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 1inn_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVESFDLDHT KVKAPYVRLA GVKTTPKGDQ ISKYDLRFLQ PNQGAIDPAA DATA SEQUENCE IHTLEHLLAG YXRDHLEGVV DVSPXGCRTG XYXAVIGEPD EQGVXKAFEA DATA SEQUENCE ALKDTAGHDQ PIPGVSELEC GNYRDHDLAA ARQHARDVLD QGLKVQETIL DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.473 175.510 -0.061 0.000 1.280 6 N CA 0.000 53.053 53.050 0.005 0.000 0.885 6 N CB 0.000 38.490 38.487 0.005 0.000 1.341 7 V N 2.526 122.367 119.914 -0.121 0.000 2.328 7 V HA 0.275 4.397 4.120 0.003 0.000 0.278 7 V C 1.203 177.117 176.094 -0.299 0.000 1.021 7 V CA -0.313 61.788 62.300 -0.331 0.000 0.838 7 V CB 1.458 32.835 31.823 -0.743 0.000 0.999 7 V HN 0.129 nan 8.190 nan 0.000 0.447 8 E N 2.086 122.171 120.200 -0.192 0.000 2.171 8 E HA -0.200 4.152 4.350 0.003 0.000 0.197 8 E C 2.005 178.559 176.600 -0.076 0.000 0.997 8 E CA 1.588 57.925 56.400 -0.105 0.000 0.810 8 E CB -0.031 29.612 29.700 -0.095 0.000 0.738 8 E HN 0.737 nan 8.360 nan 0.000 0.467 9 S N 0.683 116.285 115.700 -0.164 0.000 2.387 9 S HA -0.160 4.312 4.470 0.003 0.000 0.230 9 S C 1.592 176.315 174.600 0.205 0.000 1.035 9 S CA 1.125 59.326 58.200 0.000 0.000 1.014 9 S CB -0.390 62.779 63.200 -0.052 0.000 0.836 9 S HN 0.312 nan 8.310 nan 0.000 0.466 10 F N 1.414 121.436 119.950 0.120 0.000 2.546 10 F HA -0.033 4.495 4.527 0.002 0.000 0.298 10 F C 1.667 177.532 175.800 0.109 0.000 1.120 10 F CA -0.014 58.051 58.000 0.108 0.000 1.456 10 F CB -0.147 38.885 39.000 0.053 0.000 1.088 10 F HN 0.129 nan 8.300 nan 0.000 0.572 11 D N 0.521 121.066 120.400 0.241 0.000 2.348 11 D HA 0.029 4.671 4.640 0.003 0.000 0.211 11 D C 0.587 176.966 176.300 0.132 0.000 0.998 11 D CA 0.331 54.424 54.000 0.154 0.000 0.873 11 D CB 0.034 40.887 40.800 0.088 0.000 0.925 11 D HN 0.134 nan 8.370 nan 0.000 0.524 12 L N 1.517 122.835 121.223 0.158 0.000 2.367 12 L HA 0.160 4.502 4.340 0.003 0.000 0.275 12 L C -0.050 176.905 176.870 0.142 0.000 1.129 12 L CA -0.232 54.650 54.840 0.071 0.000 0.839 12 L CB 0.930 42.957 42.059 -0.054 0.000 1.133 12 L HN -0.270 nan 8.230 nan 0.000 0.453 13 D N 2.814 123.258 120.400 0.074 0.000 2.402 13 D HA 0.042 4.684 4.640 0.003 0.000 0.235 13 D C 0.726 177.091 176.300 0.108 0.000 1.226 13 D CA 0.049 54.118 54.000 0.114 0.000 0.918 13 D CB 0.405 41.240 40.800 0.058 0.000 1.043 13 D HN 0.645 nan 8.370 nan 0.000 0.506 14 H N 0.884 119.994 119.070 0.065 0.000 2.543 14 H HA -0.080 4.477 4.556 0.002 0.000 0.286 14 H C 2.009 177.377 175.328 0.065 0.000 1.037 14 H CA 1.718 57.813 56.048 0.078 0.000 1.250 14 H CB 0.221 30.032 29.762 0.082 0.000 1.373 14 H HN 0.425 nan 8.280 nan 0.000 0.580 15 T N -2.461 112.186 114.554 0.155 0.000 3.067 15 T HA 0.018 4.370 4.350 0.003 0.000 0.257 15 T C 1.584 176.324 174.700 0.067 0.000 1.105 15 T CA 0.305 62.464 62.100 0.099 0.000 1.104 15 T CB 0.248 69.159 68.868 0.071 0.000 0.925 15 T HN 0.158 nan 8.240 nan 0.000 0.498 16 K N 1.561 121.991 120.400 0.050 0.000 2.352 16 K HA 0.248 4.570 4.320 0.003 0.000 0.194 16 K C 1.148 177.745 176.600 -0.005 0.000 1.038 16 K CA 0.236 56.534 56.287 0.018 0.000 1.023 16 K CB 0.422 32.924 32.500 0.003 0.000 0.840 16 K HN 0.535 nan 8.250 nan 0.000 0.519 17 V N 0.311 120.223 119.914 -0.004 0.000 3.133 17 V HA 0.262 4.384 4.120 0.003 0.000 0.305 17 V C -0.099 176.035 176.094 0.067 0.000 1.084 17 V CA -0.595 61.679 62.300 -0.043 0.000 1.089 17 V CB 0.689 32.475 31.823 -0.063 0.000 1.073 17 V HN -0.042 nan 8.190 nan 0.000 0.477 18 K N 2.398 122.853 120.400 0.092 0.000 2.579 18 K HA 0.647 4.969 4.320 0.003 0.000 0.225 18 K C -0.161 176.623 176.600 0.307 0.000 0.992 18 K CA -0.050 56.329 56.287 0.154 0.000 1.018 18 K CB 1.301 33.847 32.500 0.076 0.000 1.249 18 K HN 1.067 nan 8.250 nan 0.000 0.489 19 A N 4.253 127.244 122.820 0.285 0.000 2.386 19 A HA 0.462 4.784 4.320 0.003 0.000 0.248 19 A C -1.961 175.684 177.584 0.101 0.000 1.082 19 A CA -0.791 51.349 52.037 0.171 0.000 0.789 19 A CB -0.259 18.763 19.000 0.036 0.000 1.025 19 A HN 0.357 nan 8.150 nan 0.000 0.490 20 P HA 0.546 nan 4.420 nan 0.000 0.281 20 P C -1.410 175.926 177.300 0.061 0.000 1.249 20 P CA 0.183 63.258 63.100 -0.042 0.000 0.810 20 P CB 0.886 32.534 31.700 -0.086 0.000 1.008 21 Y N -1.594 118.733 120.300 0.045 0.000 2.750 21 Y HA 0.656 5.210 4.550 0.007 0.000 0.335 21 Y C -1.939 173.990 175.900 0.049 0.000 1.252 21 Y CA -1.475 56.653 58.100 0.045 0.000 1.064 21 Y CB 0.201 38.675 38.460 0.023 0.000 1.321 21 Y HN 0.114 nan 8.280 nan 0.000 0.451 22 V N 2.382 122.530 119.914 0.391 0.000 2.604 22 V HA 0.718 4.840 4.120 0.003 0.000 0.305 22 V C -0.730 175.567 176.094 0.339 0.000 1.043 22 V CA -0.770 61.682 62.300 0.254 0.000 0.888 22 V CB 1.730 33.621 