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 1biz_1_A DATA FIRST_RESID 54 DATA SEQUENCE VDSSPGIWQL DCTHLEGKVI LVAVHVASGY IEAEVIPAET GQETAYFLLK DATA SEQUENCE LAGRWPVKTV HTDNGSNFTS TTVKAACWWA GIKQEFGXXX XXXXXGVIES DATA SEQUENCE MNKELKKIIG QVRDQAEHLK TAVQMAVFIH NKKRKGGIGG YSAGERIVDI DATA SEQUENCE IATDI 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 54 V HA 0.000 nan 4.120 nan 0.000 0.244 54 V C 0.000 176.041 176.094 -0.088 0.000 1.182 54 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 54 V CB 0.000 31.759 31.823 -0.106 0.000 1.184 55 D N 0.702 121.055 120.400 -0.079 0.000 2.127 55 D HA -0.072 4.571 4.640 0.006 0.000 0.190 55 D C 0.752 177.003 176.300 -0.081 0.000 1.000 55 D CA 2.310 56.268 54.000 -0.070 0.000 0.839 55 D CB 0.218 40.980 40.800 -0.063 0.000 0.955 55 D HN 0.495 nan 8.370 nan 0.000 0.446 56 S N -2.136 113.501 115.700 -0.105 0.000 2.567 56 S HA 0.383 4.856 4.470 0.006 0.000 0.270 56 S C -1.608 172.917 174.600 -0.125 0.000 1.152 56 S CA -0.342 57.799 58.200 -0.098 0.000 0.835 56 S CB 1.780 64.941 63.200 -0.065 0.000 1.115 56 S HN 0.172 nan 8.310 nan 0.000 0.459 57 S N 2.450 118.093 115.700 -0.096 0.000 2.935 57 S HA -0.060 4.414 4.470 0.006 0.000 0.851 57 S C -2.417 172.120 174.600 -0.105 0.000 0.902 57 S CA -0.013 58.142 58.200 -0.074 0.000 1.428 57 S CB 0.004 63.173 63.200 -0.052 0.000 1.024 57 S HN 0.615 nan 8.310 nan 0.000 0.334 58 P HA 0.064 nan 4.420 nan 0.000 0.226 58 P C 1.186 178.577 177.300 0.152 0.000 1.153 58 P CA 1.390 64.527 63.100 0.062 0.000 0.777 58 P CB -0.119 31.619 31.700 0.063 0.000 0.794 59 G N -1.065 107.798 108.800 0.105 0.000 3.233 59 G HA2 0.220 4.184 3.960 0.006 0.000 0.234 59 G HA3 0.220 4.184 3.960 0.006 0.000 0.234 59 G C 0.355 175.407 174.900 0.254 0.000 1.137 59 G CA -0.156 45.077 45.100 0.222 0.000 0.763 59 G HN 0.199 nan 8.290 nan 0.000 0.549 60 I N 0.614 121.208 120.570 0.040 0.000 2.331 60 I HA 0.441 4.615 4.170 0.006 0.000 0.292 60 I C -0.634 175.441 176.117 -0.069 0.000 0.998 60 I CA -0.750 60.574 61.300 0.040 0.000 1.267 60 I CB 1.096 39.060 38.000 -0.060 0.000 1.386 60 I HN 0.007 nan 8.210 nan 0.000 0.476 61 W N 4.015 125.339 121.300 0.041 0.000 2.902 61 W HA 0.558 5.219 4.660 0.002 0.000 0.346 61 W C -0.358 176.230 176.519 0.115 0.000 1.139 61 W CA -0.539 56.856 57.345 0.084 0.000 1.139 61 W CB 1.299 30.851 29.460 0.153 0.000 1.439 61 W HN 0.250 nan 8.180 nan 0.000 0.558 62 Q N 1.608 121.637 119.800 0.383 0.000 2.365 62 Q HA 0.768 5.112 4.340 0.006 0.000 0.269 62 Q C -2.078 174.101 176.000 0.299 0.000 1.061 62 Q CA -0.732 55.246 55.803 0.292 0.000 0.816 62 Q CB 2.013 30.854 28.738 0.171 0.000 1.325 62 Q HN 0.469 nan 8.270 nan 0.000 0.446 63 L N 3.252 124.614 121.223 0.232 0.000 2.476 63 L HA 0.684 5.027 4.340 0.006 0.000 0.269 63 L C -1.857 175.019 176.870 0.010 0.000 0.965 63 L CA 0.055 54.987 54.840 0.153 0.000 0.845 63 L CB 2.005 44.222 42.059 0.264 0.000 1.259 63 L HN 0.810 nan 8.230 nan 0.000 0.403 64 D N 2.729 123.097 120.400 -0.052 0.000 2.664 64 D HA 0.508 5.152 4.640 0.006 0.000 0.292 64 D C -1.473 174.736 176.300 -0.151 0.000 1.214 64 D CA -0.195 53.744 54.000 -0.103 0.000 0.932 64 D CB 2.275 43.033 40.800 -0.071 0.000 1.420 64 D HN 0.473 nan 8.370 nan 0.000 0.471 65 C N 0.187 119.386 119.300 -0.170 0.000 2.498 65 C HA 0.725 5.188 4.460 0.006 0.000 0.316 65 C C 0.190 174.984 174.990 -0.327 0.000 1.209 65 C CA -0.325 58.547 59.018 -0.243 0.000 1.518 65 C CB 1.481 29.079 27.740 -0.236 0.000 2.147 65 C HN 0.522 nan 8.230 nan 0.000 0.483 66 T N 2.223 116.553 114.554 -0.373 0.000 2.893 66 T HA 0.513 4.867 4.350 0.006 0.000 0.291 66 T C -1.036 173.383 174.700 -0.470 0.000 1.028 66 T CA -0.374 61.510 62.100 -0.359 0.000 0.995 66 T CB 0.565 69.337 68.868 -0.159 0.000 1.051 66 T HN 0.756 nan 8.240 nan 0.000 0.470 67 H N 3.095 122.153 119.070 -0.019 0.000 2.479 67 H HA 0.780 5.340 4.556 0.007 0.000 0.335 67 H C -0.753 174.571 175.328 -0.007 0.000 1.142 67 H CA -0.734 55.306 56.048 -0.013 0.000 1.234 67 H CB 1.926 31.680 29.762 -0.013 0.000 1.503 67 H HN 0.428 nan 8.280 nan 0.000 0.510 68 L N 1.179 122.466 121.223 0.105 0.000 2.666 68 L HA 0.117 4.460 4.340 0.006 0.000 0.259 68 L C -0.123 176.779 176.870 0.054 0.000 0.919 68 L CA -0.150 54.727 54.840 0.062 0.000 0.927 68 L CB 1.314 43.393 42.059 0.033 0.000 1.423 68 L HN 0.848 nan 8.230 nan 0.000 0.426 69 E N 3.700 123.926 120.200 0.044 0.000 2.440 69 E HA -0.255 4.098 4.350 0.006 0.000 0.246 69 E C 1.032 177.654 176.600 0.036 0.000 1.165 69 E CA 0.953 57.375 56.400 0.036 0.000 0.726 69 E CB -1.388 28.334 29.700 0.036 0.000 1.271 69 E HN 1.410 nan 8.360 nan 0.000 0.397 70 G N -0.513 108.311 108.800 0.040 0.000 2.205 70 G HA2 -0.377 3.586 3.960 0.006 0.000 0.261 70 G HA3 -0.377 3.586 3.960 0.006 0.000 0.261 70 G C 0.333 175.261 174.900 0.048 0.000 0.980 70 G CA 1.063 46.183 45.100 0.034 0.000 0.632 70 G HN 0.312 nan 8.290 nan 0.000 0.533 71 K N -0.781 119.655 120.400 0.060 0.000 2.288 71 K HA 0.780 5.104 4.320 0.006 0.000 0.234 71 K C -0.256 176.398 176.600 0.089 0.000 1.037 71 K CA -0.803 55.521 56.287 0.061 0.000 0.914 71 K CB 2.305 34.828 32.500 0.039 0.000 1.197 71 K HN 0.072 nan 8.250 nan 0.000 0.471 72 V N 2.010 121.959 119.914 0.058 0.000 2.495 72 V HA 0.398 4.522 4.120 0.006 0.000 0.298 72 V C -0.625 175.434 176.094 -0.057 0.000 1.031 72 V CA -0.757 61.545 62.300 0.003 0.000 0.871 72 V CB 1.360 33.198 31.823 0.025 0.000 0.988 72 V HN 0.535 nan 8.190 nan 0.000 0.432 73 I N 5.488 125.986 120.570 -0.120 0.000 2.330 73 I HA 0.326 4.500 4.170 0.006 0.000 0.289 73 I C -0.657 175.360 176.117 -0.167 0.000 1.001 73 I CA -0.650 60.587 61.300 -0.105 0.000 1.193 73 I CB 1.553 39.505 38.000 -0.080 0.000 1.345 73 I HN 0.354 nan 8.210 nan 0.000 0.461 74 L N 9.127 130.235 121.223 -0.192 0.000 2.260 74 L HA 0.440 4.784 4.340 0.006 0.000 0.289 74 L C -0.449 176.207 176.870 -0.357 0.000 1.057 74 L CA -0.117 54.515 54.840 -0.346 0.000 0.811 74 L CB 1.115 42.867 42.059 -0.510 0.000 1.184 74 L HN 0.283 nan 8.230 nan 0.000 0.429 75 V N 5.170 124.927 119.914 -0.262 0.000 2.409 75 V HA 0.816 4.940 4.120 0.006 0.000 0.291 75 V C 0.161 176.242 176.094 -0.021 0.000 1.020 75 V CA -0.600 61.630 62.300 -0.116 0.000 0.848 75 V CB 1.194 32.971 31.823 -0.076 0.000 0.990 75 V HN 0.928 nan 8.190 nan 0.000 0.430 76 A N 4.631 127.551 122.820 0.168 0.000 2.330 76 A HA 0.907 5.231 4.320 0.006 0.000 0.327 76 A C -0.825 177.005 177.584 0.410 0.000 1.155 76 A CA -0.570 51.699 52.037 0.387 0.000 0.803 76 A CB 1.586 20.975 19.000 0.650 0.000 1.208 76 A HN 0.731 