000 0.306 17 P HA -0.225 nan 4.420 nan 0.000 0.217 17 P C 0.192 177.503 177.300 0.018 0.000 1.158 17 P CA 1.577 64.683 63.100 0.009 0.000 0.887 17 P CB 0.056 31.762 31.700 0.010 0.000 0.792 18 N N -1.018 117.687 118.700 0.008 0.000 2.254 18 N HA 0.117 4.857 4.740 0.000 0.000 0.272 18 N C -0.500 175.012 175.510 0.004 0.000 1.295 18 N CA -0.268 52.782 53.050 -0.000 0.000 0.934 18 N CB -0.097 38.376 38.487 -0.024 0.000 1.033 18 N HN -0.219 nan 8.380 nan 0.000 0.467 19 K N -0.138 120.218 120.400 -0.074 0.000 6.900 19 K HA -0.103 4.217 4.320 0.000 0.000 0.714 19 K C -1.730 174.826 176.600 -0.073 0.000 2.527 19 K CA 0.382 56.527 56.287 -0.236 0.000 1.868 19 K CB -0.586 31.566 32.500 -0.579 0.000 2.325 19 K HN 0.327 nan 8.250 nan 0.000 0.231 20 I N 5.227 125.738 120.570 -0.098 0.000 2.354 20 I HA 0.265 4.435 4.170 0.000 0.000 0.286 20 I C -0.483 175.697 176.117 0.105 0.000 1.007 20 I CA -0.696 60.663 61.300 0.099 0.000 1.167 20 I CB 0.575 38.590 38.000 0.026 0.000 1.320 20 I HN 0.397 nan 8.210 nan 0.000 0.458 21 Y N 3.651 123.911 120.300 -0.067 0.000 2.331 21 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 21 Y C 0.931 176.797 175.900 -0.057 0.000 0.976 21 Y CA -1.297 56.768 58.100 -0.058 0.000 1.137 21 Y CB 1.278 39.705 38.460 -0.055 0.000 1.172 21 Y HN 0.412 nan 8.280 nan 0.000 0.478 22 T N 3.045 117.656 114.554 0.096 0.000 2.888 22 T HA 0.100 4.450 4.350 0.000 0.000 0.301 22 T C 1.313 176.028 174.700 0.025 0.000 1.001 22 T CA -0.279 61.840 62.100 0.033 0.000 1.147 22 T CB 0.142 69.013 68.868 0.005 0.000 0.931 22 T HN 0.686 nan 8.240 nan 0.000 0.541 23 I N 3.147 123.720 120.570 0.005 0.000 2.178 23 I HA -0.358 3.812 4.170 0.000 0.000 0.243 23 I C 2.295 178.425 176.117 0.023 0.000 1.019 23 I CA 1.997 63.301 61.300 0.006 0.000 1.294 23 I CB -0.550 37.454 38.000 0.007 0.000 0.996 23 I HN 0.691 nan 8.210 nan 0.000 0.415 24 D N 0.707 121.104 120.400 -0.005 0.000 2.149 24 D HA -0.244 4.396 4.640 0.000 0.000 0.194 24 D C 2.020 178.218 176.300 -0.169 0.000 1.001 24 D CA 2.158 56.113 54.000 -0.075 0.000 0.849 24 D CB -0.370 40.356 40.800 -0.123 0.000 0.939 24 D HN 0.743 nan 8.370 nan 0.000 0.449 25 E N 0.427 120.580 120.200 -0.078 0.000 2.318 25 E HA 0.143 4.493 4.350 0.000 0.000 0.193 25 E C 1.854 178.509 176.600 0.091 0.000 0.998 25 E CA 0.537 56.920 56.400 -0.028 0.000 0.859 25 E CB 0.150 29.849 29.700 -0.001 0.000 0.812 25 E HN 0.155 nan 8.360 nan 0.000 0.492 26 A N 1.870 124.742 122.820 0.086 0.000 1.887 26 A HA 0.318 4.638 4.320 0.000 0.000 0.212 26 A C 2.499 180.117 177.584 0.058 0.000 1.198 26 A CA 1.033 53.097 52.037 0.045 0.000 0.628 26 A CB -0.646 18.297 19.000 -0.095 0.000 0.847 26 A HN 0.332 nan 8.150 nan 0.000 0.449 27 A N -0.293 122.578 122.820 0.084 0.000 1.892 27 A HA -0.258 4.062 4.320 0.000 0.000 0.218 27 A C 1.960 179.639 177.584 0.157 0.000 1.188 27 A CA 2.254 54.358 52.037 0.111 0.000 0.631 27 A CB -1.081 18.005 19.000 0.143 0.000 0.822 27 A HN 0.619 nan 8.150 nan 0.000 0.447 28 H N -1.294 117.794 119.070 0.031 0.000 2.422 28 H HA -0.090 4.466 4.556 0.000 0.000 0.298 28 H C 1.706 177.055 175.328 0.037 0.000 1.098 28 H CA 1.470 57.539 56.048 0.035 0.000 1.315 28 H CB -0.260 29.523 29.762 0.035 0.000 1.382 28 H HN 0.402 nan 8.280 nan 0.000 0.523 29 L N -0.059 121.257 121.223 0.155 0.000 2.465 29 L HA -0.025 4.315 4.340 0.000 0.000 0.224 29 L C 1.990 178.898 176.870 0.064 0.000 1.145 29 L CA 0.746 55.646 54.840 0.099 0.000 0.834 29 L CB -0.372 41.742 42.059 0.092 0.000 0.944 29 L HN 0.113 nan 8.230 nan 0.000 0.451 30 V N -0.582 119.365 119.914 0.055 0.000 2.970 30 V HA -0.171 3.949 4.120 0.000 0.000 0.260 30 V C 2.346 178.465 176.094 0.042 0.000 1.100 30 V CA 1.035 63.358 62.300 0.039 0.000 1.122 30 V CB -0.586 31.256 31.823 0.032 0.000 0.721 30 V HN 0.467 nan 8.190 nan 0.000 0.483 31 K N 1.042 121.465 120.400 0.037 0.000 2.103 31 K HA -0.214 4.106 4.320 0.000 0.000 0.207 