31.823 0.113 0.000 0.995 22 V HN 0.821 nan 8.190 nan 0.000 0.429 23 R N 3.803 124.508 120.500 0.341 0.000 2.564 23 R HA 0.508 4.850 4.340 0.003 0.000 0.284 23 R C -1.636 174.793 176.300 0.214 0.000 1.031 23 R CA -0.887 55.342 56.100 0.215 0.000 0.904 23 R CB 1.756 32.121 30.300 0.108 0.000 1.199 23 R HN 0.624 nan 8.270 nan 0.000 0.443 24 L N 4.633 125.934 121.223 0.130 0.000 2.500 24 L HA 0.264 4.606 4.340 0.003 0.000 0.272 24 L C 0.543 177.372 176.870 -0.069 0.000 1.149 24 L CA 0.817 55.613 54.840 -0.073 0.000 0.897 24 L CB 1.168 43.185 42.059 -0.068 0.000 1.178 24 L HN 0.885 nan 8.230 nan 0.000 0.473 25 A N 3.820 126.589 122.820 -0.085 0.000 2.044 25 A HA 0.628 4.950 4.320 0.003 0.000 0.213 25 A C 0.930 178.471 177.584 -0.073 0.000 1.169 25 A CA 0.789 52.824 52.037 -0.004 0.000 0.724 25 A CB -0.300 18.794 19.000 0.156 0.000 0.840 25 A HN 0.910 nan 8.150 nan 0.000 0.463 26 G N -2.209 106.502 108.800 -0.147 0.000 2.489 26 G HA2 0.488 4.450 3.960 0.003 0.000 0.291 26 G HA3 0.488 4.450 3.960 0.003 0.000 0.291 26 G C -1.836 172.967 174.900 -0.162 0.000 1.487 26 G CA -0.061 44.958 45.100 -0.135 0.000 0.795 26 G HN 0.572 nan 8.290 nan 0.000 0.513 27 V N 0.556 120.400 119.914 -0.117 0.000 2.686 27 V HA 0.636 4.758 4.120 0.003 0.000 0.306 27 V C -0.324 175.725 176.094 -0.075 0.000 1.065 27 V CA -0.950 61.289 62.300 -0.102 0.000 0.894 27 V CB 1.819 33.594 31.823 -0.080 0.000 1.004 27 V HN 0.761 nan 8.190 nan 0.000 0.424 28 K N 1.606 121.966 120.400 -0.067 0.000 2.340 28 K HA 0.813 5.135 4.320 0.003 0.000 0.244 28 K C -0.884 175.694 176.600 -0.038 0.000 0.973 28 K CA -0.738 55.517 56.287 -0.053 0.000 0.828 28 K CB 2.562 35.027 32.500 -0.058 0.000 1.226 28 K HN 0.707 nan 8.250 nan 0.000 0.437 29 T N 1.087 115.623 114.554 -0.030 0.000 2.856 29 T HA 0.266 4.618 4.350 0.003 0.000 0.283 29 T C -0.094 174.595 174.700 -0.020 0.000 1.008 29 T CA -0.743 61.344 62.100 -0.021 0.000 0.997 29 T CB 1.543 70.401 68.868 -0.017 0.000 0.992 29 T HN 0.731 nan 8.240 nan 0.000 0.454 30 T N 0.738 115.283 114.554 -0.015 0.000 2.788 30 T HA 0.287 4.639 4.350 0.003 0.000 0.287 30 T C -1.702 172.992 174.700 -0.012 0.000 1.007 30 T CA -1.535 60.557 62.100 -0.013 0.000 1.005 30 T CB 0.257 69.119 68.868 -0.010 0.000 1.012 30 T HN 0.161 nan 8.240 nan 0.000 0.530 31 P HA -0.053 nan 4.420 nan 0.000 0.216 31 P C 1.175 178.471 177.300 -0.007 0.000 1.150 31 P CA 1.204 64.298 63.100 -0.009 0.000 0.843 31 P CB 0.059 31.754 31.700 -0.009 0.000 0.787 32 K N -2.168 118.229 120.400 -0.006 0.000 2.459 32 K HA 0.194 4.516 4.320 0.003 0.000 0.193 32 K C 1.162 177.759 176.600 -0.004 0.000 1.030 32 K CA 0.863 57.147 56.287 -0.004 0.000 1.026 32 K CB -0.128 32.370 32.500 -0.003 0.000 0.809 32 K HN 0.202 nan 8.250 nan 0.000 0.504 33 G N 1.723 110.520 108.800 -0.005 0.000 2.184 33 G HA2 -0.153 3.809 3.960 0.003 0.000 0.206 33 G HA3 -0.153 3.809 3.960 0.003 0.000 0.206 33 G C -0.474 174.424 174.900 -0.003 0.000 0.995 33 G CA -0.485 44.613 45.100 -0.004 0.000 0.651 33 G HN 0.207 nan 8.290 nan 0.000 0.511 34 D N 1.207 121.606 120.400 -0.003 0.000 2.350 34 D HA 0.359 5.001 4.640 0.003 0.000 0.249 34 D C 0.650 176.949 176.300 -0.003 0.000 1.119 34 D CA 0.330 54.330 54.000 0.000 0.000 0.886 34 D CB 0.843 41.644 40.800 0.002 0.000 1.195 34 D HN 0.431 nan 8.370 nan 0.000 0.437 35 Q N 1.308 121.109 119.800 0.001 0.000 2.243 35 Q HA 0.376 4.718 4.340 0.003 0.000 0.252 35 Q C -0.312 175.687 176.000 -0.002 0.000 0.909 35 Q CA -0.470 55.330 55.803 -0.004 0.000 0.922 35 Q CB 1.808 30.546 28.738 -0.000 0.000 1.215 35 Q HN 0.301 nan 8.270 nan 0.000 0.427 36 I N 2.273 122.833 120.570 -0.017 0.000 2.390 36 I HA 0.242 4.414 4.170 0.003 0.000 0.283 36 I C -0.354 175.733 176.117 -0.050 0.000 1.016 36 I CA -0.237 61.052 61.300 -0.019 0.000 1.151 36 I CB 1.170 39.153 38.000 -0.028 0.000 1.293 36 I HN 0.468 nan 8.210 nan 0.000 0.458 37 S N 6.234 121.908 115.700 -0.044 0.000 2.508 37 S HA 0.516 4.988 4.470 0.003 0.000 0.284 37 S C -0.012 174.442 174.600 -0.243 0.000 1.192 37 S CA -0.694 57.401 58.200 -0.173 0.000 1.070 37 S CB 1.509 64.623 63.200 -0.143 0.000 1.004 37 S HN 0.389 nan 8.310 nan 0.000 0.493 38 K N 2.017 122.191 120.400 -0.377 0.000 2.292 38 K HA 0.511 4.833 4.320 0.003 0.000 0.257 38 K C -1.573 174.786 176.600 -0.401 0.000 0.940 38 K CA -0.408 55.732 56.287 -0.245 0.000 0.811 38 K CB 1.290 33.681 32.500 -0.180 0.000 1.120 38 K HN 0.503 nan 8.250 nan 0.000 0.428 39 Y N 0.469 120.834 120.300 0.110 0.000 2.429 39 Y HA 0.191 4.742 4.550 0.003 0.000 0.342 39 Y C -0.235 175.754 175.900 0.147 0.000 1.004 39 Y CA -1.058 57.102 58.100 0.099 0.000 1.075 39 Y CB 1.584 40.053 38.460 0.015 0.000 1.214 39 Y HN 0.515 nan 8.280 nan 0.000 0.455 40 D N 3.657 124.201 