nan 8.150 nan 0.000 0.477 77 V N 3.351 123.511 119.914 0.411 0.000 2.483 77 V HA 0.240 4.364 4.120 0.006 0.000 0.297 77 V C -0.047 176.093 176.094 0.077 0.000 1.027 77 V CA -0.564 61.868 62.300 0.221 0.000 0.855 77 V CB 1.530 33.398 31.823 0.074 0.000 0.995 77 V HN 0.981 nan 8.190 nan 0.000 0.424 78 H N 4.426 123.249 119.070 -0.411 0.000 3.089 78 H HA 0.164 4.726 4.556 0.010 0.000 0.262 78 H C 0.947 175.968 175.328 -0.512 0.000 1.160 78 H CA -0.117 55.265 56.048 -1.111 0.000 1.482 78 H CB 1.394 30.313 29.762 -1.405 0.000 1.511 78 H HN 0.553 nan 8.280 nan 0.000 0.483 79 V N 5.188 124.735 119.914 -0.610 0.000 2.277 79 V HA -0.387 3.737 4.120 0.006 0.000 0.253 79 V C 2.631 178.484 176.094 -0.402 0.000 1.067 79 V CA 2.331 64.392 62.300 -0.398 0.000 1.047 79 V CB -1.040 30.599 31.823 -0.307 0.000 0.649 79 V HN 0.857 nan 8.190 nan 0.000 0.447 80 A N -0.059 122.380 122.820 -0.635 0.000 2.015 80 A HA -0.126 4.198 4.320 0.006 0.000 0.219 80 A C 2.370 179.835 177.584 -0.197 0.000 1.163 80 A CA 2.106 53.912 52.037 -0.386 0.000 0.646 80 A CB -0.359 18.407 19.000 -0.390 0.000 0.806 80 A HN 0.733 nan 8.150 nan 0.000 0.448 81 S N -3.585 112.048 115.700 -0.111 0.000 2.524 81 S HA 0.426 4.900 4.470 0.006 0.000 0.222 81 S C 1.412 176.024 174.600 0.019 0.000 1.040 81 S CA 1.125 59.326 58.200 0.002 0.000 0.915 81 S CB 0.211 63.443 63.200 0.052 0.000 0.831 81 S HN 1.848 nan 8.310 nan 0.000 0.492 82 G N 0.777 109.587 108.800 0.016 0.000 2.176 82 G HA2 -0.314 3.649 3.960 0.006 0.000 0.253 82 G HA3 -0.314 3.649 3.960 0.006 0.000 0.253 82 G C -0.101 174.928 174.900 0.214 0.000 0.979 82 G CA 0.166 45.321 45.100 0.092 0.000 0.641 82 G HN 0.814 nan 8.290 nan 0.000 0.530 83 Y N 1.568 121.873 120.300 0.008 0.000 2.497 83 Y HA 0.507 5.065 4.550 0.013 0.000 0.334 83 Y C 0.279 176.234 175.900 0.091 0.000 1.199 83 Y CA -0.450 57.667 58.100 0.028 0.000 1.425 83 Y CB 0.339 38.702 38.460 -0.161 0.000 1.291 83 Y HN 0.100 nan 8.280 nan 0.000 0.562 84 I N 5.561 125.849 120.570 -0.470 0.000 2.603 84 I HA 0.392 4.566 4.170 0.006 0.000 0.300 84 I C -0.663 175.169 176.117 -0.476 0.000 1.017 84 I CA -1.155 59.941 61.300 -0.340 0.000 1.098 84 I CB 1.741 39.566 38.000 -0.291 0.000 1.279 84 I HN 0.720 nan 8.210 nan 0.000 0.437 85 E N 2.739 122.921 120.200 -0.030 0.000 2.278 85 E HA 0.753 5.107 4.350 0.006 0.000 0.272 85 E C -1.499 175.278 176.600 0.296 0.000 0.890 85 E CA -0.534 55.958 56.400 0.154 0.000 0.770 85 E CB 2.892 32.808 29.700 0.359 0.000 1.212 85 E HN 0.777 nan 8.360 nan 0.000 0.415 86 A N 3.337 126.306 122.820 0.248 0.000 2.532 86 A HA 0.844 5.167 4.320 0.006 0.000 0.290 86 A C -1.202 176.538 177.584 0.259 0.000 1.143 86 A CA -0.590 51.572 52.037 0.210 0.000 0.728 86 A CB 2.076 21.116 19.000 0.066 0.000 1.317 86 A HN 0.479 nan 8.150 nan 0.000 0.414 87 E N -0.330 119.967 120.200 0.161 0.000 2.378 87 E HA 0.386 4.740 4.350 0.006 0.000 0.283 87 E C -1.761 174.878 176.600 0.065 0.000 0.979 87 E CA -0.400 56.099 56.400 0.164 0.000 0.795 87 E CB 2.168 32.054 29.700 0.310 0.000 1.221 87 E HN 0.427 nan 8.360 nan 0.000 0.428 88 V N 4.133 124.086 119.914 0.065 0.000 2.509 88 V HA 0.526 4.649 4.120 0.006 0.000 0.284 88 V C 0.534 176.653 176.094 0.041 0.000 1.047 88 V CA -0.363 61.958 62.300 0.035 0.000 0.952 88 V CB 