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 1dz3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKVCIADDN RELVSLLDEY ISSQPDMEVI GTAYNGQDCL QMLEEKRPDI DATA SEQUENCE LLLDIIMPHL DGLAVLERIR AGFEHQPNVI MLTAFGQEDV TKKAVELGAS DATA SEQUENCE YFILKPFDME NLAHHIRQVY GKT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.586 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 I N 4.726 125.279 120.570 -0.029 0.000 2.517 3 I HA 0.184 4.359 4.170 0.009 0.000 0.285 3 I C 0.558 176.658 176.117 -0.028 0.000 1.106 3 I CA 0.151 61.434 61.300 -0.027 0.000 1.402 3 I CB 0.541 38.521 38.000 -0.033 0.000 1.399 3 I HN 0.438 nan 8.210 nan 0.000 0.535 4 K N 6.131 126.518 120.400 -0.022 0.000 2.248 4 K HA 0.516 4.841 4.320 0.009 0.000 0.281 4 K C -0.891 175.695 176.600 -0.024 0.000 1.054 4 K CA -0.523 55.751 56.287 -0.022 0.000 0.903 4 K CB 1.804 34.295 32.500 -0.016 0.000 1.077 4 K HN 0.332 nan 8.250 nan 0.000 0.474 5 V N 3.252 123.149 119.914 -0.028 0.000 2.555 5 V HA 0.289 4.414 4.120 0.009 0.000 0.302 5 V C -0.270 175.805 176.094 -0.032 0.000 1.038 5 V CA -0.897 61.384 62.300 -0.031 0.000 0.887 5 V CB 1.675 33.477 31.823 -0.034 0.000 0.991 5 V HN 0.889 nan 8.190 nan 0.000 0.434 6 C N 5.454 124.732 119.300 -0.037 0.000 2.456 6 C HA 0.704 5.170 4.460 0.009 0.000 0.325 6 C C -0.052 174.905 174.990 -0.055 0.000 1.217 6 C CA -0.604 58.387 59.018 -0.045 0.000 1.687 6 C CB 0.875 28.587 27.740 -0.045 0.000 2.270 6 C HN 0.741 nan 8.230 nan 0.000 0.499 7 I N 2.729 123.255 120.570 -0.073 0.000 2.433 7 I HA 0.638 4.813 4.170 0.009 0.000 0.292 7 I C 0.093 176.135 176.117 -0.125 0.000 1.001 7 I CA -0.075 61.174 61.300 -0.086 0.000 1.119 7 I CB 1.453 39.402 38.000 -0.084 0.000 1.289 7 I HN 0.731 nan 8.210 nan 0.000 0.438 8 A N 5.249 128.006 122.820 -0.105 0.000 2.411 8 A HA 0.685 5.010 4.320 0.009 0.000 0.285 8 A C -1.299 176.238 177.584 -0.078 0.000 1.129 8 A CA -0.386 51.580 52.037 -0.118 0.000 0.736 8 A CB 1.045 19.998 19.000 -0.078 0.000 1.186 8 A HN 0.723 nan 8.150 nan 0.000 0.445 9 D N 1.719 122.065 120.400 -0.090 0.000 2.706 9 D HA 0.189 4.834 4.640 0.009 0.000 0.225 9 D C -0.993 175.349 176.300 0.070 0.000 1.241 9 D CA -0.146 53.850 54.000 -0.006 0.000 0.784 9 D CB 1.986 42.787 40.800 0.002 0.000 1.521 9 D HN 0.472 nan 8.370 nan 0.000 0.461 10 D N 0.668 121.131 120.400 0.104 0.000 2.328 10 D HA -0.017 4.629 4.640 0.009 0.000 0.221 10 D C 0.153 176.549 176.300 0.159 0.000 1.072 10 D CA -0.174 53.929 54.000 0.172 0.000 0.850 10 D CB -0.034 40.834 40.800 0.114 0.000 0.922 10 D HN 0.101 nan 8.370 nan 0.000 0.516 11 N N 1.455 120.233 118.700 0.129 0.000 2.437 11 N HA 0.101 4.846 4.740 0.009 0.000 0.243 11 N C 0.746 176.345 175.510 0.148 0.000 1.041 11 N CA -0.226 52.883 53.050 0.098 0.000 0.940 11 N CB 0.727 39.245 38.487 0.053 0.000 1.133 11 N HN 0.029 nan 8.380 nan 0.000 0.506 12 R N 1.913 122.492 120.500 0.131 0.000 2.096 12 R HA -0.171 4.174 4.340 0.009 0.000 0.235 12 R C 1.199 177.574 176.300 0.125 0.000 1.127 12 R CA 1.255 57.453 56.100 0.164 0.000 0.968 12 R CB 0.033 30.314 30.300 -0.031 0.000 0.861 12 R HN 0.569 nan 8.270 nan 0.000 0.440 13 E N 1.431 121.670 120.200 0.065 0.000 2.077 13 E HA -0.196 4.159 4.350 0.009 0.000 0.193 13 E C 1.778 178.407 176.600 0.048 0.000 0.989 13 E CA 1.048 57.476 56.400 0.046 0.000 0.800 13 E CB -0.249 29.465 29.700 0.022 0.000 0.746 13 E HN 0.168 nan 8.360 nan 0.000 0.452 14 L N -0.242 121.009 121.223 0.046 0.000 2.056 14 L HA -0.072 4.273 4.340 0.009 0.000 0.207 14 L C 2.265 179.161 176.870 0.043 0.000 1.078 14 L CA 1.422 56.281 54.840 0.032 0.000 0.749 14 L CB -0.601 41.473 42.059 0.025 0.000 0.901 14 L HN 0.126 nan 8.230 nan 0.000 0.433 15 V N -0.825 119.134 119.914 0.074 0.000 2.407 15 V HA -0.270 3.855 4.120 0.009 0.000 0.248 15 V C 2.599 178.728 176.094 0.058 0.000 1.055 15 V CA 1.865 64.194 62.300 0.048 0.000 1.049 15 V CB -0.712 31.145 31.823 0.057 0.000 0.662 15 V HN 0.514 nan 8.190 nan 0.000 0.455 16 S N -0.049 115.704 115.700 0.088 0.000 2.368 16 S HA -0.123 4.352 4.470 0.009 0.000 0.225 16 S C 1.888 176.522 174.600 0.056 0.000 1.030 16 S CA 1.504 59.748 58.200 0.073 0.000 0.999 16 S CB -0.326 62.918 63.200 0.073 0.000 0.844 16 S HN 0.439 nan 8.310 nan 0.000 