120.400 0.240 0.000 2.396 40 D HA 0.242 4.884 4.640 0.003 0.000 0.225 40 D C -1.183 175.095 176.300 -0.036 0.000 1.121 40 D CA -0.135 53.883 54.000 0.030 0.000 0.853 40 D CB 0.420 41.298 40.800 0.130 0.000 1.043 40 D HN 0.519 nan 8.370 nan 0.000 0.500 41 L N 4.121 125.219 121.223 -0.209 0.000 2.287 41 L HA 0.389 4.731 4.340 0.003 0.000 0.280 41 L C 0.417 177.136 176.870 -0.252 0.000 1.055 41 L CA -0.856 53.743 54.840 -0.401 0.000 0.863 41 L CB 0.645 42.254 42.059 -0.749 0.000 1.245 41 L HN 0.092 nan 8.230 nan 0.000 0.432 42 R N 1.809 122.064 120.500 -0.408 0.000 2.207 42 R HA 0.325 4.667 4.340 0.003 0.000 0.334 42 R C 0.167 176.363 176.300 -0.173 0.000 1.013 42 R CA 0.013 55.861 56.100 -0.421 0.000 0.858 42 R CB 0.456 30.049 30.300 -1.177 0.000 1.094 42 R HN 0.364 nan 8.270 nan 0.000 0.457 43 F N 2.592 122.466 119.950 -0.127 0.000 2.147 43 F HA 0.161 4.690 4.527 0.004 0.000 0.291 43 F C 0.521 176.292 175.800 -0.048 0.000 1.093 43 F CA 0.445 58.423 58.000 -0.035 0.000 1.263 43 F CB 0.276 39.259 39.000 -0.029 0.000 1.036 43 F HN 0.191 nan 8.300 nan 0.000 0.481 44 L N 0.110 121.422 121.223 0.148 0.000 2.330 44 L HA 0.391 4.733 4.340 0.003 0.000 0.271 44 L C -0.406 176.496 176.870 0.054 0.000 1.013 44 L CA -1.326 53.567 54.840 0.089 0.000 0.816 44 L CB 1.198 43.301 42.059 0.074 0.000 1.287 44 L HN -0.122 nan 8.230 nan 0.000 0.435 45 Q N 2.795 122.637 119.800 0.070 0.000 2.289 45 Q HA 0.168 4.510 4.340 0.003 0.000 0.273 45 Q C -2.371 173.683 176.000 0.091 0.000 1.029 45 Q CA -1.067 54.789 55.803 0.087 0.000 0.896 45 Q CB 0.772 29.561 28.738 0.084 0.000 1.182 45 Q HN 0.146 nan 8.270 nan 0.000 0.385 46 P HA -0.110 nan 4.420 nan 0.000 0.260 46 P C -0.793 176.564 177.300 0.095 0.000 1.172 46 P CA 0.674 63.860 63.100 0.142 0.000 0.760 46 P CB 0.343 32.196 31.700 0.255 0.000 0.773 47 N N 1.499 120.237 118.700 0.063 0.000 2.800 47 N HA -0.172 4.570 4.740 0.003 0.000 0.250 47 N C -0.002 175.531 175.510 0.038 0.000 1.078 47 N CA 0.694 53.768 53.050 0.039 0.000 0.804 47 N CB -0.890 37.615 38.487 0.031 0.000 1.135 47 N HN 0.571 nan 8.380 nan 0.000 0.565 48 Q N -0.102 119.725 119.800 0.045 0.000 2.179 48 Q HA 0.452 4.794 4.340 0.003 0.000 0.213 48 Q C 1.173 177.198 176.000 0.041 0.000 0.833 48 Q CA 0.678 56.506 55.803 0.043 0.000 0.990 48 Q CB 1.191 29.959 28.738 0.050 0.000 1.132 48 Q HN 0.547 nan 8.270 nan 0.000 0.493 49 G N -0.026 108.796 108.800 0.036 0.000 2.326 49 G HA2 0.405 4.367 3.960 0.003 0.000 0.413 49 G HA3 0.405 4.367 3.960 0.003 0.000 0.413 49 G C -1.770 173.145 174.900 0.025 0.000 1.444 49 G CA -0.400 44.721 45.100 0.035 0.000 1.002 49 G HN 0.272 nan 8.290 nan 0.000 0.649 50 A N -0.296 122.532 122.820 0.015 0.000 2.515 50 A HA 0.881 5.203 4.320 0.003 0.000 0.296 50 A C -0.240 177.319 177.584 -0.041 0.000 1.094 50 A CA -0.758 51.267 52.037 -0.019 0.000 0.718 50 A CB 1.173 20.159 19.000 -0.022 0.000 1.307 50 A HN 1.211 nan 8.150 nan 0.000 0.408 51 I N 1.263 121.754 120.570 -0.132 0.000 2.474 51 I HA 0.103 4.275 4.170 0.003 0.000 0.287 51 I C 0.226 176.287 176.117 -0.094 0.000 1.048 51 I CA -0.147 61.025 61.300 -0.213 0.000 1.383 51 I CB 0.912 38.642 38.000 -0.450 0.000 1.412 51 I HN 0.789 nan 8.210 nan 0.000 0.531 52 D N 7.669 128.061 120.400 -0.014 0.000 2.488 52 D HA 0.007 4.649 4.640 0.003 0.000 0.238 52 D C -1.621 174.661 176.300 -0.031 0.000 1.138 52 D CA -0.855 53.144 54.000 -0.002 0.000 0.873 52 D CB 1.060 41.882 40.800 0.037 0.000 1.183 52 D HN 0.232 nan 8.370 nan 0.000 0.458 53 P HA -0.209 nan 4.420 nan 0.000 0.216 53 P C 0.724 178.004 177.300 -0.033 0.000 1.150 53 P CA 1.853 64.924 63.100 -0.049 0.000 0.843 53 P CB 0.069 31.735 31.700 -0.056 0.000 0.787 54 A N -0.295 122.512 122.820 -0.022 0.000 1.898 54 A HA -0.065 4.257 4.320 0.003 0.000 0.216 54 A C 2.316 179.903 177.584 0.003 0.000 1.181 54 A CA 1.974 54.000 52.037 -0.019 0.000 0.620 54 A CB -1.547 17.442 19.000 -0.018 0.000 0.819 54 A HN 0.194 nan 8.150 nan 0.000 0.442 55 A N -0.409 122.423 122.820 0.019 0.000 1.898 55 A HA -0.056 4.266 4.320 0.003 0.000 0.216 55 A C 2.154 179.736 177.584 -0.003 0.000 1.181 55 A CA 1.470 53.532 52.037 0.042 0.000 0.620 55 A CB -0.525 18.536 19.000 0.103 0.000 0.819 55 A HN 0.543 nan 8.150 nan 0.000 0.442 56 I N -1.451 119.087 120.570 -0.053 0.000 2.546 56 I HA -0.212 3.960 4.170 0.003 0.000 0.255 56 I C 2.315 178.453 176.117 0.034 0.000 1.163 56 I CA 1.338 62.584 61.300 -0.091 0.000 1.457 56 I CB -0.219 37.696 38.000 -0.142 0.000 1.092 56 I HN 0.628 nan 8.210 nan 0.000 0.434 57 H N -0.345 118.679 119.070 -0.077 0.000 2.357 57 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 57 H C 2.007 177.369 175.328 0.058 0.000 1.082 57 H CA 1.687 57.694 56.048 -0.069 0.000 1.342 57 H CB 