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 1xn1_1_I DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.750 174.700 0.084 0.000 1.109 11 T CA 0.000 62.128 62.100 0.046 0.000 1.349 11 T CB 0.000 68.890 68.868 0.037 0.000 0.612 12 S N -0.349 115.408 115.700 0.095 0.000 2.621 12 S HA 0.928 5.398 4.470 -0.000 0.000 0.302 12 S C -1.062 173.672 174.600 0.224 0.000 1.093 12 S CA -0.396 57.891 58.200 0.146 0.000 1.017 12 S CB 0.416 63.657 63.200 0.068 0.000 1.077 12 S HN 1.448 nan 8.310 nan 0.000 0.517 13 F N 1.081 121.044 119.950 0.021 0.000 2.576 13 F HA 0.823 5.350 4.527 -0.000 0.000 0.313 13 F C -0.943 174.900 175.800 0.072 0.000 1.078 13 F CA -0.977 57.044 58.000 0.035 0.000 0.921 13 F CB 1.314 40.339 39.000 0.041 0.000 1.232 13 F HN 0.457 nan 8.300 nan 0.000 0.459 14 K N 4.065 124.541 120.400 0.125 0.000 2.281 14 K HA 0.727 5.047 4.320 -0.000 0.000 0.242 14 K C -1.371 175.452 176.600 0.371 0.000 0.971 14 K CA -0.881 55.479 56.287 0.122 0.000 0.834 14 K CB 2.949 35.570 32.500 0.202 0.000 1.181 14 K HN 0.669 nan 8.250 nan 0.000 0.435 15 I N 1.394 122.180 120.570 0.360 0.000 2.465 15 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 15 I C -0.657 175.650 176.117 0.317 0.000 1.014 15 I CA -1.017 60.522 61.300 0.399 0.000 1.093 15 I CB 2.045 40.285 38.000 0.399 0.000 1.267 15 I HN 0.716 nan 8.210 nan 0.000 0.431 16 A N 6.542 129.377 122.820 0.025 0.000 2.279 16 A HA 0.426 4.746 4.320 -0.000 0.000 0.306 16 A C -0.964 176.634 177.584 0.023 0.000 1.300 16 A CA -0.108 51.768 52.037 -0.269 0.000 0.925 16 A CB -0.082 18.309 19.000 -1.014 0.000 1.152 16 A HN 0.580 nan 8.150 nan 0.000 0.544 17 F N 4.615 124.633 119.950 0.114 0.000 2.293 17 F HA 0.494 5.021 4.527 -0.000 0.000 0.370 17 F C -0.239 175.637 175.800 0.126 0.000 1.090 17 F CA -0.751 57.274 58.000 0.041 0.000 1.133 17 F CB 0.592 39.624 39.000 0.055 0.000 1.360 17 F HN 0.467 nan 8.300 nan 0.000 0.489 18 I N 6.048 126.514 120.570 -0.172 0.000 2.281 18 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 18 I C -0.231 175.802 176.117 -0.141 0.000 1.085 18 I CA -0.276 61.002 61.300 -0.036 0.000 1.257 18 I CB 0.714 38.666 38.000 -0.080 0.000 1.430 18 I HN 0.550 nan 8.210 nan 0.000 0.489 19 Q N 5.931 125.771 119.800 0.067 0.000 2.290 19 Q HA 0.637 4.977 4.340 -0.000 0.000 0.259 19 Q C -0.641 175.404 176.000 0.076 0.000 0.941 19 Q CA -0.728 55.138 55.803 0.104 0.000 0.912 19 Q CB 1.877 30.825 28.738 0.349 0.000 1.244 19 Q HN 0.762 nan 8.270 nan 0.000 0.441 20 A N 3.127 125.994 122.820 0.080 0.000 2.388 20 A HA 0.456 4.776 4.320 -0.000 0.000 0.257 20 A C 1.139 178.758 177.584 0.058 0.000 1.095 20 A CA 0.388 52.474 52.037 0.081 0.000 0.791 20 A CB 0.654 19.753 19.000 0.164 0.000 1.029 20 A HN 1.100 nan 8.150 nan 0.000 0.489 21 R N 1.668 122.126 120.500 -0.071 0.000 2.091 21 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 21 R C 0.655 176.825 176.300 -0.217 0.000 1.136 21 R CA 1.471 57.440 56.100 -0.218 0.000 0.959 21 R CB -1.352 28.689 30.300 -0.433 0.000 0.856 21 R HN 0.853 nan 8.270 nan 0.000 0.437 22 W N -0.220 121.119 121.300 0.065 0.000 2.223 22 W HA 0.346 5.006 4.660 0.000 0.000 0.334 22 W C 0.523 177.132 176.519 0.150 0.000 1.334 22 W CA 1.012 58.393 57.345 0.060 0.000 1.246 22 W CB 0.086 29.614 29.460 0.114 0.000 1.184 22 W HN 0.696 nan 8.180 nan 0.000 0.563 23 H N 0.469 119.747 119.070 0.348 0.000 2.770 23 H HA -0.238 4.318 4.556 -0.000 0.000 0.309 23 H C 1.245 176.607 175.328 0.057 0.000 1.206 23 H CA 0.318 56.480 56.048 0.190 0.000 1.147 23 H CB -1.323 28.546 29.762 0.179 0.000 1.422 23 H HN 0.577 nan 8.280 nan 0.000 0.420 24 A N 0.190 123.084 122.820 0.123 0.000 1.873 24 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 24 A C 2.414 180.035 177.584 0.062 0.000 1.193 24 A CA 1.993 54.072 52.037 0.070 0.000 0.629 24 A CB -0.356 18.661 19.000 0.030 0.000 0.826 24 A HN 0.701 nan 8.150 nan 0.000 0.447 25 D N -0.242 120.223 120.400 0.108 0.000 2.170 25 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 25 D C 1.787 178.133 176.300 0.076 0.000 1.004 25 D CA 1.975 56.072 54.000 0.162 0.000 0.860 25 D CB -0.086 40.912 40.800 0.330 0.000 0.931 25 D HN 0.567 nan 8.370 nan 0.000 0.448 26 I N -0.302 120.198 120.570 -0.116 0.000 2.499 26 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 26 I C 2.603 178.467 176.117 -0.422 0.000 1.085 26 I CA 0.154 61.193 61.300 -0.434 0.000 1.422 26 I CB -0.295 37.141 38.000 -0.941 0.000 1.165 26 I HN -0.159 nan 8.210 nan 0.000 0.440 27 V N 1.123 120.838 119.914 -0.332 0.000 2.380 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 27 V C 2.051 178.241 176.094 0.161 0.000 1.063 27 V CA 2.000 64.315 62.300 0.024 0.000 1.055 27 V CB -0.826 31.089 31.823 0.154 0.000 0.657 27 V HN 0.406 nan 8.190 nan 0.000 0.455 28 D N -0.316 120.121 120.400 0.063 0.000 2.158 28 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 28 D C 2.219 178.528 176.300 0.015 0.000 0.995 28 D CA 1.406 55.434 54.000 0.046 0.000 0.846 28 D CB -0.131 40.684 40.800 0.025 0.000 0.941 28 D HN 0.459 nan 8.370 nan 0.000 0.456 29 E N 0.301 120.481 120.200 -0.033 0.000 2.077 29 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 29 E