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 3i8i_1_R DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 3.923 122.628 118.700 0.008 0.000 2.180 2 N HA -0.052 4.688 4.740 0.000 0.000 0.284 2 N C 0.195 175.711 175.510 0.009 0.000 1.326 2 N CA 1.550 54.605 53.050 0.008 0.000 1.096 2 N CB -0.276 38.215 38.487 0.007 0.000 1.502 2 N HN 0.670 nan 8.380 nan 0.000 0.482 3 R N -1.086 119.421 120.500 0.011 0.000 2.399 3 R HA 0.001 4.341 4.340 0.000 0.000 0.084 3 R C 1.262 177.571 176.300 0.015 0.000 0.516 3 R CA 0.286 56.393 56.100 0.013 0.000 0.771 3 R CB -1.081 29.226 30.300 0.011 0.000 1.035 3 R HN 0.146 nan 8.270 nan 0.000 0.539 4 G N 1.993 110.802 108.800 0.015 0.000 2.805 4 G HA2 -0.453 3.507 3.960 0.000 0.000 0.227 4 G HA3 -0.453 3.507 3.960 0.000 0.000 0.227 4 G C 1.460 176.374 174.900 0.022 0.000 1.143 4 G CA 2.359 47.470 45.100 0.018 0.000 0.759 4 G HN 0.564 nan 8.290 nan 0.000 0.634 5 A N 0.341 123.175 122.820 0.023 0.000 1.829 5 A HA 0.007 4.327 4.320 0.000 0.000 0.216 5 A C 2.432 180.034 177.584 0.031 0.000 1.207 5 A CA 2.140 54.194 52.037 0.029 0.000 0.622 5 A CB -0.897 18.119 19.000 0.027 0.000 0.846 5 A HN 0.729 nan 8.150 nan 0.000 0.447 6 L N -0.059 121.178 121.223 0.025 0.000 2.137 6 L HA -0.193 4.147 4.340 0.000 0.000 0.213 6 L C 2.170 179.053 176.870 0.022 0.000 1.085 6 L CA 1.571 56.424 54.840 0.022 0.000 0.760 6 L CB -0.552 41.516 42.059 0.016 0.000 0.893 6 L HN 0.432 nan 8.230 nan 0.000 0.434 7 I N -0.046 120.537 120.570 0.022 0.000 2.163 7 I HA -0.331 3.839 4.170 0.000 0.000 0.243 7 I C 2.446 178.580 176.117 0.029 0.000 1.085 7 I CA 1.770 63.083 61.300 0.022 0.000 1.347 7 I CB -1.205 36.807 38.000 0.020 0.000 1.044 7 I HN 0.463 nan 8.210 nan 0.000 0.408 8 K N 1.000 121.421 120.400 0.035 0.000 2.362 8 K HA -0.114 4.206 4.320 0.000 0.000 0.200 8 K C 2.139 178.774 176.600 0.058 0.000 1.046 8 K CA 0.818 57.134 56.287 0.048 0.000 0.952 8 K CB 0.114 32.644 32.500 0.050 0.000 0.753 8 K HN 0.281 nan 8.250 nan 0.000 0.466 9 L N 0.280 121.530 121.223 0.046 0.000 2.202 9 L HA -0.066 4.274 4.340 0.000 0.000 0.205 9 L C 2.141 179.020 176.870 0.016 0.000 1.083 9 L CA 0.189 55.055 54.840 0.043 0.000 0.790 9 L CB 0.089 42.170 42.059 0.038 0.000 0.942 9 L HN -0.018 nan 8.230 nan 0.000 0.452 10 V N -0.214 119.709 119.914 0.015 0.000 2.332 10 V HA -0.300 3.820 4.120 0.000 0.000 0.248 10 V C 2.384 178.486 176.094 0.013 0.000 1.055 10 V CA 1.716 64.019 62.300 0.005 0.000 1.038 10 V CB -0.377 31.451 31.823 0.009 0.000 0.651 10 V HN 0.398 nan 8.190 nan 0.000 0.450 11 E N 0.704 120.923 120.200 0.032 0.000 2.147 11 E HA -0.174 4.176 4.350 0.000 0.000 0.199 11 E C 1.609 178.248 176.600 0.065 0.000 1.005 11 E CA 1.284 57.720 56.400 0.060 0.000 0.810 11 E CB -0.360 29.369 29.700 0.048 0.000 0.736 11 E HN 0.548 nan 8.360 nan 0.000 0.460 12 S N 0.947 116.615 115.700 -0.053 0.000 4.053 12 S HA 0.009 4.479 4.470 0.000 0.000 0.184 12 S C 0.629 175.112 174.600 -0.194 0.000 1.324 12 S CA -0.036 57.983 58.200 -0.302 0.000 0.956 12 S CB -0.555 62.402 63.200 -0.405 0.000 1.503 12 S HN 0.272 nan 8.310 nan 0.000 0.440 13 R N -0.074 120.436 120.500 0.018 0.000 2.480 13 R HA 0.161 4.501 4.340 0.000 0.000 0.277 13 R C -0.412 175.727 176.300 -0.267 0.000 1.008 13 R CA 0.070 56.087 56.100 -0.138 0.000 1.090 13 R CB -0.332 29.869 30.300 -0.165 0.000 1.234 13 R HN 0.355 nan 8.270 nan 0.000 0.549 14 Y N 0.463 120.538 120.300 -0.375 0.000 2.531 14 Y HA 0.160 4.710 4.550 0.000 0.000 0.249 14 Y C 0.843 176.573 175.900 -0.284 0.000 1.168 14 Y CA -1.409 56.529 58.100 -0.270 0.000 1.226 14 Y CB 0.391 38.726 38.460 -0.208 0.000 1.177 14 Y HN -0.023 nan 8.280 nan 0.000 0.527 15 V N -0.433 119.315 119.914 -0.278 0.000 2.763 15 V HA 0.237 4.357 4.120 0.000 0.000 0.306 15 V C 0.547 176.489 176.094 -0.253 0.000 1.059 15 V CA -0.995 61.077 62.300 -0.381 0.000 1.138 15 V CB 1.028 32.611 31.823 -0.400 0.000 0.940 15 V HN 0.248 nan 8.190 nan 0.000 0.489 16 R N 1.922 122.249 120.500 -0.289 0.000 2.705 16 R HA 0.628 4.968 4.340 0.000 0.000 0.246 16 R C 0.646 176.912 176.300 -0.057 0.000 1.142 16 R CA 0.101 56.181 56.100 -0.034 0.000 1.114 16 R CB 1.799 32.207 30.300 0.181 0.000 1.256 16 R HN 0.982 nan 8.270 nan 0.000 0.536 17 T N -1.707 112.859 114.554 0.019 0.000 3.200 17 T HA -0.051 4.299 4.350 0.000 0.000 0.259 17 T C 0.480 175.204 174.700 0.041 0.000 0.855 17 T CA 0.269 62.382 62.100 0.021 0.000 0.865 17 T CB -0.107 68.754 68.868 -0.013 0.000 1.270 17 T HN 0.766 nan 8.240 nan 0.000 0.563 18 D N 1.822 122.247 120.400 0.041 0.000 2.315 18 D HA -0.050 4.590 4.640 0.000 0.000 0.211 18 D C 0.694 177.025 176.300 0.051 0.000 0.977 18 D CA 0.462 54.486 54.000 0.039 