0.459 17 L N 1.094 122.346 121.223 0.048 0.000 2.017 17 L HA -0.080 4.265 4.340 0.009 0.000 0.208 17 L C 2.258 179.167 176.870 0.064 0.000 1.073 17 L CA 1.072 55.940 54.840 0.047 0.000 0.745 17 L CB -0.567 41.506 42.059 0.022 0.000 0.894 17 L HN 0.264 nan 8.230 nan 0.000 0.432 18 L N -0.492 120.756 121.223 0.042 0.000 2.042 18 L HA -0.270 4.076 4.340 0.009 0.000 0.210 18 L C 2.364 179.287 176.870 0.088 0.000 1.076 18 L CA 1.373 56.248 54.840 0.059 0.000 0.749 18 L CB -0.622 41.445 42.059 0.014 0.000 0.893 18 L HN 0.351 nan 8.230 nan 0.000 0.432 19 D N 0.058 120.488 120.400 0.050 0.000 2.104 19 D HA -0.262 4.383 4.640 0.009 0.000 0.194 19 D C 2.065 178.391 176.300 0.044 0.000 0.994 19 D CA 1.521 55.542 54.000 0.035 0.000 0.830 19 D CB 0.081 40.897 40.800 0.026 0.000 0.959 19 D HN 0.354 nan 8.370 nan 0.000 0.452 20 E N -1.435 118.802 120.200 0.062 0.000 2.051 20 E HA -0.245 4.110 4.350 0.009 0.000 0.192 20 E C 2.214 178.859 176.600 0.075 0.000 0.991 20 E CA 0.825 57.261 56.400 0.059 0.000 0.799 20 E CB -0.401 29.337 29.700 0.063 0.000 0.748 20 E HN 0.432 nan 8.360 nan 0.000 0.449 21 Y N 1.295 121.583 120.300 -0.019 0.000 2.114 21 Y HA -0.218 4.336 4.550 0.007 0.000 0.284 21 Y C 2.099 177.976 175.900 -0.039 0.000 1.143 21 Y CA 1.750 59.833 58.100 -0.028 0.000 1.135 21 Y CB -0.230 38.209 38.460 -0.036 0.000 0.980 21 Y HN 0.070 nan 8.280 nan 0.000 0.499 22 I N -0.260 120.290 120.570 -0.034 0.000 2.286 22 I HA -0.275 3.900 4.170 0.009 0.000 0.248 22 I C 2.355 178.382 176.117 -0.149 0.000 1.115 22 I CA 1.628 62.838 61.300 -0.150 0.000 1.392 22 I CB -1.506 36.484 38.000 -0.017 0.000 1.065 22 I HN 0.247 nan 8.210 nan 0.000 0.418 23 S N 1.004 116.655 115.700 -0.082 0.000 2.402 23 S HA -0.114 4.362 4.470 0.009 0.000 0.229 23 S C 2.061 176.606 174.600 -0.093 0.000 1.021 23 S CA 1.402 59.561 58.200 -0.069 0.000 0.974 23 S CB -0.253 62.927 63.200 -0.033 0.000 0.800 23 S HN 0.645 nan 8.310 nan 0.000 0.484 24 S N 0.923 116.550 115.700 -0.122 0.000 2.507 24 S HA 0.013 4.488 4.470 0.009 0.000 0.235 24 S C 0.665 175.169 174.600 -0.161 0.000 0.988 24 S CA 0.237 58.363 58.200 -0.123 0.000 0.944 24 S CB -0.240 62.892 63.200 -0.114 0.000 0.762 24 S HN 0.285 nan 8.310 nan 0.000 0.526 25 Q N 1.929 121.598 119.800 -0.219 0.000 2.304 25 Q HA 0.279 4.624 4.340 0.009 0.000 0.260 25 Q C -1.864 174.063 176.000 -0.122 0.000 0.965 25 Q CA -2.065 53.618 55.803 -0.199 0.000 0.898 25 Q CB 0.740 29.335 28.738 -0.237 0.000 1.196 25 Q HN 0.213 nan 8.270 nan 0.000 0.402 26 P HA -0.128 nan 4.420 nan 0.000 0.220 26 P C 0.385 177.650 177.300 -0.058 0.000 1.148 26 P CA 1.136 64.196 63.100 -0.066 0.000 0.803 26 P CB 0.334 32.001 31.700 -0.054 0.000 0.782 27 D N -2.441 117.921 120.400 -0.064 0.000 2.369 27 D HA 0.072 4.718 4.640 0.009 0.000 0.211 27 D C 0.547 176.815 176.300 -0.055 0.000 1.077 27 D CA 0.281 54.249 54.000 -0.052 0.000 0.842 27 D CB -0.201 40.571 40.800 -0.047 0.000 0.947 27 D HN 0.168 nan 8.370 nan 0.000 0.509 28 M N 0.108 119.667 119.600 -0.069 0.000 2.644 28 M HA 0.455 4.940 4.480 0.009 0.000 0.304 28 M C -0.885 175.379 176.300 -0.060 0.000 1.215 28 M CA -0.645 54.616 55.300 -0.065 0.000 0.871 28 M CB 3.168 35.716 32.600 -0.087 0.000 1.740 28 M HN -0.263 nan 8.290 nan 0.000 0.464 29 E N 0.967 121.139 120.200 -0.047 0.000 2.292 29 E HA 0.459 4.814 4.350 0.009 0.000 0.272 29 E C -1.516 175.064 176.600 -0.034 0.000 0.881 29 E CA -0.840 55.537 56.400 -0.039 0.000 0.754 29 E CB 3.176 32.858 29.700 -0.030 0.000 1.201 29 E HN 0.321 nan 8.360 nan 0.000 0.425 30 V N 4.220 124.116 119.914 -0.030 0.000 2.408 30 V HA 0.135 4.260 4.120 0.009 0.000 0.267 30 V C 1.004 177.085 176.094 -0.020 0.000 1.047 30 V CA 0.056 62.342 62.300 -0.025 0.000 0.937 30 V CB 0.272 32.083 31.823 -0.020 0.000 0.999 30 V HN 0.689 nan 8.190 nan 0.000 0.472 31 I N 1.679 122.237 120.570 -0.021 0.000 4.082 31 I HA 0.730 4.906 4.170 0.009 0.000 0.337 31 I C 0.705 176.813 176.117 -0.015 0.000 1.352 31 I CA 0.127 61.417 61.300 -0.016 0.000 1.097 31 I CB 0.638 38.630 38.000 -0.014 0.000 1.048 31 I HN 0.619 nan 8.210 nan 0.000 0.393 32 G N 0.891 109.676 108.800 -0.024 0.000 2.547 32 G HA2 0.518 4.483 3.960 0.009 0.000 0.291 32 G HA3 0.518 4.483 3.960 0.009 0.000 