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 2g4r_1_C DATA FIRST_RESID 4 DATA SEQUENCE RSARIVVVSS RAXXXXXTDD CGPIIAGWLE QHGFSSVQPQ VVADGNPVGE DATA SEQUENCE ALHDAVNAGV DVIITSGGTG ISPTDTTPEH TVAVLDYVIP GLADAIRRSG DATA SEQUENCE LXXXPTSVLS RGVCGVAGRT LIINLPGSPG GVRDGLGVLA DVLDHALEQI DATA SEQUENCE A 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.260 176.300 -0.067 0.000 0.893 4 R CA 0.000 55.923 56.100 -0.294 0.000 0.921 4 R CB 0.000 29.786 30.300 -0.856 0.000 0.687 5 S N 0.231 116.017 115.700 0.142 0.000 2.566 5 S HA 0.994 5.464 4.470 0.001 0.000 0.298 5 S C -0.054 174.761 174.600 0.358 0.000 1.083 5 S CA -0.127 58.217 58.200 0.240 0.000 0.978 5 S CB 2.117 65.389 63.200 0.119 0.000 1.073 5 S HN 2.474 nan 8.310 nan 0.000 0.491 6 A N 1.740 124.703 122.820 0.238 0.000 2.612 6 A HA 0.874 5.194 4.320 0.001 0.000 0.293 6 A C -1.249 176.359 177.584 0.040 0.000 1.075 6 A CA -1.018 51.078 52.037 0.097 0.000 0.680 6 A CB 1.418 20.363 19.000 -0.092 0.000 1.279 6 A HN 0.708 nan 8.150 nan 0.000 0.411 7 R N -0.021 120.477 120.500 -0.004 0.000 2.795 7 R HA 0.708 5.048 4.340 0.001 0.000 0.275 7 R C -1.579 174.699 176.300 -0.036 0.000 0.981 7 R CA -0.552 55.542 56.100 -0.009 0.000 0.917 7 R CB 1.745 32.043 30.300 -0.003 0.000 1.202 7 R HN 0.665 nan 8.270 nan 0.000 0.469 8 I N 1.493 122.045 120.570 -0.030 0.000 2.447 8 I HA 0.326 4.497 4.170 0.001 0.000 0.287 8 I C -0.488 175.610 176.117 -0.031 0.000 1.023 8 I CA -0.974 60.302 61.300 -0.040 0.000 1.083 8 I CB 2.286 40.265 38.000 -0.035 0.000 1.245 8 I HN 0.061 nan 8.210 nan 0.000 0.434 9 V N 7.084 126.975 119.914 -0.038 0.000 2.326 9 V HA 0.307 4.427 4.120 0.001 0.000 0.281 9 V C -0.017 176.054 176.094 -0.040 0.000 1.015 9 V CA -0.711 61.568 62.300 -0.034 0.000 0.823 9 V CB 1.697 33.501 31.823 -0.032 0.000 1.009 9 V HN 0.403 nan 8.190 nan 0.000 0.436 10 V N 6.042 125.935 119.914 -0.035 0.000 2.368 10 V HA 0.275 4.396 4.120 0.001 0.000 0.266 10 V C 0.154 176.226 176.094 -0.036 0.000 1.045 10 V CA -0.426 61.852 62.300 -0.036 0.000 0.899 10 V CB 1.608 33.413 31.823 -0.030 0.000 1.006 10 V HN 0.623 nan 8.190 nan 0.000 0.470 11 V N 4.682 124.572 119.914 -0.040 0.000 2.334 11 V HA 0.400 4.520 4.120 0.001 0.000 0.267 11 V C 0.385 176.457 176.094 -0.038 0.000 1.040 11 V CA 0.104 62.377 62.300 -0.044 0.000 0.866 11 V CB 1.096 32.888 31.823 -0.051 0.000 1.019 11 V HN 0.833 nan 8.190 nan 0.000 0.468 12 S N 2.981 118.660 115.700 -0.035 0.000 2.561 12 S HA 0.354 4.824 4.470 0.001 0.000 0.303 12 S C 1.118 175.702 174.600 -0.027 0.000 1.110 12 S CA -0.431 57.752 58.200 -0.028 0.000 1.034 12 S CB 1.967 65.153 63.200 -0.023 0.000 1.010 12 S HN 0.662 nan 8.310 nan 0.000 0.482 13 S N 4.394 120.080 115.700 -0.024 0.000 2.399 13 S HA -0.078 4.392 4.470 0.001 0.000 0.231 13 S C 2.096 176.685 174.600 -0.018 0.000 1.022 13 S CA 0.758 58.946 58.200 -0.021 0.000 0.983 13 S CB -0.168 63.022 63.200 -0.017 0.000 0.803 13 S HN 0.674 nan 8.310 nan 0.000 0.480 14 R N 1.474 121.964 120.500 -0.016 0.000 2.117 14 R HA -0.045 4.296 4.340 0.001 0.000 0.243 14 R C 1.409 177.700 176.300 -0.014 0.000 1.143 14 R CA 0.987 57.079 56.100 -0.014 0.000 0.968 14 R CB -0.947 29.345 30.300 -0.013 0.000 0.863 14 R HN 0.438 nan 8.270 nan 0.000 0.444 22 D N 1.359 121.755 120.400 -0.007 0.000 2.365 22 D HA 0.367 5.007 4.640 0.001 0.000 0.237 22 D C 0.454 176.749 176.300 -0.007 0.000 1.190 22 D CA -0.302 53.693 54.000 -0.009 0.000 0.867 22 D CB 0.921 41.715 40.800 -0.009 0.000 1.050 22 D HN 0.464 nan 8.370 nan 0.000 0.491 23 D N 2.256 122.650 120.400 -0.010 0.000 2.240 23 D HA -0.042 4.599 4.640 0.001 0.000 0.206 23 D C 1.644 177.938 176.300 -0.010 0.000 0.963 23 D CA 0.474 54.469 54.000 -0.008 0.000 0.863 23 D CB 0.029 40.824 40.800 -0.008 0.000 0.973 23 D HN 0.454 nan 8.370 nan 0.000 0.501 24 C N 0.504 119.793 119.300 -0.017 0.000 2.505 24 C HA 0.139 4.599 4.460 0.001 0.000 0.279 24 C C 2.761 177.737 174.990 -0.022 0.000 1.316 24 C CA 0.550 59.553 59.018 -0.025 0.000 1.720 24 C CB -0.901 26.816 27.740 -0.037 0.000 2.050 24 C HN 0.402 nan 8.230 nan 0.000 0.493 25 G N 2.335 111.124 108.800 -0.019 0.000 2.529 25 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 25 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 25 G C -0.514 174.386 174.900 0.000 0.000 1.177 25 G CA 1.412 46.504 45.100 -0.014 0.000 0.773 25 G HN 0.415 nan 8.290 nan 0.000 0.573 26 P HA 0.032 nan 4.420 nan 0.000 0.219 26 P C 1.879 179.201 177.300 0.035 0.000 1.150 26 P CA 0.565 63.677 63.100 0.021 0.000 0.814 26 P CB -0.031 31.680 31.700 0.018 0.000 0.787 27 I N -1.039 119.547 120.570 0.027 0.000 2.179 27 I HA -0.225 3.945 4.170 0.001 0.000 0.242 27 I C 2.241 178.397 176.117 0.065 0.000 1.088 27 I CA 1.482 62.807 61.300 0.041 0.000 1.357 27 I CB -0.532 37.477 38.000 0.014 0.000 1.051 27 I HN -0.145 nan 8.210 nan 0.000 0.409 28 I N 0.565 121.147 120.570 0.020 0.000 2.315 28 I HA -0.260 3.911 4.170 0.001 0.000 0.248 28 I C 2.754 178.928 176.117 0.095 0.000 1.117 28 I CA 1.225 62.535 61.300 0.016 0.000 1.404 28 I CB -0.487 37.478 38.000 -0.059 0.000 1.071 28 I HN 0.174 nan 8.210 nan 0.000 0.419 29 A N 0.975 123.835 122.820 0.065 0.000 1.902 29 A HA -0.116 4.205 4.320 0.001 0.000 0.217 29 A C 2.455 180.105 177.584 0.111 0.000 1.181 29 A CA 1.878 53.958 52.037 0.071 0.000 0.623 29 A CB -1.438 17.590 19.000 0.046 0.000 0.818 29 A HN 0.448 nan 8.150 nan 0.000 0.443 30 G N -1.772 107.098 108.800 0.117 0.000 2.418 30 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 30 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 30 G C 1.412 176.423 174.900 0.185 0.000 1.158 30 G CA 1.035 46.210 45.100 0.125 0.000 0.771 30 G HN 0.685 nan 8.290 nan 0.000 0.545 31 W N 1.101 122.423 121.300 0.037 0.000 2.358 31 W HA -0.014 4.646 4.660 0.000 0.000 0.303 31 W C 2.359 178.958 176.519 0.134 0.000 1.208 31 W CA 1.234 58.623 57.345 0.073 0.000 1.274 31 W CB -0.197 29.258 29.460 -0.007 0.000 1.138 31 W HN 0.125 nan 8.180 nan 0.000 0.515 32 L N 0.317 121.739 121.223 0.332 0.000 2.046 32 L HA -0.226 4.115 4.340 0.001 0.000 0.208 32 L C 2.511 179.517 176.870 0.227 0.000 1.077 32 L CA 1.683 56.623 54.840 0.167 0.000 0.747 32 L CB -0.898 41.161 42.059 0.002 0.000 0.896 32 L HN 0.045 nan 8.230 nan 0.000 0.432 33 E N -0.114 120.178 120.200 0.153 0.000 2.077 33 E HA -0.270 4.081 4.350 0.001 0.000 0.193 33 E C 2.152 178.773 176.600 0.036 0.000 0.989 33 E CA 1.175 57.640 56.400 0.110 0.000 0.800 33 E CB -0.196 29.549 29.700 0.075 0.000 0.746 33 E HN 0.607 nan 8.360 nan 0.000 0.452 34 Q N -0.057 119.731 119.800 -0.019 0.000 2.234 34 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 34 Q C 1.020 176.836 176.000 -0.307 0.000 0.980 34 Q CA 1.171 56.886 55.803 -0.148 0.000 0.869 34 Q CB -0.145 28.490 28.738 -0.173 0.000 0.912 34 Q HN 0.422 nan 8.270 nan 0.000 0.436 35 H N -1.604 117.325 119.070 -0.235 0.000 2.505 35 H HA 0.240 4.796 4.556 0.001 0.000 0.289 35 H C 0.589 175.905 175.328 -0.020 0.000 1.052 35 H CA 0.552 56.487 56.048 -0.189 0.000 1.156 35 H CB 0.798 30.300 29.762 -0.434 0.000 1.507 35 H HN 0.386 nan 8.280 nan 0.000 0.548 36 G N -0.375 108.431 108.800 0.010 0.000 2.131 36 G HA2 -0.243 3.717 3.960 0.001 0.000 0.223 36 G HA3 -0.243 3.717 3.960 0.001 0.000 0.223 36 G C -0.186 174.567 174.900 -0.245 0.000 0.990 36 G CA -0.407 44.611 45.100 -0.136 0.000 0.671 36 G HN 0.236 nan 8.290 nan 0.000 0.521 37 F N 0.611 120.560 119.950 -0.001 0.000 2.450 37 F HA 0.672 5.200 4.527 0.000 0.000 0.328 37 F C 1.535 177.343 175.800 0.014 0.000 1.068 37 F CA 0.636 58.648 58.000 0.020 0.000 1.007 37 F CB 1.910 40.940 39.000 0.050 0.000 1.251 37 F HN 0.829 nan 8.300 nan 0.000 0.492 38 S N -0.702 115.115 115.700 0.195 0.000 4.157 38 S HA -0.263 4.208 4.470 0.001 0.000 0.624 38 S C 0.351 175.009 174.600 0.097 0.000 1.868 38 S CA -0.396 57.908 58.200 0.173 0.000 4.245 38 S CB -1.836 61.493 63.200 0.216 0.000 0.203 38 S HN 1.641 nan 8.310 nan 0.000 0.459 39 S N 0.577 116.329 115.700 0.088 0.000 3.349 39 S HA 0.010 4.480 4.470 0.001 0.000 0.437 39 S C -0.404 174.235 174.600 0.065 0.000 0.771 39 S CA 0.384 58.622 58.200 0.064 0.000 1.354 39 S CB -1.268 61.959 63.200 0.045 0.000 1.126 39 S HN 1.749 nan 8.310 nan 0.000 0.687 40 V N 6.426 126.377 119.914 0.062 0.000 2.459 40 V HA 0.460 4.580 4.120 0.001 0.000 0.295 40 V C 0.313 176.426 176.094 0.032 0.000 1.029 40 V CA -0.774 61.555 62.300 0.048 0.000 0.874 40 V CB 1.963 33.810 31.823 0.040 0.000 0.985 40 V HN 0.699 nan 8.190 nan 0.000 0.438 41 Q N 4.641 124.456 119.800 0.025 0.000 2.274 41 Q HA 0.363 4.704 4.340 0.001 0.000 0.256 41 Q C -2.457 173.549 176.000 0.009 0.000 0.927 41 Q CA -1.787 54.026 55.803 0.017 0.000 0.939 41 Q CB 1.831 30.578 28.738 0.015 0.000 1.201 41 Q HN 0.469 nan 8.270 nan 0.000 0.426 42 P HA 0.034 nan 4.420 nan 0.000 0.271 42 P C -0.957 176.340 177.300 -0.005 0.000 1.216 42 P CA 0.078 63.175 63.100 -0.004 0.000 0.771 42 P CB 0.508 32.205 31.700 -0.006 0.000 0.864 43 Q N 1.139 120.934 119.800 -0.009 0.000 2.340 43 Q HA 0.416 4.756 4.340 0.001 0.000 0.259 43 Q C -0.792 175.199 176.000 -0.016 0.000 0.964 43 Q CA -0.804 54.993 55.803 -0.010 0.000 0.900 43 Q CB 1.265 29.998 28.738 -0.008 0.000 1.228 43 Q HN 0.182 nan 8.270 nan 0.000 0.449 44 V N 3.956 123.861 119.914 -0.015 0.000 2.407 44 V HA 0.462 4.583 4.120 0.001 0.000 0.278 44 V C 0.021 176.103 176.094 -0.021 0.000 1.037 44 V CA -0.537 61.751 62.300 -0.019 0.000 0.900 44 V CB 1.111 32.924 31.823 -0.015 0.000 0.983 44 V HN 0.608 nan 8.190 nan 0.000 0.459 45 V N 2.467 122.364 119.914 -0.028 0.000 3.078 45 V HA 1.009 5.129 4.120 0.001 0.000 0.311 45 V C 0.039 176.108 176.094 -0.042 0.000 1.138 45 V CA -0.877 61.403 62.300 -0.034 0.000 1.007 45 V CB 1.748 33.548 31.823 -0.039 0.000 1.045 45 V HN 0.998 nan 8.190 nan 0.000 0.432 46 A N 1.810 124.604 122.820 -0.044 0.000 2.366 46 A HA 0.460 4.780 4.320 0.001 0.000 0.249 46 A C 0.229 177.768 177.584 -0.074 0.000 1.084 46 A CA -0.328 51.680 52.037 -0.048 0.000 0.794 46 A CB -0.202 18.774 19.000 -0.039 0.000 1.034 46 A HN 0.994 nan 8.150 nan 0.000 0.491 47 D N 0.060 120.416 120.400 -0.073 0.000 2.390 47 D HA 0.365 5.006 4.640 0.001 0.000 0.236 47 D C 1.034 177.247 176.300 -0.144 0.000 1.189 47 D CA 1.848 55.785 54.000 -0.105 0.000 0.887 47 D CB 0.489 41.251 40.800 -0.063 0.000 1.198 47 D HN 1.107 nan 8.370 nan 0.000 0.444 48 G N 1.871 110.504 108.800 -0.277 0.000 2.578 48 G HA2 -0.315 3.645 3.960 0.001 0.000 0.232 48 G HA3 -0.315 3.645 3.960 0.001 0.000 0.232 48 G C 0.852 175.523 174.900 -0.382 0.000 1.176 48 G CA 0.322 45.248 45.100 -0.289 0.000 0.968 48 G HN 0.529 nan 8.290 nan 0.000 0.583 49 N N 1.942 120.584 118.700 -0.096 0.000 2.094 49 N HA -0.050 4.690 4.740 0.001 0.000 0.191 49 N C -0.743 174.730 175.510 -0.061 0.000 1.023 49 N CA 2.228 55.266 53.050 -0.021 0.000 0.857 49 N CB -0.392 38.100 38.487 0.007 0.000 1.013 49 N HN 0.425 nan 8.380 nan 0.000 0.426 50 P HA -0.090 nan 4.420 nan 0.000 0.220 50 P C 1.120 178.379 177.300 -0.070 0.000 1.148 50 P CA 0.745 63.809 63.100 -0.060 0.000 0.803 50 P CB 0.159 31.825 31.700 -0.058 0.000 0.782 51 V N 0.002 119.827 119.914 -0.149 0.000 2.307 51 V HA -0.170 3.951 4.120 0.001 0.000 0.245 51 V C 2.639 178.721 176.094 -0.021 0.000 1.045 51 V CA 2.476 64.696 62.300 -0.134 0.000 1.024 51 V CB -1.957 29.715 31.823 -0.252 0.000 0.651 51 V HN 0.155 nan 8.190 nan 0.000 0.449 52 G N -0.058 108.759 108.800 0.029 0.000 2.513 52 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 52 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 52 G C 1.475 176.507 174.900 0.221 0.000 1.160 52 G CA 1.010 46.264 45.100 0.257 0.000 0.767 52 G HN 0.516 nan 8.290 nan 0.000 0.571 53 E N 0.763 121.019 120.200 0.094 0.000 2.072 53 E HA -0.044 4.306 4.350 0.001 0.000 0.191 53 E C 2.937 179.587 176.600 0.084 0.000 0.985 53 E CA 1.022 57.466 56.400 0.074 0.000 0.801 53 E CB -0.461 29.253 29.700 0.023 0.000 0.750 53 E HN 0.405 nan 8.360 nan 0.000 0.452 54 A N 1.321 124.171 122.820 0.050 0.000 1.897 54 A HA -0.078 4.242 4.320 0.001 0.000 0.215 54 A C 2.381 179.987 177.584 0.036 0.000 1.181 54 A CA 0.763 52.819 52.037 0.030 0.000 0.620 54 A CB -0.629 18.373 19.000 0.004 0.000 0.821 54 A HN 0.126 nan 8.150 nan 0.000 0.443 55 L N -1.338 119.912 121.223 0.044 0.000 2.017 55 L HA -0.212 4.128 4.340 0.001 0.000 0.208 55 L C 2.711 179.566 176.870 -0.026 0.000 1.073 55 L CA 1.515 56.355 54.840 0.001 0.000 0.745 55 L CB -0.834 41.221 42.059 -0.007 0.000 0.894 55 L HN 0.495 nan 8.230 nan 0.000 0.432 56 H N -0.708 118.368 119.070 0.011 0.000 2.321 56 H HA -0.208 4.349 4.556 0.001 0.000 0.300 56 H C 1.879 177.211 175.328 0.006 0.000 1.087 56 H CA 2.195 58.249 56.048 0.009 0.000 1.319 56 H CB 0.005 29.775 29.762 0.014 0.000 1.379 56 H HN 0.393 nan 8.280 nan 0.000 0.501 57 D N 0.282 120.751 120.400 0.115 0.000 2.097 57 D HA -0.107 4.533 4.640 0.001 0.000 0.195 57 D C 2.307 178.627 176.300 0.033 0.000 0.989 57 D CA 1.375 55.413 54.000 0.063 0.000 0.827 57 D CB -0.057 40.772 40.800 0.048 0.000 0.966 57 D HN 0.313 nan 8.370 nan 0.000 0.456 58 A N -0.225 122.606 122.820 0.019 0.000 1.898 58 A HA -0.097 4.224 4.320 0.001 0.000 0.216 58 A C 2.496 180.076 177.584 -0.006 0.000 1.181 58 A CA 1.521 53.562 52.037 0.005 0.000 0.620 58 A CB -0.856 18.142 19.000 -0.004 0.000 0.819 58 A HN 0.213 nan 8.150 nan 0.000 0.442 59 V N 1.098 120.993 119.914 -0.031 0.000 2.287 59 V HA -0.293 3.827 4.120 0.001 0.000 0.248 59 V C 2.312 178.395 176.094 -0.020 0.000 1.053 59 V CA 2.246 64.517 62.300 -0.048 0.000 1.027 59 V CB -1.096 30.661 31.823 -0.110 0.000 0.646 59 V HN 0.551 nan 8.190 nan 0.000 0.447 60 N N 0.826 119.526 118.700 0.001 0.000 2.104 60 N HA -0.149 4.591 4.740 0.001 0.000 0.190 60 N C 1.754 177.273 175.510 0.016 0.000 1.024 60 N CA 1.733 54.793 53.050 0.018 0.000 0.853 60 N CB -0.619 37.891 38.487 0.038 0.000 1.008 60 N HN 0.515 nan 8.380 nan 0.000 0.424 61 A N 0.009 122.838 122.820 0.016 0.000 2.172 61 A HA 0.240 4.560 4.320 0.001 0.000 0.216 61 A C 1.509 179.103 177.584 0.017 0.000 1.154 61 A CA 1.101 53.148 52.037 0.018 0.000 0.701 61 A CB -0.731 18.281 19.000 0.021 0.000 0.789 61 A HN 0.381 nan 8.150 nan 0.000 0.465 62 G N -0.442 108.365 108.800 0.011 0.000 2.221 62 G HA2 -0.121 3.839 3.960 0.001 0.000 0.265 62 G HA3 -0.121 3.839 3.960 0.001 0.000 0.265 62 G C 0.397 175.310 174.900 0.021 0.000 1.041 62 G CA 0.638 45.745 45.100 0.011 0.000 0.807 62 G HN 1.812 nan 8.290 nan 0.000 0.502 63 V N -2.895 117.035 119.914 0.027 0.000 2.963 63 V HA 0.431 4.551 4.120 0.001 0.000 0.306 63 V C 1.346 177.476 176.094 0.059 0.000 1.077 63 V CA 0.604 62.935 62.300 0.051 0.000 1.124 63 V CB 1.023 32.879 31.823 0.055 0.000 0.987 63 V HN 0.129 nan 8.190 nan 0.000 0.487 64 D N 1.771 122.233 120.400 0.104 0.000 2.097 64 D HA 0.017 4.657 4.640 0.001 0.000 0.197 64 D C 0.695 177.068 176.300 0.122 0.000 0.984 64 D CA 1.938 56.011 54.000 0.122 0.000 0.826 64 D CB 0.031 40.940 40.800 0.181 0.000 0.973 64 D HN 0.699 nan 8.370 nan 0.000 0.460 65 V N -0.544 119.452 119.914 0.138 0.000 2.925 65 V HA 0.532 4.652 4.120 0.001 0.000 0.311 65 V C -0.430 175.658 176.094 -0.010 0.000 1.104 65 V CA -1.043 61.286 62.300 0.049 0.000 0.954 65 V CB 2.673 34.501 31.823 0.007 0.000 1.022 65 V HN -0.140 nan 8.190 nan 0.000 0.427 66 I N 3.774 124.322 120.570 -0.037 0.000 2.436 66 I HA 0.560 4.730 4.170 0.001 0.000 0.289 66 I C -0.924 175.147 176.117 -0.076 0.000 1.010 66 I CA -0.481 60.787 61.300 -0.052 0.000 1.098 66 I CB 2.094 40.068 38.000 -0.044 0.000 1.266 66 I HN 0.502 nan 8.210 nan 0.000 0.434 67 I N 5.202 125.717 120.570 -0.092 0.000 2.378 67 I HA 0.335 4.505 4.170 0.001 0.000 0.291 67 I C 0.338 176.403 176.117 -0.086 0.000 0.992 67 I CA -0.341 60.894 61.300 -0.109 0.000 1.154 67 I CB 2.004 39.913 38.000 -0.152 0.000 1.315 67 I HN 0.585 nan 8.210 nan 0.000 0.448 68 T N 1.647 116.153 114.554 -0.080 0.000 2.925 68 T HA 0.634 4.984 4.350 0.001 0.000 0.285 68 T C -0.380 174.276 174.700 -0.072 0.000 1.021 68 T CA -0.761 61.300 62.100 -0.065 0.000 1.042 68 T CB 1.890 70.728 68.868 -0.050 0.000 1.037 68 T HN 0.472 nan 8.240 nan 0.000 0.481 69 S N 0.913 116.576 115.700 -0.062 0.000 2.672 69 S HA 0.724 5.194 4.470 0.001 0.000 0.291 69 S C 0.031 174.602 174.600 -0.048 0.000 1.145 69 S CA 0.505 58.668 58.200 -0.062 0.000 1.013 69 S CB 0.192 63.353 63.200 -0.065 0.000 1.017 69 S HN 2.175 nan 8.310 nan 0.000 0.487 70 G N 2.501 111.275 108.800 -0.044 0.000 2.662 70 G HA2 0.405 4.366 3.960 0.001 0.000 0.686 70 G HA3 0.405 4.366 3.960 0.001 0.000 0.686 70 G C 0.691 175.572 174.900 -0.031 0.000 1.271 70 G CA 0.272 45.351 45.100 -0.036 0.000 0.816 70 G HN 2.229 nan 8.290 nan 0.000 0.608 71 G N -1.555 107.230 108.800 -0.025 0.000 2.147 71 G HA2 0.069 4.029 3.960 0.001 0.000 0.244 71 G HA3 0.069 4.029 3.960 0.001 0.000 0.244 71 G C 1.302 176.196 174.900 -0.010 0.000 1.005 71 G CA 1.797 46.886 45.100 -0.019 0.000 0.713 71 G HN 2.617 nan 8.290 nan 0.000 0.515 72 T N -2.466 112.080 114.554 -0.013 0.000 3.069 72 T HA 0.527 4.878 4.350 0.001 0.000 0.252 72 T C 1.701 176.397 174.700 -0.006 0.000 1.053 72 T CA 1.135 63.230 62.100 -0.009 0.000 0.964 72 T CB 0.717 69.575 68.868 -0.016 0.000 1.005 72 T HN 1.184 nan 8.240 nan 0.000 0.532 73 G N 2.306 111.101 108.800 -0.007 0.000 2.580 73 G HA2 0.479 4.439 3.960 0.001 0.000 0.225 73 G HA3 0.479 4.439 3.960 0.001 0.000 0.225 73 G C 0.686 175.585 174.900 -0.001 0.000 1.521 73 G CA -0.154 44.943 45.100 -0.006 0.000 1.068 73 G HN 0.694 nan 8.290 nan 0.000 0.564 74 I N -1.226 119.343 120.570 -0.002 0.000 3.936 74 I HA 0.332 4.502 4.170 0.001 0.000 0.330 74 I C 0.869 176.987 176.117 0.001 0.000 1.509 74 I CA -0.297 61.004 61.300 0.001 0.000 1.126 74 I CB 0.400 38.400 38.000 -0.000 0.000 1.115 74 I HN 0.268 nan 8.210 nan 0.000 0.424 75 S N 1.531 117.231 115.700 -0.000 0.000 2.600 75 S HA 0.356 4.827 4.470 0.001 0.000 0.265 75 S C -1.290 173.311 174.600 0.003 0.000 1.325 75 S CA -0.591 57.609 58.200 -0.000 0.000 1.002 75 S CB 0.601 63.800 63.200 -0.003 0.000 0.921 75 S HN 0.031 nan 8.310 nan 0.000 0.554 76 P HA -0.059 nan 4.420 nan 0.000 0.218 76 P C 1.121 178.426 177.300 0.009 0.000 1.146 76 P CA 1.582 64.686 63.100 0.005 0.000 0.813 76 P CB -0.242 31.460 31.700 0.003 0.000 0.778 77 T N -6.404 108.153 114.554 0.006 0.000 3.092 77 T HA 0.134 4.485 4.350 0.001 0.000 0.258 77 T C 0.324 175.028 174.700 0.007 0.000 1.031 77 T CA -0.293 61.810 62.100 0.006 0.000 0.925 77 T CB -0.411 68.455 68.868 -0.004 0.000 1.036 77 T HN -0.143 nan 8.240 nan 0.000 0.544 78 D N 3.580 123.985 120.400 0.009 0.000 2.470 78 D HA 0.209 4.850 4.640 0.001 0.000 0.226 78 D C 0.871 177.189 176.300 0.030 0.000 1.196 78 D CA 0.230 54.235 54.000 0.009 0.000 0.979 78 D CB 0.964 41.767 40.800 0.005 0.000 1.059 78 D HN 0.529 nan 8.370 nan 0.000 0.515 79 T N -2.388 112.195 114.554 0.049 0.000 3.252 79 T HA 0.066 4.416 4.350 0.001 0.000 0.286 79 T C 1.471 176.275 174.700 0.173 0.000 1.013 79 T CA -0.412 61.763 62.100 0.125 0.000 0.914 79 T CB 0.260 69.254 68.868 0.210 0.000 1.131 79 T HN -0.015 nan 8.240 nan 0.000 0.529 80 T N 3.375 117.970 114.554 0.068 0.000 2.720 80 T HA -0.028 4.323 4.350 0.001 0.000 0.268 80 T C -0.795 173.950 174.700 0.075 0.000 1.037 80 T CA 1.545 63.676 62.100 0.052 0.000 1.144 80 T