C 1.968 178.583 176.600 0.025 0.000 0.989 29 E CA 1.193 57.540 56.400 -0.088 0.000 0.800 29 E CB -0.389 29.131 29.700 -0.299 0.000 0.746 29 E HN 0.225 nan 8.360 nan 0.000 0.452 30 A N 0.679 123.606 122.820 0.178 0.000 1.883 30 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 30 A C 2.223 179.899 177.584 0.153 0.000 1.186 30 A CA 1.962 54.116 52.037 0.194 0.000 0.624 30 A CB -0.559 18.633 19.000 0.319 0.000 0.822 30 A HN 0.206 nan 8.150 nan 0.000 0.444 31 R N -0.066 120.483 120.500 0.082 0.000 2.070 31 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 31 R C 2.170 178.351 176.300 -0.197 0.000 1.137 31 R CA 1.840 57.737 56.100 -0.340 0.000 0.945 31 R CB -0.299 29.754 30.300 -0.411 0.000 0.845 31 R HN 0.521 nan 8.270 nan 0.000 0.430 32 K N 0.288 120.625 120.400 -0.104 0.000 2.044 32 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 32 K C 2.188 178.752 176.600 -0.060 0.000 1.049 32 K CA 2.059 58.298 56.287 -0.080 0.000 0.927 32 K CB -0.223 32.244 32.500 -0.054 0.000 0.713 32 K HN 0.331 nan 8.250 nan 0.000 0.443 33 S N 0.599 116.279 115.700 -0.033 0.000 2.428 33 S HA -0.116 4.354 4.470 -0.000 0.000 0.230 33 S C 1.879 176.466 174.600 -0.021 0.000 1.014 33 S CA 0.399 58.576 58.200 -0.037 0.000 0.957 33 S CB -0.445 62.730 63.200 -0.042 0.000 0.784 33 S HN 0.322 nan 8.310 nan 0.000 0.499 34 F N 2.882 122.756 119.950 -0.127 0.000 2.084 34 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 34 F C 2.171 177.904 175.800 -0.112 0.000 1.111 34 F CA 1.347 59.288 58.000 -0.097 0.000 1.224 34 F CB -0.634 38.333 39.000 -0.056 0.000 0.991 34 F HN 0.069 nan 8.300 nan 0.000 0.471 35 V N 0.795 120.627 119.914 -0.137 0.000 2.343 35 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 35 V C 2.772 178.744 176.094 -0.203 0.000 1.051 35 V CA 1.664 63.832 62.300 -0.219 0.000 1.036 35 V CB -1.623 30.122 31.823 -0.130 0.000 0.654 35 V HN 0.521 nan 8.190 nan 0.000 0.451 36 A N -0.504 122.230 122.820 -0.143 0.000 1.865 36 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 36 A C 2.280 179.789 177.584 -0.124 0.000 1.191 36 A CA 1.956 53.926 52.037 -0.111 0.000 0.623 36 A CB -0.531 18.421 19.000 -0.080 0.000 0.826 36 A HN 0.493 nan 8.150 nan 0.000 0.444 37 E N -0.126 119.981 120.200 -0.156 0.000 2.017 37 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 37 E C 2.160 178.677 176.600 -0.138 0.000 0.997 37 E CA 1.178 57.495 56.400 -0.139 0.000 0.804 37 E CB -0.485 29.091 29.700 -0.207 0.000 0.757 37 E HN 0.636 nan 8.360 nan 0.000 0.448 38 L N 0.477 121.541 121.223 -0.264 0.000 2.043 38 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 38 L C 2.618 179.407 176.870 -0.135 0.000 1.075 38 L CA 1.301 56.008 54.840 -0.221 0.000 0.752 38 L CB -0.637 41.186 42.059 -0.394 0.000 0.891 38 L HN 0.102 nan 8.230 nan 0.000 0.432 39 A N -0.012 122.718 122.820 -0.150 0.000 1.892 39 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 39 A C 2.486 180.034 177.584 -0.059 0.000 1.188 39 A CA 2.262 54.238 52.037 -0.101 0.000 0.631 39 A CB -0.806 18.136 19.000 -0.095 0.000 0.822 39 A HN 0.463 nan 8.150 nan 0.000 0.447 40 A N -0.415 122.375 122.820 -0.050 0.000 1.821 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 40 A C 1.919 179.501 177.584 -0.003 0.000 1.214 40 A CA 1.707 53.731 52.037 -0.021 0.000 0.608 40 A CB -0.515 18.478 19.000 -0.010 0.000 0.862 40 A HN 0.321 nan 8.150 nan 0.000 0.448 41 K N 0.321 120.729 120.400 0.012 0.000 2.444 41 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 41 K C 1.127 177.751 176.600 0.041 0.000 1.045 41 K CA 1.655 57.962 56.287 0.033 0.000 0.934 41 K CB -0.888 31.651 32.500 0.065 0.000 0.756 41 K HN 0.762 nan 8.250 nan 0.000 0.477 42 T N -4.258 110.315 114.554 0.032 0.000 3.288 42 T HA 0.325 4.675 4.350 -0.000 0.000 0.293 42 T C 0.902 175.624 174.700 0.036 0.000 1.008 42 T CA 0.149 62.288 62.100 0.065 0.000 0.929 42 T CB 0.416 69.351 68.868 0.112 0.000 1.152 42 T HN 0.204 nan 8.240 nan 0.000 0.517 43 G N 1.183 109.992 108.800 0.015 0.000 2.379 43 G HA2 0.060 4.020 3.960 -0.000 0.000 0.297 43 G HA3 0.060 4.020 3.960 -0.000 0.000 0.297 43 G C 1.227 176.123 174.900 -0.006 0.000 1.004 43 G CA 0.372 45.475 45.100 0.005 0.000 0.921 43 G HN 1.909 nan 8.290 nan 0.000 0.511 44 G N -1.526 107.259 108.800 -0.025 0.000 2.179 44 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.257 44 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.257 44 G C 1.407 176.274 174.900 -0.055 0.000 1.010 44 G CA 1.545 46.617 45.100 -0.047 0.000 0.736 44 G HN 2.209 nan 8.290 nan 0.000 0.513 45 S N -1.848 113.831 115.700 -0.036 0.000 2.527 45 S HA 0.408 4.878 4.470 -0.000 0.000 0.222 45 S C 0.883 175.371 174.600 -0.186 0.000 0.985 45 S CA 0.628 58.811 58.200 -0.029 0.000 0.921 45 S CB 0.652 63.902 63.200 0.082 0.000 0.772 45 S HN 0.834 nan 8.310 nan 0.000 0.529 46 V N 2.566 122.279 119.914 -0.335 0.000 2.509 46 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 46 V C -0.170 175.706 176.094 -0.364 0.000 1.047 46 V CA -0.730 61.146 62.300 -0.708 0.000 0.952 46 V CB 1.185 32.585 31.823 -0.706 0.000 0.988 46 V HN 0.372 nan 8.190 nan 0.000 0.469 47 E N 3.265 123.281 120.200 -0.307 0.000 2.092 47 