31 K C 1.856 178.481 176.600 0.042 0.000 1.048 31 K CA 2.098 58.404 56.287 0.031 0.000 0.930 31 K CB -0.130 32.378 32.500 0.014 0.000 0.716 31 K HN 0.845 nan 8.250 nan 0.000 0.444 32 E N -0.005 120.222 120.200 0.046 0.000 2.465 32 E HA 0.087 4.437 4.350 0.000 0.000 0.209 32 E C 1.882 178.513 176.600 0.050 0.000 0.951 32 E CA -0.010 56.418 56.400 0.048 0.000 0.997 32 E CB -0.383 29.345 29.700 0.047 0.000 1.025 32 E HN 0.018 nan 8.360 nan 0.000 0.500 33 L N 1.287 122.538 121.223 0.047 0.000 2.081 33 L HA -0.069 4.271 4.340 0.000 0.000 0.212 33 L C 1.209 178.105 176.870 0.043 0.000 1.080 33 L CA 0.619 55.485 54.840 0.043 0.000 0.754 33 L CB -0.638 41.438 42.059 0.028 0.000 0.893 33 L HN 0.252 nan 8.230 nan 0.000 0.433 34 A N 0.474 123.320 122.820 0.043 0.000 2.558 34 A HA 0.167 4.487 4.320 0.000 0.000 0.262 34 A C 0.161 177.771 177.584 0.043 0.000 1.049 34 A CA 0.907 52.971 52.037 0.045 0.000 0.804 34 A CB -0.403 18.637 19.000 0.066 0.000 0.957 34 A HN 0.311 nan 8.150 nan 0.000 0.520 35 T N 1.320 115.889 114.554 0.026 0.000 2.883 35 T HA 0.755 5.105 4.350 0.000 0.000 0.301 35 T C -0.107 174.571 174.700 -0.038 0.000 1.158 35 T CA 0.614 62.724 62.100 0.016 0.000 1.007 35 T CB 1.591 70.494 68.868 0.058 0.000 1.186 35 T HN 2.443 nan 8.240 nan 0.000 0.499 36 A N 1.871 124.650 122.820 -0.069 0.000 2.439 36 A HA 0.227 4.547 4.320 0.000 0.000 0.686 36 A C 0.668 178.177 177.584 -0.126 0.000 0.142 36 A CA 1.185 53.150 52.037 -0.120 0.000 0.040 36 A CB -1.379 17.519 19.000 -0.169 0.000 3.973 36 A HN 1.674 nan 8.150 nan 0.000 0.548 37 K N -0.266 120.055 120.400 -0.132 0.000 1.779 37 K HA -0.275 4.045 4.320 0.000 0.000 0.128 37 K C 0.611 177.172 176.600 -0.065 0.000 1.288 37 K CA 4.576 60.763 56.287 -0.165 0.000 0.398 37 K CB -1.745 30.544 32.500 -0.352 0.000 0.609 37 K HN 2.005 nan 8.250 nan 0.000 0.874 38 F N -1.491 118.450 119.950 -0.014 0.000 2.602 38 F HA 0.540 5.067 4.527 0.000 0.000 0.284 38 F C 0.802 176.601 175.800 -0.002 0.000 1.111 38 F CA 0.539 58.536 58.000 -0.006 0.000 1.405 38 F CB 0.303 39.303 39.000 -0.001 0.000 1.121 38 F HN 0.246 nan 8.300 nan 0.000 0.603 39 D N -0.720 119.719 120.400 0.065 0.000 4.113 39 D HA 0.296 4.936 4.640 0.000 0.000 0.322 39 D C -1.262 174.989 176.300 -0.082 0.000 1.576 39 D CA 0.032 54.093 54.000 0.101 0.000 0.977 39 D CB 1.209 42.191 40.800 0.305 0.000 1.429 39 D HN 0.306 nan 8.370 nan 0.000 0.645 40 E N -0.451 119.723 120.200 -0.043 0.000 2.584 40 E HA 0.306 4.656 4.350 0.000 0.000 0.295 40 E C -1.231 175.334 176.600 -0.059 0.000 1.109 40 E CA -0.650 55.704 56.400 -0.077 0.000 0.900 40 E CB 0.359 30.020 29.700 -0.064 0.000 1.195 40 E HN 0.170 nan 8.360 nan 0.000 0.433 41 T N 0.538 115.050 114.554 -0.069 0.000 2.681 41 T HA 0.422 4.772 4.350 0.000 0.000 0.333 41 T C -0.106 174.550 174.700 -0.073 0.000 1.049 41 T CA -0.267 61.786 62.100 -0.078 0.000 1.002 41 T CB 0.557 69.383 68.868 -0.070 0.000 1.161 41 T HN 0.372 nan 8.240 nan 0.000 0.519 42 V N 0.960 120.824 119.914 -0.083 0.000 2.752 42 V HA 0.349 4.469 4.120 0.000 0.000 0.302 42 V C -0.870 175.164 176.094 -0.099 0.000 1.133 42 V CA -0.849 61.404 62.300 -0.078 0.000 0.919 42 V CB 2.123 33.904 31.823 -0.069 0.000 1.026 42 V HN 0.835 nan 8.190 nan 0.000 0.429 43 E N 2.590 122.711 120.200 -0.132 0.000 2.232 43 E HA 0.695 5.045 4.350 0.000 0.000 0.264 43 E C -0.778 175.693 176.600 -0.216 0.000 0.973 43 E CA -0.755 55.506 56.400 -0.230 0.000 0.849 43 E CB 2.507 31.947 29.700 -0.433 0.000 1.198 43 E HN 0.395 nan 8.360 nan 0.000 0.407 44 V N 2.146 121.944 119.914 -0.194 0.000 2.666 44 V HA 0.104 4.224 4.120 0.000 0.000 0.306 44 V C -0.444 175.639 176.094 -0.018 0.000 1.156 44 V CA -0.681 61.587 62.300 -0.053 0.000 1.274 44 V CB -0.782 31.102 31.823 0.100 0.000 1.536 44 V HN 0.623 nan 8.190 nan 0.000 0.640 45 H N 2.368 121.463 119.070 0.041 0.000 3.152 45 H HA 0.346 4.902 4.556 0.000 0.000 0.319 45 H C 0.432 