0.284 29.878 29.762 -0.279 0.000 1.389 57 H HN 0.236 nan 8.280 nan 0.000 0.511 58 T N 1.199 115.803 114.554 0.084 0.000 2.821 58 T HA -0.100 4.252 4.350 0.003 0.000 0.267 58 T C 2.218 176.982 174.700 0.107 0.000 1.046 58 T CA 0.958 63.132 62.100 0.123 0.000 1.139 58 T CB -0.172 68.768 68.868 0.121 0.000 0.871 58 T HN 0.240 nan 8.240 nan 0.000 0.454 59 L N 0.827 122.101 121.223 0.085 0.000 2.083 59 L HA -0.111 4.231 4.340 0.003 0.000 0.209 59 L C 2.819 179.766 176.870 0.128 0.000 1.083 59 L CA 1.426 56.316 54.840 0.084 0.000 0.752 59 L CB -0.489 41.547 42.059 -0.038 0.000 0.899 59 L HN 0.368 nan 8.230 nan 0.000 0.433 60 E N -0.346 119.945 120.200 0.152 0.000 2.058 60 E HA -0.266 4.086 4.350 0.003 0.000 0.194 60 E C 2.115 178.818 176.600 0.171 0.000 0.997 60 E CA 1.415 57.919 56.400 0.172 0.000 0.801 60 E CB -0.103 29.733 29.700 0.227 0.000 0.746 60 E HN 0.588 nan 8.360 nan 0.000 0.450 61 H N 0.147 119.253 119.070 0.059 0.000 2.353 61 H HA -0.109 4.451 4.556 0.006 0.000 0.300 61 H C 2.438 177.710 175.328 -0.094 0.000 1.090 61 H CA 1.458 57.499 56.048 -0.011 0.000 1.327 61 H CB 0.088 29.819 29.762 -0.051 0.000 1.383 61 H HN 0.243 nan 8.280 nan 0.000 0.508 62 L N 0.358 121.600 121.223 0.031 0.000 2.072 62 L HA -0.150 4.192 4.340 0.003 0.000 0.205 62 L C 2.486 179.348 176.870 -0.013 0.000 1.079 62 L CA 0.676 55.452 54.840 -0.106 0.000 0.752 62 L CB -0.255 41.794 42.059 -0.016 0.000 0.906 62 L HN 0.191 nan 8.230 nan 0.000 0.436 63 L N -0.530 120.775 121.223 0.138 0.000 2.291 63 L HA -0.083 4.259 4.340 0.003 0.000 0.214 63 L C 2.817 179.764 176.870 0.129 0.000 1.120 63 L CA 0.555 55.525 54.840 0.217 0.000 0.799 63 L CB -0.658 41.566 42.059 0.276 0.000 0.925 63 L HN 0.209 nan 8.230 nan 0.000 0.446 64 A N 0.630 123.476 122.820 0.045 0.000 1.883 64 A HA -0.155 4.167 4.320 0.003 0.000 0.217 64 A C 2.385 179.960 177.584 -0.014 0.000 1.186 64 A CA 2.024 54.065 52.037 0.007 0.000 0.624 64 A CB -1.118 17.852 19.000 -0.050 0.000 0.822 64 A HN 0.422 nan 8.150 nan 0.000 0.444 65 G N -1.964 106.779 108.800 -0.095 0.000 2.411 65 G HA2 0.142 4.104 3.960 0.003 0.000 0.213 65 G HA3 0.142 4.104 3.960 0.003 0.000 0.213 65 G C 0.845 175.735 174.900 -0.016 0.000 1.166 65 G CA 0.243 45.268 45.100 -0.125 0.000 0.802 65 G HN 0.526 nan 8.290 nan 0.000 0.533 69 D N 0.381 120.780 120.400 -0.001 0.000 2.219 69 D HA -0.063 4.579 4.640 0.003 0.000 0.205 69 D C 1.095 177.194 176.300 -0.335 0.000 0.970 69 D CA 1.202 55.102 54.000 -0.166 0.000 0.851 69 D CB 0.119 40.793 40.800 -0.209 0.000 0.943 69 D HN 0.388 nan 8.370 nan 0.000 0.488 70 H N -1.183 117.935 119.070 0.081 0.000 2.652 70 H HA 0.290 4.848 4.556 0.003 0.000 0.274 70 H C -0.016 175.335 175.328 0.038 0.000 1.021 70 H CA -0.171 55.909 56.048 0.054 0.000 1.187 70 H CB 1.432 31.226 29.762 0.053 0.000 1.505 70 H HN 0.037 nan 8.280 nan 0.000 0.530 71 L N 1.443 122.732 121.223 0.109 0.000 2.482 71 L HA 0.293 4.635 4.340 0.003 0.000 0.263 71 L C -0.781 176.117 176.870 0.047 0.000 0.957 71 L CA -0.603 54.280 54.840 0.071 0.000 0.836 71 L CB 2.532 44.630 42.059 0.064 0.000 1.324 71 L HN -0.061 nan 8.230 nan 0.000 0.406 72 E N 2.571 122.794 120.200 0.038 0.000 2.283 72 E HA 0.603 4.955 4.350 0.003 0.000 0.267 72 E C 0.526 177.149 176.600 0.038 0.000 1.045 72 E CA -0.092 56.327 56.400 0.032 0.000 0.884 72 E CB 1.007 30.723 29.700 0.026 0.000 1.106 72 E HN 0.941 nan 8.360 nan 0.000 0.408 73 G N 0.758 109.578 108.800 0.034 0.000 2.148 73 G HA2 -0.271 3.691 3.960 0.003 0.000 0.254 73 G HA3 -0.271 3.691 3.960 0.003 0.000 0.254 73 G C 0.255 175.183 174.900 0.047 0.000 0.981 73 G CA 0.046 45.169 45.100 0.038 0.000 0.670 73 G HN 0.356 nan 8.290 nan 0.000 0.528 74 V N 0.614 120.556 119.914 0.047 0.000 2.540 74 V HA 0.159 4.281 4.120 0.003 0.000 0.297 74 V C 1.873 177.993 176.094 0.043 0.000 1.024 74 V CA 0.584 62.917 62.300 0.054 0.000 1.105 74 V CB 1.365 33.220 31.823 0.054 0.000 0.938 74 V HN 0.180 nan 8.190 nan 0.000 0.482 75 V N 3.626 123.568 119.914 0.047 0.000 2.341 75 V HA 0.099 4.221 4.120 0.003 0.000 0.240 75 V C 0.575 176.686 176.094 0.030 0.000 1.035 75 V CA 1.648 63.967 62.300 0.032 0.000 1.033 75 V CB -0.163 31.676 31.823 0.027 0.000 0.678 75 V HN 1.142 nan 8.190 nan 0.000 0.464 76 D N -1.785 118.640 120.400 0.042 0.000 2.694 76 D HA 0.266 4.908 4.640 0.003 0.000 0.260 76 D C -1.633 174.705 176.300 0.063 0.000 1.250 76 D CA -0.255 53.769 54.000 0.041 0.000 0.763 76 D CB 2.433 43.251 40.800 0.030 0.000 1.311 76 D HN -0.036 nan 8.370 nan 0.000 0.420 77 V N 0.686 120.639 119.914 0.064 0.000 2.407 77 V HA 0.567 4.689 4.120 0.003 0.000 0.291 77 V C -0.288 175.855 176.094 0.081 0.000 1.018 77 V CA -0.400 61.950 62.300 0.084 0.000 0.842 77 V CB 1.284 33.163 31.823 0.093 0.000 