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 47 E C -1.205 175.385 176.600 -0.018 0.000 0.919 47 E CA -0.590 55.744 56.400 -0.110 0.000 0.760 47 E CB 2.000 31.674 29.700 -0.044 0.000 1.106 47 E HN 0.452 nan 8.360 nan 0.000 0.408 48 V N 4.055 123.973 119.914 0.008 0.000 2.322 48 V HA 0.050 4.170 4.120 -0.000 0.000 0.258 48 V C 0.240 176.423 176.094 0.148 0.000 1.074 48 V CA -0.346 62.033 62.300 0.132 0.000 0.909 48 V CB -0.017 31.886 31.823 0.134 0.000 1.090 48 V HN 0.618 nan 8.190 nan 0.000 0.486 49 E N 3.952 124.294 120.200 0.236 0.000 2.290 49 E HA 0.284 4.634 4.350 -0.000 0.000 0.277 49 E C -0.688 175.981 176.600 0.114 0.000 1.035 49 E CA -0.471 56.017 56.400 0.145 0.000 0.873 49 E CB 1.288 31.185 29.700 0.329 0.000 1.029 49 E HN 0.429 nan 8.360 nan 0.000 0.419 50 I N 3.684 124.171 120.570 -0.138 0.000 2.365 50 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 50 I C -0.618 175.289 176.117 -0.349 0.000 1.004 50 I CA 0.015 61.297 61.300 -0.030 0.000 1.311 50 I CB 0.296 38.284 38.000 -0.020 0.000 1.401 50 I HN 0.331 nan 8.210 nan 0.000 0.491 51 F N 4.068 124.091 119.950 0.122 0.000 2.539 51 F HA 0.410 4.937 4.527 -0.000 0.000 0.328 51 F C 0.030 175.842 175.800 0.021 0.000 1.148 51 F CA -1.057 56.998 58.000 0.092 0.000 0.940 51 F CB 1.078 40.180 39.000 0.169 0.000 1.194 51 F HN 0.341 nan 8.300 nan 0.000 0.438 52 D N 2.287 122.747 120.400 0.100 0.000 2.225 52 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 52 D C -0.623 175.626 176.300 -0.084 0.000 1.052 52 D CA -0.054 53.955 54.000 0.016 0.000 0.909 52 D CB 2.702 43.495 40.800 -0.012 0.000 1.186 52 D HN 0.215 nan 8.370 nan 0.000 0.431 53 V N 2.656 122.513 119.914 -0.095 0.000 2.888 53 V HA 0.139 4.259 4.120 -0.000 0.000 0.309 53 V C -1.749 174.300 176.094 -0.074 0.000 1.114 53 V CA -1.518 60.700 62.300 -0.137 0.000 0.940 53 V CB 2.508 34.224 31.823 -0.178 0.000 1.021 53 V HN 0.306 nan 8.190 nan 0.000 0.426 54 P HA -0.065 nan 4.420 nan 0.000 0.208 54 P C 0.471 177.815 177.300 0.074 0.000 1.180 54 P CA 1.732 64.806 63.100 -0.044 0.000 0.935 54 P CB 0.151 31.877 31.700 0.043 0.000 0.785 55 G N -3.346 105.590 108.800 0.227 0.000 2.714 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.292 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.292 55 G C 0.604 175.648 174.900 0.240 0.000 1.308 55 G CA 0.022 45.345 45.100 0.372 0.000 0.964 55 G HN 0.180 nan 8.290 nan 0.000 0.484 56 A N -0.912 122.052 122.820 0.239 0.000 2.076 56 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 56 A C 1.901 179.590 177.584 0.175 0.000 1.160 56 A CA 1.711 53.849 52.037 0.168 0.000 0.653 56 A CB -0.636 18.456 19.000 0.154 0.000 0.801 56 A HN 0.707 nan 8.150 nan 0.000 0.455 57 Y N 0.611 120.947 120.300 0.061 0.000 2.274 57 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 57 Y C 1.683 177.602 175.900 0.031 0.000 1.145 57 Y CA 1.949 60.074 58.100 0.041 0.000 1.203 57 Y CB -0.034 38.451 38.460 0.042 0.000 0.984 57 Y HN 0.355 nan 8.280 nan 0.000 0.533 58 E N -0.367 119.895 120.200 0.103 0.000 2.502 58 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 58 E C 1.923 178.509 176.600 -0.024 0.000 1.062 58 E CA 0.231 56.637 56.400 0.010 0.000 0.867 58 E CB -0.235 29.483 29.700 0.029 0.000 0.888 58 E HN 0.526 nan 8.360 nan 0.000 0.510 59 I N 0.800 121.357 120.570 -0.021 0.000 2.162 59 I HA -0.131 4.039 4.170 -0.000 0.000 0.238 59 I C -0.818 175.277 176.117 -0.036 0.000 1.076 59 I CA 0.747 62.029 61.300 -0.030 0.000 1.353 59 I CB -1.102 36.877 38.000 -0.034 0.000 1.063 59 I HN 0.084 nan 8.210 nan 0.000 0.408 60 P HA -0.248 nan 4.420 nan 0.000 0.214 60 P C 1.828 179.089 177.300 -0.064 0.000 1.172 60 P CA 1.470 64.522 63.100 -0.081 0.000 0.925 60 P CB -0.063 31.566 31.700 -0.119 0.000 0.793 61 L N -1.465 119.718 121.223 -0.066 0.000 2.012 61 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 61 L C 2.288 179.153 176.870 -0.009 0.000 1.073 61 L CA 2.083 56.899 54.840 -0.040 0.000 0.748 61 L CB -1.647 40.393 42.059 -0.032 0.000 0.891 61 L HN 0.001 nan 8.230 nan 0.000 0.431 62 H N -0.502 118.511 119.070 -0.096 0.000 2.319 62 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 62 H C 2.173 177.399 175.328 -0.170 0.000 1.092 62 H CA 1.886 57.863 56.048 -0.117 0.000 1.302 62 H CB -0.319 29.378 29.762 -0.108 0.000 1.373 62 H HN 0.493 nan 8.280 nan 0.000 0.497 63 A N 0.710 123.496 122.820 -0.056 0.000 1.892 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 63 A C 2.287 179.798 177.584 -0.121 0.000 1.188 63 A CA 2.179 54.140 52.037 -0.127 0.000 0.631 63 A CB -0.651 18.291 19.000 -0.097 0.000 0.822 63 A HN 0.515 nan 8.150 nan 0.000 0.447 64 K N -1.177 119.169 120.400 -0.090 0.000 2.002 64 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 64 K C 2.073 178.622 176.600 -0.084 0.000 1.048 64 K CA 1.905 58.149 56.287 -0.072 0.000 0.930 64 K CB -0.534 31.932 32.500 -0.057 0.000 0.714 64 K HN 0.393 nan 8.250 nan 0.000 0.438 65 T N 2.016 116.501 114.554 -0.114 0.000 2.653 65 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 65 T C 1.808 176.429 174.700 -0.132 0.000 1.035 65 T CA 1.755 63.778 62.100 -0.128 0.000 1.154 65 T CB -0.194 68.561 68.868 -0.188 0.000 0.862 65 