175.761 175.328 0.002 0.000 0.994 45 H CA 1.218 57.235 56.048 -0.052 0.000 1.370 45 H CB 0.835 30.479 29.762 -0.197 0.000 1.322 45 H HN 0.675 nan 8.280 nan 0.000 0.590 46 A N 3.197 126.112 122.820 0.158 0.000 2.547 46 A HA 0.566 4.886 4.320 0.000 0.000 0.297 46 A C -0.635 177.023 177.584 0.122 0.000 1.056 46 A CA -0.785 51.321 52.037 0.115 0.000 0.688 46 A CB 2.049 21.111 19.000 0.103 0.000 1.282 46 A HN 0.618 nan 8.150 nan 0.000 0.400 47 K N 1.847 122.296 120.400 0.080 0.000 2.513 47 K HA 0.675 4.995 4.320 0.000 0.000 0.251 47 K C -0.962 175.696 176.600 0.097 0.000 0.939 47 K CA -0.593 55.745 56.287 0.085 0.000 0.793 47 K CB 1.386 33.895 32.500 0.015 0.000 1.241 47 K HN 0.838 nan 8.250 nan 0.000 0.431 48 L N -0.299 121.000 121.223 0.127 0.000 2.341 48 L HA 0.854 5.194 4.340 0.000 0.000 0.267 48 L C 0.206 177.125 176.870 0.082 0.000 1.022 48 L CA -1.029 53.896 54.840 0.142 0.000 0.844 48 L CB 1.456 43.661 42.059 0.243 0.000 1.436 48 L HN 0.664 nan 8.230 nan 0.000 0.483 49 G N 1.241 110.078 108.800 0.061 0.000 3.628 49 G HA2 0.570 4.530 3.960 0.000 0.000 0.328 49 G HA3 0.570 4.530 3.960 0.000 0.000 0.328 49 G C -0.388 174.507 174.900 -0.010 0.000 1.200 49 G CA -0.310 44.804 45.100 0.023 0.000 1.364 49 G HN 0.704 nan 8.290 nan 0.000 0.503 50 I N -2.522 118.045 120.570 -0.006 0.000 3.493 50 I HA 0.757 4.927 4.170 0.000 0.000 0.315 50 I C -1.943 174.169 176.117 -0.007 0.000 1.202 50 I CA -1.474 59.810 61.300 -0.026 0.000 0.943 50 I CB 2.580 40.543 38.000 -0.061 0.000 1.349 50 I HN 0.050 nan 8.210 nan 0.000 0.480 51 D N 2.053 122.445 120.400 -0.013 0.000 2.378 51 D HA 0.398 5.038 4.640 0.000 0.000 0.265 51 D C -2.183 174.116 176.300 -0.002 0.000 1.229 51 D CA -1.841 52.157 54.000 -0.003 0.000 0.914 51 D CB 1.346 42.143 40.800 -0.005 0.000 1.140 51 D HN 0.340 nan 8.370 nan 0.000 0.516 52 P HA 0.004 nan 4.420 nan 0.000 0.299 52 P C 0.722 178.026 177.300 0.007 0.000 1.515 52 P CA 0.035 63.142 63.100 0.011 0.000 0.770 52 P CB 0.370 32.087 31.700 0.028 0.000 1.614 53 R N 0.084 120.585 120.500 0.002 0.000 2.105 53 R HA 0.119 4.459 4.340 0.000 0.000 0.214 53 R C 0.997 177.296 176.300 -0.002 0.000 1.091 53 R CA 0.463 56.563 56.100 0.000 0.000 1.007 53 R CB -0.092 30.208 30.300 -0.000 0.000 0.912 53 R HN -0.035 nan 8.270 nan 0.000 0.450 54 R N 0.577 121.073 120.500 -0.005 0.000 2.522 54 R HA -0.019 4.321 4.340 0.000 0.000 0.284 54 R C 0.597 176.893 176.300 -0.006 0.000 1.032 54 R CA 0.223 56.319 56.100 -0.007 0.000 1.049 54 R CB 0.768 31.062 30.300 -0.010 0.000 0.956 54 R HN 0.113 nan 8.270 nan 0.000 0.422 55 S N 1.426 117.122 115.700 -0.005 0.000 2.727 55 S HA -0.088 4.382 4.470 0.000 0.000 0.226 55 S C 0.510 175.107 174.600 -0.005 0.000 0.963 55 S CA 0.713 58.910 58.200 -0.005 0.000 0.950 55 S CB -0.184 63.014 63.200 -0.005 0.000 0.779 55 S HN 0.590 nan 8.310 nan 0.000 0.532 56 D N -0.512 119.884 120.400 -0.007 0.000 2.369 56 D HA 0.073 4.713 4.640 0.000 0.000 0.211 56 D C 0.518 176.813 176.300 -0.009 0.000 1.077 56 D CA 0.019 54.015 54.000 -0.007 0.000 0.842 56 D CB 0.025 40.820 40.800 -0.009 0.000 0.947 56 D HN 0.355 nan 8.370 nan 0.000 0.509 57 Q N 0.287 120.081 119.800 -0.010 0.000 2.928 57 Q HA 0.346 4.686 4.340 0.000 0.000 0.353 57 Q C -1.110 174.890 176.000 -0.000 0.000 0.870 57 Q CA -0.224 55.572 55.803 -0.013 0.000 0.963 57 Q CB 0.590 29.312 28.738 -0.027 0.000 1.419 57 Q HN 0.189 nan 8.270 nan 0.000 0.396 58 N N 0.690 119.392 118.700 0.003 0.000 2.296 58 N HA 0.491 5.231 4.740 0.000 0.000 0.294 58 N C -1.133 174.370 175.510 -0.012 0.000 1.033 58 N CA -0.546 52.503 53.050 -0.002 0.000 0.839 58 N CB 2.652 41.131 38.487 -0.014 0.000 1.395 58 N HN 0.087 nan 8.380 nan 0.000 0.479 59 V N 0.312 120.204 119.914 -0.037 0.000 2.628 59 V HA 0.743 4.863 4.120 0.000 0.000 0.306 59 V C -0.475 175.420 176.094 -0.331 0.000 1.045 59 V CA -0.555 61.676 62.300 -0.114 0.000 0.905 59 V CB 1.695 33.494 