0.996 77 V HN 0.634 nan 8.190 nan 0.000 0.426 78 S N 6.046 121.805 115.700 0.099 0.000 2.536 78 S HA 0.721 5.193 4.470 0.003 0.000 0.298 78 S C -2.433 172.219 174.600 0.086 0.000 1.083 78 S CA -0.919 57.335 58.200 0.090 0.000 0.995 78 S CB 2.505 65.761 63.200 0.093 0.000 1.058 78 S HN 0.700 nan 8.310 nan 0.000 0.488 82 C N 0.995 120.312 119.300 0.029 0.000 2.522 82 C HA 0.478 4.940 4.460 0.003 0.000 0.271 82 C C 1.683 176.665 174.990 -0.013 0.000 1.425 82 C CA 0.236 59.263 59.018 0.015 0.000 1.751 82 C CB -1.318 26.444 27.740 0.038 0.000 1.775 82 C HN 0.521 nan 8.230 nan 0.000 0.557 83 R N 0.551 121.030 120.500 -0.036 0.000 3.516 83 R HA -0.173 4.169 4.340 0.003 0.000 0.271 83 R C 0.754 176.994 176.300 -0.100 0.000 1.098 83 R CA 1.093 57.146 56.100 -0.079 0.000 0.732 83 R CB -2.581 27.674 30.300 -0.076 0.000 1.152 83 R HN 0.916 nan 8.270 nan 0.000 0.455 84 T N -4.021 110.491 114.554 -0.070 0.000 3.040 84 T HA 0.437 4.789 4.350 0.003 0.000 0.266 84 T C 0.752 175.434 174.700 -0.031 0.000 1.005 84 T CA 0.287 62.359 62.100 -0.047 0.000 0.906 84 T CB 1.531 70.403 68.868 0.007 0.000 1.082 84 T HN 0.535 nan 8.240 nan 0.000 0.531 90 V N 2.640 122.636 119.914 0.137 0.000 2.709 90 V HA 0.469 4.591 4.120 0.003 0.000 0.308 90 V C -0.256 175.894 176.094 0.094 0.000 1.062 90 V CA -0.398 61.985 62.300 0.139 0.000 0.901 90 V CB 2.011 33.974 31.823 0.234 0.000 1.003 90 V HN 0.775 nan 8.190 nan 0.000 0.425 91 I N 4.323 124.932 120.570 0.065 0.000 2.347 91 I HA 0.649 4.821 4.170 0.003 0.000 0.294 91 I C 0.829 176.978 176.117 0.053 0.000 1.090 91 I CA 0.701 62.028 61.300 0.045 0.000 1.314 91 I CB 0.620 38.638 38.000 0.030 0.000 1.423 91 I HN 0.895 nan 8.210 nan 0.000 0.503 92 G N 5.583 114.415 108.800 0.054 0.000 2.347 92 G HA2 0.096 4.058 3.960 0.003 0.000 0.303 92 G HA3 0.096 4.058 3.960 0.003 0.000 0.303 92 G C -1.111 173.827 174.900 0.063 0.000 1.481 92 G CA -0.903 44.231 45.100 0.057 0.000 0.914 92 G HN 0.511 nan 8.290 nan 0.000 0.638 93 E N 0.241 120.474 120.200 0.055 0.000 2.408 93 E HA 0.360 4.712 4.350 0.003 0.000 0.259 93 E C -2.389 174.265 176.600 0.090 0.000 1.110 93 E CA -1.235 55.196 56.400 0.052 0.000 0.929 93 E CB -0.059 29.665 29.700 0.040 0.000 0.971 93 E HN 0.160 nan 8.360 nan 0.000 0.438 94 P HA 0.084 nan 4.420 nan 0.000 0.265 94 P C -0.662 176.734 177.300 0.160 0.000 1.193 94 P CA 0.614 63.794 63.100 0.133 0.000 0.765 94 P CB 0.309 32.041 31.700 0.054 0.000 0.823 95 D N 1.961 122.511 120.400 0.249 0.000 2.752 95 D HA 0.032 4.674 4.640 0.003 0.000 0.242 95 D C 0.539 176.900 176.300 0.103 0.000 1.295 95 D CA -0.195 53.884 54.000 0.133 0.000 0.846 95 D CB 0.061 40.907 40.800 0.076 0.000 1.454 95 D HN 0.164 nan 8.370 nan 0.000 0.535 96 E N 0.361 120.656 120.200 0.159 0.000 2.110 96 E HA -0.256 4.096 4.350 0.003 0.000 0.193 96 E C 1.329 177.941 176.600 0.021 0.000 0.988 96 E CA 0.990 57.464 56.400 0.124 0.000 0.804 96 E CB 0.317 30.112 29.700 0.157 0.000 0.745 96 E HN 0.338 nan 8.360 nan 0.000 0.458 97 Q N 0.476 120.292 119.800 0.027 0.000 2.050 97 Q HA -0.111 4.231 4.340 0.003 0.000 0.202 97 Q C 2.108 178.103 176.000 -0.009 0.000 0.980 97 Q CA 2.031 57.841 55.803 0.012 0.000 0.840 97 Q CB -0.666 28.082 28.738 0.016 0.000 0.898 97 Q HN 0.267 nan 8.270 nan 0.000 0.424 98 G N -0.101 108.689 108.800 -0.017 0.000 2.408 98 G HA2 -0.081 3.881 3.960 0.003 0.000 0.217 98 G HA3 -0.081 3.881 3.960 0.003 0.000 0.217 98 G C 0.619 175.482 174.900 -0.062 0.000 1.150 98 G CA 0.696 45.780 45.100 -0.026 0.000 0.776 98 G HN 0.253 nan 8.290 nan 0.000 0.542 102 A N 1.193 124.013 122.820 -0.001 0.000 1.898 102 A HA -0.100 4.222 4.320 0.003 0.000 0.216 102 A C 1.912 179.532 177.584 0.060 0.000 1.181 102 A CA 1.532 53.586 52.037 0.027 0.000 0.620 102 A CB -0.558 18.487 19.000 0.075 0.000 0.819 102 A HN 0.217 nan 8.150 nan 0.000 0.442 103 F N 0.911 120.806 119.950 -0.092 0.000 2.146 103 F HA -0.094 4.433 4.527 0.001 0.000 0.298 103 F C 2.098 177.823 175.800 -0.124 0.000 1.096 103 F CA 1.728 59.677 58.000 -0.086 0.000 1.275 103 F CB -0.571 38.369 39.000 -0.100 0.000 1.008 103 F HN 0.467 nan 8.300 nan 0.000 0.480 104 E N -0.043 120.068 120.200 -0.149 0.000 2.058 104 E HA -0.206 4.146 4.350 0.003 0.000 0.194 104 E C 2.266 178.693 176.600 -0.288 0.000 0.997 104 E CA 1.271 57.509 56.400 -0.271 0.000 0.801 104 E CB -0.316 29.283 29.700 -0.167 0.000 0.746 104 E HN 0.400 nan 8.360 nan 0.000 0.450 105 A N 0.874 123.505 122.820 -0.315 0.000 1.930 105 A HA -0.004 4.318 4.320 0.003 0.000 0.217 105 A C 2.350 179.651 177.584 -0.472 0.000 1.175 105 A CA 1.522 53.264 52.037 -0.493 0.000 0.627 105 A CB -0.633 17.840 19.000 -0.879 0.000 0.815 105 A HN 0.403 nan 8.150 nan 0.000 0.443 106 A N -0.324 122.320 122.820 -0.294 0.000 