0.000 0.894 18 D CB -0.470 40.352 40.800 0.035 0.000 0.910 18 D HN 0.463 nan 8.370 nan 0.000 0.490 19 L N 1.193 122.460 121.223 0.074 0.000 2.349 19 L HA 0.286 4.626 4.340 0.000 0.000 0.275 19 L C -1.618 175.301 176.870 0.083 0.000 1.115 19 L CA -1.954 52.936 54.840 0.083 0.000 0.820 19 L CB 0.155 42.280 42.059 0.109 0.000 1.135 19 L HN -0.248 nan 8.230 nan 0.000 0.445 20 P HA 0.001 nan 4.420 nan 0.000 0.278 20 P C -0.871 176.507 177.300 0.131 0.000 1.268 20 P CA -0.129 63.040 63.100 0.114 0.000 0.813 20 P CB 0.413 32.186 31.700 0.123 0.000 1.180 21 E N -0.646 119.624 120.200 0.118 0.000 2.195 21 E HA 0.627 4.977 4.350 0.000 0.000 0.271 21 E C -0.903 175.796 176.600 0.165 0.000 0.923 21 E CA -0.451 55.961 56.400 0.019 0.000 0.790 21 E CB 1.096 30.796 29.700 -0.000 0.000 1.155 21 E HN 0.371 nan 8.360 nan 0.000 0.402 22 F N -0.740 119.168 119.950 -0.069 0.000 2.746 22 F HA 0.498 5.025 4.527 0.000 0.000 0.311 22 F C -1.537 174.235 175.800 -0.046 0.000 1.135 22 F CA -1.257 56.709 58.000 -0.056 0.000 0.954 22 F CB 0.986 39.944 39.000 -0.070 0.000 1.276 22 F HN 0.366 nan 8.300 nan 0.000 0.440 23 R N 0.944 121.539 120.500 0.159 0.000 2.888 23 R HA 0.672 5.012 4.340 0.000 0.000 0.264 23 R C -3.246 173.150 176.300 0.161 0.000 1.045 23 R CA -2.145 53.999 56.100 0.073 0.000 0.962 23 R CB 1.860 32.166 30.300 0.011 0.000 1.210 23 R HN 0.422 nan 8.270 nan 0.000 0.479 24 P HA -0.106 nan 4.420 nan 0.000 0.263 24 P C 0.468 177.821 177.300 0.089 0.000 1.175 24 P CA 1.657 64.821 63.100 0.107 0.000 0.761 24 P CB 0.630 32.362 31.700 0.053 0.000 0.794 25 G N 3.130 111.977 108.800 0.079 0.000 2.424 25 G HA2 -0.175 3.785 3.960 0.000 0.000 0.207 25 G HA3 -0.175 3.785 3.960 0.000 0.000 0.207 25 G C -0.510 174.421 174.900 0.052 0.000 1.061 25 G CA 0.131 45.267 45.100 0.060 0.000 0.657 25 G HN 0.686 nan 8.290 nan 0.000 0.508 26 D N 1.771 122.215 120.400 0.073 0.000 2.308 26 D HA 0.500 5.140 4.640 0.000 0.000 0.251 26 D C 0.521 176.836 176.300 0.024 0.000 1.127 26 D CA 0.340 54.370 54.000 0.050 0.000 0.876 26 D CB 1.373 42.212 40.800 0.065 0.000 1.176 26 D HN 0.361 nan 8.370 nan 0.000 0.446 27 T N 0.540 115.088 114.554 -0.010 0.000 2.918 27 T HA 0.432 4.782 4.350 0.000 0.000 0.302 27 T C -0.334 174.318 174.700 -0.080 0.000 1.045 27 T CA -0.515 61.560 62.100 -0.042 0.000 1.114 27 T CB 0.673 69.510 68.868 -0.051 0.000 0.965 27 T HN 0.441 nan 8.240 nan 0.000 0.540 28 V N 4.103 123.950 119.914 -0.112 0.000 3.147 28 V HA 0.690 4.810 4.120 0.000 0.000 0.299 28 V C -1.139 174.874 176.094 -0.135 0.000 1.302 28 V CA -1.127 61.075 62.300 -0.165 0.000 1.015 28 V CB 2.324 33.941 31.823 -0.342 0.000 1.086 28 V HN 1.167 nan 8.190 nan 0.000 0.437 29 R N 3.171 123.600 120.500 -0.119 0.000 2.460 29 R HA 0.829 5.169 4.340 0.000 0.000 0.303 29 R C -1.723 174.538 176.300 -0.065 0.000 0.968 29 R CA -0.304 55.749 56.100 -0.078 0.000 0.889 29 R CB 1.923 32.188 30.300 -0.059 0.000 1.123 29 R HN 0.861 nan 8.270 nan 0.000 0.455 30 V N 3.544 123.447 119.914 -0.018 0.000 2.483 30 V HA 0.446 4.566 4.120 0.000 0.000 0.297 30 V C -1.037 175.101 176.094 0.074 0.000 1.027 30 V CA -0.394 61.884 62.300 -0.037 0.000 0.855 30 V CB 2.105 33.774 31.823 -0.256 0.000 0.995 30 V HN 0.873 nan 8.190 nan 0.000 0.424 31 S N 6.776 122.525 115.700 0.082 0.000 2.474 31 S HA 0.500 4.970 4.470 0.000 0.000 0.276 31 S C -0.977 173.750 174.600 0.211 0.000 1.227 31 S CA -0.004 58.274 58.200 0.129 0.000 1.050 31 S CB 0.422 63.669 63.200 0.079 0.000 0.939 31 S HN 0.765 nan 8.310 nan 0.000 0.490 32 Y N 3.350 123.707 120.300 0.096 0.000 2.350 32 Y HA 0.303 4.853 4.550 0.000 0.000 0.338 32 Y C -0.030 175.929 175.900 0.098 0.000 0.961 32 Y CA -1.117 57.056 58.100 0.122 0.000 1.100 32 Y CB 0.877 39.466 38.460 0.215 0.000 1.179 32 Y HN 0.484 nan 8.280 nan 0.000 0.454 33 K N 5.040 125.328 120.400 -0.187 0.000 2.447 33 K HA 0.358 4.678 4.320 0.000 0.000 0.281 33 K C -0.822 175.727 176.600 -0.086 0.000 1.031 33 K CA -0.085 56.129 56.287 -0.121 0.000 1.019 33 K CB 0.716 33.121 32.500 -0.158 0.000 0.918 33 K HN 0.345 nan 8.250 nan 0.000 0.476 34 V N 2.924 122.854 119.914 0.026 0.000 3.126 34 V HA 0.241 4.361 4.120 0.000 0.000 0.314 34 V C 0.590 176.707 176.094 0.038 0.000 1.138 34 V CA -0.886 61.456 62.300 0.070 0.000 1.034 34 V CB 2.133 34.027 31.823 0.119 0.000 1.075 34 V HN 0.728 nan 8.190 nan 0.000 0.442 35 K N -0.114 120.311 120.400 0.041 0.000 2.786 35 K HA 0.355 4.675 4.320 0.000 0.000 0.224 35 K C -0.784 175.832 176.600 0.026 0.000 1.089 35 K CA -0.072 56.231 56.287 0.027 0.000 1.162 35 K CB 0.117 32.630 32.500 0.023 0.000 1.585 35 K HN 0.689 nan 8.250 nan 0.000 0.466 36 E N -0.596 119.619 120.200 0.024 0.000 