CB -1.162 67.706 68.868 0.001 0.000 0.864 80 T HN 0.392 nan 8.240 nan 0.000 0.444 81 P HA 0.002 nan 4.420 nan 0.000 0.217 81 P C 1.299 178.620 177.300 0.034 0.000 1.150 81 P CA 1.017 64.135 63.100 0.030 0.000 0.832 81 P CB 0.002 31.711 31.700 0.016 0.000 0.787 82 E N -1.257 118.970 120.200 0.045 0.000 2.038 82 E HA -0.210 4.140 4.350 0.001 0.000 0.195 82 E C 2.134 178.703 176.600 -0.051 0.000 1.000 82 E CA 1.221 57.616 56.400 -0.008 0.000 0.803 82 E CB -0.954 28.731 29.700 -0.025 0.000 0.750 82 E HN 0.453 nan 8.360 nan 0.000 0.448 83 H N -0.464 118.610 119.070 0.006 0.000 2.421 83 H HA -0.039 4.517 4.556 0.001 0.000 0.298 83 H C 1.926 177.256 175.328 0.002 0.000 1.087 83 H CA 1.615 57.673 56.048 0.017 0.000 1.330 83 H CB 0.037 29.812 29.762 0.021 0.000 1.388 83 H HN 0.189 nan 8.280 nan 0.000 0.526 84 T N 0.579 115.184 114.554 0.085 0.000 2.732 84 T HA -0.082 4.269 4.350 0.001 0.000 0.261 84 T C 2.440 177.132 174.700 -0.014 0.000 1.040 84 T CA 1.081 63.192 62.100 0.019 0.000 1.145 84 T CB -0.435 68.436 68.868 0.005 0.000 0.866 84 T HN 0.075 nan 8.240 nan 0.000 0.427 85 V N 2.001 121.908 119.914 -0.012 0.000 2.392 85 V HA -0.189 3.931 4.120 0.001 0.000 0.249 85 V C 2.889 178.967 176.094 -0.027 0.000 1.059 85 V CA 1.595 63.882 62.300 -0.021 0.000 1.051 85 V CB -1.271 30.544 31.823 -0.014 0.000 0.658 85 V HN 0.535 nan 8.190 nan 0.000 0.455 86 A N 0.473 123.275 122.820 -0.030 0.000 1.940 86 A HA -0.162 4.159 4.320 0.001 0.000 0.219 86 A C 2.324 179.898 177.584 -0.017 0.000 1.176 86 A CA 2.331 54.356 52.037 -0.021 0.000 0.631 86 A CB -0.581 18.400 19.000 -0.030 0.000 0.814 86 A HN 0.725 nan 8.150 nan 0.000 0.446 87 V N -2.786 117.093 119.914 -0.058 0.000 3.174 87 V HA 0.292 4.412 4.120 0.001 0.000 0.254 87 V C 0.992 177.014 176.094 -0.120 0.000 1.120 87 V CA -0.069 62.145 62.300 -0.144 0.000 1.114 87 V CB -0.930 30.729 31.823 -0.274 0.000 0.756 87 V HN 0.320 nan 8.190 nan 0.000 0.467 88 L N 1.633 122.798 121.223 -0.095 0.000 2.461 88 L HA 0.201 4.542 4.340 0.001 0.000 0.272 88 L C 1.393 178.208 176.870 -0.093 0.000 1.197 88 L CA -0.029 54.740 54.840 -0.118 0.000 0.836 88 L CB 0.349 42.344 42.059 -0.106 0.000 1.105 88 L HN 0.189 nan 8.230 nan 0.000 0.477 89 D N 0.694 121.010 120.400 -0.140 0.000 2.120 89 D HA -0.029 4.612 4.640 0.001 0.000 0.202 89 D C -0.337 176.010 176.300 0.078 0.000 0.972 89 D CA 1.539 55.518 54.000 -0.034 0.000 0.837 89 D CB 0.182 40.973 40.800 -0.014 0.000 0.989 89 D HN 0.488 nan 8.370 nan 0.000 0.469 90 Y N -1.784 118.509 120.300 -0.012 0.000 2.609 90 Y HA 0.480 5.031 4.550 0.001 0.000 0.336 90 Y C -0.620 175.274 175.900 -0.009 0.000 1.129 90 Y CA -1.804 56.291 58.100 -0.009 0.000 1.040 90 Y CB 0.786 39.242 38.460 -0.007 0.000 1.310 90 Y HN -0.216 nan 8.280 nan 0.000 0.460 91 V N 0.153 120.186 119.914 0.197 0.000 2.997 91 V HA 0.640 4.760 4.120 0.001 0.000 0.311 91 V C -0.322 175.877 176.094 0.176 0.000 1.066 91 V CA -0.979 61.384 62.300 0.106 0.000 1.039 91 V CB 1.609 33.467 31.823 0.059 0.000 1.081 91 V HN 0.787 nan 8.190 nan 0.000 0.467 92 I N 3.595 124.225 120.570 0.100 0.000 2.503 92 I HA 0.340 4.511 4.170 0.001 0.000 0.277 92 I C -1.457 174.693 176.117 0.055 0.000 1.078 92 I CA -1.596 59.764 61.300 0.099 0.000 1.184 92 I CB 1.774 39.826 38.000 0.088 0.000 1.353 92 I HN 0.557 nan 8.210 nan 0.000 0.490 93 P HA -0.140 nan 4.420 nan 0.000 0.217 93 P C 1.605 178.919 177.300 0.022 0.000 1.150 93 P CA 1.319 64.437 63.100 0.030 0.000 0.832 93 P CB 0.316 32.032 31.700 0.026 0.000 0.787 94 G N 0.448 109.263 108.800 0.026 0.000 2.442 94 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 94 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 94 G C 1.532 176.442 174.900 0.018 0.000 1.141 94 G CA 0.545 45.658 45.100 0.022 0.000 0.763 94 G HN 0.219 nan 8.290 nan 0.000 0.554 95 L N 1.247 122.483 121.223 0.021 0.000 2.072 95 L HA 0.252 4.593 4.340 0.001 0.000 0.205 95 L C 3.097 179.964 176.870 -0.005 0.000 1.079 95 L CA 1.934 56.781 54.840 0.011 0.000 0.752 95 L CB -0.868 41.200 42.059 0.016 0.000 0.906 95 L HN 0.235 nan 8.230 nan 0.000 0.436 96 A N -0.699 122.118 122.820 -0.004 0.000 1.908 96 A HA -0.234 4.086 4.320 0.001 0.000 0.218 96 A C 1.979 179.556 177.584 -0.012 0.000 1.181 96 A CA 1.983 54.012 52.037 -0.013 0.000 0.627 96 A CB -0.849 18.146 19.000 -0.008 0.000 0.818 96 A HN 0.515 nan 8.150 nan 0.000 0.445 97 D N 0.029 120.427 120.400 -0.003 0.000 2.144 97 D HA -0.040 4.600 4.640 0.001 0.000 0.199 97 D C 2.181 178.478 176.300 -0.006 0.000 0.984 97 D CA 1.521 55.519 54.000 -0.003 0.000 0.834 97 D CB -0.441 40.361 40.800 0.002 0.000 0.955 97 D HN 0.443 nan 8.370 nan 0.000 0.465 98 A N 0.505 123.323 122.820 -0.005 0.000 1.930 98 A HA -0.085 4.235 4.320 0.001 0.000 0.217 98 A C 2.345 179.919 177.584 -0.017 0.000 1.175 98 A CA 0.662 52.696 