31.823 -0.039 0.000 0.997 59 V HN 0.619 nan 8.190 nan 0.000 0.436 60 R N 2.057 122.324 120.500 -0.388 0.000 2.795 60 R HA 0.926 5.266 4.340 0.000 0.000 0.275 60 R C 0.041 176.035 176.300 -0.510 0.000 0.981 60 R CA 0.339 56.147 56.100 -0.487 0.000 0.917 60 R CB 2.367 32.499 30.300 -0.280 0.000 1.202 60 R HN 1.304 nan 8.270 nan 0.000 0.469 61 G N -0.399 108.138 108.800 -0.439 0.000 2.788 61 G HA2 0.597 4.557 3.960 0.000 0.000 0.293 61 G HA3 0.597 4.557 3.960 0.000 0.000 0.293 61 G C -1.223 173.659 174.900 -0.029 0.000 1.392 61 G CA -0.385 44.614 45.100 -0.168 0.000 0.810 61 G HN 0.445 nan 8.290 nan 0.000 0.508 62 T N -0.957 113.622 114.554 0.041 0.000 2.888 62 T HA 0.586 4.936 4.350 0.000 0.000 0.288 62 T C 0.785 175.505 174.700 0.033 0.000 1.063 62 T CA -0.187 61.929 62.100 0.026 0.000 1.010 62 T CB 1.932 70.808 68.868 0.012 0.000 1.214 62 T HN 0.605 nan 8.240 nan 0.000 0.533 63 V N 0.839 120.759 119.914 0.009 0.000 3.981 63 V HA 0.120 4.240 4.120 0.000 0.000 0.186 63 V C 1.077 177.180 176.094 0.015 0.000 0.946 63 V CA 0.723 63.019 62.300 -0.008 0.000 1.145 63 V CB 0.110 31.930 31.823 -0.006 0.000 1.023 63 V HN 1.004 nan 8.190 nan 0.000 0.347 163 E N 1.529 121.742 120.200 0.022 0.000 3.664 163 E HA 0.162 4.512 4.350 0.000 0.000 0.378 163 E C -1.974 174.673 176.600 0.079 0.000 1.032 163 E CA -0.367 56.041 56.400 0.013 0.000 0.817 163 E CB 0.013 29.697 29.700 -0.026 0.000 1.281 163 E HN 0.075 nan 8.360 nan 0.000 0.488 164 F N 2.889 122.806 119.950 -0.055 0.000 2.611 164 F HA 0.913 5.440 4.527 0.000 0.000 0.324 164 F C -0.562 175.229 175.800 -0.015 0.000 1.061 164 F CA -0.693 57.281 58.000 -0.042 0.000 0.954 164 F CB 1.011 39.979 39.000 -0.053 0.000 1.301 164 F HN 0.518 nan 8.300 nan 0.000 0.482 165 R N 0.601 121.154 120.500 0.089 0.000 3.003 165 R HA 0.539 4.879 4.340 0.000 0.000 0.251 165 R C -1.833 174.571 176.300 0.174 0.000 1.265 165 R CA -0.873 55.198 56.100 -0.048 0.000 1.026 165 R CB 0.180 30.458 30.300 -0.038 0.000 1.307 165 R HN 0.801 nan 8.270 nan 0.000 0.475 166 N N 0.324 119.080 118.700 0.094 0.000 2.354 166 N HA 0.539 5.279 4.740 0.000 0.000 0.287 166 N C -1.564 173.988 175.510 0.071 0.000 1.016 166 N CA -0.431 52.698 53.050 0.133 0.000 0.871 166 N CB 1.800 40.380 38.487 0.156 0.000 1.299 166 N HN 0.753 nan 8.380 nan 0.000 0.482 167 D N 0.383 120.820 120.400 0.061 0.000 2.890 167 D HA 0.232 4.872 4.640 0.000 0.000 0.306 167 D C 0.072 176.389 176.300 0.028 0.000 1.280 167 D CA -0.386 53.636 54.000 0.036 0.000 0.742 167 D CB 0.643 41.456 40.800 0.021 0.000 1.266 167 D HN 0.393 nan 8.370 nan 0.000 0.433 168 K N -1.709 118.707 120.400 0.025 0.000 10.400 168 K HA -0.210 4.110 4.320 0.000 0.000 0.519 168 K C 1.375 178.001 176.600 0.044 0.000 0.379 168 K CA 3.076 59.380 56.287 0.027 0.000 1.949 168 K CB -2.488 30.023 32.500 0.018 0.000 0.742 168 K HN 0.910 nan 8.250 nan 0.000 1.161 169 T N -2.859 111.739 114.554 0.073 0.000 3.003 169 T HA 0.523 4.873 4.350 0.000 0.000 0.261 169 T C 1.144 175.909 174.700 0.109 0.000 1.003 169 T CA 1.290 63.446 62.100 0.092 0.000 0.917 169 T CB 1.407 70.362 68.868 0.145 0.000 1.084 169 T HN 0.757 nan 8.240 nan 0.000 0.522 170 G N 0.743 109.609 108.800 0.111 0.000 4.205 170 G HA2 0.478 4.438 3.960 0.000 0.000 0.200 170 G HA3 0.478 4.438 3.960 0.000 0.000 0.200 170 G C 0.112 175.088 174.900 0.126 0.000 1.190 170 G CA 0.194 45.369 45.100 0.125 0.000 0.861 170 G HN 1.089 nan 8.290 nan 0.000 0.326 171 A N -0.974 121.907 122.820 0.102 0.000 4.028 171 A HA 0.738 5.058 4.320 0.000 0.000 0.281 171 A C -1.398 176.094 177.584 -0.155 0.000 1.061 171 A CA 0.106 52.187 52.037 0.074 0.000 0.580 171 A CB -0.218 18.920 19.000 0.230 0.000 1.662 171 A HN 1.132 nan 8.150 nan 0.000 0.781 172 I N 0.154 120.674 120.570 -0.083 0.000 2.834 172 I HA 0.487 4.657 4.170 0.000 0.000 0.305 172 I C -0.476 175.426 176.117 -0.359 0.000 1.008 172 I CA -0.672 60.477 61.300 -0.252 