7.473 36 E HA -0.135 4.215 4.350 0.000 0.000 0.374 36 E C 0.118 176.726 176.600 0.014 0.000 0.644 36 E CA 1.081 57.492 56.400 0.019 0.000 1.131 36 E CB -1.785 27.930 29.700 0.024 0.000 0.938 36 E HN 0.753 nan 8.360 nan 0.000 0.266 37 G N 3.245 112.052 108.800 0.010 0.000 2.341 37 G HA2 -0.444 3.516 3.960 0.000 0.000 0.292 37 G HA3 -0.444 3.516 3.960 0.000 0.000 0.292 37 G C 0.863 175.768 174.900 0.008 0.000 1.021 37 G CA 1.795 46.899 45.100 0.008 0.000 0.905 37 G HN 1.324 nan 8.290 nan 0.000 0.508 38 N N -1.755 116.951 118.700 0.009 0.000 2.887 38 N HA -0.289 4.451 4.740 0.000 0.000 0.219 38 N C 1.159 176.675 175.510 0.010 0.000 0.855 38 N CA 2.582 55.637 53.050 0.009 0.000 1.164 38 N CB -1.105 37.386 38.487 0.007 0.000 0.969 38 N HN 0.960 nan 8.380 nan 0.000 0.610 39 R N 0.013 120.520 120.500 0.011 0.000 3.213 39 R HA 0.255 4.595 4.340 0.000 0.000 0.188 39 R C -0.361 175.946 176.300 0.013 0.000 0.931 39 R CA 1.260 57.367 56.100 0.011 0.000 1.218 39 R CB 0.078 30.385 30.300 0.012 0.000 0.742 39 R HN 0.187 nan 8.270 nan 0.000 0.484 40 T N 0.565 115.128 114.554 0.015 0.000 3.548 40 T HA 0.305 4.655 4.350 0.000 0.000 0.329 40 T C -0.970 173.743 174.700 0.021 0.000 0.960 40 T CA -0.553 61.557 62.100 0.016 0.000 1.041 40 T CB 1.218 70.091 68.868 0.009 0.000 1.065 40 T HN 0.474 nan 8.240 nan 0.000 0.459 41 R N 1.837 122.356 120.500 0.032 0.000 2.515 41 R HA 0.799 5.139 4.340 0.000 0.000 0.209 41 R C -0.323 176.004 176.300 0.045 0.000 1.255 41 R CA -0.632 55.492 56.100 0.041 0.000 1.006 41 R CB 0.272 30.604 30.300 0.053 0.000 1.839 41 R HN 0.514 nan 8.270 nan 0.000 0.514 42 I N -1.139 119.469 120.570 0.064 0.000 2.686 42 I HA 0.055 4.225 4.170 0.000 0.000 0.287 42 I C -0.983 175.195 176.117 0.102 0.000 1.745 42 I CA -0.610 60.735 61.300 0.076 0.000 0.782 42 I CB 0.150 38.180 38.000 0.051 0.000 1.774 42 I HN 0.447 nan 8.210 nan 0.000 0.517 43 Q N 0.264 120.145 119.800 0.133 0.000 2.340 43 Q HA 0.521 4.861 4.340 0.000 0.000 0.249 43 Q C -1.017 175.095 176.000 0.186 0.000 0.957 43 Q CA -0.154 55.736 55.803 0.145 0.000 0.882 43 Q CB 1.379 30.206 28.738 0.149 0.000 1.235 43 Q HN 0.347 nan 8.270 nan 0.000 0.439 44 D N 1.819 122.313 120.400 0.157 0.000 2.210 44 D HA 0.327 4.967 4.640 0.000 0.000 0.249 44 D C -1.548 174.886 176.300 0.224 0.000 1.062 44 D CA -0.146 53.949 54.000 0.158 0.000 0.891 44 D CB 0.724 41.572 40.800 0.081 0.000 1.186 44 D HN 0.497 nan 8.370 nan 0.000 0.432 45 F N 1.575 121.568 119.950 0.071 0.000 2.513 45 F HA 0.227 4.754 4.527 0.000 0.000 0.358 45 F C -0.479 175.344 175.800 0.038 0.000 1.118 45 F CA -0.683 57.367 58.000 0.082 0.000 1.037 45 F CB 1.053 40.162 39.000 0.181 0.000 1.276 45 F HN 0.159 nan 8.300 nan 0.000 0.446 46 E N 4.480 124.428 120.200 -0.420 0.000 2.158 46 E HA 0.711 5.061 4.350 0.000 0.000 0.271 46 E C -0.536 175.808 176.600 -0.426 0.000 0.911 46 E CA -0.630 55.585 56.400 -0.308 0.000 0.767 46 E CB 1.546 31.137 29.700 -0.181 0.000 1.120 46 E HN 0.908 nan 8.360 nan 0.000 0.405 47 G N 3.176 111.814 108.800 -0.271 0.000 2.441 47 G HA2 0.238 4.198 3.960 0.000 0.000 0.294 47 G HA3 0.238 4.198 3.960 0.000 0.000 0.294 47 G C -0.992 173.858 174.900 -0.083 0.000 1.393 47 G CA -0.951 44.026 45.100 -0.206 0.000 0.796 47 G HN 0.532 nan 8.290 nan 0.000 0.494 48 I N 0.362 120.901 120.570 -0.052 0.000 2.634 48 I HA 0.256 4.426 4.170 0.000 0.000 0.284 48 I C 0.640 176.783 176.117 0.043 0.000 1.124 48 I CA -0.472 60.820 61.300 -0.013 0.000 1.417 48 I CB 1.553 39.535 38.000 -0.029 0.000 1.396 48 I HN 0.169 nan 8.210 nan 0.000 0.571 49 V N 7.503 127.466 119.914 0.081 0.000 2.389 49 V HA 0.065 4.185 4.120 0.000 0.000 0.264 49 V C 0.850 177.013 176.094 0.116 0.000 1.049 49 V CA 0.143 62.549 62.300 0.176 0.000 0.932 49 V CB 0.819 32.822 31.823 0.300 0.000 1.011 49 V HN 0.597 nan 8.190 nan 0.000 0.475 50 I N 6.061 126.678 120.570 0.079 0.000 2.500 50 I HA 0.229 4.399 4.170 0.000 0.000 0.252 50 I C 1.125 177.189 176.117 -0.088 0.000 1.142 50 I CA 0.894 62.182 61.300 -0.020 0.000 1.451 50 I CB -0.253 37.733 38.000 -0.024 0.000 1.093 50 I HN 0.633 nan 8.210 nan 0.000 0.430 51 R N 0.479 120.983 120.500 0.007 0.000 2.633 51 R HA 0.301 4.641 4.340 0.000 0.000 0.256 51 R C -2.122 174.248 176.300 0.117 0.000 1.131 51 R CA -0.441 55.644 56.100 -0.024 0.000 0.994 51 R CB 0.655 30.858 30.300 -0.160 0.000 1.261 51 R HN 0.011 nan 8.270 nan 0.000 0.446 52 I N 4.533 125.168 120.570 0.107 0.000 2.382 52 I HA 0.426 4.596 4.170 0.000 0.000 0.286 52 I C 0.433 176.596 176.117 0.077 0.000 1.002 52 I CA -0.760 60.626 61.300 0.142 0.000 1.135 52 I CB 1.678 39.712 38.000 0.057 0.000 1.288 52 I HN 0.356 nan 8.210 nan 0.000 0.448 53 R N 7.319 