52.037 -0.006 0.000 0.627 98 A CB -0.613 18.388 19.000 0.001 0.000 0.815 98 A HN 0.174 nan 8.150 nan 0.000 0.443 99 I N -0.887 119.668 120.570 -0.026 0.000 2.226 99 I HA -0.264 3.907 4.170 0.001 0.000 0.245 99 I C 2.765 178.860 176.117 -0.036 0.000 1.100 99 I CA 1.305 62.580 61.300 -0.043 0.000 1.374 99 I CB -0.285 37.680 38.000 -0.058 0.000 1.057 99 I HN 0.276 nan 8.210 nan 0.000 0.413 100 R N 0.353 120.837 120.500 -0.027 0.000 2.092 100 R HA -0.088 4.252 4.340 0.001 0.000 0.231 100 R C 2.234 178.523 176.300 -0.018 0.000 1.119 100 R CA 1.078 57.164 56.100 -0.022 0.000 0.970 100 R CB -0.168 30.123 30.300 -0.016 0.000 0.864 100 R HN 0.304 nan 8.270 nan 0.000 0.440 101 R N 0.680 121.172 120.500 -0.014 0.000 2.299 101 R HA 0.025 4.366 4.340 0.001 0.000 0.197 101 R C 0.626 176.920 176.300 -0.011 0.000 0.971 101 R CA 0.233 56.327 56.100 -0.010 0.000 1.030 101 R CB 0.273 30.570 30.300 -0.006 0.000 0.932 101 R HN 0.127 nan 8.270 nan 0.000 0.477 102 S N -1.051 114.639 115.700 -0.017 0.000 2.585 102 S HA 0.374 4.844 4.470 0.001 0.000 0.273 102 S C 1.291 175.880 174.600 -0.018 0.000 1.339 102 S CA -0.016 58.173 58.200 -0.018 0.000 1.028 102 S CB 1.496 64.679 63.200 -0.028 0.000 0.906 102 S HN 0.395 nan 8.310 nan 0.000 0.528 103 G N 0.010 108.802 108.800 -0.013 0.000 2.417 103 G HA2 -0.169 3.792 3.960 0.001 0.000 0.233 103 G HA3 -0.169 3.792 3.960 0.001 0.000 0.233 103 G C 0.711 175.606 174.900 -0.009 0.000 1.103 103 G CA 0.215 45.308 45.100 -0.013 0.000 0.647 103 G HN 1.824 nan 8.290 nan 0.000 0.512 109 T N -1.022 113.527 114.554 -0.009 0.000 2.734 109 T HA 0.398 4.748 4.350 0.001 0.000 0.269 109 T C 0.546 175.240 174.700 -0.010 0.000 0.964 109 T CA 1.018 63.112 62.100 -0.008 0.000 1.226 109 T CB -0.287 68.576 68.868 -0.007 0.000 0.910 109 T HN 1.110 nan 8.240 nan 0.000 0.534 110 S N 1.881 117.575 115.700 -0.010 0.000 4.553 110 S HA -0.200 4.270 4.470 0.001 0.000 0.069 110 S C 1.382 175.974 174.600 -0.013 0.000 0.928 110 S CA 0.931 59.123 58.200 -0.013 0.000 0.900 110 S CB -2.088 61.102 63.200 -0.016 0.000 0.474 110 S HN 1.972 nan 8.310 nan 0.000 0.798 111 V N 0.950 120.858 119.914 -0.011 0.000 2.391 111 V HA -0.318 3.802 4.120 0.001 0.000 0.271 111 V C 1.879 177.969 176.094 -0.008 0.000 1.170 111 V CA 2.556 64.851 62.300 -0.008 0.000 1.125 111 V CB -1.510 30.309 31.823 -0.006 0.000 0.772 111 V HN 0.739 nan 8.190 nan 0.000 0.456 112 L N 0.294 121.512 121.223 -0.009 0.000 2.558 112 L HA 0.224 4.564 4.340 0.001 0.000 0.225 112 L C 1.515 178.380 176.870 -0.009 0.000 1.128 112 L CA 0.737 55.572 54.840 -0.008 0.000 0.868 112 L CB -0.094 41.960 42.059 -0.007 0.000 1.006 112 L HN 0.419 nan 8.230 nan 0.000 0.454 113 S N 0.867 116.559 115.700 -0.012 0.000 2.505 113 S HA 0.177 4.647 4.470 0.001 0.000 0.276 113 S C 0.941 175.534 174.600 -0.012 0.000 1.274 113 S CA -0.444 57.747 58.200 -0.015 0.000 1.053 113 S CB 0.375 63.563 63.200 -0.021 0.000 0.919 113 S HN 0.291 nan 8.310 nan 0.000 0.490 114 R N 3.665 124.159 120.500 -0.009 0.000 2.586 114 R HA 0.212 4.553 4.340 0.001 0.000 0.306 114 R C 1.096 177.392 176.300 -0.007 0.000 1.079 114 R CA -0.191 55.905 56.100 -0.006 0.000 1.083 114 R CB 0.140 30.439 30.300 -0.001 0.000 1.306 114 R HN 0.650 nan 8.270 nan 0.000 0.567 115 G N 1.027 109.819 108.800 -0.014 0.000 2.491 115 G HA2 0.268 4.228 3.960 0.001 0.000 0.238 115 G HA3 0.268 4.228 3.960 0.001 0.000 0.238 115 G C 0.254 175.144 174.900 -0.016 0.000 1.277 115 G CA -0.255 44.834 45.100 -0.018 0.000 0.851 115 G HN 0.100 nan 8.290 nan 0.000 0.573 116 V N -1.069 118.836 119.914 -0.016 0.000 3.113 116 V HA 0.848 4.968 4.120 0.001 0.000 0.316 116 V C -0.134 175.945 176.094 -0.025 0.000 1.125 116 V CA -1.192 61.099 62.300 -0.015 0.000 1.026 116 V CB 1.408 33.225 31.823 -0.009 0.000 1.080 116 V HN 0.841 nan 8.190 nan 0.000 0.444 117 C N 0.691 119.979 119.300 -0.021 0.000 2.889 117 C HA 1.080 5.540 4.460 0.001 0.000 0.307 117 C C 0.597 175.567 174.990 -0.033 0.000 1.251 117 C CA 0.355 59.355 59.018 -0.030 0.000 1.593 117 C CB 1.050 28.778 27.740 -0.020 0.000 2.104 117 C HN 1.649 nan 8.230 nan 0.000 0.476 118 G N 0.122 108.882 108.800 -0.066 0.000 2.342 118 G HA2 0.549 4.510 3.960 0.001 0.000 0.297 118 G HA3 0.549 4.510 3.960 0.001 0.000 0.297 118 G C -2.202 172.564 174.900 -0.224 0.000 1.313 118 G CA -0.303 44.716 45.100 -0.134 0.000 0.830 118 G HN 0.693 nan 8.290 nan 0.000 0.506 119 V N 0.165 119.800 119.914 -0.465 0.000 2.540 119 V HA 0.777 4.898 4.120 0.001 0.000 0.302 119 V C 0.168 176.016 176.094 -0.410 0.000 1.035 119 V CA -0.183 61.847 62.300 -0.450 0.000 0.873 119 V CB 1.477 32.945 31.823 -0.592 0.000 0.992 119 V HN 1.635 nan 8.190 nan 0.000 0.428 120 A N 3.552 126.233 122.820 -0.232 0.000 2.360 120 A HA 0.818 5.138 4.320 0.001 0.000 0.309 120 A C 0.703 178.219 177.584 -0.115 0.000 1.311 