1.969 106 A HA 0.025 4.347 4.320 0.003 0.000 0.218 106 A C 2.093 179.612 177.584 -0.109 0.000 1.169 106 A CA 1.326 53.343 52.037 -0.032 0.000 0.635 106 A CB -0.497 18.646 19.000 0.239 0.000 0.810 106 A HN 0.468 nan 8.150 nan 0.000 0.445 107 L N -1.032 120.055 121.223 -0.226 0.000 2.156 107 L HA -0.130 4.212 4.340 0.003 0.000 0.208 107 L C 2.480 179.239 176.870 -0.185 0.000 1.095 107 L CA 1.238 55.933 54.840 -0.241 0.000 0.770 107 L CB -0.338 41.430 42.059 -0.485 0.000 0.914 107 L HN 0.345 nan 8.230 nan 0.000 0.439 108 K N -0.082 120.188 120.400 -0.216 0.000 2.057 108 K HA -0.153 4.169 4.320 0.003 0.000 0.206 108 K C 1.672 178.163 176.600 -0.182 0.000 1.050 108 K CA 1.356 57.539 56.287 -0.174 0.000 0.935 108 K CB -0.093 32.303 32.500 -0.174 0.000 0.715 108 K HN 0.230 nan 8.250 nan 0.000 0.439 109 D N 0.158 120.377 120.400 -0.302 0.000 2.117 109 D HA -0.114 4.528 4.640 0.003 0.000 0.197 109 D C 1.869 177.954 176.300 -0.359 0.000 0.987 109 D CA 1.340 55.022 54.000 -0.530 0.000 0.829 109 D CB -0.358 39.690 40.800 -1.254 0.000 0.961 109 D HN 0.140 nan 8.370 nan 0.000 0.460 110 T N 0.786 115.233 114.554 -0.177 0.000 2.708 110 T HA -0.097 4.255 4.350 0.003 0.000 0.266 110 T C 2.034 176.808 174.700 0.123 0.000 1.037 110 T CA 1.523 63.702 62.100 0.132 0.000 1.146 110 T CB -0.296 68.681 68.868 0.182 0.000 0.865 110 T HN 0.191 nan 8.240 nan 0.000 0.435 111 A N 1.087 123.930 122.820 0.040 0.000 1.972 111 A HA 0.167 4.489 4.320 0.003 0.000 0.219 111 A C 2.302 179.912 177.584 0.044 0.000 1.169 111 A CA 1.556 53.616 52.037 0.039 0.000 0.635 111 A CB -0.836 18.159 19.000 -0.008 0.000 0.810 111 A HN 0.521 nan 8.150 nan 0.000 0.446 112 G N -2.135 106.682 108.800 0.029 0.000 3.284 112 G HA2 0.238 4.200 3.960 0.003 0.000 0.236 112 G HA3 0.238 4.200 3.960 0.003 0.000 0.236 112 G C 0.159 175.097 174.900 0.062 0.000 1.158 112 G CA -0.095 45.020 45.100 0.024 0.000 0.774 112 G HN 0.635 nan 8.290 nan 0.000 0.545 113 H N 1.410 120.514 119.070 0.056 0.000 3.089 113 H HA 0.263 4.820 4.556 0.002 0.000 0.262 113 H C 0.509 175.881 175.328 0.072 0.000 1.160 113 H CA -0.110 56.004 56.048 0.111 0.000 1.482 113 H CB 0.833 30.717 29.762 0.203 0.000 1.511 113 H HN 0.255 nan 8.280 nan 0.000 0.483 114 D N 1.821 122.106 120.400 -0.192 0.000 2.431 114 D HA 0.034 4.676 4.640 0.003 0.000 0.213 114 D C 0.107 176.317 176.300 -0.151 0.000 1.130 114 D CA -0.191 53.749 54.000 -0.100 0.000 0.834 114 D CB 0.242 41.008 40.800 -0.056 0.000 0.985 114 D HN 0.487 nan 8.370 nan 0.000 0.504 115 Q N 0.474 120.050 119.800 -0.374 0.000 2.185 115 Q HA 0.480 4.822 4.340 0.003 0.000 0.225 115 Q C -2.348 173.638 176.000 -0.024 0.000 0.983 115 Q CA -1.952 53.716 55.803 -0.225 0.000 0.950 115 Q CB 0.427 28.995 28.738 -0.283 0.000 1.176 115 Q HN -0.015 nan 8.270 nan 0.000 0.510 116 P HA -0.012 nan 4.420 nan 0.000 0.270 116 P C -0.816 176.602 177.300 0.196 0.000 1.223 116 P CA 0.192 63.343 63.100 0.085 0.000 0.785 116 P CB 0.388 32.109 31.700 0.035 0.000 0.923 117 I N 4.024 124.628 120.570 0.058 0.000 2.533 117 I HA 0.101 4.273 4.170 0.003 0.000 0.284 117 I C -1.593 174.492 176.117 -0.054 0.000 1.109 117 I CA -1.725 59.538 61.300 -0.062 0.000 1.412 117 I CB 0.167 37.988 38.000 -0.298 0.000 1.396 117 I HN 0.225 nan 8.210 nan 0.000 0.543 118 P HA 0.061 nan 4.420 nan 0.000 0.271 118 P C 0.597 177.950 177.300 0.088 0.000 1.216 118 P CA 0.210 63.312 63.100 0.004 0.000 0.771 118 P CB 0.949 32.621 31.700 -0.047 0.000 0.864 119 G N 1.467 110.305 108.800 0.063 0.000 2.147 119 G HA2 -0.181 3.781 3.960 0.003 0.000 0.244 119 G HA3 -0.181 3.781 3.960 0.003 0.000 0.244 119 G C -0.152 174.856 174.900 0.179 0.000 1.005 119 G CA -0.151 45.017 45.100 0.114 0.000 0.713 119 G HN 0.526 nan 8.290 nan 0.000 0.515 120 V N 1.593 121.527 119.914 0.034 0.000 2.311 120 V HA 0.780 4.902 4.120 0.003 0.000 0.275 120 V C 0.412 176.519 176.094 0.021 0.000 1.022 120 V CA 0.310 62.596 62.300 -0.023 0.000 0.830 120 V CB 0.895 32.554 31.823 -0.274 0.000 1.012 120 V HN 1.433 nan 8.190 nan 0.000 0.452 121 S N 1.983 117.702 115.700 0.031 0.000 2.633 121 S HA 0.279 4.751 4.470 0.003 0.000 0.271 121 S C 0.285 174.726 174.600 -0.265 0.000 1.112 121 S CA -0.486 57.601 58.200 -0.189 0.000 0.828 121 S CB 1.524 64.644 63.200 -0.134 0.000 1.086 121 S HN 0.555 nan 8.310 nan 0.000 0.461 122 E N 0.031 119.858 120.200 -0.622 0.000 2.268 122 E HA -0.001 4.351 4.350 0.003 0.000 0.195 122 E C 1.268 177.809 176.600 -0.098 0.000 0.995 122 E CA 0.983 57.175 56.400 -0.347 0.000 0.836 122 E CB -0.251 29.214 29.700 -0.392 0.000 0.763 122 E HN 0.645 nan 8.360 nan 0.000 0.491 123 L N 0.004 121.164 121.223 -0.104 0.000 2.131 123 L HA -0.065 4.277 4.340 0.003 0.000 0.206 123 L C 1.683 178.553 176.870 0.001 