127.873 120.500 0.090 0.000 2.198 53 R HA 0.469 4.809 4.340 0.000 0.000 0.339 53 R C -0.662 175.659 176.300 0.035 0.000 1.020 53 R CA -0.566 55.570 56.100 0.060 0.000 0.864 53 R CB 0.726 31.065 30.300 0.065 0.000 1.105 53 R HN 0.610 nan 8.270 nan 0.000 0.463 54 R N 2.784 123.295 120.500 0.019 0.000 2.410 54 R HA 0.165 4.505 4.340 0.000 0.000 0.288 54 R C -0.222 176.085 176.300 0.012 0.000 1.051 54 R CA -0.377 55.727 56.100 0.005 0.000 1.021 54 R CB 0.805 31.103 30.300 -0.003 0.000 1.032 54 R HN 0.654 nan 8.270 nan 0.000 0.481 55 N N 0.718 119.426 118.700 0.014 0.000 2.704 55 N HA 0.085 4.825 4.740 0.000 0.000 0.226 55 N C -0.006 175.543 175.510 0.065 0.000 1.368 55 N CA 0.759 53.826 53.050 0.028 0.000 1.385 55 N CB 0.381 38.874 38.487 0.010 0.000 1.500 55 N HN 0.841 nan 8.380 nan 0.000 0.580 56 G N 1.264 110.118 108.800 0.091 0.000 2.622 56 G HA2 -0.382 3.578 3.960 0.000 0.000 0.307 56 G HA3 -0.382 3.578 3.960 0.000 0.000 0.307 56 G C 0.441 175.522 174.900 0.301 0.000 1.226 56 G CA 0.251 45.456 45.100 0.175 0.000 0.997 56 G HN 0.499 nan 8.290 nan 0.000 0.551 57 F N 3.241 123.306 119.950 0.193 0.000 2.521 57 F HA 0.147 4.674 4.527 0.000 0.000 0.298 57 F C 1.937 177.841 175.800 0.173 0.000 1.289 57 F CA 1.088 59.273 58.000 0.307 0.000 1.315 57 F CB 0.046 39.154 39.000 0.180 0.000 1.257 57 F HN 1.119 nan 8.300 nan 0.000 0.541 58 N N 0.622 118.854 118.700 -0.780 0.000 2.693 58 N HA -0.299 4.441 4.740 0.000 0.000 0.255 58 N C -0.479 174.904 175.510 -0.212 0.000 0.975 58 N CA 0.317 53.016 53.050 -0.585 0.000 0.792 58 N CB -1.757 36.346 38.487 -0.641 0.000 0.931 58 N HN 0.605 nan 8.380 nan 0.000 0.541 59 T N 0.317 114.784 114.554 -0.145 0.000 2.909 59 T HA 0.448 4.798 4.350 0.000 0.000 0.286 59 T C 0.214 174.893 174.700 -0.036 0.000 1.002 59 T CA 0.408 62.465 62.100 -0.072 0.000 1.074 59 T CB 1.464 70.285 68.868 -0.078 0.000 0.984 59 T HN 0.418 nan 8.240 nan 0.000 0.495 60 T N 2.009 116.594 114.554 0.052 0.000 2.906 60 T HA 0.764 5.114 4.350 0.000 0.000 0.295 60 T C -0.774 174.097 174.700 0.286 0.000 1.061 60 T CA -0.972 61.228 62.100 0.167 0.000 1.000 60 T CB 1.299 70.205 68.868 0.064 0.000 1.103 60 T HN 0.705 nan 8.240 nan 0.000 0.486 61 F N -0.738 119.281 119.950 0.115 0.000 2.599 61 F HA 0.844 5.371 4.527 0.000 0.000 0.311 61 F C -0.415 175.512 175.800 0.211 0.000 1.076 61 F CA -1.003 57.097 58.000 0.167 0.000 0.937 61 F CB 2.070 41.234 39.000 0.273 0.000 1.282 61 F HN 0.838 nan 8.300 nan 0.000 0.460 62 T N 1.009 115.577 114.554 0.023 0.000 2.863 62 T HA 0.760 5.110 4.350 0.000 0.000 0.285 62 T C -1.347 173.387 174.700 0.056 0.000 1.009 62 T CA -0.581 61.464 62.100 -0.092 0.000 0.989 62 T CB 1.603 70.444 68.868 -0.045 0.000 1.004 62 T HN 0.720 nan 8.240 nan 0.000 0.455 63 V N 3.497 123.474 119.914 0.105 0.000 2.667 63 V HA 0.726 4.846 4.120 0.000 0.000 0.308 63 V C 0.173 176.439 176.094 0.287 0.000 1.048 63 V CA -1.131 61.329 62.300 0.266 0.000 0.928 63 V CB 1.774 33.898 31.823 0.501 0.000 1.004 63 V HN 1.057 nan 8.190 nan 0.000 0.444 64 R N 2.779 123.381 120.500 0.169 0.000 2.740 64 R HA 0.814 5.154 4.340 0.000 0.000 0.282 64 R C -1.484 174.824 176.300 0.015 0.000 0.969 64 R CA -0.709 55.462 56.100 0.118 0.000 0.918 64 R CB 1.892 32.218 30.300 0.044 0.000 1.175 64 R HN 0.941 nan 8.270 nan 0.000 0.464 65 K N 0.613 121.014 120.400 0.003 0.000 2.610 65 K HA 0.267 4.587 4.320 0.000 0.000 0.267 65 K C -1.562 175.015 176.600 -0.037 0.000 0.943 65 K CA -0.946 55.281 56.287 -0.100 0.000 0.862 65 K CB 1.096 33.406 32.500 -0.317 0.000 1.376 65 K HN 0.194 nan 8.250 nan 0.000 0.412 66 V N 0.783 120.667 119.914 -0.049 0.000 3.214 66 V HA 0.674 4.794 4.120 0.000 0.000 0.306 66 V C -0.206 175.884 176.094 -0.006 0.000 1.078 66 V CA -0.288 62.003 62.300 -0.016 0.000 1.077 66 V CB 1.478 33.282 31.823 -0.031 0.000 1.121 66 V HN 0.844 nan 8.190 nan 0.000 0.468 67 S N 0.640 116.369 115.700 0.048 0.000 2.536 67 S HA 0.446 4.916 4.470 0.000 0.000 0.246 67 S C -0.990 173.774 174.600 0.274 0.000 1.077 67 S CA -0.500 57.783 58.200 0.138 0.000 1.091 67 S CB -0.215 63.125 63.200 0.234 0.000 1.148 67 S HN 0.743 nan 8.310 nan 0.000 0.447 68 Y N 2.309 122.607 120.300 -0.004 0.000 3.305 68 Y HA -0.258 4.292 4.550 0.000 0.000 0.209 68 Y C 1.556 177.455 175.900 -0.002 0.000 1.354 68 Y CA 1.282 59.381 58.100 -0.002 0.000 1.392 68 Y CB -1.542 36.919 38.460 0.002 0.000 1.446 68 Y HN 1.473 nan 8.280 nan 0.000 0.553 69 G N -2.399 106.436 108.800 0.058 0.000 2.454 69 G HA2 -0.320 3.640 3.960 0.000 0.000 0.225 69 G HA3 -0.320 3.640 3.960 0.000 0.000 0.225 69 G C 0.014 174.939 174.900 0.043 0.000 1.138 69 G CA -0.186 44.939 45.100 0.042 0.000 0.667 69 G HN 0.712 nan 