120 A CA 0.298 52.233 52.037 -0.170 0.000 0.805 120 A CB 0.528 19.441 19.000 -0.146 0.000 1.144 120 A HN 1.929 nan 8.150 nan 0.000 0.486 121 G N 2.466 111.213 108.800 -0.088 0.000 2.559 121 G HA2 -0.295 3.665 3.960 0.001 0.000 0.282 121 G HA3 -0.295 3.665 3.960 0.001 0.000 0.282 121 G C 0.576 175.456 174.900 -0.034 0.000 1.177 121 G CA 0.581 45.656 45.100 -0.042 0.000 0.960 121 G HN 0.869 nan 8.290 nan 0.000 0.540 122 R N 0.824 121.309 120.500 -0.024 0.000 2.546 122 R HA 0.395 4.735 4.340 0.001 0.000 0.320 122 R C -0.226 176.064 176.300 -0.015 0.000 1.021 122 R CA 0.448 56.541 56.100 -0.012 0.000 1.088 122 R CB 0.805 31.107 30.300 0.002 0.000 1.278 122 R HN 0.364 nan 8.270 nan 0.000 0.557 123 T N 1.282 115.814 114.554 -0.037 0.000 2.767 123 T HA 0.260 4.610 4.350 0.001 0.000 0.284 123 T C -0.799 173.867 174.700 -0.057 0.000 0.973 123 T CA -0.525 61.556 62.100 -0.032 0.000 0.996 123 T CB 1.539 70.384 68.868 -0.037 0.000 0.927 123 T HN -0.037 nan 8.240 nan 0.000 0.456 124 L N 5.463 126.669 121.223 -0.028 0.000 2.290 124 L HA 0.553 4.893 4.340 0.001 0.000 0.284 124 L C -0.866 175.978 176.870 -0.045 0.000 1.078 124 L CA -0.117 54.701 54.840 -0.037 0.000 0.815 124 L CB 0.045 42.106 42.059 0.004 0.000 1.162 124 L HN 0.580 nan 8.230 nan 0.000 0.435 125 I N 6.211 126.740 120.570 -0.067 0.000 2.433 125 I HA 0.408 4.578 4.170 0.001 0.000 0.292 125 I C -0.793 175.287 176.117 -0.062 0.000 1.001 125 I CA -0.693 60.568 61.300 -0.065 0.000 1.119 125 I CB 1.735 39.691 38.000 -0.073 0.000 1.289 125 I HN 0.366 nan 8.210 nan 0.000 0.438 126 I N 5.050 125.579 120.570 -0.068 0.000 2.418 126 I HA 0.317 4.487 4.170 0.001 0.000 0.287 126 I C -0.490 175.580 176.117 -0.078 0.000 1.008 126 I CA -0.706 60.548 61.300 -0.075 0.000 1.104 126 I CB 1.385 39.325 38.000 -0.101 0.000 1.264 126 I HN 0.495 nan 8.210 nan 0.000 0.438 127 N N 7.009 125.670 118.700 -0.065 0.000 2.444 127 N HA 0.532 5.273 4.740 0.001 0.000 0.271 127 N C -0.522 174.944 175.510 -0.074 0.000 1.069 127 N CA -0.218 52.796 53.050 -0.060 0.000 0.965 127 N CB 1.752 40.215 38.487 -0.040 0.000 1.092 127 N HN 0.466 nan 8.380 nan 0.000 0.476 128 L N 3.119 124.292 121.223 -0.083 0.000 2.330 128 L HA 0.581 4.921 4.340 0.001 0.000 0.271 128 L C -2.011 174.817 176.870 -0.070 0.000 1.013 128 L CA -2.094 52.692 54.840 -0.091 0.000 0.816 128 L CB 1.937 43.922 42.059 -0.124 0.000 1.287 128 L HN 0.236 nan 8.230 nan 0.000 0.435 129 P HA 0.004 nan 4.420 nan 0.000 0.270 129 P C 0.226 177.496 177.300 -0.050 0.000 1.227 129 P CA -0.173 62.897 63.100 -0.050 0.000 0.788 129 P CB 0.484 32.156 31.700 -0.046 0.000 0.926 130 G N -0.084 108.692 108.800 -0.040 0.000 3.530 130 G HA2 0.270 4.230 3.960 0.001 0.000 0.269 130 G HA3 0.270 4.230 3.960 0.001 0.000 0.269 130 G C -0.076 174.804 174.900 -0.034 0.000 1.314 130 G CA -0.125 44.952 45.100 -0.037 0.000 1.441 130 G HN 0.555 nan 8.290 nan 0.000 0.595 131 S N -1.154 114.523 115.700 -0.037 0.000 2.542 131 S HA 0.601 5.071 4.470 0.001 0.000 0.293 131 S C -2.157 172.420 174.600 -0.037 0.000 1.089 131 S CA -1.455 56.726 58.200 -0.032 0.000 0.961 131 S CB 2.924 66.107 63.200 -0.028 0.000 1.062 131 S HN -0.104 nan 8.310 nan 0.000 0.483 132 P HA 0.026 nan 4.420 nan 0.000 0.218 132 P C 1.624 178.903 177.300 -0.035 0.000 1.148 132 P CA 1.461 64.542 63.100 -0.032 0.000 0.822 132 P CB -0.254 31.434 31.700 -0.019 0.000 0.784 133 G N -0.368 108.414 108.800 -0.030 0.000 2.394 133 G HA2 -0.153 3.808 3.960 0.001 0.000 0.215 133 G HA3 -0.153 3.808 3.960 0.001 0.000 0.215 133 G C 1.784 176.659 174.900 -0.042 0.000 1.165 133 G CA 0.789 45.871 45.100 -0.030 0.000 0.784 133 G HN 0.345 nan 8.290 nan 0.000 0.535 134 G N 0.435 109.208 108.800 -0.046 0.000 2.422 134 G HA2 -0.126 3.834 3.960 0.001 0.000 0.218 134 G HA3 -0.126 3.834 3.960 0.001 0.000 0.218 134 G C 1.760 176.611 174.900 -0.083 0.000 1.146 134 G CA 1.150 46.216 45.100 -0.056 0.000 0.769 134 G HN 0.304 nan 8.290 nan 0.000 0.547 135 V N 0.706 120.566 119.914 -0.089 0.000 2.295 135 V HA -0.163 3.958 4.120 0.001 0.000 0.246 135 V C 2.790 178.785 176.094 -0.164 0.000 1.049 135 V CA 2.124 64.346 62.300 -0.131 0.000 1.024 135 V CB -0.480 31.275 31.823 -0.113 0.000 0.648 135 V HN 0.418 nan 8.190 nan 0.000 0.447 136 R N 0.148 120.581 120.500 -0.112 0.000 2.094 136 R HA -0.237 4.104 4.340 0.001 0.000 0.239 136 R C 2.047 178.283 176.300 -0.106 0.000 1.137 136 R CA 2.504 58.547 56.100 -0.095 0.000 0.943 136 R CB -0.498 29.778 30.300 -0.039 0.000 0.850 136 R HN 0.525 nan 8.270 nan 0.000 0.433 137 D N -0.762 119.587 120.400 -0.084 0.000 2.097 137 D HA -0.085 4.556 4.640 0.001 0.000 0.197 137 D C 1.790 178.030 176.300 -0.100 0.000 0.984 137 D CA 1.499 55.458 54.000 -0.068 0.000 0.826 137 D CB -0.734 40.036 40.800 -0.050 0.000 0.973 137 D HN 0.512 nan 8.370 nan 0.000 0.460 138 