T HN 0.178 nan 8.240 nan 0.000 0.441 66 L N 0.352 121.449 121.223 -0.210 0.000 2.072 66 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 66 L C 3.029 179.918 176.870 0.031 0.000 1.079 66 L CA 1.069 55.812 54.840 -0.161 0.000 0.752 66 L CB -0.629 41.139 42.059 -0.485 0.000 0.906 66 L HN 0.240 nan 8.230 nan 0.000 0.436 67 A N 0.222 123.031 122.820 -0.018 0.000 1.908 67 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 67 A C 2.351 179.959 177.584 0.041 0.000 1.181 67 A CA 1.667 53.728 52.037 0.042 0.000 0.627 67 A CB -0.526 18.473 19.000 -0.002 0.000 0.818 67 A HN 0.327 nan 8.150 nan 0.000 0.445 68 R N -0.560 119.944 120.500 0.007 0.000 2.105 68 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 68 R C 2.415 178.720 176.300 0.007 0.000 1.135 68 R CA 1.857 57.958 56.100 0.002 0.000 0.967 68 R CB -0.932 29.361 30.300 -0.012 0.000 0.861 68 R HN 0.784 nan 8.270 nan 0.000 0.442 69 T N -2.302 112.263 114.554 0.018 0.000 2.869 69 T HA -0.128 4.222 4.350 -0.000 0.000 0.270 69 T C 1.670 176.355 174.700 -0.025 0.000 1.082 69 T CA 1.310 63.413 62.100 0.005 0.000 1.123 69 T CB -0.456 68.430 68.868 0.030 0.000 0.856 69 T HN 0.509 nan 8.240 nan 0.000 0.499 70 G N 1.458 110.253 108.800 -0.008 0.000 2.189 70 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.267 70 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.267 70 G C 1.069 175.911 174.900 -0.097 0.000 0.975 70 G CA 0.576 45.661 45.100 -0.025 0.000 0.644 70 G HN 0.594 nan 8.290 nan 0.000 0.537 71 R N -1.104 119.249 120.500 -0.244 0.000 2.148 71 R HA 0.079 4.419 4.340 -0.000 0.000 0.227 71 R C 0.345 176.260 176.300 -0.641 0.000 1.103 71 R CA 1.111 56.891 56.100 -0.533 0.000 0.983 71 R CB -0.024 29.739 30.300 -0.896 0.000 0.874 71 R HN 0.546 nan 8.270 nan 0.000 0.451 72 Y N -1.389 118.955 120.300 0.073 0.000 2.387 72 Y HA 0.386 4.936 4.550 -0.000 0.000 0.336 72 Y C 0.820 176.789 175.900 0.115 0.000 1.067 72 Y CA -0.813 57.354 58.100 0.112 0.000 1.114 72 Y CB 1.459 39.973 38.460 0.091 0.000 1.208 72 Y HN -0.153 nan 8.280 nan 0.000 0.458 73 A N 1.890 124.895 122.820 0.309 0.000 2.218 73 A HA 0.629 4.949 4.320 -0.000 0.000 0.209 73 A C 0.662 178.368 177.584 0.204 0.000 1.168 73 A CA 0.846 53.010 52.037 0.212 0.000 0.804 73 A CB -0.224 18.897 19.000 0.201 0.000 0.834 73 A HN 0.822 nan 8.150 nan 0.000 0.482 74 A N -0.910 122.070 122.820 0.266 0.000 2.599 74 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 74 A C -1.289 176.403 177.584 0.180 0.000 1.055 74 A CA -0.440 51.719 52.037 0.203 0.000 0.683 74 A CB 0.552 19.691 19.000 0.232 0.000 1.278 74 A HN 0.241 nan 8.150 nan 0.000 0.412 75 I N 0.801 121.417 120.570 0.076 0.000 2.689 75 I HA 0.628 4.798 4.170 -0.000 0.000 0.299 75 I C -0.910 175.159 176.117 -0.079 0.000 1.059 75 I CA -1.185 60.096 61.300 -0.031 0.000 1.055 75 I CB 2.325 40.263 38.000 -0.104 0.000 1.243 75 I HN 0.372 nan 8.210 nan 0.000 0.425 76 V N 3.161 122.956 119.914 -0.198 0.000 2.588 76 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 76 V C 0.224 176.002 176.094 -0.526 0.000 1.042 76 V CA -0.547 61.527 62.300 -0.377 0.000 0.877 76 V CB 1.853 33.301 31.823 -0.625 0.000 0.996 76 V HN 0.904 nan 8.190 nan 0.000 0.425 77 G N 2.739 111.300 108.800 -0.399 0.000 2.368 77 G HA2 0.722 4.682 3.960 -0.000 0.000 0.320 77 G HA3 0.722 4.682 3.960 -0.000 0.000 0.320 77 G C -0.557 174.125 174.900 -0.364 0.000 1.158 77 G CA -0.218 44.679 45.100 -0.338 0.000 0.912 77 G HN 1.136 nan 8.290 nan 0.000 0.456 78 A N 0.972 123.577 122.820 -0.358 0.000 2.374 78 A HA 1.014 5.334 4.320 -0.000 0.000 0.305 78 A C -0.138 177.483 177.584 0.062 0.000 1.053 78 A CA -0.068 51.873 52.037 -0.160 0.000 0.726 78 A CB 1.708 20.571 19.000 -0.227 0.000 1.229 78 A HN 2.264 nan 8.150 nan 0.000 0.431 79 A N 0.971 123.919 122.820 0.214 0.000 2.583 79 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 79 A C -1.665 176.171 177.584 0.420 0.000 1.045 79 A CA -0.413 51.792 52.037 0.279 0.000 0.672 79 A CB 0.413 19.530 19.000 0.195 0.000 1.283 79 A HN 1.632 nan 8.150 nan 0.000 0.419 80 F N 2.332 122.368 119.950 0.144 0.000 2.319 80 F HA 0.504 5.031 4.527 -0.000 0.000 0.356 80 F C -0.439 175.323 175.800 -0.063 0.000 1.100 80 F CA -0.553 57.446 58.000 -0.001 0.000 1.220 80 F CB 0.736 39.528 39.000 -0.346 0.000 1.506 80 F HN 0.360 nan 8.300 nan 0.000 0.512 81 V N 7.159 127.016 119.914 -0.094 0.000 2.439 81 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 81 V C 0.447 176.331 176.094 -0.349 0.000 1.040 81 V CA -0.057 62.165 62.300 -0.131 0.000 1.002 81 V CB 0.341 32.162 31.823 -0.003 0.000 1.000 81 V HN 0.580 nan 8.190 nan 0.000 0.477 82 I N 0.981 121.314 120.570 -0.395 0.000 3.108 82 I HA 0.608 4.778 4.170 -0.000 0.000 0.312 82 I C -0.290 175.446 176.117 -0.635 0.000 1.095 82 I CA -0.992 59.965 61.300 -0.570 0.000 1.000 82 I CB 2.190 39.766 38.000 -0.707 0.000 1.229 82 I HN 0.339 nan 8.210 nan 0.000 0.454 83 D N 2.977 122.780 120.400 -0.995 0.000 2.455 83 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 83 D C 1.260 177.305 176.300 -0.424 0.000 1.224 83 D CA 0.060 53.440 54.000 -1.035 0.000 0.999 83 D CB 0.989 41.253 40.800 -0.893 0.000 1.072 83 D HN 0.852 nan 