0.291 32 G C -1.159 173.707 174.900 -0.057 0.000 1.471 32 G CA 0.040 45.123 45.100 -0.029 0.000 0.798 32 G HN 0.221 nan 8.290 nan 0.000 0.504 33 T N -2.409 112.097 114.554 -0.079 0.000 2.900 33 T HA 0.946 5.301 4.350 0.009 0.000 0.303 33 T C -0.423 174.138 174.700 -0.231 0.000 1.142 33 T CA -0.015 61.984 62.100 -0.168 0.000 1.007 33 T CB 1.946 70.694 68.868 -0.199 0.000 1.156 33 T HN 2.261 nan 8.240 nan 0.000 0.490 34 A N 1.060 123.667 122.820 -0.355 0.000 2.539 34 A HA 0.730 5.056 4.320 0.009 0.000 0.296 34 A C -1.112 176.171 177.584 -0.502 0.000 1.073 34 A CA -0.941 50.904 52.037 -0.320 0.000 0.700 34 A CB 1.022 19.951 19.000 -0.118 0.000 1.296 34 A HN 0.909 nan 8.150 nan 0.000 0.405 35 Y N 0.591 120.900 120.300 0.015 0.000 2.531 35 Y HA 0.236 4.792 4.550 0.009 0.000 0.249 35 Y C 0.583 176.494 175.900 0.019 0.000 1.168 35 Y CA 0.194 58.303 58.100 0.015 0.000 1.226 35 Y CB 0.377 38.844 38.460 0.012 0.000 1.177 35 Y HN 0.855 nan 8.280 nan 0.000 0.527 36 N N -2.836 115.926 118.700 0.102 0.000 3.046 36 N HA 0.323 5.068 4.740 0.009 0.000 0.243 36 N C 0.761 176.305 175.510 0.056 0.000 1.452 36 N CA -0.340 52.761 53.050 0.086 0.000 0.882 36 N CB 0.471 39.017 38.487 0.098 0.000 1.425 36 N HN -0.078 nan 8.380 nan 0.000 0.517 37 G N -0.459 108.376 108.800 0.059 0.000 2.418 37 G HA2 -0.334 3.631 3.960 0.009 0.000 0.217 37 G HA3 -0.334 3.631 3.960 0.009 0.000 0.217 37 G C 1.024 175.956 174.900 0.054 0.000 1.158 37 G CA 1.352 46.479 45.100 0.045 0.000 0.771 37 G HN 0.829 nan 8.290 nan 0.000 0.545 38 Q N 0.086 119.931 119.800 0.075 0.000 2.084 38 Q HA -0.118 4.227 4.340 0.009 0.000 0.202 38 Q C 1.650 177.691 176.000 0.069 0.000 0.978 38 Q CA 1.681 57.532 55.803 0.079 0.000 0.844 38 Q CB -0.375 28.416 28.738 0.087 0.000 0.898 38 Q HN 0.265 nan 8.270 nan 0.000 0.426 39 D N 0.724 121.161 120.400 0.062 0.000 2.144 39 D HA -0.113 4.532 4.640 0.009 0.000 0.200 39 D C 2.038 178.361 176.300 0.038 0.000 0.978 39 D CA 1.081 55.114 54.000 0.054 0.000 0.833 39 D CB -0.600 40.236 40.800 0.060 0.000 0.961 39 D HN 0.379 nan 8.370 nan 0.000 0.470 40 C N 0.485 119.796 119.300 0.020 0.000 2.413 40 C HA -0.115 4.350 4.460 0.009 0.000 0.276 40 C C 2.749 177.751 174.990 0.020 0.000 1.248 40 C CA 0.544 59.560 59.018 -0.003 0.000 1.742 40 C CB -1.227 26.499 27.740 -0.024 0.000 2.017 40 C HN 0.283 nan 8.230 nan 0.000 0.481 41 L N 0.329 121.585 121.223 0.056 0.000 2.093 41 L HA -0.171 4.174 4.340 0.009 0.000 0.208 41 L C 2.829 179.836 176.870 0.228 0.000 1.085 41 L CA 1.891 56.821 54.840 0.150 0.000 0.755 41 L CB -0.850 41.321 42.059 0.186 0.000 0.904 41 L HN 0.507 nan 8.230 nan 0.000 0.435 42 Q N 0.245 120.126 119.800 0.135 0.000 2.084 42 Q HA -0.278 4.067 4.340 0.009 0.000 0.202 42 Q C 2.351 178.411 176.000 0.101 0.000 0.978 42 Q CA 1.961 57.829 55.803 0.109 0.000 0.844 42 Q CB -0.107 28.674 28.738 0.071 0.000 0.898 42 Q HN 0.503 nan 8.270 nan 0.000 0.426 43 M N 0.078 119.722 119.600 0.073 0.000 2.108 43 M HA -0.198 4.288 4.480 0.009 0.000 0.261 43 M C 1.706 178.050 176.300 0.074 0.000 1.066 43 M CA 1.484 56.815 55.300 0.053 0.000 1.107 43 M CB -0.036 32.573 32.600 0.016 0.000 1.356 43 M HN 0.293 nan 8.290 nan 0.000 0.406 44 L N -0.051 121.234 121.223 0.103 0.000 2.201 44 L HA -0.154 4.191 4.340 0.009 0.000 0.212 44 L C 2.174 179.221 176.870 0.295 0.000 1.105 44 L CA 1.189 56.105 54.840 0.126 0.000 0.775 44 L CB -0.680 41.361 42.059 -0.030 0.000 0.913 44 L HN 0.405 nan 8.230 nan 0.000 0.440 45 E N 0.109 120.521 120.200 0.353 0.000 2.153 45 E HA -0.216 4.139 4.350 0.009 0.000 0.194 45 E C 1.891 178.552 176.600 0.102 0.000 0.988 45 E CA 1.200 57.728 56.400 0.213 0.000 0.811 45 E CB 0.121 29.869 29.700 0.080 0.000 0.746 45 E HN 0.581 nan 8.360 nan 0.000 0.466 46 E N 0.086 120.335 120.200 0.081 0.000 2.166 46 E HA 0.006 4.361 4.350 0.009 0.000 0.192 46 E C 1.619 178.239 176.600 0.032 0.000 0.967 46 E CA 0.472 56.897 56.400 0.042 0.000 0.840 46 E CB 0.277 29.997 29.700 0.032 0.000 0.795 46 E HN 0.027 nan 8.360 nan 0.000 0.470 47 K N 0.462 120.886 120.400 0.040 0.000 2.354 47 K HA 0.197 4.523 4.320 0.009 0.000 0.194 47 K C -0.082 176.527 176.600 0.015 0.000 1.045 47 K CA -0.112 56.187 56.287 0.019 0.000 1.026 47 K CB 0.573 33.080 32.500 