0.000 1.273 172 I CB 0.911 38.902 38.000 -0.015 0.000 1.432 172 I HN 0.625 nan 8.210 nan 0.000 0.557 173 H N 5.820 124.906 119.070 0.026 0.000 2.471 173 H HA 0.382 4.938 4.556 0.000 0.000 0.234 173 H C -0.069 175.181 175.328 -0.130 0.000 1.388 173 H CA -0.592 55.449 56.048 -0.013 0.000 1.198 173 H CB 0.006 29.881 29.762 0.188 0.000 1.714 173 H HN 0.580 nan 8.280 nan 0.000 0.536 174 A N 2.968 125.719 122.820 -0.115 0.000 2.498 174 A HA 0.245 4.565 4.320 0.000 0.000 0.239 174 A C -1.192 176.282 177.584 -0.183 0.000 1.068 174 A CA -0.677 51.257 52.037 -0.171 0.000 0.766 174 A CB 0.643 19.484 19.000 -0.266 0.000 1.003 174 A HN 0.247 nan 8.150 nan 0.000 0.497 175 P HA 0.211 nan 4.420 nan 0.000 0.323 175 P C 0.726 177.943 177.300 -0.138 0.000 1.435 175 P CA 1.252 64.271 63.100 -0.135 0.000 0.853 175 P CB 0.429 32.061 31.700 -0.114 0.000 2.066 176 V N -3.719 116.126 119.914 -0.115 0.000 5.136 176 V HA 0.415 4.535 4.120 0.000 0.000 0.124 176 V C 0.152 176.184 176.094 -0.104 0.000 1.259 176 V CA 0.981 63.225 62.300 -0.092 0.000 0.883 176 V CB 0.293 32.102 31.823 -0.024 0.000 1.023 176 V HN 0.840 nan 8.190 nan 0.000 0.665 177 G N 0.836 109.555 108.800 -0.135 0.000 2.682 177 G HA2 0.593 4.553 3.960 0.000 0.000 0.303 177 G HA3 0.593 4.553 3.960 0.000 0.000 0.303 177 G C -2.013 172.707 174.900 -0.300 0.000 1.341 177 G CA -0.623 44.322 45.100 -0.259 0.000 0.784 177 G HN 0.178 nan 8.290 nan 0.000 0.497 178 K N 0.591 120.672 120.400 -0.531 0.000 2.339 178 K HA 0.635 4.955 4.320 0.000 0.000 0.264 178 K C 1.038 177.486 176.600 -0.253 0.000 0.986 178 K CA 0.017 56.090 56.287 -0.357 0.000 0.866 178 K CB 1.366 33.668 32.500 -0.331 0.000 1.103 178 K HN 0.956 nan 8.250 nan 0.000 0.441 179 A N 3.360 126.132 122.820 -0.080 0.000 2.545 179 A HA -0.454 3.866 4.320 0.000 0.000 0.266 179 A C 2.077 179.726 177.584 0.109 0.000 2.597 179 A CA 4.046 56.094 52.037 0.019 0.000 1.029 179 A CB -1.953 17.074 19.000 0.045 0.000 0.447 179 A HN 0.973 nan 8.150 nan 0.000 0.406 180 S N -0.671 115.130 115.700 0.168 0.000 2.511 180 S HA -0.286 4.184 4.470 0.000 0.000 0.282 180 S C 0.863 175.634 174.600 0.285 0.000 1.179 180 S CA 1.876 60.212 58.200 0.226 0.000 1.125 180 S CB -1.410 61.944 63.200 0.257 0.000 1.035 180 S HN 0.780 nan 8.310 nan 0.000 0.452 181 F N 3.465 123.413 119.950 -0.003 0.000 2.587 181 F HA 0.360 4.887 4.527 0.000 0.000 0.319 181 F C -1.978 173.806 175.800 -0.027 0.000 1.253 181 F CA -2.146 55.847 58.000 -0.011 0.000 1.345 181 F CB -1.094 37.903 39.000 -0.004 0.000 1.172 181 F HN 0.020 nan 8.300 nan 0.000 0.588 182 P HA 0.136 nan 4.420 nan 0.000 0.276 182 P C -2.075 175.253 177.300 0.047 0.000 1.253 182 P CA -1.069 62.049 63.100 0.030 0.000 0.766 182 P CB 0.407 32.105 31.700 -0.003 0.000 0.845 183 P HA -0.037 nan 4.420 nan 0.000 0.245 183 P C 0.525 177.880 177.300 0.090 0.000 1.212 183 P CA 0.915 64.037 63.100 0.036 0.000 0.774 183 P CB 0.473 32.175 31.700 0.004 0.000 0.999 184 E N 0.640 120.870 120.200 0.050 0.000 2.086 184 E HA -0.079 4.271 4.350 0.000 0.000 0.190 184 E C 2.158 178.804 176.600 0.077 0.000 0.975 184 E CA 0.694 57.148 56.400 0.089 0.000 0.813 184 E CB -0.299 29.433 29.700 0.054 0.000 0.768 184 E HN 0.180 nan 8.360 nan 0.000 0.457 185 K N 1.234 121.673 120.400 0.065 0.000 2.009 185 K HA -0.205 4.115 4.320 0.000 0.000 0.210 185 K C 2.269 178.919 176.600 0.083 0.000 1.049 185 K CA 1.677 58.006 56.287 0.071 0.000 0.929 185 K CB -0.156 32.392 32.500 0.080 0.000 0.714 185 K HN 0.132 nan 8.250 nan 0.000 0.440 186 L N -0.767 120.510 121.223 0.090 0.000 2.044 186 L HA 0.138 4.478 4.340 0.000 0.000 0.205 186 L C 2.368 179.292 176.870 0.091 0.000 1.075 186 L CA 1.854 56.751 54.840 0.094 0.000 0.747 186 L CB -1.198 40.912 42.059 0.086 0.000 0.903 186 L HN 0.046 nan 8.230 nan 0.000 0.435 187 A N -0.192 122.682 122.820 0.090 0.000 2.042 187 A HA -0.230 4.090 4.320 0.000 0.000 0.222 187 A C 1.924 179.545 