G N 1.324 110.045 108.800 -0.132 0.000 2.491 138 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 138 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 138 G C 1.790 176.531 174.900 -0.265 0.000 1.180 138 G CA 0.634 45.632 45.100 -0.170 0.000 0.774 138 G HN 0.262 nan 8.290 nan 0.000 0.562 139 L N 0.892 121.869 121.223 -0.410 0.000 2.079 139 L HA -0.040 4.301 4.340 0.001 0.000 0.210 139 L C 3.176 179.826 176.870 -0.367 0.000 1.081 139 L CA 0.980 55.368 54.840 -0.754 0.000 0.752 139 L CB -0.738 40.608 42.059 -1.187 0.000 0.896 139 L HN 0.351 nan 8.230 nan 0.000 0.433 140 G N -0.426 108.290 108.800 -0.139 0.000 2.432 140 G HA2 -0.178 3.782 3.960 0.001 0.000 0.219 140 G HA3 -0.178 3.782 3.960 0.001 0.000 0.219 140 G C 1.590 176.508 174.900 0.030 0.000 1.135 140 G CA 0.859 45.974 45.100 0.025 0.000 0.767 140 G HN 0.200 nan 8.290 nan 0.000 0.550 141 V N 0.558 120.455 119.914 -0.029 0.000 2.261 141 V HA -0.114 4.006 4.120 0.001 0.000 0.246 141 V C 2.689 178.792 176.094 0.014 0.000 1.047 141 V CA 1.462 63.757 62.300 -0.008 0.000 1.015 141 V CB -0.513 31.289 31.823 -0.034 0.000 0.642 141 V HN 0.310 nan 8.190 nan 0.000 0.446 142 L N 0.736 121.930 121.223 -0.047 0.000 2.127 142 L HA -0.150 4.191 4.340 0.001 0.000 0.211 142 L C 2.455 179.435 176.870 0.184 0.000 1.089 142 L CA 2.187 57.027 54.840 0.000 0.000 0.757 142 L CB -0.969 40.968 42.059 -0.204 0.000 0.899 142 L HN 0.282 nan 8.230 nan 0.000 0.434 143 A N -1.236 121.746 122.820 0.271 0.000 1.972 143 A HA -0.194 4.127 4.320 0.001 0.000 0.219 143 A C 1.858 179.588 177.584 0.243 0.000 1.169 143 A CA 1.871 54.120 52.037 0.353 0.000 0.635 143 A CB -0.530 18.716 19.000 0.410 0.000 0.810 143 A HN 0.491 nan 8.150 nan 0.000 0.446 144 D N -1.046 119.455 120.400 0.169 0.000 2.348 144 D HA 0.033 4.673 4.640 0.001 0.000 0.211 144 D C 1.590 177.962 176.300 0.120 0.000 0.998 144 D CA 1.390 55.467 54.000 0.128 0.000 0.873 144 D CB 0.501 41.355 40.800 0.090 0.000 0.925 144 D HN 0.515 nan 8.370 nan 0.000 0.524 145 V N -2.252 117.744 119.914 0.137 0.000 3.451 145 V HA 0.196 4.316 4.120 0.001 0.000 0.288 145 V C 1.750 177.947 176.094 0.172 0.000 1.502 145 V CA -0.251 62.136 62.300 0.145 0.000 1.026 145 V CB -0.002 31.891 31.823 0.117 0.000 0.840 145 V HN -0.050 nan 8.190 nan 0.000 0.437 146 L N 1.601 122.937 121.223 0.188 0.000 2.027 146 L HA 0.011 4.352 4.340 0.001 0.000 0.206 146 L C 2.207 179.190 176.870 0.190 0.000 1.074 146 L CA 2.472 57.433 54.840 0.201 0.000 0.745 146 L CB -0.722 41.505 42.059 0.279 0.000 0.898 146 L HN 0.299 nan 8.230 nan 0.000 0.433 147 D N -1.297 119.217 120.400 0.190 0.000 2.104 147 D HA -0.274 4.367 4.640 0.001 0.000 0.194 147 D C 2.017 178.405 176.300 0.147 0.000 0.994 147 D CA 1.865 55.955 54.000 0.150 0.000 0.830 147 D CB -0.224 40.655 40.800 0.132 0.000 0.959 147 D HN 0.540 nan 8.370 nan 0.000 0.452 148 H N 0.794 119.907 119.070 0.071 0.000 2.357 148 H HA 0.032 4.589 4.556 0.001 0.000 0.301 148 H C 1.918 177.282 175.328 0.060 0.000 1.082 148 H CA 1.885 57.967 56.048 0.057 0.000 1.342 148 H CB -0.224 29.569 29.762 0.051 0.000 1.389 148 H HN 0.068 nan 8.280 nan 0.000 0.511 149 A N 0.588 123.434 122.820 0.043 0.000 1.908 149 A HA -0.139 4.182 4.320 0.001 0.000 0.218 149 A C 2.538 180.112 177.584 -0.016 0.000 1.181 149 A CA 1.691 53.727 52.037 -0.002 0.000 0.627 149 A CB -0.912 18.127 19.000 0.066 0.000 0.818 149 A HN 0.479 nan 8.150 nan 0.000 0.445 150 L N -1.107 120.134 121.223 0.030 0.000 2.093 150 L HA -0.154 4.187 4.340 0.001 0.000 0.208 150 L C 2.675 179.540 176.870 -0.009 0.000 1.085 150 L CA 1.554 56.413 54.840 0.033 0.000 0.755 150 L CB -0.509 41.594 42.059 0.073 0.000 0.904 150 L HN 0.571 nan 8.230 nan 0.000 0.435 151 E N -0.194 119.986 120.200 -0.034 0.000 2.077 151 E HA -0.242 4.108 4.350 0.001 0.000 0.193 151 E C 2.207 178.751 176.600 -0.094 0.000 0.989 151 E CA 1.091 57.459 56.400 -0.054 0.000 0.800 151 E CB 0.200 29.874 29.700 -0.043 0.000 0.746 151 E HN 0.416 nan 8.360 nan 0.000 0.452 152 Q N 0.188 119.880 119.800 -0.179 0.000 2.123 152 Q HA -0.086 4.254 4.340 0.001 0.000 0.199 152 Q C 2.329 178.296 176.000 -0.055 0.000 0.966 152 Q CA 0.802 56.511 55.803 -0.157 0.000 0.845 152 Q CB -0.186 28.409 28.738 -0.239 0.000 0.907 152 Q HN 0.426 nan 8.270 nan 0.000 0.439 153 I N 0.773 121.326 120.570 -0.028 0.000 2.361 153 I HA -0.205 3.966 4.170 0.001 0.000 0.251 153 I C 1.319 177.442 176.117 0.010 0.000 1.133 153 I CA 0.495 61.802 61.300 0.012 0.000 1.413 153 I CB -0.240 37.769 38.000 0.016 0.000 1.073 153 I HN -0.016 nan 8.210 nan 0.000 0.424 154 A N 0.000 122.818 122.820 -0.003 0.000 2.254 154 A HA 0.000 4.321 4.320 0.001 0.000 0.244 154 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 154 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 154 A HN 0.000 nan 8.150 nan 0.000 0.486