0.012 0.000 0.866 47 K HN -0.049 nan 8.250 nan 0.000 0.530 48 R N 2.026 122.548 120.500 0.036 0.000 2.965 48 R HA -0.124 4.221 4.340 0.009 0.000 0.245 48 R C -2.403 173.907 176.300 0.017 0.000 0.861 48 R CA 0.027 56.148 56.100 0.034 0.000 0.614 48 R CB -1.670 28.623 30.300 -0.011 0.000 1.229 48 R HN 0.311 nan 8.270 nan 0.000 0.503 49 P HA 0.051 nan 4.420 nan 0.000 0.274 49 P C 0.092 177.396 177.300 0.006 0.000 1.246 49 P CA -0.305 62.794 63.100 -0.001 0.000 0.795 49 P CB 0.666 32.357 31.700 -0.014 0.000 1.006 50 D N -0.067 120.333 120.400 0.001 0.000 2.162 50 D HA 0.036 4.681 4.640 0.009 0.000 0.203 50 D C 0.598 176.894 176.300 -0.008 0.000 0.967 50 D CA 1.442 55.445 54.000 0.003 0.000 0.840 50 D CB 0.287 41.085 40.800 -0.003 0.000 0.972 50 D HN 0.240 nan 8.370 nan 0.000 0.482 51 I N 1.191 121.751 120.570 -0.018 0.000 2.533 51 I HA 0.240 4.415 4.170 0.009 0.000 0.290 51 I C -0.782 175.315 176.117 -0.033 0.000 1.056 51 I CA -0.894 60.390 61.300 -0.026 0.000 1.057 51 I CB 2.423 40.405 38.000 -0.030 0.000 1.240 51 I HN -0.181 nan 8.210 nan 0.000 0.423 52 L N 7.225 128.425 121.223 -0.038 0.000 2.325 52 L HA 0.541 4.886 4.340 0.009 0.000 0.281 52 L C -1.150 175.699 176.870 -0.036 0.000 1.004 52 L CA -0.224 54.589 54.840 -0.045 0.000 0.823 52 L CB 1.313 43.335 42.059 -0.062 0.000 1.236 52 L HN 0.395 nan 8.230 nan 0.000 0.415 53 L N 6.171 127.373 121.223 -0.036 0.000 2.260 53 L HA 0.439 4.785 4.340 0.009 0.000 0.289 53 L C -0.775 176.084 176.870 -0.019 0.000 1.057 53 L CA -0.482 54.344 54.840 -0.023 0.000 0.811 53 L CB 1.239 43.279 42.059 -0.032 0.000 1.184 53 L HN 0.527 nan 8.230 nan 0.000 0.429 54 L N 3.498 124.720 121.223 -0.001 0.000 2.385 54 L HA 0.470 4.815 4.340 0.009 0.000 0.273 54 L C -0.409 176.470 176.870 0.014 0.000 0.990 54 L CA -0.287 54.550 54.840 -0.006 0.000 0.821 54 L CB 1.772 43.822 42.059 -0.016 0.000 1.279 54 L HN 0.361 nan 8.230 nan 0.000 0.412 55 D N 3.290 123.697 120.400 0.011 0.000 2.417 55 D HA -0.026 4.620 4.640 0.009 0.000 0.250 55 D C 1.113 177.424 176.300 0.018 0.000 1.166 55 D CA 0.231 54.244 54.000 0.022 0.000 0.881 55 D CB 0.934 41.746 40.800 0.020 0.000 1.164 55 D HN 0.634 nan 8.370 nan 0.000 0.467 56 I N 4.880 125.462 120.570 0.020 0.000 2.315 56 I HA -0.050 4.125 4.170 0.009 0.000 0.248 56 I C 0.379 176.497 176.117 0.002 0.000 1.117 56 I CA 0.986 62.291 61.300 0.008 0.000 1.404 56 I CB 0.194 38.194 38.000 -0.000 0.000 1.071 56 I HN 0.365 nan 8.210 nan 0.000 0.419 57 I N 1.771 122.344 120.570 0.006 0.000 2.436 57 I HA 0.385 4.560 4.170 0.009 0.000 0.289 57 I C -0.586 175.542 176.117 0.018 0.000 1.010 57 I CA -0.242 61.061 61.300 0.006 0.000 1.098 57 I CB 1.301 39.301 38.000 0.001 0.000 1.266 57 I HN 0.091 nan 8.210 nan 0.000 0.434 58 M N 7.127 126.742 119.600 0.024 0.000 2.484 58 M HA 0.427 4.912 4.480 0.009 0.000 0.289 58 M C -2.629 173.700 176.300 0.048 0.000 1.206 58 M CA -1.594 53.730 55.300 0.039 0.000 0.892 58 M CB 3.059 35.686 32.600 0.046 0.000 1.712 58 M HN 0.185 nan 8.290 nan 0.000 0.462 59 P HA 0.056 nan 4.420 nan 0.000 0.268 59 P C -0.104 177.282 177.300 0.144 0.000 1.208 59 P CA 0.637 63.786 63.100 0.082 0.000 0.777 59 P CB 0.490 32.233 31.700 0.072 0.000 0.875 60 H N 0.254 119.331 119.070 0.013 0.000 4.988 60 H HA -0.253 4.309 4.556 0.009 0.000 0.062 60 H C -0.531 174.805 175.328 0.014 0.000 0.573 60 H CA 2.130 58.186 56.048 0.013 0.000 0.989 60 H CB -1.458 28.313 29.762 0.016 0.000 0.461 60 H HN 0.329 nan 8.280 nan 0.000 0.781 61 L N 3.042 124.279 121.223 0.024 0.000 2.427 61 L HA 0.355 4.700 4.340 0.009 0.000 0.264 61 L C -0.697 176.180 176.870 0.010 0.000 0.989 61 L CA -0.163 54.659 54.840 -0.030 0.000 0.865 61 L CB 0.844 42.915 42.059 0.020 0.000 1.209 61 L HN 0.523 nan 8.230 nan 0.000 0.430 62 D N 2.120 122.514 120.400 -0.009 0.000 2.478 62 D HA 0.308 4.953 4.640 0.009 0.000 0.269 62 D C 1.188 177.486 176.300 -0.004 0.000 1.232 62 D CA 0.025 54.026 54.000 0.001 0.000 1.059 62 D CB 0.586 41.383 40.800 -0.004 0.000 1.104 62 D HN 0.386 nan 8.370 nan 0.000 0.566 63 G N -0.831 107.967 108.800 -0.003 0.000 2.422 63 G HA2 -0.191 3.774 3.960 0.009 0.000 0.218 63 G HA3 -0.191 3.774 3.960 0.009 0.000 0.218 63 G C 1.310 176.202 174.900 -0.012 0.000 1.140 