0.000 1.087 123 L CA 1.039 55.854 54.840 -0.041 0.000 0.767 123 L CB -0.059 41.971 42.059 -0.048 0.000 0.917 123 L HN 0.076 nan 8.230 nan 0.000 0.441 124 E N -1.653 118.557 120.200 0.016 0.000 2.476 124 E HA 0.046 4.398 4.350 0.003 0.000 0.199 124 E C 0.087 176.762 176.600 0.125 0.000 1.021 124 E CA -0.149 56.283 56.400 0.054 0.000 0.907 124 E CB 0.767 30.495 29.700 0.047 0.000 0.974 124 E HN 0.292 nan 8.360 nan 0.000 0.489 125 C N -0.774 118.629 119.300 0.172 0.000 2.608 125 C HA 0.580 5.042 4.460 0.003 0.000 0.325 125 C C 1.701 176.847 174.990 0.261 0.000 1.147 125 C CA -0.477 58.713 59.018 0.286 0.000 1.359 125 C CB 0.793 28.793 27.740 0.434 0.000 1.912 125 C HN 0.449 nan 8.230 nan 0.000 0.466 126 G N 3.057 111.991 108.800 0.223 0.000 2.535 126 G HA2 -0.016 3.946 3.960 0.003 0.000 0.218 126 G HA3 -0.016 3.946 3.960 0.003 0.000 0.218 126 G C 0.577 175.568 174.900 0.150 0.000 1.122 126 G CA 0.870 46.061 45.100 0.153 0.000 0.769 126 G HN 0.845 nan 8.290 nan 0.000 0.549 127 N N -1.219 117.613 118.700 0.220 0.000 2.635 127 N HA 0.034 4.776 4.740 0.003 0.000 0.252 127 N C 0.711 176.354 175.510 0.221 0.000 1.589 127 N CA -0.785 52.352 53.050 0.145 0.000 0.828 127 N CB -0.352 38.134 38.487 -0.002 0.000 1.403 127 N HN 0.271 nan 8.380 nan 0.000 0.518 128 Y N 0.377 120.782 120.300 0.175 0.000 2.365 128 Y HA -0.046 4.508 4.550 0.007 0.000 0.287 128 Y C 1.388 177.398 175.900 0.182 0.000 1.162 128 Y CA 1.321 59.536 58.100 0.192 0.000 1.260 128 Y CB 0.034 38.565 38.460 0.118 0.000 0.976 128 Y HN 0.081 nan 8.280 nan 0.000 0.548 129 R N 0.023 120.175 120.500 -0.581 0.000 2.246 129 R HA -0.015 4.327 4.340 0.003 0.000 0.199 129 R C 0.126 176.328 176.300 -0.163 0.000 0.984 129 R CA 0.785 56.605 56.100 -0.466 0.000 1.015 129 R CB -0.055 29.916 30.300 -0.548 0.000 0.930 129 R HN 0.244 nan 8.270 nan 0.000 0.475 130 D N 1.091 121.418 120.400 -0.122 0.000 2.713 130 D HA 0.039 4.681 4.640 0.003 0.000 0.229 130 D C -0.776 175.378 176.300 -0.243 0.000 1.136 130 D CA 0.178 54.115 54.000 -0.105 0.000 1.010 130 D CB -0.129 40.635 40.800 -0.061 0.000 1.084 130 D HN 0.110 nan 8.370 nan 0.000 0.495 131 H N 0.612 119.642 119.070 -0.067 0.000 2.865 131 H HA 0.393 4.950 4.556 0.001 0.000 0.372 131 H C -1.028 174.261 175.328 -0.065 0.000 1.173 131 H CA -0.727 55.245 56.048 -0.126 0.000 1.147 131 H CB 2.141 31.769 29.762 -0.224 0.000 1.805 131 H HN 0.156 nan 8.280 nan 0.000 0.553 132 D N 2.670 123.123 120.400 0.089 0.000 2.527 132 D HA 0.005 4.647 4.640 0.003 0.000 0.242 132 D C 0.528 176.868 176.300 0.066 0.000 1.285 132 D CA -0.422 53.614 54.000 0.060 0.000 0.886 132 D CB 0.668 41.495 40.800 0.045 0.000 1.402 132 D HN 0.252 nan 8.370 nan 0.000 0.528 133 L N 3.320 124.577 121.223 0.058 0.000 2.042 133 L HA 0.020 4.362 4.340 0.003 0.000 0.210 133 L C 2.132 179.044 176.870 0.069 0.000 1.076 133 L CA 2.628 57.507 54.840 0.065 0.000 0.749 133 L CB -0.613 41.487 42.059 0.068 0.000 0.893 133 L HN 0.380 nan 8.230 nan 0.000 0.432 134 A N -0.463 122.387 122.820 0.050 0.000 1.883 134 A HA -0.188 4.134 4.320 0.003 0.000 0.217 134 A C 2.455 180.055 177.584 0.026 0.000 1.186 134 A CA 2.232 54.290 52.037 0.035 0.000 0.624 134 A CB -1.268 17.745 19.000 0.020 0.000 0.822 134 A HN 0.595 nan 8.150 nan 0.000 0.444 135 A N -0.443 122.397 122.820 0.032 0.000 1.930 135 A HA 0.213 4.535 4.320 0.003 0.000 0.217 135 A C 2.501 180.144 177.584 0.098 0.000 1.175 135 A CA 1.999 54.050 52.037 0.024 0.000 0.627 135 A CB -0.967 18.072 19.000 0.064 0.000 0.815 135 A HN 1.062 nan 8.150 nan 0.000 0.443 136 A N 0.020 122.921 122.820 0.136 0.000 1.877 136 A HA -0.158 4.164 4.320 0.003 0.000 0.216 136 A C 2.235 179.917 177.584 0.164 0.000 1.186 136 A CA 1.516 53.656 52.037 0.171 0.000 0.620 136 A CB -0.467 18.603 19.000 0.117 0.000 0.822 136 A HN 0.548 nan 8.150 nan 0.000 0.443 137 R N -1.169 119.399 120.500 0.114 0.000 2.081 137 R HA -0.170 4.172 4.340 0.003 0.000 0.235 137 R C 2.460 178.800 176.300 0.068 0.000 1.131 137 R CA 1.601 57.761 56.100 0.100 0.000 0.960 137 R CB -0.270 30.079 30.300 0.083 0.000 0.856 137 R HN 0.584 nan 8.270 nan 0.000 0.436 138 Q N -0.017 119.793 119.800 0.017 0.000 2.119 138 Q HA -0.147 4.195 4.340 0.003 0.000 0.201 138 Q C 1.774 177.756 176.000 -0.030 0.000 0.972 138 Q CA 1.592 57.368 55.803 -0.043 0.000 0.847 138 Q CB -0.137 28.529 28.738 -0.121 0.000 0.903 138 Q HN 0.443 nan 8.270 nan 0.000 0.433 139 H N -0.771 118.354 119.070 0.093 0.000 2.387 139 H HA -0.012 4.545 4.556 0.002 0.000 0.299 139 H C 1.683 177.143 175.328 0.220 0.000 1.090 139 H CA 1.433 57.579 56.048 0.163 0.000 1.332 139 H CB -0.193 29.664 29.762 0.158 0.000 1.386 139 H HN 0.426 nan 8.280 nan 0.000 0.516 140 A N 1.007 124.006 122.820 0.300 0.000 1.898 140 A