8.370 nan 0.000 0.514 84 G N 2.123 110.771 108.800 -0.254 0.000 2.615 84 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.213 84 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.213 84 G C 1.307 176.144 174.900 -0.105 0.000 1.135 84 G CA 0.455 45.476 45.100 -0.131 0.000 0.772 84 G HN 0.802 nan 8.290 nan 0.000 0.542 85 G N -0.280 108.443 108.800 -0.130 0.000 2.302 85 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 85 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 85 G C 1.271 176.097 174.900 -0.124 0.000 0.995 85 G CA 0.821 45.858 45.100 -0.106 0.000 0.622 85 G HN 0.495 nan 8.290 nan 0.000 0.538 86 I N -1.360 119.118 120.570 -0.154 0.000 2.900 86 I HA 0.284 4.454 4.170 -0.000 0.000 0.251 86 I C 1.133 176.977 176.117 -0.456 0.000 1.102 86 I CA 0.367 61.460 61.300 -0.344 0.000 1.457 86 I CB 0.034 37.761 38.000 -0.454 0.000 1.285 86 I HN 0.135 nan 8.210 nan 0.000 0.459 87 Y N 0.467 120.749 120.300 -0.030 0.000 2.567 87 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 87 Y C 0.217 176.151 175.900 0.057 0.000 1.106 87 Y CA -1.046 57.055 58.100 0.001 0.000 1.157 87 Y CB 0.517 38.961 38.460 -0.027 0.000 1.277 87 Y HN -0.166 nan 8.280 nan 0.000 0.490 88 R N 1.517 122.196 120.500 0.300 0.000 2.438 88 R HA 0.100 4.440 4.340 -0.000 0.000 0.287 88 R C 0.554 177.056 176.300 0.337 0.000 1.077 88 R CA -0.282 56.020 56.100 0.336 0.000 1.034 88 R CB 0.425 30.989 30.300 0.440 0.000 0.993 88 R HN 0.848 nan 8.270 nan 0.000 0.459 89 H N 2.140 121.237 119.070 0.047 0.000 2.476 89 H HA -0.050 4.506 4.556 -0.000 0.000 0.292 89 H C 0.883 176.200 175.328 -0.020 0.000 1.019 89 H CA 0.857 56.904 56.048 -0.002 0.000 1.330 89 H CB -0.223 29.491 29.762 -0.080 0.000 1.451 89 H HN 0.719 nan 8.280 nan 0.000 0.535 90 D N 1.376 121.270 120.400 -0.843 0.000 2.149 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 90 D C 1.659 177.736 176.300 -0.372 0.000 1.001 90 D CA 1.090 54.666 54.000 -0.707 0.000 0.849 90 D CB -0.822 39.504 40.800 -0.791 0.000 0.939 90 D HN 0.318 nan 8.370 nan 0.000 0.449 91 F N 1.372 121.232 119.950 -0.150 0.000 2.026 91 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 91 F C 3.009 178.785 175.800 -0.039 0.000 1.133 91 F CA 1.021 58.975 58.000 -0.076 0.000 1.188 91 F CB -1.033 37.929 39.000 -0.063 0.000 0.968 91 F HN -0.172 nan 8.300 nan 0.000 0.476 92 V N 0.406 120.423 119.914 0.172 0.000 2.231 92 V HA -0.382 3.738 4.120 -0.000 0.000 0.248 92 V C 2.636 178.806 176.094 0.127 0.000 1.054 92 V CA 2.011 64.387 62.300 0.128 0.000 1.015 92 V CB -1.477 30.358 31.823 0.019 0.000 0.638 92 V HN 0.439 nan 8.190 nan 0.000 0.444 93 A N -0.593 122.248 122.820 0.036 0.000 1.896 93 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 93 A C 2.357 179.943 177.584 0.003 0.000 1.206 93 A CA 3.071 55.109 52.037 0.003 0.000 0.647 93 A CB -1.280 17.671 19.000 -0.082 0.000 0.828 93 A HN 0.541 nan 8.150 nan 0.000 0.455 94 T N 0.072 114.613 114.554 -0.022 0.000 2.569 94 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 94 T C 2.257 176.978 174.700 0.035 0.000 1.074 94 T CA 2.292 64.386 62.100 -0.011 0.000 1.176 94 T CB -0.759 68.093 68.868 -0.027 0.000 0.863 94 T HN 0.746 nan 8.240 nan 0.000 0.410 95 A N 0.763 123.637 122.820 0.090 0.000 1.971 95 A HA -0.156 4.164 4.320 -0.000 0.000 0.222 95 A C 2.547 180.161 177.584 0.050 0.000 1.182 95 A CA 2.041 54.139 52.037 0.102 0.000 0.649 95 A CB -1.176 17.966 19.000 0.238 0.000 0.818 95 A HN 0.390 nan 8.150 nan 0.000 0.458 96 V N -0.491 119.467 119.914 0.073 0.000 2.239 96 V HA -0.204 3.916 4.120 -0.000 0.000 0.242 96 V C 2.318 178.412 176.094 0.001 0.000 1.038 96 V CA 1.826 64.145 62.300 0.032 0.000 1.002 96 V CB -0.774 31.090 31.823 0.069 0.000 0.641 96 V HN 0.479 nan 8.190 nan 0.000 0.449 97 I N 1.093 121.664 120.570 0.003 0.000 2.248 97 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 97 I C 2.146 178.254 176.117 -0.015 0.000 1.107 97 I CA 1.647 62.940 61.300 -0.011 0.000 1.373 97 I CB -1.102 36.890 38.000 -0.015 0.000 1.055 97 I HN 0.388 nan 8.210 nan 0.000 0.418 98 N N -0.168 118.527 118.700 -0.009 0.000 2.106 98 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 98 N C 2.038 177.536 175.510 -0.019 0.000 1.029 98 N CA 0.997 54.041 53.050 -0.011 0.000 0.848 98 N CB -0.447 38.039 38.487 -0.002 0.000 1.007 98 N HN 0.452 nan 8.380 nan 0.000 0.423 99 G N 1.976 110.760 108.800 -0.027 0.000 2.586 99 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 99 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 99 G C 1.467 176.341 174.900 -0.044 0.000 1.216 99 G CA 1.021 46.094 45.100 -0.046 0.000 0.786 99 G HN 0.165 nan 8.290 nan 0.000 0.583 100 M N -0.537 119.036 119.600 -0.044 0.000 2.108 100 M HA -0.165 4.315 4.480 -0.000 0.000 0.257 100 M C 2.595 178.874 176.300 -0.035 0.000 1.071 100 M CA 2.130 57.403 55.300 -0.046 0.000 1.093 100 M CB -0.368 32.202 32.600 -0.051 0.000 1.345 100 M HN 0.376 nan 8.290 nan 0.000 0.403 101 M N 0.420 120.004 119.600 -0.027 0.000 2.117 101 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 101 M C 2.117 178.406 176.300 -0.019 0.000 1.065 101 M CA 1.877 57.166 55.300 -0.019 0.000 1.114 101 M CB -0.596 31.994 32.600 -0.015 0.000 1.361 101 M HN 0.249 nan 8.290 nan 0.000 0.408 102 Q N -0.616 119.171 119.800 -0.022 0.000 2.084 102 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 102 Q C 1.837 177.824 176.000 -0.023 0.000 0.978 102 Q CA 2.284 58.075 55.803 -0.021 0.000 0.844 102 Q CB -0.130 28.593 28.738 -0.024 0.000 0.898 102 Q HN 0.486 nan 8.270 nan 0.000 0.426 103 V N 1.825 121.721 119.914 -0.030 0.000 2.237 103 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 103 V C 2.537 178.618 176.094 -0.023 0.000 1.046 103 V CA 2.319 64.600 62.300 -0.031 0.000 1.007 103 V CB -1.010 30.788 31.823 -0.043 0.000 0.638 103 V HN 0.589 nan 8.190 nan 0.000 0.445 104 Q N 0.001 119.788 119.800 -0.021 0.000 2.181 104 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 104 Q C 2.136 178.132 176.000 -0.007 0.000 0.980 104 Q CA 1.924 57.720 55.803 -0.011 0.000 0.862 104 Q CB -0.494 28.239 28.738 -0.009 0.000 0.905 104 Q HN 0.558 nan 8.270 nan 0.000 0.429 105 L N 0.300 121.518 121.223 -0.009 0.000 2.141 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 105 L C 2.432 179.297 176.870 -0.007 0.000 1.094 105 L CA 1.219 56.055 54.840 -0.007 0.000 0.763 105 L CB -0.225 41.830 42.059 -0.007 0.000 0.908 105 L HN 0.361 nan 8.230 nan 0.000 0.437 106 E N -0.222 119.972 120.200 -0.010 0.000 2.016 106 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 106 E C 2.095 178.690 176.600 -0.008 0.000 0.985 106 E CA 1.841 58.235 56.400 -0.010 0.000 0.802 106 E CB 0.116 29.807 29.700 -0.015 0.000 0.762 106 E HN 0.452 nan 8.360 nan 0.000 0.448 107 T N -1.798 112.751 114.554 -0.008 0.000 3.023 107 T HA -0.032 4.318 4.350 -0.000 0.000 0.266 107 T C 0.371 175.073 174.700 0.003 0.000 1.093 107 T CA 0.765 62.863 62.100 -0.003 0.000 1.129 107 T CB -0.144 68.723 68.868 -0.002 0.000 0.899 107 T HN 0.243 nan 8.240 nan 0.000 0.491 108 E N -0.121 120.080 120.200 0.002 0.000 2.416 108 E HA -0.112 4.237 4.350 -0.000 0.000 0.249 108 E C -1.139 175.469 176.600 0.013 0.000 1.124 108 E CA 0.036 56.440 56.400 0.006 0.000 0.732 108 E CB -1.834 27.868 29.700 0.003 0.000 1.286 108 E HN 0.468 nan 8.360 nan 0.000 0.394 109 V N 0.502 120.426 119.914 0.017 0.000 2.443 109 V HA 0.297 4.417 4.120 -0.000 0.000 0.293 109 V C -2.138 173.973 176.094 0.028 0.000 1.021 109 V CA -1.856 60.464 62.300 0.033 0.000 0.848 109 V CB 1.784 33.634 31.823 0.044 0.000 0.998 109 V HN -0.014 nan 8.190 nan 0.000 0.424 110 P HA 0.061 nan 4.420 nan 0.000 0.262 110 P C -0.710 176.606 177.300 0.027 0.000 1.182 110 P CA 0.355 63.476 63.100 0.034 0.000 0.761 110 P CB 0.481 32.212 31.700 0.051 0.000 0.795 111 V N 5.810 125.727 119.914 0.004 0.000 2.409 111 V HA 0.227 4.347 4.120 -0.000 0.000 0.290 111 V C -0.045 176.032 176.094 -0.029 0.000 1.017 111 V CA -0.570 61.716 62.300 -0.023 0.000 0.841 111 V CB 1.283 33.081 31.823 -0.042 0.000 1.003 111 V HN 0.309 nan 8.190 nan 0.000 0.426 112 L N 3.568 124.769 121.223 -0.038 0.000 2.334 112 L HA 0.557 4.897 4.340 -0.000 0.000 0.277 112 L C 0.582 177.394 176.870 -0.097 0.000 1.075 112 L CA 0.412 55.227 54.840 -0.042 0.000 0.804 112 L CB 1.719 43.774 42.059 -0.006 0.000 1.174 112 L HN 0.632 nan 8.230 nan 0.000 0.438 113 S N 1.647 117.302 115.700 -0.076 0.000 2.438 113 S HA 0.519 4.989 4.470 -0.000 0.000 0.316 113 S C -0.096 174.446 174.600 -0.096 0.000 1.084 113 S CA -0.571 57.576 58.200 -0.089 0.000 1.107 113 S CB 0.636 63.805 63.200 -0.053 0.000 0.981 113 S HN 0.344 nan 8.310 nan 0.000 0.466 114 V N 5.930 125.764 119.914 -0.134 0.000 2.887 114 V HA 0.234 4.354 4.120 -0.000 0.000 0.370 114 V C -0.179 175.897 176.094 -0.029 0.000 1.322 114 V CA -0.275 61.950 62.300 -0.126 0.000 1.267 114 V CB 0.752 32.468 31.823 -0.177 0.000 1.344 114 V HN 0.755 nan 8.190 nan 0.000 0.573 115 V N 2.800 122.709 119.914 -0.007 0.000 2.125 115 V HA 0.320 4.440 4.120 -0.000 0.000 0.263 115 V C 0.024 176.161 176.094 0.071 0.000 1.365 115 V CA -0.223 62.112 62.300 0.059 0.000 1.276 115 V CB 0.265 32.101 31.823 0.022 0.000 1.350 115 V HN 0.350 nan 8.190 nan 0.000 0.487 116 L N 2.730 124.041 121.223 0.147 0.000 2.371 116 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 116 L C 0.717 177.623 176.870 0.059 0.000 1.124 116 L CA 0.758 55.681 54.840 0.138 0.000 0.816 116 L CB 1.008 43.198 42.059 0.219 0.000 1.129 116 L HN 0.335 nan 8.230 nan 0.000 0.448 117 T N 3.636 118.164 114.554 -0.043 0.000 2.833 117 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 117 T C -2.335 172.238 174.700 -0.211 0.000 1.015 117 T CA -0.948 61.049 62.100 -0.172 0.000 0.963 117 T CB 1.338 70.156 68.868 -0.084 0.000 0.955 117 T HN 0.415 nan 8.240 nan 0.000 0.449 118 P HA 0.358 nan 4.420 nan 0.000 0.278 118 P C 0.532 177.686 177.300 -0.244 0.000 1.258 118 P CA -0.516 62.457 63.100 -0.210 0.000 0.811 118 P CB 1.252 32.769 31.700 -0.305 0.000 1.063 119 H N -0.006 119.082 119.070 0.030 0.000 2.299 119 H HA -0.027 4.529 4.556 -0.000 0.000 0.302 119 H C 0.557 175.801 175.328 -0.141 0.000 1.078 119 H CA 1.669 57.735 56.048 0.031 0.000 1.323 119 H CB -0.031 29.861 29.762 0.217 0.000 1.381 119 H HN 0.559 nan 8.280 nan 0.000 0.498 120 H N -1.541 117.554 119.070 0.041 0.000 3.196 120 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 