177.584 0.062 0.000 1.167 187 A CA 2.254 54.338 52.037 0.078 0.000 0.649 187 A CB -0.794 18.267 19.000 0.100 0.000 0.809 187 A HN 0.696 nan 8.150 nan 0.000 0.457 188 D N -1.606 118.834 120.400 0.068 0.000 2.380 188 D HA -0.008 4.632 4.640 0.000 0.000 0.212 188 D C 0.908 177.251 176.300 0.071 0.000 1.021 188 D CA 0.344 54.380 54.000 0.059 0.000 0.884 188 D CB -0.334 40.499 40.800 0.055 0.000 1.001 188 D HN 0.308 nan 8.370 nan 0.000 0.506 189 N N 0.573 119.327 118.700 0.090 0.000 2.515 189 N HA 0.096 4.836 4.740 0.000 0.000 0.191 189 N C 1.257 176.879 175.510 0.186 0.000 1.182 189 N CA 0.172 53.294 53.050 0.121 0.000 0.879 189 N CB 0.111 38.665 38.487 0.112 0.000 0.984 189 N HN 0.220 nan 8.380 nan 0.000 0.453 190 I N -0.864 119.784 120.570 0.129 0.000 4.070 190 I HA 0.072 4.242 4.170 0.000 0.000 0.328 190 I C 1.779 177.870 176.117 -0.043 0.000 1.298 190 I CA -0.069 61.269 61.300 0.063 0.000 1.173 190 I CB 0.283 38.279 38.000 -0.006 0.000 1.051 190 I HN 0.017 nan 8.210 nan 0.000 0.409 191 R N 1.134 121.645 120.500 0.018 0.000 2.055 191 R HA 0.070 4.410 4.340 0.000 0.000 0.226 191 R C 2.246 178.569 176.300 0.038 0.000 1.135 191 R CA 1.538 57.642 56.100 0.006 0.000 0.959 191 R CB -0.565 29.748 30.300 0.020 0.000 0.854 191 R HN 0.251 nan 8.270 nan 0.000 0.431 192 A N 0.635 123.507 122.820 0.087 0.000 2.119 192 A HA -0.077 4.243 4.320 0.000 0.000 0.217 192 A C 1.870 179.579 177.584 0.209 0.000 1.153 192 A CA 0.549 52.658 52.037 0.119 0.000 0.692 192 A CB -0.580 18.484 19.000 0.106 0.000 0.799 192 A HN 0.436 nan 8.150 nan 0.000 0.458 193 F N 0.184 120.165 119.950 0.052 0.000 2.179 193 F HA -0.068 4.459 4.527 0.000 0.000 0.292 193 F C 1.845 177.698 175.800 0.087 0.000 1.089 193 F CA 0.683 58.724 58.000 0.067 0.000 1.295 193 F CB -0.034 38.981 39.000 0.026 0.000 1.041 193 F HN 0.063 nan 8.300 nan 0.000 0.487 194 I N 2.804 123.299 120.570 -0.126 0.000 2.113 194 I HA -0.356 3.814 4.170 0.000 0.000 0.242 194 I C 2.666 178.812 176.117 0.049 0.000 1.064 194 I CA 2.305 63.496 61.300 -0.183 0.000 1.320 194 I CB -1.570 36.313 38.000 -0.195 0.000 1.028 194 I HN 0.364 nan 8.210 nan 0.000 0.406 195 R N 2.142 122.693 120.500 0.084 0.000 2.096 195 R HA -0.064 4.276 4.340 0.000 0.000 0.235 195 R C 2.058 178.468 176.300 0.185 0.000 1.127 195 R CA 1.593 57.756 56.100 0.105 0.000 0.968 195 R CB -0.859 29.491 30.300 0.084 0.000 0.861 195 R HN 0.235 nan 8.270 nan 0.000 0.440 196 A N 1.208 124.185 122.820 0.261 0.000 2.264 196 A HA 0.043 4.363 4.320 0.000 0.000 0.207 196 A C 1.809 179.594 177.584 0.335 0.000 1.196 196 A CA 0.929 53.133 52.037 0.279 0.000 0.778 196 A CB -0.383 18.798 19.000 0.302 0.000 0.779 196 A HN 0.551 nan 8.150 nan 0.000 0.483 197 L N -1.866 119.579 121.223 0.370 0.000 2.488 197 L HA 0.346 4.686 4.340 0.000 0.000 0.186 197 L C 0.608 177.616 176.870 0.230 0.000 1.124 197 L CA 1.190 56.277 54.840 0.411 0.000 0.838 197 L CB -0.286 42.069 42.059 0.493 0.000 1.107 197 L HN 0.154 nan 8.230 nan 0.000 0.494 198 E N 0.399 120.701 120.200 0.170 0.000 3.012 198 E HA 0.591 4.941 4.350 0.000 0.000 0.228 198 E C 0.439 177.120 176.600 0.136 0.000 1.184 198 E CA 0.358 56.867 56.400 0.181 0.000 1.407 198 E CB 0.756 30.529 29.700 0.121 0.000 1.438 198 E HN 0.397 nan 8.360 nan 0.000 0.435 199 A N 0.375 123.287 122.820 0.154 0.000 2.127 199 A HA 0.161 4.481 4.320 0.000 0.000 0.204 199 A C 0.484 177.974 177.584 -0.156 0.000 1.243 199 A CA 0.043 52.092 52.037 0.020 0.000 0.887 199 A CB -0.166 18.860 19.000 0.044 0.000 0.933 199 A HN 0.361 nan 8.150 nan 0.000 0.479 200 H N 0.255 119.346 119.070 0.035 0.000 2.492 200 H HA 0.292 4.848 4.556 0.000 0.000 0.264 200 H C -0.053 175.291 175.328 0.025 0.000 1.150 200 H CA -0.360 55.698 56.048 0.018 0.000 0.962 200 H CB 0.072 29.829 29.762 -0.008 0.000 1.766 200 H HN 0.533 nan 8.280 nan 0.000 0.589 201 K N 0.103 120.592 120.400 0.148 0.000 2.209 201 K HA 0.411 4.731 4.320 