0.877 32.720 31.823 0.034 0.000 0.988 88 V HN 0.504 nan 8.190 nan 0.000 0.469 89 I N 2.771 123.356 120.570 0.026 0.000 3.074 89 I HA 0.594 4.768 4.170 0.006 0.000 0.310 89 I C -1.913 174.218 176.117 0.025 0.000 1.153 89 I CA -2.280 59.039 61.300 0.031 0.000 0.993 89 I CB 2.349 40.370 38.000 0.035 0.000 1.237 89 I HN 0.338 nan 8.210 nan 0.000 0.443 90 P HA -0.009 nan 4.420 nan 0.000 0.215 90 P C 0.378 177.697 177.300 0.032 0.000 1.157 90 P CA 1.471 64.583 63.100 0.020 0.000 0.863 90 P CB 0.341 32.046 31.700 0.009 0.000 0.787 91 A N -1.269 121.572 122.820 0.035 0.000 2.566 91 A HA 0.359 4.683 4.320 0.006 0.000 0.290 91 A C -1.332 176.279 177.584 0.046 0.000 1.071 91 A CA -0.734 51.333 52.037 0.051 0.000 0.658 91 A CB 0.365 19.387 19.000 0.036 0.000 1.285 91 A HN -0.067 nan 8.150 nan 0.000 0.427 92 E N 1.330 121.568 120.200 0.062 0.000 2.265 92 E HA 0.415 4.769 4.350 0.006 0.000 0.272 92 E C -0.025 176.597 176.600 0.036 0.000 1.067 92 E CA 0.537 56.963 56.400 0.044 0.000 0.900 92 E CB 0.510 30.244 29.700 0.057 0.000 1.017 92 E HN 0.689 nan 8.360 nan 0.000 0.431 93 T N -0.903 113.674 114.554 0.037 0.000 2.900 93 T HA 0.384 4.738 4.350 0.006 0.000 0.303 93 T C 1.045 175.780 174.700 0.058 0.000 1.142 93 T CA -0.500 61.624 62.100 0.040 0.000 1.007 93 T CB 1.634 70.521 68.868 0.032 0.000 1.156 93 T HN 0.305 nan 8.240 nan 0.000 0.490 94 G N 0.593 109.430 108.800 0.062 0.000 2.450 94 G HA2 -0.171 3.792 3.960 0.006 0.000 0.220 94 G HA3 -0.171 3.792 3.960 0.006 0.000 0.220 94 G C 1.112 176.069 174.900 0.095 0.000 1.130 94 G CA 0.971 46.123 45.100 0.087 0.000 0.760 94 G HN 0.734 nan 8.290 nan 0.000 0.557 95 Q N 0.068 119.912 119.800 0.072 0.000 2.084 95 Q HA -0.014 4.330 4.340 0.006 0.000 0.202 95 Q C 2.577 178.646 176.000 0.115 0.000 0.978 95 Q CA 1.251 57.097 55.803 0.072 0.000 0.844 95 Q CB -0.087 28.668 28.738 0.028 0.000 0.898 95 Q HN 0.320 nan 8.270 nan 0.000 0.426 96 E N -0.248 120.017 120.200 0.108 0.000 2.028 96 E HA -0.117 4.237 4.350 0.006 0.000 0.191 96 E C 2.128 178.859 176.600 0.218 0.000 0.988 96 E CA 1.538 58.032 56.400 0.156 0.000 0.799 96 E CB -0.577 29.182 29.700 0.098 0.000 0.755 96 E HN 0.326 nan 8.360 nan 0.000 0.447 97 T N 1.543 116.195 114.554 0.163 0.000 2.665 97 T HA -0.190 4.164 4.350 0.006 0.000 0.268 97 T C 1.908 176.747 174.700 0.231 0.000 1.035 97 T CA 1.927 64.140 62.100 0.188 0.000 1.151 97 T CB -0.338 68.642 68.868 0.187 0.000 0.862 97 T HN 0.303 nan 8.240 nan 0.000 0.438 98 A N 0.357 123.293 122.820 0.193 0.000 1.902 98 A HA -0.109 4.215 4.320 0.006 0.000 0.217 98 A C 2.112 179.802 177.584 0.177 0.000 1.181 98 A CA 1.617 53.750 52.037 0.159 0.000 0.623 98 A CB -1.007 18.072 19.000 0.131 0.000 0.818 98 A HN 0.578 nan 8.150 nan 0.000 0.443 99 Y N -0.871 119.480 120.300 0.085 0.000 2.145 99 Y HA -0.203 4.352 4.550 0.008 0.000 0.286 99 Y C 1.999 177.951 175.900 0.087 0.000 1.145 99 Y CA 1.679 59.815 58.100 0.060 0.000 1.148 99 Y CB -0.693 37.803 38.460 0.060 0.000 0.981 99 Y HN 0.344 nan 8.280 nan 0.000 0.507 100 F N -0.004 119.928 119.950 -0.031 0.000 2.102 100 F HA -0.247 4.285 4.527 0.008 0.000 0.298 100 F C 2.078 177.800 175.800 -0.130 0.000 1.105 100 F CA 1.819 59.757 58.000 -0.104 0.000 1.239 100 F CB -0.563 38.446 39.000 0.014 0.000 0.991 100 F HN 