63 G CA 0.745 45.842 45.100 -0.006 0.000 0.775 63 G HN 0.393 nan 8.290 nan 0.000 0.545 64 L N 1.197 122.412 121.223 -0.013 0.000 2.093 64 L HA 0.262 4.608 4.340 0.009 0.000 0.208 64 L C 2.964 179.824 176.870 -0.017 0.000 1.085 64 L CA 1.856 56.686 54.840 -0.015 0.000 0.755 64 L CB -0.560 41.489 42.059 -0.018 0.000 0.904 64 L HN 0.210 nan 8.230 nan 0.000 0.435 65 A N -1.305 121.503 122.820 -0.019 0.000 1.930 65 A HA -0.101 4.224 4.320 0.009 0.000 0.217 65 A C 2.239 179.815 177.584 -0.012 0.000 1.175 65 A CA 1.698 53.723 52.037 -0.020 0.000 0.627 65 A CB -0.951 18.029 19.000 -0.034 0.000 0.815 65 A HN 0.265 nan 8.150 nan 0.000 0.443 66 V N -0.153 119.752 119.914 -0.015 0.000 2.295 66 V HA -0.242 3.883 4.120 0.009 0.000 0.246 66 V C 2.501 178.569 176.094 -0.042 0.000 1.049 66 V CA 1.996 64.283 62.300 -0.022 0.000 1.024 66 V CB -0.797 31.008 31.823 -0.030 0.000 0.648 66 V HN 0.606 nan 8.190 nan 0.000 0.447 67 L N 0.278 121.477 121.223 -0.039 0.000 2.046 67 L HA -0.168 4.178 4.340 0.009 0.000 0.208 67 L C 2.385 179.237 176.870 -0.030 0.000 1.077 67 L CA 1.931 56.743 54.840 -0.047 0.000 0.747 67 L CB -0.779 41.262 42.059 -0.029 0.000 0.896 67 L HN 0.375 nan 8.230 nan 0.000 0.432 68 E N -0.639 119.554 120.200 -0.012 0.000 2.110 68 E HA -0.236 4.119 4.350 0.009 0.000 0.193 68 E C 2.266 178.882 176.600 0.026 0.000 0.988 68 E CA 1.258 57.661 56.400 0.004 0.000 0.804 68 E CB -0.108 29.593 29.700 0.002 0.000 0.745 68 E HN 0.540 nan 8.360 nan 0.000 0.458 69 R N 0.291 120.811 120.500 0.033 0.000 2.092 69 R HA -0.040 4.305 4.340 0.009 0.000 0.231 69 R C 2.422 178.816 176.300 0.157 0.000 1.119 69 R CA 0.763 56.921 56.100 0.097 0.000 0.970 69 R CB -0.192 30.174 30.300 0.110 0.000 0.864 69 R HN 0.197 nan 8.270 nan 0.000 0.440 70 I N 0.586 121.151 120.570 -0.009 0.000 2.226 70 I HA -0.272 3.904 4.170 0.009 0.000 0.245 70 I C 2.343 178.485 176.117 0.043 0.000 1.100 70 I CA 1.249 62.451 61.300 -0.164 0.000 1.374 70 I CB -0.163 37.647 38.000 -0.316 0.000 1.057 70 I HN 0.099 nan 8.210 nan 0.000 0.413 71 R N 0.671 121.188 120.500 0.029 0.000 2.115 71 R HA 0.040 4.386 4.340 0.009 0.000 0.226 71 R C 2.126 178.470 176.300 0.073 0.000 1.100 71 R CA 1.343 57.468 56.100 0.041 0.000 0.980 71 R CB -0.521 29.788 30.300 0.015 0.000 0.875 71 R HN 0.339 nan 8.270 nan 0.000 0.445 72 A N -0.180 122.692 122.820 0.087 0.000 2.132 72 A HA 0.159 4.484 4.320 0.009 0.000 0.213 72 A C 1.811 179.451 177.584 0.093 0.000 1.154 72 A CA 1.157 53.239 52.037 0.074 0.000 0.753 72 A CB 0.106 19.139 19.000 0.055 0.000 0.826 72 A HN 0.376 nan 8.150 nan 0.000 0.469 73 G N -2.074 106.828 108.800 0.170 0.000 3.342 73 G HA2 0.428 4.393 3.960 0.009 0.000 0.252 73 G HA3 0.428 4.393 3.960 0.009 0.000 0.252 73 G C -0.212 174.724 174.900 0.060 0.000 1.011 73 G CA -0.149 45.012 45.100 0.102 0.000 0.869 73 G HN 0.178 nan 8.290 nan 0.000 0.514 74 F N 0.689 120.645 119.950 0.011 0.000 2.443 74 F HA 0.430 4.962 4.527 0.009 0.000 0.335 74 F C 1.293 177.103 175.800 0.016 0.000 1.104 74 F CA -1.184 56.829 58.000 0.022 0.000 1.013 74 F CB 2.306 41.322 39.000 0.028 0.000 1.136 74 F HN 0.103 nan 8.300 nan 0.000 0.470 75 E N 1.420 121.724 120.200 0.173 0.000 2.122 75 E HA -0.079 4.277 4.350 0.009 0.000 0.190 75 E C -0.061 176.571 176.600 0.054 0.000 0.977 75 E CA 0.614 57.073 56.400 0.099 0.000 0.820 75 E CB 0.142 29.902 29.700 0.100 0.000 0.770 75 E HN 0.495 nan 8.360 nan 0.000 0.462 76 H N 1.022 120.173 119.070 0.136 0.000 2.504 76 H HA 0.311 4.872 4.556 0.008 0.000 0.322 76 H C -0.789 174.611 175.328 0.120 0.000 1.055 76 H CA -0.294 55.818 56.048 0.106 0.000 1.231 76 H CB 1.262 31.077 29.762 0.088 0.000 1.417 76 H HN 0.185 nan 8.280 nan 0.000 0.472 77 Q N 4.258 124.105 119.800 0.078 0.000 2.353 77 Q HA 0.330 4.675 4.340 0.009 0.000 0.268 77 Q C -2.217 173.791 176.000 0.013 0.000 1.045 77 Q CA -1.978 53.838 55.803 0.021 0.000 0.811 77 Q CB 2.681 31.411 28.738 -0.014 0.000 1.305 77 Q HN 0.520 nan 8.270 nan 0.000 0.447 78 P HA 0.119 nan 4.420 nan 0.000 0.276 78 P C -0.830 176.453 177.300 -0.028 0.000 1.244 78 P CA -0.538 62.553 63.100 -0.016 0.000 0.801 78 P CB 0.745 32.421 31.700 -0.040 0.000 1.006 79 N N 0.356 119.045 118.700 -0.019 0.000 2.475 79 N HA 0.146 4.891 