0.000 0.000 0.238 201 K C -2.293 174.353 176.600 0.075 0.000 1.028 201 K CA -1.971 54.401 56.287 0.140 0.000 0.935 201 K CB -0.092 32.568 32.500 0.266 0.000 1.162 201 K HN -0.172 nan 8.250 nan 0.000 0.485 202 P HA 0.035 nan 4.420 nan 0.000 0.241 202 P C -1.111 176.165 177.300 -0.041 0.000 1.760 202 P CA 0.008 63.093 63.100 -0.025 0.000 1.081 202 P CB -0.283 31.375 31.700 -0.070 0.000 1.975 203 E N 1.547 121.749 120.200 0.004 0.000 1.909 203 E HA 0.260 4.610 4.350 0.000 0.000 0.253 203 E C 1.089 177.684 176.600 -0.008 0.000 1.268 203 E CA 0.074 56.482 56.400 0.013 0.000 0.999 203 E CB -0.569 29.148 29.700 0.028 0.000 1.072 203 E HN 0.591 nan 8.360 nan 0.000 0.428 204 G N 1.688 110.470 108.800 -0.029 0.000 3.771 204 G HA2 0.032 3.992 3.960 0.000 0.000 0.221 204 G HA3 0.032 3.992 3.960 0.000 0.000 0.221 204 G C 0.103 174.972 174.900 -0.052 0.000 0.897 204 G CA -0.281 44.801 45.100 -0.029 0.000 1.034 204 G HN 0.577 nan 8.290 nan 0.000 0.720 205 A N 0.826 123.589 122.820 -0.095 0.000 2.425 205 A HA 0.659 4.979 4.320 0.000 0.000 0.249 205 A C 1.449 178.986 177.584 -0.078 0.000 1.084 205 A CA 0.574 52.538 52.037 -0.122 0.000 0.781 205 A CB 0.941 19.794 19.000 -0.246 0.000 1.019 205 A HN 0.166 nan 8.150 nan 0.000 0.490 206 K N 2.519 122.885 120.400 -0.057 0.000 1.975 206 K HA -0.038 4.282 4.320 0.000 0.000 0.217 206 K C 1.266 177.854 176.600 -0.020 0.000 1.037 206 K CA 1.286 57.555 56.287 -0.030 0.000 0.971 206 K CB -0.933 31.553 32.500 -0.023 0.000 0.749 206 K HN 0.891 nan 8.250 nan 0.000 0.444 207 G N 0.894 109.682 108.800 -0.020 0.000 2.855 207 G HA2 -0.073 3.887 3.960 0.000 0.000 0.248 207 G HA3 -0.073 3.887 3.960 0.000 0.000 0.248 207 G C -0.579 174.333 174.900 0.020 0.000 1.243 207 G CA -0.035 45.066 45.100 0.000 0.000 0.881 207 G HN 0.448 nan 8.290 nan 0.000 0.598 208 T N 1.276 115.860 114.554 0.049 0.000 2.867 208 T HA 0.048 4.398 4.350 0.000 0.000 0.297 208 T C 0.911 175.698 174.700 0.145 0.000 0.989 208 T CA -0.311 61.847 62.100 0.095 0.000 1.159 208 T CB 0.576 69.495 68.868 0.085 0.000 0.928 208 T HN 0.348 nan 8.240 nan 0.000 0.538 209 F N 3.092 123.063 119.950 0.035 0.000 2.001 209 F HA 0.049 4.576 4.527 0.000 0.000 0.301 209 F C 1.009 176.836 175.800 0.044 0.000 1.293 209 F CA 1.069 59.094 58.000 0.042 0.000 1.196 209 F CB -0.394 38.634 39.000 0.047 0.000 0.944 209 F HN 0.402 nan 8.300 nan 0.000 0.525 210 L N -0.070 121.397 121.223 0.407 0.000 2.375 210 L HA 0.367 4.707 4.340 0.000 0.000 0.268 210 L C 0.888 177.822 176.870 0.108 0.000 1.058 210 L CA -0.326 54.632 54.840 0.197 0.000 0.803 210 L CB 1.663 43.744 42.059 0.037 0.000 1.212 210 L HN 0.269 nan 8.230 nan 0.000 0.451 211 R N -0.323 120.226 120.500 0.081 0.000 3.296 211 R HA 0.153 4.493 4.340 0.000 0.000 0.114 211 R C 0.201 176.532 176.300 0.053 0.000 1.534 211 R CA -0.254 55.880 56.100 0.057 0.000 1.220 211 R CB 0.422 30.757 30.300 0.059 0.000 1.141 211 R HN 0.553 nan 8.270 nan 0.000 0.426 212 S N 1.529 117.269 115.700 0.066 0.000 2.589 212 S HA 0.110 4.580 4.470 0.000 0.000 0.306 212 S C -0.133 174.546 174.600 0.132 0.000 1.221 212 S CA -0.182 58.085 58.200 0.113 0.000 1.159 212 S CB 0.284 63.505 63.200 0.036 0.000 0.990 212 S HN 0.230 nan 8.310 nan 0.000 0.514 213 V N 8.153 128.151 119.914 0.140 0.000 2.370 213 V HA 0.243 4.363 4.120 0.000 0.000 0.279 213 V C -0.373 175.797 176.094 0.127 0.000 1.280 213 V CA -0.718 61.634 62.300 0.087 0.000 1.392 213 V CB -1.191 30.627 31.823 -0.007 0.000 1.464 213 V HN 0.762 nan 8.190 nan 0.000 0.525 214 Y N 0.849 121.139 120.300 -0.017 0.000 2.379 214 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 214 Y C 0.594 176.475 175.900 -0.033 0.000 1.238 214 Y CA -0.082 58.006 58.100 -0.019 0.000 1.405 214 Y CB 1.224 39.699 38.460 0.025 0.000 1.310 214 Y HN 0.158 nan 8.280 nan 0.000 0.569 215 V N 3.355 123.279 119.914 0.017 0.000 2.454 215 V HA 0.166 4.286 4.120 0.000 0.000 0.267 215 