120 H C 0.199 175.350 175.328 -0.294 0.000 1.605 120 H CA -0.002 56.018 56.048 -0.047 0.000 1.351 120 H CB 1.643 31.459 29.762 0.090 0.000 1.860 120 H HN 0.341 nan 8.280 nan 0.000 0.697 121 S N -2.298 113.555 115.700 0.254 0.000 4.121 121 S HA -0.061 4.409 4.470 -0.000 0.000 0.643 121 S C 0.958 175.672 174.600 0.190 0.000 1.211 121 S CA 0.537 58.826 58.200 0.148 0.000 1.379 121 S CB -1.328 61.897 63.200 0.041 0.000 0.324 121 S HN 1.017 nan 8.310 nan 0.000 1.777 122 K N 0.525 120.999 120.400 0.123 0.000 1.991 122 K HA 0.150 4.470 4.320 -0.000 0.000 0.207 122 K C 2.080 178.797 176.600 0.194 0.000 1.045 122 K CA 2.273 58.646 56.287 0.143 0.000 0.937 122 K CB -1.858 30.691 32.500 0.080 0.000 0.720 122 K HN 0.865 nan 8.250 nan 0.000 0.438 123 E N -0.044 120.236 120.200 0.134 0.000 2.130 123 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 123 E C 1.970 178.757 176.600 0.312 0.000 0.998 123 E CA 1.747 58.241 56.400 0.157 0.000 0.806 123 E CB -0.360 29.371 29.700 0.052 0.000 0.738 123 E HN 0.811 nan 8.360 nan 0.000 0.459 124 H N -1.511 117.712 119.070 0.254 0.000 2.261 124 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 124 H C 2.142 177.759 175.328 0.482 0.000 1.067 124 H CA 1.280 57.554 56.048 0.376 0.000 1.297 124 H CB -0.040 29.902 29.762 0.300 0.000 1.377 124 H HN 0.196 nan 8.280 nan 0.000 0.492 125 H N 0.695 120.017 119.070 0.421 0.000 2.353 125 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 125 H C 1.675 177.171 175.328 0.280 0.000 1.103 125 H CA 2.089 58.312 56.048 0.291 0.000 1.293 125 H CB -0.075 29.798 29.762 0.185 0.000 1.372 125 H HN 0.394 nan 8.280 nan 0.000 0.501 126 D N -0.567 120.013 120.400 0.300 0.000 2.117 126 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 126 D C 2.062 178.485 176.300 0.205 0.000 0.982 126 D CA 0.912 55.026 54.000 0.191 0.000 0.828 126 D CB -0.686 40.208 40.800 0.157 0.000 0.967 126 D HN 0.346 nan 8.370 nan 0.000 0.464 127 F N 1.214 121.241 119.950 0.129 0.000 2.027 127 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 127 F C 2.098 177.857 175.800 -0.070 0.000 1.129 127 F CA 1.652 59.651 58.000 -0.002 0.000 1.195 127 F CB -0.529 38.423 39.000 -0.080 0.000 0.960 127 F HN -0.166 nan 8.300 nan 0.000 0.485 128 F N -0.669 119.457 119.950 0.294 0.000 2.365 128 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 128 F C 2.687 178.468 175.800 -0.032 0.000 1.090 128 F CA 1.488 59.586 58.000 0.162 0.000 1.408 128 F CB -0.997 37.996 39.000 -0.011 0.000 1.060 128 F HN 0.239 nan 8.300 nan 0.000 0.534 129 H N 0.327 119.355 119.070 -0.070 0.000 2.395 129 H HA -0.024 4.532 4.556 -0.000 0.000 0.299 129 H C 2.097 177.408 175.328 -0.028 0.000 1.070 129 H CA 1.513 57.483 56.048 -0.130 0.000 1.356 129 H CB -0.049 29.617 29.762 -0.159 0.000 1.401 129 H HN 0.225 nan 8.280 nan 0.000 0.524 130 A N 0.483 123.366 122.820 0.105 0.000 1.970 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 130 A C 2.380 179.915 177.584 -0.080 0.000 1.170 130 A CA 1.045 53.090 52.037 0.014 0.000 0.645 130 A CB -0.843 18.140 19.000 -0.028 0.000 0.816 130 A HN 0.595 nan 8.150 nan 0.000 0.447 131 H N -2.062 116.870 119.070 -0.229 0.000 2.363 131 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 131 H C 1.610 176.930 175.328 -0.014 0.000 1.074 131 H CA 1.484 57.405 56.048 -0.213 0.000 1.354 131 H CB -0.090 29.457 29.762 -0.359 0.000 1.397 131 H HN 0.460 nan 8.280 nan 0.000 0.516 132 F N 1.574 121.474 119.950 -0.084 0.000 2.307 132 F HA -0.155 4.372 4.527 -0.000 0.000 0.301 132 F C 2.530 178.248 175.800 -0.137 0.000 1.076 132 F CA 1.256 59.207 58.000 -0.082 0.000 1.383 132 F CB -0.190 38.764 39.000 -0.076 0.000 1.055 132 F HN 0.115 nan 8.300 nan 0.000 0.526 133 K N 0.336 120.707 120.400 -0.048 0.000 2.026 133 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 133 K C 1.965 178.485 176.600 -0.132 0.000 1.048 133 K CA 1.564 57.797 56.287 -0.091 0.000 0.929 133 K CB -0.533 31.905 32.500 -0.104 0.000 0.713 133 K HN 0.071 nan 8.250 nan 0.000 0.439 134 V N 1.583 121.370 119.914 -0.212 0.000 2.233 134 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 134 V C 2.321 178.261 176.094 -0.256 0.000 1.050 134 V CA 1.885 64.030 62.300 -0.258 0.000 1.010 134 V CB -0.539 31.043 31.823 -0.401 0.000 0.637 134 V HN 0.291 nan 8.190 nan 0.000 0.444 135 K N 0.645 120.834 120.400 -0.351 0.000 2.103 135 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 135 K C 2.235 178.740 176.600 -0.160 0.000 1.048 135 K CA 1.590 57.704 56.287 -0.290 0.000 0.930 135 K CB -1.133 31.104 32.500 -0.440 0.000 0.716 135 K HN 0.583 nan 8.250 nan 0.000 0.444 136 G N 0.714 109.447 108.800 -0.111 0.000 2.422 136 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 136 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 136 G C 1.680 176.635 174.900 0.092 0.000 1.146 136 G CA 0.838 45.971 45.100 0.055 0.000 0.769 136 G HN 0.154 nan 8.290 nan 0.000 0.547 137 V N 0.620 120.493 119.914 -0.069 0.000 2.379 137 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 137 V C 2.622 178.549 176.094 -0.278 0.000 1.044 137 V CA 2.000 64.169 62.300 -0.218 0.000 1.036 137 V CB -0.520 31.146 31.823 -0.262 