0.023 nan 8.300 nan 0.000 0.474 101 L N -0.579 120.731 121.223 0.144 0.000 2.079 101 L HA -0.256 4.088 4.340 0.006 0.000 0.210 101 L C 2.373 179.172 176.870 -0.119 0.000 1.081 101 L CA 0.706 55.553 54.840 0.012 0.000 0.752 101 L CB -0.761 41.321 42.059 0.040 0.000 0.896 101 L HN 0.227 nan 8.230 nan 0.000 0.433 102 L N -0.169 120.984 121.223 -0.117 0.000 2.046 102 L HA -0.207 4.137 4.340 0.006 0.000 0.208 102 L C 2.494 179.227 176.870 -0.228 0.000 1.077 102 L CA 1.793 56.558 54.840 -0.126 0.000 0.747 102 L CB -0.549 41.433 42.059 -0.128 0.000 0.896 102 L HN 0.131 nan 8.230 nan 0.000 0.432 103 K N -1.246 118.919 120.400 -0.391 0.000 2.001 103 K HA -0.192 4.132 4.320 0.006 0.000 0.208 103 K C 1.982 178.345 176.600 -0.394 0.000 1.048 103 K CA 1.386 57.415 56.287 -0.430 0.000 0.932 103 K CB -0.509 31.647 32.500 -0.572 0.000 0.715 103 K HN 0.110 nan 8.250 nan 0.000 0.437 104 L N 1.346 122.282 121.223 -0.478 0.000 1.990 104 L HA -0.236 4.108 4.340 0.006 0.000 0.213 104 L C 2.240 178.933 176.870 -0.295 0.000 1.072 104 L CA 2.136 56.722 54.840 -0.423 0.000 0.755 104 L CB -0.725 41.030 42.059 -0.507 0.000 0.889 104 L HN 0.198 nan 8.230 nan 0.000 0.432 105 A N -0.912 121.766 122.820 -0.238 0.000 2.019 105 A HA -0.083 4.240 4.320 0.006 0.000 0.219 105 A C 2.253 179.764 177.584 -0.122 0.000 1.164 105 A CA 1.478 53.428 52.037 -0.144 0.000 0.644 105 A CB -1.440 17.507 19.000 -0.087 0.000 0.805 105 A HN 0.579 nan 8.150 nan 0.000 0.449 106 G N -0.051 108.655 108.800 -0.157 0.000 2.511 106 G HA2 -0.088 3.875 3.960 0.006 0.000 0.217 106 G HA3 -0.088 3.875 3.960 0.006 0.000 0.217 106 G C 1.657 176.423 174.900 -0.223 0.000 1.133 106 G CA 0.819 45.832 45.100 -0.145 0.000 0.792 106 G HN 0.752 nan 8.290 nan 0.000 0.539 107 R N -1.731 118.561 120.500 -0.347 0.000 2.167 107 R HA 0.231 4.575 4.340 0.006 0.000 0.201 107 R C 0.394 176.323 176.300 -0.619 0.000 1.024 107 R CA -0.308 55.440 56.100 -0.586 0.000 1.053 107 R CB 0.027 29.811 30.300 -0.860 0.000 0.987 107 R HN 0.353 nan 8.270 nan 0.000 0.493 108 W N 1.641 122.887 121.300 -0.091 0.000 2.647 108 W HA 0.458 5.112 4.660 -0.011 0.000 0.353 108 W C -2.372 174.149 176.519 0.003 0.000 1.080 108 W CA -3.118 54.221 57.345 -0.009 0.000 1.208 108 W CB 0.888 30.433 29.460 0.143 0.000 1.396 108 W HN -0.213 nan 8.180 nan 0.000 0.573 109 P HA 0.066 nan 4.420 nan 0.000 0.252 109 P C -0.469 176.983 177.300 0.254 0.000 1.727 109 P CA 0.083 63.300 63.100 0.195 0.000 1.134 109 P CB -0.147 31.649 31.700 0.160 0.000 1.876 110 V N 4.637 124.657 119.914 0.177 0.000 2.488 110 V HA 0.082 4.206 4.120 0.006 0.000 0.277 110 V C 1.317 177.477 176.094 0.110 0.000 1.046 110 V CA 0.369 62.766 62.300 0.161 0.000 0.986 110 V CB 1.278 33.059 31.823 -0.070 0.000 0.989 110 V HN 0.353 nan 8.190 nan 0.000 0.475 111 K N 2.460 122.955 120.400 0.158 0.000 2.273 111 K HA 0.218 4.541 4.320 0.006 0.000 0.206 111 K C 0.737 177.374 176.600 0.062 0.000 1.072 111 K CA 0.842 57.179 56.287 0.083 0.000 0.953 111 K CB 0.492 33.042 32.500 0.083 0.000 1.043 111 K HN 0.806 nan 8.250 nan 0.000 0.477 112 T N -1.038 113.580 114.554 0.108 0.000 2.909 112 T HA 0.658 5.011 4.350 0.006 0.000 0.299 112 T C -0.574 174.211 174.700 0.140 0.000 1.073 112 T CA -0.834 61.306 62.100 0.066 0.000 0.999 112 T CB 2.219 