4.740 0.009 0.000 0.267 79 N C -0.452 175.042 175.510 -0.026 0.000 1.169 79 N CA 0.005 53.043 53.050 -0.020 0.000 0.947 79 N CB 0.521 38.998 38.487 -0.016 0.000 1.061 79 N HN 0.140 nan 8.380 nan 0.000 0.466 80 V N 4.402 124.302 119.914 -0.024 0.000 2.427 80 V HA 0.429 4.554 4.120 0.009 0.000 0.286 80 V C 0.545 176.639 176.094 0.000 0.000 1.034 80 V CA -0.616 61.671 62.300 -0.021 0.000 0.893 80 V CB 1.189 32.995 31.823 -0.029 0.000 0.982 80 V HN 0.437 nan 8.190 nan 0.000 0.452 81 I N 5.637 126.211 120.570 0.007 0.000 2.382 81 I HA 0.368 4.544 4.170 0.009 0.000 0.286 81 I C -0.158 175.999 176.117 0.067 0.000 1.002 81 I CA -0.483 60.839 61.300 0.035 0.000 1.135 81 I CB 1.626 39.634 38.000 0.014 0.000 1.288 81 I HN 0.403 nan 8.210 nan 0.000 0.448 82 M N 6.745 126.413 119.600 0.113 0.000 2.228 82 M HA 0.295 4.781 4.480 0.009 0.000 0.351 82 M C -0.314 176.081 176.300 0.159 0.000 1.233 82 M CA -0.178 55.191 55.300 0.114 0.000 1.129 82 M CB 0.410 33.079 32.600 0.115 0.000 1.604 82 M HN 0.407 nan 8.290 nan 0.000 0.457 83 L N 3.302 124.599 121.223 0.123 0.000 2.283 83 L HA 0.286 4.632 4.340 0.009 0.000 0.287 83 L C 0.100 177.032 176.870 0.102 0.000 1.073 83 L CA -0.132 54.800 54.840 0.153 0.000 0.822 83 L CB 0.271 42.395 42.059 0.109 0.000 1.186 83 L HN 0.678 nan 8.230 nan 0.000 0.436 84 T N 2.714 117.327 114.554 0.098 0.000 2.792 84 T HA 0.653 5.008 4.350 0.009 0.000 0.280 84 T C 0.086 174.786 174.700 -0.001 0.000 0.990 84 T CA -0.470 61.645 62.100 0.025 0.000 0.960 84 T CB 1.793 70.657 68.868 -0.005 0.000 0.939 84 T HN 0.634 nan 8.240 nan 0.000 0.439 85 A N 2.598 125.418 122.820 -0.001 0.000 2.269 85 A HA 0.793 5.118 4.320 0.009 0.000 0.327 85 A C -0.263 177.343 177.584 0.037 0.000 1.112 85 A CA -0.805 51.246 52.037 0.023 0.000 0.865 85 A CB 0.382 19.401 19.000 0.033 0.000 1.227 85 A HN 0.818 nan 8.150 nan 0.000 0.498 86 F N 0.882 120.796 119.950 -0.060 0.000 2.623 86 F HA 0.339 4.871 4.527 0.008 0.000 0.386 86 F C 1.464 177.236 175.800 -0.047 0.000 1.068 86 F CA 1.912 59.880 58.000 -0.054 0.000 1.265 86 F CB 0.238 39.213 39.000 -0.042 0.000 1.026 86 F HN 1.281 nan 8.300 nan 0.000 0.568 87 G N 4.076 112.522 108.800 -0.589 0.000 2.217 87 G HA2 -0.323 3.642 3.960 0.009 0.000 0.246 87 G HA3 -0.323 3.642 3.960 0.009 0.000 0.246 87 G C 0.701 175.480 174.900 -0.202 0.000 0.990 87 G CA 0.410 45.292 45.100 -0.363 0.000 0.627 87 G HN 0.656 nan 8.290 nan 0.000 0.522 88 Q N -0.142 119.561 119.800 -0.163 0.000 2.220 88 Q HA 0.303 4.648 4.340 0.009 0.000 0.205 88 Q C 1.712 177.620 176.000 -0.153 0.000 0.865 88 Q CA 0.425 56.156 55.803 -0.120 0.000 0.960 88 Q CB 0.280 28.976 28.738 -0.070 0.000 1.097 88 Q HN 0.590 nan 8.270 nan 0.000 0.493 89 E N 1.333 121.408 120.200 -0.208 0.000 2.077 89 E HA -0.189 4.166 4.350 0.009 0.000 0.193 89 E C 1.264 177.743 176.600 -0.202 0.000 0.989 89 E CA 1.240 57.495 56.400 -0.242 0.000 0.800 89 E CB 0.003 29.545 29.700 -0.265 0.000 0.746 89 E HN 0.288 nan 8.360 nan 0.000 0.452 90 D N 0.247 120.550 120.400 -0.161 0.000 2.149 90 D HA -0.129 4.516 4.640 0.009 0.000 0.198 90 D C 1.948 178.186 176.300 -0.103 0.000 0.990 90 D CA 1.257 55.183 54.000 -0.123 0.000 0.839 90 D CB 0.007 40.746 40.800 -0.102 0.000 0.948 90 D HN 0.078 nan 8.370 nan 0.000 0.460 91 V N 1.207 121.063 119.914 -0.096 0.000 2.548 91 V HA -0.165 3.960 4.120 0.009 0.000 0.249 91 V C 2.524 178.573 176.094 -0.075 0.000 1.055 91 V CA 1.488 63.744 62.300 -0.073 0.000 1.065 91 V CB -0.732 31.055 31.823 -0.059 0.000 0.681 91 V HN 0.169 nan 8.190 nan 0.000 0.462 92 T N -0.255 114.234 114.554 -0.107 0.000 2.788 92 T HA -0.253 4.102 4.350 0.009 0.000 0.268 92 T C 1.937 176.574 174.700 -0.106 0.000 1.044 92 T CA 1.765 63.796 62.100 -0.115 0.000 1.139 92 T CB -0.223 68.517 68.868 -0.214 0.000 0.867 92 T HN 0.480 nan 8.240 nan 0.000 0.454 93 K N 1.084 121.408 120.400 -0.125 0.000 2.152 93 K HA -0.121 4.204 4.320 0.009 0.000 0.206 93 K C 2.166 178.739 176.600 -0.045 0.000 1.048 93 K CA 1.148 57.381 56.287 -0.090 0.000 0.933 93 K CB 0.018 32.462 32.500 -0.093 0.000 0.721 93 K HN 0.236 nan 8.250 nan 0.000 0.447 94 K N -0.121 120.253 120.400 -0.042 0.000 2.057 94 K HA -0.109 4.216 4.320 0.009 0.000 0.207 94 K C 2.151 178.742 176.600 -0.014 0.000 1.049 94 K CA 1.191 57.463 56.287 -0.026 0.000 0.931 94 K CB -0.128 32.355 32.500 -0.028 0.000 0.714 94 K HN 0.193 nan 8.250 nan 0.000 0.440 95 A N 1.182 123.995 122.820 -0.013 0.000 1.969 95 A HA -0.096 4.229 4.320 0.009 0.000 0.218 95 A C 2.336 179.934 177.584 0.023 0.000 1.169 95 A CA 1.180 53.219 52.037 0.004 0.000 0.635 95 A CB -0.500 18.507 19.000 0.011 0.000 0.810 95 A HN 0.066 nan 8.150 nan 0.000 0.445 96 V N 0.269 120.204 119.914 0.035 0.000 2.515 96 V HA -0.235 3.891 4.120 0.009 0.000 0.250 96 V C 2.241 178.355 176.094 0.034 0.000 1.058 96 V CA 2.036 64.373 62.300 0.062 0.000 1.064 96 V CB -0.813 31.063 31.823 0.089 0.000 0.675 96 V HN 0.636 nan 8.190 nan 0.000 0.461 97 E N 0.159 120.368 120.200 0.015 0.000 2.204 97 E HA -0.124 4.232 4.350 0.009 0.000 0.195 97 E C 1.757 178.361 176.600 0.007 0.000 0.990 97 E CA 0.911 57.316 56.400 0.008 0.000 0.821 97 E CB -0.095 29.604 29.700 -0.001 0.000 0.750 97 E HN 0.524 nan 8.360 nan 0.000 0.477 98 L N -0.444 120.783 121.223 0.007 0.000 2.629 98 L HA 0.199 4.544 4.340 0.009 0.000 0.230 98 L C 1.253 178.126 176.870 0.006 0.000 1.151 98 L CA 0.284 55.126 54.840 0.004 0.000 0.924 98 L CB 0.222 42.281 42.059 -0.000 0.000 1.137 98 L HN 0.280 nan 8.230 nan 0.000 0.457 99 G N -0.282 108.526 108.800 0.014 0.000 2.179 99 G HA2 -0.230 3.735 3.960 0.009 0.000 0.220 99 G HA3 -0.230 3.735 3.960 0.009 0.000 0.220 99 G C 0.413 175.323 174.900 0.017 0.000 0.990 99 G CA -0.077 45.030 45.100 0.013 0.000 0.646 99 G HN 0.464 nan 8.290 nan 0.000 0.517 100 A N 0.118 122.954 122.820 0.027 0.000 2.313 100 A HA 0.851 5.176 4.320 0.009 0.000 0.261 100 A C 0.976 178.598 177.584 0.064 0.000 1.090 100 A CA 1.048 53.106 52.037 0.035 0.000 0.807 100 A CB 0.606 19.632 19.000 0.043 0.000 1.055 100 A HN 1.932 nan 8.150 nan 0.000 0.492 101 S N -0.981 114.751 115.700 0.054 0.000 2.776 101 S HA 0.892 5.367 4.470 0.009 0.000 0.306 101 S C -0.637 174.031 174.600 0.113 0.000 1.114 101 S CA -0.151 58.071 58.200 0.036 0.000 0.973 101 S CB 0.958 64.125 63.200 -0.056 0.000 1.250 101 S HN 1.565 nan 8.310 nan 0.000 0.549 102 Y N -2.188 118.146 120.300 0.056 0.000 2.638 102 Y HA 0.817 5.374 4.550 0.010 0.000 0.335 102 Y C -1.658 174.334 175.900 0.154 0.000 1.155 102 Y CA -1.885 56.260 58.100 0.074 0.000 1.046 102 Y CB 0.952 39.431 38.460 0.031 0.000 1.303 102 Y HN 0.748 nan 8.280 nan 0.000 0.460 103 F N 3.352 123.394 119.950 0.152 0.000 2.562 103 F HA 0.653 5.184 4.527 0.007 0.000 0.319 103 F C -1.558 174.340 175.800 0.163 0.000 1.154 103 F CA -1.437 56.608 58.000 0.074 0.000 0.931 103 F CB 1.172 40.175 39.000 0.006 0.000 1.198 103 F HN 0.494 nan 8.300 nan 0.000 0.444 104 I N 7.083 127.371 120.570 -0.470 0.000 2.436 104 I HA 0.109 4.284 4.170 0.009 0.000 0.289 104 I C -0.443 175.275 176.117 -0.666 0.000 1.083 104 I CA -0.367 60.717 61.300 -0.360 0.000 1.372 104 I CB 0.773 38.651 38.000 -0.204 0.000 1.408 104 I HN 0.467 nan 8.210 nan 0.000 0.516 105 L N 9.392 130.443 121.223 -0.286 0.000 2.270 105 L HA 0.252 4.598 4.340 0.009 0.000 0.286 105 L C 0.392 177.207 176.870 -0.092 0.000 1.059 105 L CA -0.261 54.497 54.840 -0.136 0.000 0.839 105 L CB -0.065 42.019 42.059 0.042 0.000 1.221 105 L HN 0.383 nan 8.230 nan 0.000 0.431 106 K N 5.887 126.226 120.400 -0.102 0.000 2.185 106 K HA 0.353 4.678 4.320 0.009 0.000 0.271 106 K C -1.658 174.880 176.600 -0.103 0.000 1.013 106 K CA -1.403 54.844 56.287 -0.066 0.000 0.943 106 K CB 0.235 32.713 32.500 -0.036 0.000 0.998 106 K HN 0.388 nan 8.250 nan 0.000 0.468 107 P HA -0.074 nan 4.420 nan 0.000 0.218 107 P C -0.362 176.506 177.300 -0.719 0.000 1.149 107 P CA 1.142 63.980 63.100 -0.437 0.000 0.817 107 P CB 0.222 31.631 31.700 -0.485 0.000 0.785 108 F N -0.493 119.449 119.950 -0.014 0.000 2.576 108 F HA 0.330 4.862 4.527 0.008 0.000 0.313 108 F C 0.290 176.086 175.800 -0.007 0.000 1.078 108 F CA -1.282 56.712 58.000 -0.010 0.000 0.921 108 F CB 1.194 40.184 39.000 -0.016 0.000 1.232 108 F HN -0.345 nan 8.300 nan 0.000 0.459 109 D N 2.310 122.806 120.400 0.160 0.000 2.336 109 D HA 0.177 4.822 4.640 0.009 0.000 0.249 109 D C 0.312 176.666 176.300 0.091 0.000 1.213 109 D CA 0.141 54.195 54.000 0.090 0.000 0.870 109 D CB 1.174 42.005 40.800 0.053 