8.290 nan 0.000 0.512 70 V N 2.532 122.488 119.914 0.070 0.000 2.461 70 V HA 0.633 4.753 4.120 0.000 0.000 0.275 70 V C 1.279 177.405 176.094 0.053 0.000 1.047 70 V CA -0.058 62.275 62.300 0.055 0.000 0.955 70 V CB 1.092 32.950 31.823 0.059 0.000 0.988 70 V HN 0.894 nan 8.190 nan 0.000 0.471 71 G N 3.603 112.424 108.800 0.035 0.000 2.432 71 G HA2 0.512 4.472 3.960 0.000 0.000 0.257 71 G HA3 0.512 4.472 3.960 0.000 0.000 0.257 71 G C -0.734 174.198 174.900 0.053 0.000 1.238 71 G CA -0.178 44.943 45.100 0.034 0.000 0.838 71 G HN 0.600 nan 8.290 nan 0.000 0.547 72 V N 1.611 121.576 119.914 0.085 0.000 2.925 72 V HA 0.536 4.656 4.120 0.000 0.000 0.311 72 V C -0.502 175.697 176.094 0.175 0.000 1.104 72 V CA -0.840 61.534 62.300 0.124 0.000 0.954 72 V CB 2.298 34.239 31.823 0.197 0.000 1.022 72 V HN 0.865 nan 8.190 nan 0.000 0.427 73 E N 2.191 122.439 120.200 0.081 0.000 2.263 73 E HA 0.602 4.952 4.350 0.000 0.000 0.268 73 E C -0.995 175.490 176.600 -0.191 0.000 0.884 73 E CA -0.741 55.680 56.400 0.035 0.000 0.766 73 E CB 3.014 32.717 29.700 0.005 0.000 1.196 73 E HN 0.486 nan 8.360 nan 0.000 0.416 74 R N 2.519 122.781 120.500 -0.397 0.000 2.832 74 R HA 0.639 4.979 4.340 0.000 0.000 0.271 74 R C -0.901 174.931 176.300 -0.780 0.000 0.996 74 R CA -0.723 54.880 56.100 -0.829 0.000 0.977 74 R CB 1.308 30.670 30.300 -1.564 0.000 1.168 74 R HN 0.475 nan 8.270 nan 0.000 0.482 75 I N 3.085 123.113 120.570 -0.902 0.000 2.447 75 I HA 0.355 4.525 4.170 0.000 0.000 0.287 75 I C -1.214 174.418 176.117 -0.809 0.000 1.023 75 I CA -0.525 60.378 61.300 -0.662 0.000 1.083 75 I CB 1.395 39.185 38.000 -0.349 0.000 1.245 75 I HN 0.405 nan 8.210 nan 0.000 0.434 76 F N 6.315 125.941 119.950 -0.540 0.000 2.546 76 F HA 0.564 5.091 4.527 0.000 0.000 0.320 76 F C -2.485 173.302 175.800 -0.023 0.000 1.076 76 F CA -2.906 54.898 58.000 -0.327 0.000 0.928 76 F CB 1.247 40.040 39.000 -0.346 0.000 1.189 76 F HN 0.157 nan 8.300 nan 0.000 0.465 77 P HA 0.139 nan 4.420 nan 0.000 0.291 77 P C 0.822 178.312 177.300 0.317 0.000 1.340 77 P CA -0.272 62.957 63.100 0.216 0.000 0.799 77 P CB 0.911 32.691 31.700 0.135 0.000 0.917 78 L N 3.524 124.892 121.223 0.242 0.000 2.450 78 L HA -0.176 4.164 4.340 0.000 0.000 0.225 78 L C 0.079 176.978 176.870 0.049 0.000 1.145 78 L CA 2.073 56.962 54.840 0.082 0.000 0.801 78 L CB -0.638 41.285 42.059 -0.226 0.000 0.924 78 L HN 0.588 nan 8.230 nan 0.000 0.447 79 H N -1.557 117.672 119.070 0.265 0.000 2.505 79 H HA 0.148 4.704 4.556 0.000 0.000 0.260 79 H C 0.242 175.761 175.328 0.317 0.000 1.168 79 H CA -0.328 55.903 56.048 0.304 0.000 0.945 79 H CB 0.582 30.623 29.762 0.465 0.000 1.800 79 H HN 0.063 nan 8.280 nan 0.000 0.586 80 S N 1.574 117.496 115.700 0.370 0.000 2.465 80 S HA 0.112 4.582 4.470 0.000 0.000 0.279 80 S C -1.654 173.080 174.600 0.223 0.000 1.201 80 S CA -1.493 56.892 58.200 0.309 0.000 1.053 80 S CB 0.856 64.272 63.200 0.360 0.000 0.953 80 S HN 0.156 nan 8.310 nan 0.000 0.488 81 P HA -0.008 nan 4.420 nan 0.000 0.226 81 P C 0.429 177.731 177.300 0.004 0.000 1.146 81 P CA 0.736 63.897 63.100 0.101 0.000 0.773 81 P CB 0.119 31.887 31.700 0.114 0.000 0.772 82 L N -1.747 119.430 121.223 -0.076 0.000 2.611 82 L HA 0.121 4.461 4.340 0.000 0.000 0.229 82 L C 0.754 177.374 176.870 -0.415 0.000 1.137 82 L CA 0.448 55.072 54.840 -0.360 0.000 0.901 82 L CB -0.314 41.314 42.059 -0.719 0.000 1.098 82 L HN -0.090 nan 8.230 nan 0.000 0.456 83 I N 0.018 120.558 120.570 -0.050 0.000 2.337 83 I HA 0.064 4.234 4.170 0.000 0.000 0.285 83 I C 1.198 177.353 176.117 0.064 0.000 1.041 83 I CA -0.280 61.085 61.300 0.109 0.000 1.199 83 I CB 1.364 39.506 38.000 0.236 0.000 1.370 83 I HN 0.207 nan 8.210 nan 0.000 0.470 84 Q N 7.218 127.040 119.800 0.038 0.000 2.224 84 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 84 Q C 0.201 176.225 176.000 0.041 0.000 0.970 84 Q CA 1.074 56.895 55.803 0.031 0.000 0.865 84 Q CB 0.246 28.997 28.738 0.021 0.000 0.922 84 Q HN 0.710 nan 8.270 nan 0.000 0.445 85 K N -0.969 119.460 120.400 0.049 0.000 2.870 85 K HA 0.358 4.678 4.320 0.000 0.000 0.290 85 K C -1.917 174.695 176.600 0.020 0.000 1.070 85 K CA -0.719 55.590 56.287 0.035 0.000 0.843 85 K CB 0.619 33.134 32.500 0.025 0.000 1.475 85 K HN 0.195 nan 8.250 nan 0.000 0.359 86 I N 1.403 121.971 120.570 -0.003 0.000 2.500 86 I HA 0.444 4.614 4.170 0.000 0.000 0.286 86 I C -1.609 174.471 176.117 -0.062 0.000 1.063 86 I CA -0.542 60.726 61.300 -0.054 0.000 1.062 86 I CB 1.754 39.685 38.000 -0.115 0.000 1.223 86 I HN 0.647 nan 8.210 nan 0.000 0.435 87 D N 7.480 127.842 120.400 -0.063 0.000 2.225 87 D HA 0.362 5.002 4.640 0.000 0.000 0.249 87 D C -0.278 175.968 