71.110 68.868 0.037 0.000 1.098 112 T HN -0.197 nan 8.240 nan 0.000 0.477 113 V N 2.796 122.763 119.914 0.089 0.000 2.638 113 V HA 0.503 4.626 4.120 0.006 0.000 0.306 113 V C -0.523 175.738 176.094 0.279 0.000 1.052 113 V CA -0.844 61.581 62.300 0.209 0.000 0.885 113 V CB 1.626 33.534 31.823 0.142 0.000 0.999 113 V HN 1.065 nan 8.190 nan 0.000 0.424 114 H N 2.336 121.537 119.070 0.218 0.000 2.533 114 H HA 0.710 5.269 4.556 0.006 0.000 0.343 114 H C -1.065 174.360 175.328 0.162 0.000 1.160 114 H CA -0.035 56.113 56.048 0.167 0.000 1.218 114 H CB 2.288 32.097 29.762 0.079 0.000 1.566 114 H HN 0.714 nan 8.280 nan 0.000 0.522 115 T N 2.266 116.549 114.554 -0.451 0.000 2.916 115 T HA 0.125 4.479 4.350 0.006 0.000 0.305 115 T C -0.057 174.374 174.700 -0.448 0.000 1.119 115 T CA -0.698 61.177 62.100 -0.375 0.000 1.008 115 T CB 1.174 69.615 68.868 -0.711 0.000 1.129 115 T HN 0.603 nan 8.240 nan 0.000 0.480 116 D N 2.168 122.455 120.400 -0.188 0.000 2.355 116 D HA 0.108 4.751 4.640 0.006 0.000 0.218 116 D C 0.155 176.382 176.300 -0.121 0.000 1.004 116 D CA 0.579 54.525 54.000 -0.089 0.000 0.880 116 D CB 0.221 41.018 40.800 -0.005 0.000 0.911 116 D HN 0.413 nan 8.370 nan 0.000 0.528 117 N N -0.519 118.062 118.700 -0.199 0.000 2.576 117 N HA 0.196 4.939 4.740 0.006 0.000 0.269 117 N C 1.057 176.427 175.510 -0.234 0.000 1.058 117 N CA -0.369 52.583 53.050 -0.164 0.000 0.860 117 N CB 1.329 39.739 38.487 -0.129 0.000 1.249 117 N HN -0.107 nan 8.380 nan 0.000 0.525 118 G N 1.258 109.964 108.800 -0.156 0.000 2.507 118 G HA2 -0.319 3.645 3.960 0.006 0.000 0.221 118 G HA3 -0.319 3.645 3.960 0.006 0.000 0.221 118 G C 1.376 176.222 174.900 -0.090 0.000 1.119 118 G CA 1.470 46.500 45.100 -0.116 0.000 0.751 118 G HN 0.662 nan 8.290 nan 0.000 0.574 119 S N 1.217 116.874 115.700 -0.071 0.000 2.419 119 S HA -0.176 4.297 4.470 0.006 0.000 0.235 119 S C 2.068 176.644 174.600 -0.040 0.000 1.019 119 S CA 1.426 59.608 58.200 -0.030 0.000 0.982 119 S CB -0.425 62.762 63.200 -0.022 0.000 0.789 119 S HN 0.374 nan 8.310 nan 0.000 0.490 120 N N 1.219 119.823 118.700 -0.161 0.000 2.272 120 N HA -0.025 4.719 4.740 0.006 0.000 0.185 120 N C 0.472 176.012 175.510 0.050 0.000 1.014 120 N CA 1.135 54.077 53.050 -0.180 0.000 0.870 120 N CB -0.444 37.761 38.487 -0.471 0.000 0.975 120 N HN 0.513 nan 8.380 nan 0.000 0.433 121 F N -0.204 119.754 119.950 0.013 0.000 2.653 121 F HA 0.204 4.734 4.527 0.006 0.000 0.304 121 F C 1.969 177.793 175.800 0.040 0.000 1.092 121 F CA -0.116 57.899 58.000 0.026 0.000 1.279 121 F CB -0.862 38.146 39.000 0.013 0.000 1.044 121 F HN -0.036 nan 8.300 nan 0.000 0.564 122 T N -3.388 111.281 114.554 0.193 0.000 3.067 122 T HA -0.013 4.341 4.350 0.006 0.000 0.261 122 T C 1.207 175.971 174.700 0.107 0.000 1.110 122 T CA 0.469 62.648 62.100 0.132 0.000 1.113 122 T CB -0.392 68.529 68.868 0.088 0.000 0.917 122 T HN 0.110 nan 8.240 nan 0.000 0.499 123 S N 2.300 118.068 115.700 0.114 0.000 2.552 123 S HA 0.077 4.551 4.470 0.006 0.000 0.289 123 S C 1.714 176.363 174.600 0.082 0.000 1.304 123 S CA 0.255 58.508 58.200 0.089 0.000 1.063 123 S CB 0.741 63.999 63.200 0.097 0.000 0.848 123 S HN 0.598 nan 8.310 nan 0.000 0.499 124 T N 2.183 116.771 114.554 0.057 0.000 2.788 124 T HA -0.117 4.237 4.350 