0.000 1.076 109 D HN 0.509 nan 8.370 nan 0.000 0.483 110 M N 2.073 121.720 119.600 0.077 0.000 2.495 110 M HA 0.067 4.552 4.480 0.009 0.000 0.237 110 M C 0.525 176.862 176.300 0.060 0.000 1.131 110 M CA -0.025 55.313 55.300 0.065 0.000 1.032 110 M CB 0.207 32.843 32.600 0.060 0.000 1.513 110 M HN 0.308 nan 8.290 nan 0.000 0.488 111 E N 1.284 121.520 120.200 0.059 0.000 2.558 111 E HA -0.178 4.177 4.350 0.009 0.000 0.255 111 E C 0.222 176.860 176.600 0.064 0.000 0.968 111 E CA 0.565 57.001 56.400 0.061 0.000 0.939 111 E CB 0.125 29.862 29.700 0.063 0.000 0.921 111 E HN 0.468 nan 8.360 nan 0.000 0.477 112 N N 2.306 121.051 118.700 0.075 0.000 2.984 112 N HA -0.251 4.494 4.740 0.009 0.000 0.227 112 N C 0.596 176.200 175.510 0.156 0.000 0.903 112 N CA 0.982 54.096 53.050 0.107 0.000 0.995 112 N CB -1.261 37.273 38.487 0.077 0.000 1.065 112 N HN 0.439 nan 8.380 nan 0.000 0.585 113 L N 0.107 121.395 121.223 0.109 0.000 2.027 113 L HA 0.306 4.651 4.340 0.009 0.000 0.206 113 L C 2.208 179.161 176.870 0.138 0.000 1.074 113 L CA 2.582 57.485 54.840 0.104 0.000 0.745 113 L CB -1.005 41.086 42.059 0.055 0.000 0.898 113 L HN 0.281 nan 8.230 nan 0.000 0.433 114 A N -1.572 121.316 122.820 0.113 0.000 1.969 114 A HA -0.237 4.088 4.320 0.009 0.000 0.218 114 A C 2.366 180.020 177.584 0.117 0.000 1.169 114 A CA 1.417 53.508 52.037 0.090 0.000 0.635 114 A CB -1.066 17.971 19.000 0.063 0.000 0.810 114 A HN 0.740 nan 8.150 nan 0.000 0.445 115 H N -0.922 118.189 119.070 0.067 0.000 2.321 115 H HA -0.227 4.332 4.556 0.006 0.000 0.300 115 H C 2.047 177.423 175.328 0.081 0.000 1.087 115 H CA 2.282 58.369 56.048 0.064 0.000 1.319 115 H CB -0.399 29.402 29.762 0.065 0.000 1.379 115 H HN 0.732 nan 8.280 nan 0.000 0.501 116 H N 0.318 119.449 119.070 0.102 0.000 2.352 116 H HA -0.088 4.473 4.556 0.008 0.000 0.299 116 H C 2.615 177.939 175.328 -0.007 0.000 1.097 116 H CA 2.128 58.202 56.048 0.042 0.000 1.311 116 H CB -0.267 29.545 29.762 0.083 0.000 1.377 116 H HN 0.306 nan 8.280 nan 0.000 0.504 117 I N 0.172 120.812 120.570 0.117 0.000 2.163 117 I HA -0.313 3.863 4.170 0.009 0.000 0.243 117 I C 2.593 178.704 176.117 -0.011 0.000 1.085 117 I CA 1.556 62.892 61.300 0.060 0.000 1.347 117 I CB -0.316 37.720 38.000 0.060 0.000 1.044 117 I HN 0.317 nan 8.210 nan 0.000 0.408 118 R N 0.137 120.605 120.500 -0.053 0.000 2.081 118 R HA -0.234 4.111 4.340 0.009 0.000 0.235 118 R C 2.317 178.569 176.300 -0.081 0.000 1.131 118 R CA 1.549 57.616 56.100 -0.055 0.000 0.960 118 R CB -0.377 29.865 30.300 -0.098 0.000 0.856 118 R HN 0.395 nan 8.270 nan 0.000 0.436 119 Q N 0.484 120.153 119.800 -0.217 0.000 2.096 119 Q HA -0.145 4.200 4.340 0.009 0.000 0.204 119 Q C 2.033 177.935 176.000 -0.163 0.000 0.982 119 Q CA 1.651 57.321 55.803 -0.222 0.000 0.850 119 Q CB 0.082 28.637 28.738 -0.305 0.000 0.901 119 Q HN 0.134 nan 8.270 nan 0.000 0.422 120 V N -0.023 119.773 119.914 -0.196 0.000 2.295 120 V HA -0.273 3.852 4.120 0.009 0.000 0.246 120 V C 1.945 178.029 176.094 -0.017 0.000 1.049 120 V CA 2.115 64.344 62.300 -0.118 0.000 1.024 120 V CB -0.794 30.971 31.823 -0.098 0.000 0.648 120 V HN 0.517 nan 8.190 nan 0.000 0.447 121 Y N 1.821 122.068 120.300 -0.088 0.000 2.181 121 Y HA -0.137 4.417 4.550 0.008 0.000 0.288 121 Y C 2.321 178.186 175.900 -0.057 0.000 1.146 121 Y CA 1.729 59.795 58.100 -0.057 0.000 1.164 121 Y CB -0.779 37.654 38.460 -0.046 0.000 0.982 121 Y HN 0.203 nan 8.280 nan 0.000 0.515 122 G N 0.020 108.836 108.800 0.027 0.000 2.442 122 G HA2 -0.293 3.673 3.960 0.009 0.000 0.219 122 G HA3 -0.293 3.673 3.960 0.009 0.000 0.219 122 G C 1.028 175.861 174.900 -0.113 0.000 1.141 122 G CA 0.462 45.534 45.100 -0.047 0.000 0.763 122 G HN 0.296 nan 8.290 nan 0.000 0.554 123 K N 0.880 121.218 120.400 -0.102 0.000 2.480 123 K HA 0.369 4.695 4.320 0.009 0.000 0.241 123 K C -0.310 176.222 176.600 -0.113 0.000 1.261 123 K CA 0.014 56.245 56.287 -0.094 0.000 1.193 123 K CB -0.125 32.331 32.500 -0.074 0.000 1.598 123 K HN 0.229 nan 8.250 nan 0.000 0.278 124 T N 0.000 114.463 114.554 -0.151 0.000 3.816 124 T HA 0.000 4.355 4.350 0.009 0.000 0.228 124 T CA 0.000 62.009 62.100 -0.151 0.000 1.349 124 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658