176.300 -0.090 0.000 1.052 87 D CA 0.042 54.010 54.000 -0.054 0.000 0.909 87 D CB 2.698 43.476 40.800 -0.037 0.000 1.186 87 D HN 0.590 nan 8.370 nan 0.000 0.431 88 I N 0.819 121.349 120.570 -0.068 0.000 2.330 88 I HA 0.136 4.306 4.170 0.000 0.000 0.289 88 I C 0.507 176.594 176.117 -0.050 0.000 1.001 88 I CA -0.539 60.715 61.300 -0.077 0.000 1.193 88 I CB 1.307 39.286 38.000 -0.036 0.000 1.345 88 I HN 0.181 nan 8.210 nan 0.000 0.461 89 V N 3.372 123.251 119.914 -0.058 0.000 3.506 89 V HA 0.417 4.537 4.120 0.000 0.000 0.263 89 V C 0.364 176.439 176.094 -0.031 0.000 1.203 89 V CA 0.957 63.231 62.300 -0.043 0.000 1.133 89 V CB -0.862 30.930 31.823 -0.053 0.000 0.802 89 V HN 0.900 nan 8.190 nan 0.000 0.459 90 Q N 0.146 119.930 119.800 -0.026 0.000 2.721 90 Q HA 0.461 4.801 4.340 0.000 0.000 0.282 90 Q C -1.744 174.257 176.000 0.002 0.000 0.932 90 Q CA -0.537 55.259 55.803 -0.012 0.000 0.816 90 Q CB 1.385 30.113 28.738 -0.016 0.000 1.506 90 Q HN 0.358 nan 8.270 nan 0.000 0.399 91 R N 0.825 121.331 120.500 0.011 0.000 2.534 91 R HA 0.862 5.202 4.340 0.000 0.000 0.301 91 R C -0.456 175.858 176.300 0.023 0.000 0.961 91 R CA -0.332 55.783 56.100 0.024 0.000 0.871 91 R CB 1.825 32.141 30.300 0.025 0.000 1.170 91 R HN 0.750 nan 8.270 nan 0.000 0.446 92 G N 1.251 110.071 108.800 0.032 0.000 2.481 92 G HA2 0.428 4.388 3.960 0.000 0.000 0.315 92 G HA3 0.428 4.388 3.960 0.000 0.000 0.315 92 G C -0.924 174.000 174.900 0.040 0.000 1.231 92 G CA -0.644 44.476 45.100 0.033 0.000 0.968 92 G HN 0.261 nan 8.290 nan 0.000 0.482 93 R N 1.252 121.775 120.500 0.038 0.000 2.220 93 R HA 0.543 4.883 4.340 0.000 0.000 0.340 93 R C 1.005 177.337 176.300 0.053 0.000 1.076 93 R CA 0.475 56.598 56.100 0.039 0.000 0.920 93 R CB 0.535 30.854 30.300 0.031 0.000 1.062 93 R HN 0.494 nan 8.270 nan 0.000 0.469 94 A N 3.827 126.680 122.820 0.055 0.000 1.831 94 A HA 0.081 4.401 4.320 0.000 0.000 0.213 94 A C 1.123 178.745 177.584 0.063 0.000 1.223 94 A CA 1.215 53.296 52.037 0.075 0.000 0.604 94 A CB -0.182 18.857 19.000 0.066 0.000 0.878 94 A HN 0.765 nan 8.150 nan 0.000 0.450 95 R N -2.678 117.841 120.500 0.033 0.000 3.205 95 R HA -0.109 4.231 4.340 0.000 0.000 0.425 95 R C 0.338 176.636 176.300 -0.004 0.000 0.465 95 R CA 1.953 58.057 56.100 0.007 0.000 1.455 95 R CB -1.296 29.000 30.300 -0.008 0.000 1.999 95 R HN 0.737 nan 8.270 nan 0.000 0.317 96 R N -1.754 118.755 120.500 0.016 0.000 2.774 96 R HA 0.737 5.077 4.340 0.000 0.000 0.272 96 R C 0.462 176.780 176.300 0.029 0.000 1.000 96 R CA 0.122 56.229 56.100 0.012 0.000 0.906 96 R CB 1.158 31.453 30.300 -0.008 0.000 1.227 96 R HN 0.036 nan 8.270 nan 0.000 0.468 97 A N 1.747 124.578 122.820 0.019 0.000 1.831 97 A HA 0.145 4.465 4.320 0.000 0.000 0.213 97 A C -0.070 177.500 177.584 -0.024 0.000 1.223 97 A CA 1.094 53.136 52.037 0.008 0.000 0.604 97 A CB -0.219 18.788 19.000 0.011 0.000 0.878 97 A HN 0.408 nan 8.150 nan 0.000 0.450 98 K N 0.761 121.126 120.400 -0.058 0.000 2.262 98 K HA 0.459 4.779 4.320 0.000 0.000 0.282 98 K C -0.979 175.483 176.600 -0.230 0.000 1.066 98 K CA -0.099 56.019 56.287 -0.282 0.000 0.901 98 K CB 0.950 33.276 32.500 -0.291 0.000 1.089 98 K HN 0.333 nan 8.250 nan 0.000 0.476 99 L N 1.224 122.304 121.223 -0.238 0.000 2.843 99 L HA 0.379 4.719 4.340 0.000 0.000 0.234 99 L C -0.121 176.692 176.870 -0.094 0.000 1.264 99 L CA -0.263 54.630 54.840 0.088 0.000 1.052 99 L CB -0.585 41.593 42.059 0.198 0.000 1.372 99 L HN 0.501 nan 8.230 nan 0.000 0.466 100 Y N -0.088 120.297 120.300 0.142 0.000 2.352 100 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 100 Y C 2.155 178.062 175.900 0.011 0.000 1.136 100 Y CA 1.179 59.306 58.100 0.046 0.000 1.227 100 Y CB -0.593 37.910 38.460 0.072 0.000 0.991 100 Y HN 0.562 nan 8.280 nan 0.000 0.545 101 F N 1.193 121.243 119.950 0.166 0.000 2.346 101 F HA -0.206 4.321 4.527 0.000 0.000 0.301 101 F C 1.628 177.468 175.800 0.067 0.000 1.070 101 F CA 0.584 58.644 58.000 0.100 0.000 1.407 101 F CB -1.356 37.687 39.000 0.071 0.000 1.072 101 F HN 0.192 nan 8.300 nan 0.000 0.543 102 I N -1.040 119.073 120.570 -0.761 0.000 3.564 102 I HA 0.158 4.328 4.170 0.000 0.000 0.294 102 I C 1.708 177.696 176.117 -0.214 0.000 1.289 102 I CA 0.295 61.247 61.300 -0.580 0.000 1.325 102 I CB -0.403 37.218 38.000 -0.631 0.000 1.039 102 I HN 0.054 nan 8.210 nan 0.000 0.474 103 R N 0.985 121.424 120.500 -0.101 0.000 2.299 103 R HA 0.144 4.484 4.340 0.000 0.000 0.197 103 R C 0.623 176.917 176.300 -0.011 0.000 0.971 103 R CA 0.238 56.320 56.100 -0.030 0.000 1.030 103 R CB -0.105 30.206 30.300 0.019 0.000 0.932 103 R HN 0.452 nan 8.270 nan 0.000 0.477 104 N N 0.916 119.614 118.700 -0.004 0.000 2.273 104 N HA 0.116 4.856 4.740 0.000 0.000 0.231 104 N C -0.518 175.001 175.510 0.015 0.000 1.134 104 N CA 0.232 53.294 53.050 0.020 0.000 0.856 104 N CB 0.938 39.458 38.487 0.054 0.000 1.068 104 N HN 0.171 nan 8.380 nan 0.000 0.510 105 L N -2.490 118.725 121.223 -0.014 0.000 3.390 105 L HA 0.243 4.583 4.340 0.000 0.000 0.223 105 L C -0.762 176.083 176.870 -0.041 0.000 0.985 105 L CA -0.452 54.381 54.840 -0.012 0.000 1.289 105 L CB -0.134 41.935 42.059 0.017 0.000 1.682 105 L HN -0.201 nan 8.230 nan 0.000 0.675 106 S N -1.253 114.425 115.700 -0.038 0.000 2.573 106 S HA 0.228 4.698 4.470 0.000 0.000 0.244 106 S C 0.272 174.851 174.600 -0.035 0.000 0.984 106 S CA -0.274 57.897 58.200 -0.048 0.000 1.001 106 S CB -0.308 62.864 63.200 -0.046 0.000 0.788 106 S HN 0.810 nan 8.310 nan 0.000 0.456 107 D N 1.382 121.768 120.400 -0.023 0.000 2.567 107 D HA 0.190 4.830 4.640 0.000 0.000 0.275 107 D C 1.206 177.499 176.300 -0.012 0.000 1.195 107 D CA -1.063 52.927 54.000 -0.016 0.000 1.087 107 D CB 0.529 41.325 40.800 -0.008 0.000 1.165 107 D HN 0.047 nan 8.370 nan 0.000 0.609 108 R N -0.294 120.201 120.500 -0.008 0.000 2.244 108 R HA -0.198 4.142 4.340 0.000 0.000 0.252 108 R C 1.159 177.462 176.300 0.005 0.000 1.177 108 R CA 1.568 57.666 56.100 -0.003 0.000 1.004 108 R CB 0.014 30.314 30.300 -0.001 0.000 0.873 108 R HN 0.340 nan 8.270 nan 0.000 0.469 109 E N 0.069 120.276 120.200 0.010 0.000 2.385 109 E HA -0.080 4.270 4.350 0.000 0.000 0.194 109 E C 1.597 178.215 176.600 0.029 0.000 1.013 109 E CA 0.264 56.680 56.400 0.026 0.000 0.866 109 E CB -0.046 29.676 29.700 0.037 0.000 0.832 109 E HN 0.343 nan 8.360 nan 0.000 0.500 110 I N 1.558 122.128 120.570 0.001 0.000 2.315 110 I HA -0.177 3.993 4.170 0.000 0.000 0.248 110 I C 1.044 177.158 176.117 -0.005 0.000 1.117 110 I CA 0.926 62.210 61.300 -0.026 0.000 1.404 110 I CB 0.043 38.008 38.000 -0.058 0.000 1.071 110 I HN -0.084 nan 8.210 nan 0.000 0.419 111 R N 0.712 121.212 120.500 -0.001 0.000 2.571 111 R HA 0.312 4.652 4.340 0.000 0.000 0.259 111 R C 0.736 177.050 176.300 0.023 0.000 1.226 111 R CA -0.006 56.098 56.100 0.006 0.000 1.157 111 R CB -0.314 29.984 30.300 -0.003 0.000 1.220 111 R HN 0.266 nan 8.270 nan 0.000 0.605 112 R N -1.787 118.726 120.500 0.023 0.000 3.989 112 R HA -0.257 4.083 4.340 0.000 0.000 0.335 112 R C 0.191 176.519 176.300 0.046 0.000 1.223 112 R CA 2.154 58.272 56.100 0.029 0.000 0.962 112 R CB -1.333 28.981 30.300 0.023 0.000 1.393 112 R HN 0.627 nan 8.270 nan 0.000 0.554 113 K N -0.125 120.313 120.400 0.064 0.000 2.567 113 K HA 0.470 4.790 4.320 0.000 0.000 0.218 113 K C -0.472 176.195 176.600 0.112 0.000 1.440 113 K CA 0.454 56.806 56.287 0.108 0.000 0.995 113 K CB 1.016 33.618 32.500 0.170 0.000 1.186 113 K HN 0.276 nan 8.250 nan 0.000 0.593 114 L N 1.651 122.916 121.223 0.071 0.000 2.489 114 L HA 0.439 4.779 4.340 0.000 0.000 0.257 114 L C -0.313 176.577 176.870 0.033 0.000 1.215 114 L CA -0.281 54.593 54.840 0.056 0.000 0.915 114 L CB 1.581 43.663 42.059 0.039 0.000 1.146 114 L HN -0.076 nan 8.230 nan 0.000 0.494 115 R N 2.813 123.332 120.500 0.032 0.000 3.534 115 R HA 0.568 4.908 4.340 0.000 0.000 0.312 115 R C 0.204 176.514 176.300 0.016 0.000 1.419 115 R CA 0.242 56.354 56.100 0.020 0.000 1.262 115 R CB 0.245 30.556 30.300 0.020 0.000 1.437 115 R HN 0.637 nan 8.270 nan 0.000 0.627 116 A N 1.135 123.964 122.820 0.016 0.000 2.431 116 A HA -0.176 4.144 4.320 0.000 0.000 0.685 116 A C -0.679 176.914 177.584 0.016 0.000 0.140 116 A CA 0.327 52.372 52.037 0.013 0.000 0.038 116 A CB -0.481 18.524 19.000 0.008 0.000 3.966 116 A HN 0.572 nan 8.150 nan 0.000 0.547 117 D N 2.506 122.917 120.400 0.018 0.000 2.524 117 D HA 0.306 4.946 4.640 0.000 0.000 0.222 117 D C 1.630 177.938 176.300 0.014 0.000 1.142 117 D CA -0.538 53.472 54.000 0.018 0.000 0.973 117 D CB 0.225 41.038 40.800 0.022 0.000 1.025 117 D HN 0.454 nan 8.370 nan 0.000 0.519 118 R N 2.368 122.874 120.500 0.011 0.000 2.143 118 R HA -0.227 4.113 4.340 0.000 0.000 0.239 118 R C 1.844 178.149 176.300 0.009 0.000 1.126 118 R CA 1.260 57.365 56.100 0.009 0.000 0.927 118 R CB -0.482 29.822 30.300 0.007 0.000 0.860 118 R HN 0.465 nan 8.270 nan 0.000 0.433 119 K N 0.403 120.809 120.400 0.009 0.000 2.090 119 K HA -0.257 4.063 4.320 0.000 0.000 0.218 119 K C 2.186 178.792 176.600 0.009 0.000 1.055 119 K CA 2.356 58.648 56.287 0.008 0.000 0.941 119 K CB -0.079 32.426 32.500 0.009 0.000 0.722 119 K HN 0.177 nan 8.250 nan 0.000 0.458 120 R N -0.196 120.311 120.500 0.012 0.000 2.100 120 R HA 0.084 4.424 4.340 0.000 0.000 0.220 120 R C 2.479 178.787 176.300 0.013 0.000 1.091 120 R CA 1.047 57.155 56.100 