HA -0.172 4.150 4.320 0.003 0.000 0.216 140 A C 2.514 180.107 177.584 0.014 0.000 1.181 140 A CA 1.512 53.641 52.037 0.154 0.000 0.620 140 A CB -0.457 18.614 19.000 0.118 0.000 0.819 140 A HN 0.317 nan 8.150 nan 0.000 0.442 141 R N -0.224 120.291 120.500 0.025 0.000 2.081 141 R HA -0.162 4.180 4.340 0.003 0.000 0.235 141 R C 1.371 177.660 176.300 -0.018 0.000 1.131 141 R CA 1.871 57.963 56.100 -0.014 0.000 0.960 141 R CB -0.308 29.986 30.300 -0.010 0.000 0.856 141 R HN 0.446 nan 8.270 nan 0.000 0.436 142 D N -0.241 120.167 120.400 0.014 0.000 2.117 142 D HA -0.132 4.510 4.640 0.003 0.000 0.197 142 D C 1.925 178.222 176.300 -0.005 0.000 0.987 142 D CA 1.216 55.228 54.000 0.019 0.000 0.829 142 D CB -0.176 40.663 40.800 0.065 0.000 0.961 142 D HN 0.108 nan 8.370 nan 0.000 0.460 143 V N 1.098 120.992 119.914 -0.033 0.000 2.343 143 V HA -0.207 3.915 4.120 0.003 0.000 0.247 143 V C 2.627 178.632 176.094 -0.149 0.000 1.051 143 V CA 1.135 63.354 62.300 -0.135 0.000 1.036 143 V CB -0.433 31.180 31.823 -0.351 0.000 0.654 143 V HN 0.183 nan 8.190 nan 0.000 0.451 144 L N -0.371 120.760 121.223 -0.153 0.000 2.093 144 L HA -0.164 4.178 4.340 0.003 0.000 0.208 144 L C 2.361 179.181 176.870 -0.084 0.000 1.085 144 L CA 1.441 56.199 54.840 -0.138 0.000 0.755 144 L CB -0.755 41.223 42.059 -0.135 0.000 0.904 144 L HN 0.326 nan 8.230 nan 0.000 0.435 145 D N -0.137 120.227 120.400 -0.060 0.000 2.117 145 D HA -0.192 4.450 4.640 0.003 0.000 0.197 145 D C 2.301 178.582 176.300 -0.031 0.000 0.987 145 D CA 1.223 55.200 54.000 -0.039 0.000 0.829 145 D CB -0.083 40.702 40.800 -0.025 0.000 0.961 145 D HN 0.438 nan 8.370 nan 0.000 0.460 146 Q N -0.294 119.488 119.800 -0.031 0.000 2.137 146 Q HA 0.207 4.549 4.340 0.003 0.000 0.198 146 Q C 0.704 176.690 176.000 -0.022 0.000 0.960 146 Q CA 0.779 56.572 55.803 -0.017 0.000 0.847 146 Q CB 0.375 29.110 28.738 -0.006 0.000 0.915 146 Q HN 0.243 nan 8.270 nan 0.000 0.448 147 G N 0.648 109.421 108.800 -0.044 0.000 3.209 147 G HA2 -0.169 3.793 3.960 0.003 0.000 0.686 147 G HA3 -0.169 3.793 3.960 0.003 0.000 0.686 147 G C -0.897 173.987 174.900 -0.027 0.000 1.065 147 G CA -0.825 44.250 45.100 -0.041 0.000 0.812 147 G HN 0.090 nan 8.290 nan 0.000 0.573 148 L N 2.593 123.794 121.223 -0.037 0.000 2.439 148 L HA 0.853 5.195 4.340 0.003 0.000 0.259 148 L C 0.721 177.613 176.870 0.037 0.000 1.129 148 L CA -0.602 54.242 54.840 0.007 0.000 0.803 148 L CB 1.333 43.391 42.059 -0.003 0.000 1.161 148 L HN 0.917 nan 8.230 nan 0.000 0.462 149 K N 0.343 120.793 120.400 0.083 0.000 2.579 149 K HA 0.372 4.694 4.320 0.003 0.000 0.284 149 K C -1.694 174.966 176.600 0.100 0.000 0.990 149 K CA -0.671 55.658 56.287 0.070 0.000 0.880 149 K CB 1.257 33.788 32.500 0.052 0.000 1.488 149 K HN 0.227 nan 8.250 nan 0.000 0.425 150 V N 2.127 122.079 119.914 0.062 0.000 2.432 150 V HA 0.168 4.290 4.120 0.003 0.000 0.271 150 V C 0.013 176.107 176.094 0.000 0.000 1.046 150 V CA -0.220 62.114 62.300 0.057 0.000 0.945 150 V CB 0.827 32.676 31.823 0.043 0.000 0.992 150 V HN 0.767 nan 8.190 nan 0.000 0.471 151 Q N 4.564 124.326 119.800 -0.064 0.000 2.278 151 Q HA 0.317 4.658 4.340 0.003 0.000 0.257 151 Q C 0.014 175.892 176.000 -0.204 0.000 0.928 151 Q CA -0.335 55.314 55.803 -0.256 0.000 0.932 151 Q CB 1.062 29.307 28.738 -0.823 0.000 1.221 151 Q HN 0.850 nan 8.270 nan 0.000 0.434 152 E N 1.714 121.821 120.200 -0.155 0.000 2.366 152 E HA 0.283 4.635 4.350 0.003 0.000 0.266 152 E C -0.712 175.807 176.600 -0.135 0.000 1.051 152 E CA -0.596 55.740 56.400 -0.106 0.000 0.884 152 E CB 0.622 30.281 29.700 -0.069 0.000 1.006 152 E HN 0.430 nan 8.360 nan 0.000 0.417 153 T N 3.327 117.824 114.554 -0.094 0.000 2.779 153 T HA 0.196 4.548 4.350 0.003 0.000 0.296 153 T C -0.024 174.638 174.700 -0.063 0.000 0.938 153 T CA -0.371 61.677 62.100 -0.086 0.000 1.119 153 T CB 0.085 68.921 68.868 -0.053 0.000 0.891 153 T HN 0.319 nan 8.240 nan 0.000 0.526 154 I N 5.226 125.757 120.570 -0.064 0.000 2.328 154 I HA 0.318 4.490 4.170 0.003 0.000 0.287 154 I C 0.293 176.402 176.117 -0.013 0.000 1.012 154 I CA -0.650 60.628 61.300 -0.036 0.000 1.195 154 I CB 0.689 38.666 38.000 -0.037 0.000 1.350 154 I HN 0.469 nan 8.210 nan 0.000 0.464 155 L N 5.852 127.074 121.223 -0.001 0.000 2.418 155 L HA 0.407 4.749 4.340 0.003 0.000 0.265 155 L C 0.578 177.465 176.870 0.029 0.000 1.143 155 L CA -0.547 54.304 54.840 0.018 0.000 0.809 155 L CB 0.966 43.034 42.059 0.014 0.000 1.124 155 L HN 0.374 nan 8.230 nan 0.000 0.456 156 L N 0.000 121.252 121.223 0.048 0.000 2.949 156 L HA 0.000 4.342 4.340 0.003 0.000 0.249 156 L CA 0.000 54.870 54.840 0.049 0.000 0.813 156 L CB 0.000 42.101 42.059 0.070 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502