V C 0.085 176.170 176.094 -0.014 0.000 0.993 215 V CA -0.672 61.614 62.300 -0.024 0.000 0.836 215 V CB 0.955 32.728 31.823 -0.083 0.000 1.055 215 V HN 0.935 nan 8.190 nan 0.000 0.452 216 T N 2.525 117.110 114.554 0.052 0.000 2.924 216 T HA 0.745 5.095 4.350 0.000 0.000 0.301 216 T C 0.333 175.035 174.700 0.005 0.000 1.120 216 T CA 0.663 62.806 62.100 0.071 0.000 0.940 216 T CB 1.715 70.703 68.868 0.200 0.000 1.591 216 T HN 0.885 nan 8.240 nan 0.000 0.578 217 T N -2.668 111.900 114.554 0.022 0.000 2.762 217 T HA 0.333 4.683 4.350 0.000 0.000 0.301 217 T C 0.882 175.585 174.700 0.005 0.000 1.299 217 T CA -0.213 61.882 62.100 -0.009 0.000 1.005 217 T CB 0.678 69.537 68.868 -0.015 0.000 1.377 217 T HN 0.343 nan 8.240 nan 0.000 0.504 218 T N 0.606 115.149 114.554 -0.019 0.000 2.996 218 T HA 0.008 4.358 4.350 0.000 0.000 0.271 218 T C 1.196 175.881 174.700 -0.025 0.000 1.126 218 T CA 1.916 64.004 62.100 -0.020 0.000 1.103 218 T CB -0.384 68.458 68.868 -0.044 0.000 0.870 218 T HN 0.557 nan 8.240 nan 0.000 0.528 219 M N -1.108 118.478 119.600 -0.022 0.000 1.918 219 M HA 0.387 4.867 4.480 0.000 0.000 0.192 219 M C 1.015 177.326 176.300 0.019 0.000 1.474 219 M CA 0.302 55.587 55.300 -0.025 0.000 0.927 219 M CB 0.031 32.587 32.600 -0.074 0.000 1.567 219 M HN 0.057 nan 8.290 nan 0.000 0.581 220 G N 1.607 110.424 108.800 0.029 0.000 2.690 220 G HA2 0.360 4.320 3.960 0.000 0.000 0.239 220 G HA3 0.360 4.320 3.960 0.000 0.000 0.239 220 G C -2.596 172.361 174.900 0.096 0.000 1.233 220 G CA -0.790 44.359 45.100 0.081 0.000 0.847 220 G HN 0.198 nan 8.290 nan 0.000 0.588 221 P HA 0.163 nan 4.420 nan 0.000 0.335 221 P C -0.001 177.331 177.300 0.053 0.000 1.379 221 P CA -0.100 63.050 63.100 0.082 0.000 0.794 221 P CB 0.334 32.056 31.700 0.035 0.000 1.849 222 S N -1.653 114.064 115.700 0.029 0.000 2.647 222 S HA 0.524 4.994 4.470 0.000 0.000 0.300 222 S C -0.046 174.416 174.600 -0.230 0.000 1.129 222 S CA -0.703 57.496 58.200 -0.001 0.000 1.029 222 S CB 0.397 63.757 63.200 0.266 0.000 1.007 222 S HN 0.033 nan 8.310 nan 0.000 0.484 223 V N 2.774 122.497 119.914 -0.318 0.000 4.410 223 V HA 0.630 4.750 4.120 0.000 0.000 0.268 223 V C 0.745 176.438 176.094 -0.668 0.000 1.081 223 V CA -0.791 61.193 62.300 -0.527 0.000 0.733 223 V CB -0.042 31.413 31.823 -0.614 0.000 1.170 223 V HN 0.954 nan 8.190 nan 0.000 0.374 224 R N -0.951 119.152 120.500 -0.662 0.000 2.644 224 R HA 0.575 4.915 4.340 0.000 0.000 0.257 224 R C -2.007 174.148 176.300 -0.242 0.000 1.082 224 R CA -0.508 55.353 56.100 -0.398 0.000 0.927 224 R CB 1.759 31.916 30.300 -0.238 0.000 1.258 224 R HN 0.464 nan 8.270 nan 0.000 0.459 225 I N 0.790 121.296 120.570 -0.108 0.000 3.343 225 I HA 0.368 4.538 4.170 0.000 0.000 0.315 225 I C -0.687 175.410 176.117 -0.033 0.000 1.153 225 I CA -0.735 60.535 61.300 -0.051 0.000 0.952 225 I CB 1.829 39.781 38.000 -0.080 0.000 1.287 225 I HN 0.385 nan 8.210 nan 0.000 0.472 226 N N 3.052 121.728 118.700 -0.039 0.000 2.531 226 N HA 0.352 5.092 4.740 0.000 0.000 0.268 226 N C -2.299 173.152 175.510 -0.098 0.000 1.023 226 N CA -1.850 51.150 53.050 -0.085 0.000 0.896 226 N CB 2.207 40.660 38.487 -0.057 0.000 1.233 226 N HN 0.245 nan 8.380 nan 0.000 0.512 227 P HA -0.067 nan 4.420 nan 0.000 0.236 227 P C -0.164 177.187 177.300 0.085 0.000 1.172 227 P CA 0.998 64.047 63.100 -0.085 0.000 0.759 227 P CB -0.104 31.526 31.700 -0.118 0.000 0.843 228 H N -1.152 117.895 119.070 -0.038 0.000 2.503 228 H HA 0.282 4.838 4.556 0.000 0.000 0.296 228 H C 0.774 176.088 175.328 -0.023 0.000 1.097 228 H CA -0.803 55.226 56.048 -0.031 0.000 1.055 228 H CB 0.268 30.015 29.762 -0.024 0.000 1.580 228 H HN 0.058 nan 8.280 nan 0.000 0.546 229 S N 0.000 115.749 115.700 0.081 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.225 58.200 0.041 0.000 1.107 229 S CB 0.000 63.214 63.200 0.023 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517