0.014 0.000 0.986 120 R CB -0.170 30.141 30.300 0.019 0.000 0.888 120 R HN 0.264 nan 8.270 nan 0.000 0.444 121 I N 1.498 122.075 120.570 0.013 0.000 2.248 121 I HA -0.305 3.865 4.170 0.000 0.000 0.248 121 I C 1.336 177.458 176.117 0.008 0.000 1.107 121 I CA 1.312 62.618 61.300 0.010 0.000 1.373 121 I CB -0.256 37.749 38.000 0.008 0.000 1.055 121 I HN 0.162 nan 8.210 nan 0.000 0.418 122 D N 0.311 120.716 120.400 0.007 0.000 2.178 122 D HA -0.117 4.523 4.640 0.000 0.000 0.202 122 D C 1.843 178.147 176.300 0.006 0.000 0.974 122 D CA 0.852 54.855 54.000 0.006 0.000 0.841 122 D CB -0.065 40.738 40.800 0.005 0.000 0.953 122 D HN 0.493 nan 8.370 nan 0.000 0.478 123 Q N 0.444 120.248 119.800 0.007 0.000 1.369 123 Q HA -0.052 4.288 4.340 0.000 0.000 0.837 123 Q C 0.959 176.964 176.000 0.008 0.000 0.905 123 Q CA 0.549 56.356 55.803 0.007 0.000 0.819 123 Q CB 0.009 28.752 28.738 0.008 0.000 2.343 123 Q HN -0.089 nan 8.270 nan 0.000 0.188 124 D N -0.475 119.931 120.400 0.010 0.000 3.980 124 D HA -0.385 4.255 4.640 0.000 0.000 0.406 124 D C 1.502 177.807 176.300 0.007 0.000 0.804 124 D CA 2.738 56.745 54.000 0.010 0.000 1.510 124 D CB -0.697 40.111 40.800 0.012 0.000 0.720 124 D HN 0.501 nan 8.370 nan 0.000 0.494 125 R N 1.507 122.010 120.500 0.006 0.000 2.062 125 R HA 0.032 4.372 4.340 0.000 0.000 0.231 125 R C 2.191 178.493 176.300 0.004 0.000 1.136 125 R CA 2.088 58.191 56.100 0.004 0.000 0.948 125 R CB -0.738 29.564 30.300 0.003 0.000 0.845 125 R HN 0.342 nan 8.270 nan 0.000 0.430 126 A N 0.838 123.660 122.820 0.004 0.000 2.076 126 A HA -0.011 4.309 4.320 0.000 0.000 0.220 126 A C 2.223 179.809 177.584 0.003 0.000 1.160 126 A CA 1.715 53.754 52.037 0.003 0.000 0.653 126 A CB -0.443 18.558 19.000 0.003 0.000 0.801 126 A HN 0.625 nan 8.150 nan 0.000 0.455 127 A N -1.135 121.688 122.820 0.004 0.000 2.220 127 A HA 0.147 4.467 4.320 0.000 0.000 0.211 127 A C 1.862 179.449 177.584 0.004 0.000 1.176 127 A CA 0.933 52.973 52.037 0.004 0.000 0.834 127 A CB -0.128 18.875 19.000 0.006 0.000 0.868 127 A HN 0.553 nan 8.150 nan 0.000 0.488 128 E N -0.012 120.190 120.200 0.004 0.000 2.216 128 E HA -0.045 4.305 4.350 0.000 0.000 0.192 128 E C 1.633 178.235 176.600 0.003 0.000 0.973 128 E CA 0.197 56.599 56.400 0.004 0.000 0.851 128 E CB -0.088 29.614 29.700 0.004 0.000 0.804 128 E HN 0.368 nan 8.360 nan 0.000 0.477 129 R N 0.280 120.781 120.500 0.002 0.000 2.127 129 R HA 0.140 4.480 4.340 0.000 0.000 0.217 129 R C 2.214 178.515 176.300 0.002 0.000 1.074 129 R CA 0.879 56.980 56.100 0.002 0.000 0.991 129 R CB -0.328 29.972 30.300 0.001 0.000 0.895 129 R HN 0.173 nan 8.270 nan 0.000 0.450 130 A N 1.343 124.165 122.820 0.002 0.000 1.877 130 A HA -0.064 4.256 4.320 0.000 0.000 0.216 130 A C 2.230 179.815 177.584 0.002 0.000 1.186 130 A CA 1.778 53.816 52.037 0.002 0.000 0.620 130 A CB -0.503 18.498 19.000 0.002 0.000 0.822 130 A HN 0.305 nan 8.150 nan 0.000 0.443 131 A N -0.789 122.032 122.820 0.002 0.000 2.209 131 A HA -0.016 4.304 4.320 0.000 0.000 0.212 131 A C 1.961 179.546 177.584 0.002 0.000 1.158 131 A CA 1.560 53.598 52.037 0.002 0.000 0.742 131 A CB -0.386 18.615 19.000 0.003 0.000 0.790 131 A HN 0.577 nan 8.150 nan 0.000 0.472 132 K N -0.124 120.277 120.400 0.002 0.000 2.167 132 K HA -0.075 4.245 4.320 0.000 0.000 0.203 132 K C 1.559 178.160 176.600 0.001 0.000 1.052 132 K CA 1.401 57.688 56.287 0.001 0.000 0.956 132 K CB -0.026 32.475 32.500 0.001 0.000 0.735 132 K HN 0.620 nan 8.250 nan 0.000 0.451 133 E N 0.080 120.281 120.200 0.001 0.000 2.162 133 E HA -0.030 4.320 4.350 0.000 0.000 0.193 133 E C 0.746 177.346 176.600 0.000 0.000 0.953 133 E CA 0.152 56.552 56.400 0.000 0.000 0.849 133 E CB 0.280 29.980 29.700 0.000 0.000 0.810 133 E HN 0.194 nan 8.360 nan 0.000 0.470 134 E N 0.392 120.593 120.200 0.000 0.000 2.381 134 E HA -0.036 4.314 4.350 0.000 0.000 0.198 134 E C 0.551 177.151 176.600 -0.000 0.000 1.204 134 E CA 0.268 56.668 56.400 0.000 0.000 0.998 134 E CB 0.490 30.191 29.700 0.000 0.000 1.080 134 E HN 0.257 nan 8.360 nan 0.000 0.481 135 A N -0.095 122.724 122.820 -0.000 0.000 1.633 135 A HA -0.080 4.240 4.320 0.000 0.000 0.212 135 A C 1.971 179.555 177.584 -0.000 0.000 1.823 135 A CA 0.381 52.418 52.037 -0.000 0.000 1.343 135 A CB -0.014 18.986 19.000 0.000 0.000 1.309 135 A HN 0.192 nan 8.150 nan 0.000 0.404 136 Q N 0.272 120.072 119.800 -0.000 0.000 1.993 136 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 136 Q C 0.373 176.373 176.000 -0.000 0.000 0.984 136 Q CA 1.333 57.136 55.803 -0.000 0.000 0.837 136 Q CB -0.314 28.424 28.738 -0.000 0.000 0.902 136 Q HN 0.369 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543