0.006 0.000 0.268 124 T C 1.762 176.493 174.700 0.052 0.000 1.044 124 T CA 1.763 63.890 62.100 0.044 0.000 1.139 124 T CB -1.252 67.629 68.868 0.022 0.000 0.867 124 T HN 0.689 nan 8.240 nan 0.000 0.454 125 T N 1.776 116.364 114.554 0.056 0.000 2.746 125 T HA -0.022 4.331 4.350 0.006 0.000 0.267 125 T C 2.128 176.879 174.700 0.085 0.000 1.039 125 T CA 1.123 63.260 62.100 0.063 0.000 1.142 125 T CB -0.589 68.314 68.868 0.059 0.000 0.866 125 T HN 0.254 nan 8.240 nan 0.000 0.444 126 V N 1.580 121.552 119.914 0.096 0.000 2.307 126 V HA -0.175 3.949 4.120 0.006 0.000 0.245 126 V C 2.460 178.601 176.094 0.078 0.000 1.045 126 V CA 1.585 63.944 62.300 0.098 0.000 1.024 126 V CB -0.464 31.446 31.823 0.146 0.000 0.651 126 V HN 0.479 nan 8.190 nan 0.000 0.449 127 K N 0.333 120.786 120.400 0.088 0.000 2.103 127 K HA -0.153 4.171 4.320 0.006 0.000 0.207 127 K C 2.271 178.965 176.600 0.157 0.000 1.048 127 K CA 1.510 57.856 56.287 0.098 0.000 0.930 127 K CB -0.420 32.130 32.500 0.083 0.000 0.716 127 K HN 0.485 nan 8.250 nan 0.000 0.444 128 A N 1.577 124.482 122.820 0.141 0.000 1.898 128 A HA -0.083 4.241 4.320 0.006 0.000 0.216 128 A C 2.392 180.181 177.584 0.341 0.000 1.181 128 A CA 1.735 53.896 52.037 0.206 0.000 0.620 128 A CB -0.625 18.441 19.000 0.109 0.000 0.819 128 A HN 0.325 nan 8.150 nan 0.000 0.442 129 A N -0.920 122.032 122.820 0.219 0.000 1.873 129 A HA -0.160 4.163 4.320 0.006 0.000 0.215 129 A C 2.314 180.034 177.584 0.226 0.000 1.186 129 A CA 1.654 53.816 52.037 0.209 0.000 0.616 129 A CB -1.305 17.765 19.000 0.116 0.000 0.823 129 A HN 0.587 nan 8.150 nan 0.000 0.442 130 C N -2.585 116.801 119.300 0.144 0.000 2.429 130 C HA -0.141 4.323 4.460 0.006 0.000 0.277 130 C C 2.369 177.440 174.990 0.135 0.000 1.262 130 C CA 0.666 59.729 59.018 0.074 0.000 1.733 130 C CB -1.620 26.111 27.740 -0.015 0.000 2.010 130 C HN 0.876 nan 8.230 nan 0.000 0.483 131 W N 0.034 121.368 121.300 0.057 0.000 2.354 131 W HA -0.197 4.468 4.660 0.008 0.000 0.315 131 W C 2.469 179.036 176.519 0.079 0.000 1.206 131 W CA 1.677 59.057 57.345 0.059 0.000 1.290 131 W CB -0.793 28.711 29.460 0.075 0.000 1.152 131 W HN 0.497 nan 8.180 nan 0.000 0.489 132 W N 1.067 122.345 121.300 -0.037 0.000 2.358 132 W HA -0.155 4.508 4.660 0.005 0.000 0.303 132 W C 2.281 178.604 176.519 -0.327 0.000 1.208 132 W CA 3.305 60.437 57.345 -0.355 0.000 1.274 132 W CB -0.624 28.856 29.460 0.034 0.000 1.138 132 W HN -0.019 nan 8.180 nan 0.000 0.515 133 A N -0.318 122.512 122.820 0.017 0.000 2.208 133 A HA 0.352 4.676 4.320 0.006 0.000 0.209 133 A C 1.600 179.053 177.584 -0.219 0.000 1.161 133 A CA 0.949 52.925 52.037 -0.103 0.000 0.782 133 A CB -1.061 17.989 19.000 0.084 0.000 0.816 133 A HN 0.852 nan 8.150 nan 0.000 0.477 134 G N -0.496 108.156 108.800 -0.246 0.000 2.225 134 G HA2 -0.210 3.754 3.960 0.006 0.000 0.264 134 G HA3 -0.210 3.754 3.960 0.006 0.000 0.264 134 G C -0.067 174.768 174.900 -0.108 0.000 1.060 134 G CA 0.421 45.397 45.100 -0.207 0.000 0.833 134 G HN 0.484 nan 8.290 nan 0.000 0.498 135 I N -0.763 119.761 120.570 -0.078 0.000 2.607 135 I HA 0.637 4.810 4.170 0.006 0.000 0.305 135 I C 0.459 176.540 176.117 -0.059 0.000 0.995 135 I CA -0.802 60.460 61.300 -0.064 0.000 1.148 135 I CB 1.877 39.826 38.000 -0.084 0.000 