0.000 0.664 137 V HN 0.446 nan 8.190 nan 0.000 0.453 138 E N 0.721 120.836 120.200 -0.140 0.000 2.058 138 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 138 E C 2.348 178.974 176.600 0.044 0.000 0.997 138 E CA 1.460 57.834 56.400 -0.044 0.000 0.801 138 E CB -0.377 29.302 29.700 -0.036 0.000 0.746 138 E HN 0.588 nan 8.360 nan 0.000 0.450 139 A N 1.418 124.291 122.820 0.089 0.000 1.940 139 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 139 A C 2.357 180.191 177.584 0.415 0.000 1.176 139 A CA 1.743 53.903 52.037 0.204 0.000 0.631 139 A CB -0.561 18.526 19.000 0.145 0.000 0.814 139 A HN 0.303 nan 8.150 nan 0.000 0.446 140 A N -0.790 122.247 122.820 0.363 0.000 1.873 140 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 140 A C 1.913 179.575 177.584 0.129 0.000 1.186 140 A CA 1.541 53.626 52.037 0.080 0.000 0.616 140 A CB -1.015 17.819 19.000 -0.278 0.000 0.823 140 A HN 0.741 nan 8.150 nan 0.000 0.442 141 H N -0.869 118.240 119.070 0.066 0.000 2.456 141 H HA 0.005 4.561 4.556 -0.000 0.000 0.296 141 H C 2.389 177.757 175.328 0.066 0.000 1.079 141 H CA 0.533 56.608 56.048 0.045 0.000 1.322 141 H CB 0.092 29.871 29.762 0.029 0.000 1.388 141 H HN 0.580 nan 8.280 nan 0.000 0.538 142 A N 1.077 124.027 122.820 0.216 0.000 1.855 142 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 142 A C 2.557 180.237 177.584 0.160 0.000 1.195 142 A CA 0.964 53.094 52.037 0.155 0.000 0.610 142 A CB -0.880 18.196 19.000 0.128 0.000 0.837 142 A HN 0.412 nan 8.150 nan 0.000 0.444 143 A N -0.130 122.825 122.820 0.225 0.000 1.873 143 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 143 A C 2.250 179.949 177.584 0.191 0.000 1.193 143 A CA 1.755 53.940 52.037 0.247 0.000 0.629 143 A CB -0.843 18.405 19.000 0.414 0.000 0.826 143 A HN 0.547 nan 8.150 nan 0.000 0.447 144 L N -1.001 120.330 121.223 0.180 0.000 2.083 144 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 144 L C 2.889 179.802 176.870 0.073 0.000 1.083 144 L CA 1.987 56.909 54.840 0.137 0.000 0.752 144 L CB -0.322 41.819 42.059 0.136 0.000 0.899 144 L HN 0.642 nan 8.230 nan 0.000 0.433 145 Q N -0.432 119.416 119.800 0.079 0.000 2.084 145 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 145 Q C 2.179 178.198 176.000 0.032 0.000 0.978 145 Q CA 1.934 57.764 55.803 0.045 0.000 0.844 145 Q CB -0.044 28.725 28.738 0.053 0.000 0.898 145 Q HN 0.510 nan 8.270 nan 0.000 0.426 146 I N -0.299 120.301 120.570 0.050 0.000 2.193 146 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 146 I C 2.024 178.151 176.117 0.016 0.000 1.084 146 I CA 0.960 62.282 61.300 0.035 0.000 1.365 146 I CB -0.359 37.671 38.000 0.050 0.000 1.064 146 I HN 0.021 nan 8.210 nan 0.000 0.410 147 V N 0.041 119.967 119.914 0.020 0.000 2.324 147 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 147 V C 2.697 178.747 176.094 -0.073 0.000 1.060 147 V CA 2.198 64.479 62.300 -0.032 0.000 1.042 147 V CB -1.316 30.464 31.823 -0.073 0.000 0.650 147 V HN 0.607 nan 8.190 nan 0.000 0.450 148 S N -0.484 115.180 115.700 -0.060 0.000 2.343 148 S HA -0.271 4.199 4.470 -0.000 0.000 0.219 148 S C 2.065 176.640 174.600 -0.042 0.000 1.033 148 S CA 1.988 60.150 58.200 -0.063 0.000 1.014 148 S CB -0.334 62.842 63.200 -0.040 0.000 0.915 148 S HN 0.649 nan 8.310 nan 0.000 0.435 149 E N 1.308 121.495 120.200 -0.021 0.000 2.065 149 E HA -0.197 4.153 4.350 -0.000 0.000 0.201 149 E C 2.264 178.853 176.600 -0.017 0.000 1.016 149 E CA 1.832 58.223 56.400 -0.014 0.000 0.818 149 E CB -0.369 29.329 29.700 -0.003 0.000 0.749 149 E HN 0.573 nan 8.360 nan 0.000 0.453 150 R N -0.076 120.414 120.500 -0.017 0.000 2.091 150 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 150 R C 2.680 178.964 176.300 -0.027 0.000 1.136 150 R CA 1.560 57.650 56.100 -0.017 0.000 0.959 150 R CB -0.787 29.506 30.300 -0.012 0.000 0.856 150 R HN 0.357 nan 8.270 nan 0.000 0.437 151 S N 0.841 116.515 115.700 -0.043 0.000 2.440 151 S HA -0.210 4.260 4.470 -0.000 0.000 0.240 151 S C 2.019 176.597 174.600 -0.038 0.000 1.014 151 S CA 1.313 59.482 58.200 -0.051 0.000 0.980 151 S CB -0.182 62.970 63.200 -0.080 0.000 0.775 151 S HN 0.319 nan 8.310 nan 0.000 0.499 152 R N 0.300 120.782 120.500 -0.031 0.000 2.127 152 R HA 0.252 4.592 4.340 -0.000 0.000 0.217 152 R C 2.178 178.467 176.300 -0.018 0.000 1.074 152 R CA 0.871 56.957 56.100 -0.023 0.000 0.991 152 R CB -0.234 30.053 30.300 -0.021 0.000 0.895 152 R HN 0.499 nan 8.270 nan 0.000 0.450 153 I N 1.308 121.869 120.570 -0.016 0.000 2.090 153 I HA -0.162 4.008 4.170 -0.000 0.000 0.236 153 I C 0.947 177.057 176.117 -0.011 0.000 1.064 153 I CA 0.819 62.112 61.300 -0.012 0.000 1.324 153 I CB -0.448 37.547 38.000 -0.009 0.000 1.044 153 I HN 0.137 nan 8.210 nan 0.000 0.399 154 A N 1.853 124.666 122.820 -0.013 0.000 2.496 154 A HA 0.440 4.760 4.320 -0.000 0.000 0.278 154 A C 0.473 178.049 177.584 -0.013 0.000 1.137 154 A CA 0.145 52.175 52.037 -0.012 0.000 0.805 154 A CB -0.565 18.427 19.000 -0.013 0.000 1.077 154 A HN 0.372 nan 8.150 nan 0.000 0.513 155 A N 0.000 122.814 122.820 -0.010 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 155 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486