1.323 135 I HN -0.040 nan 8.210 nan 0.000 0.461 136 K N 2.874 123.234 120.400 -0.066 0.000 2.482 136 K HA 0.365 4.689 4.320 0.006 0.000 0.257 136 K C -1.182 175.323 176.600 -0.159 0.000 0.969 136 K CA -0.905 55.339 56.287 -0.072 0.000 0.842 136 K CB 2.512 35.006 32.500 -0.010 0.000 1.359 136 K HN 0.511 nan 8.250 nan 0.000 0.441 137 Q N 1.501 121.149 119.800 -0.254 0.000 2.340 137 Q HA 0.029 4.373 4.340 0.006 0.000 0.249 137 Q C -0.666 174.993 176.000 -0.569 0.000 0.957 137 Q CA -0.049 55.523 55.803 -0.386 0.000 0.882 137 Q CB 0.884 29.369 28.738 -0.421 0.000 1.235 137 Q HN 0.275 nan 8.270 nan 0.000 0.439 138 E N 3.200 123.218 120.200 -0.303 0.000 2.167 138 E HA 0.165 4.519 4.350 0.006 0.000 0.284 138 E C -1.328 175.171 176.600 -0.168 0.000 1.016 138 E CA -0.201 56.110 56.400 -0.148 0.000 0.817 138 E CB 0.359 30.125 29.700 0.110 0.000 1.080 138 E HN 0.384 nan 8.360 nan 0.000 0.397 139 F N 1.911 121.970 119.950 0.182 0.000 2.391 139 F HA 0.424 4.956 4.527 0.007 0.000 0.359 139 F C 1.338 177.233 175.800 0.158 0.000 1.122 139 F CA -0.038 58.062 58.000 0.167 0.000 1.120 139 F CB 0.983 40.046 39.000 0.105 0.000 1.142 139 F HN 0.602 nan 8.300 nan 0.000 0.483 150 V N 2.003 121.907 119.914 -0.016 0.000 2.231 150 V HA -0.274 3.850 4.120 0.006 0.000 0.250 150 V C 2.730 178.821 176.094 -0.005 0.000 1.058 150 V CA 2.505 64.800 62.300 -0.008 0.000 1.022 150 V CB -0.613 31.198 31.823 -0.021 0.000 0.640 150 V HN 0.475 nan 8.190 nan 0.000 0.445 151 I N -0.271 120.288 120.570 -0.019 0.000 2.264 151 I HA -0.267 3.906 4.170 0.006 0.000 0.248 151 I C 2.486 178.599 176.117 -0.006 0.000 1.111 151 I CA 1.713 63.005 61.300 -0.013 0.000 1.382 151 I CB -0.490 37.500 38.000 -0.017 0.000 1.060 151 I HN 0.448 nan 8.210 nan 0.000 0.418 152 E N 0.342 120.538 120.200 -0.005 0.000 2.150 152 E HA -0.144 4.209 4.350 0.006 0.000 0.193 152 E C 2.290 178.890 176.600 -0.000 0.000 0.985 152 E CA 1.386 57.785 56.400 -0.002 0.000 0.814 152 E CB -0.071 29.629 29.700 -0.001 0.000 0.752 152 E HN 0.387 nan 8.360 nan 0.000 0.466 153 S N 0.805 116.508 115.700 0.005 0.000 2.335 153 S HA -0.140 4.334 4.470 0.006 0.000 0.217 153 S C 1.954 176.561 174.600 0.011 0.000 1.032 153 S CA 1.007 59.215 58.200 0.014 0.000 0.985 153 S CB -0.161 63.055 63.200 0.026 0.000 0.896 153 S HN 0.092 nan 8.310 nan 0.000 0.445 154 M N 2.399 122.002 119.600 0.006 0.000 2.103 154 M HA -0.208 4.276 4.480 0.006 0.000 0.255 154 M C 1.986 178.240 176.300 -0.078 0.000 1.074 154 M CA 1.426 56.696 55.300 -0.049 0.000 1.090 154 M CB -0.820 31.726 32.600 -0.091 0.000 1.325 154 M HN 0.321 nan 8.290 nan 0.000 0.403 155 N N -0.254 118.416 118.700 -0.051 0.000 2.069 155 N HA -0.198 4.546 4.740 0.006 0.000 0.191 155 N C 1.760 177.251 175.510 -0.033 0.000 1.031 155 N CA 1.290 54.311 53.050 -0.049 0.000 0.852 155 N CB 0.024 38.489 38.487 -0.036 0.000 1.018 155 N HN 0.220 nan 8.380 nan 0.000 0.423 156 K N 1.428 121.819 120.400 -0.015 0.000 2.103 156 K HA -0.076 4.247 4.320 0.006 0.000 0.204 156 K C 1.825 178.428 176.600 0.005 0.000 1.052 156 K CA 0.636 56.921 56.287 -0.003 0.000 0.945 156 K CB -0.331 32.171 32.500 0.004 0.000 0.722 156 K HN 0.387 nan 8.250 nan 0.000 0.443 157 E N 0.447 120.654 120.200 0.011 0.000 2.153 157 E HA -0.183 4.170 4.350 0.006 0.000 0.194 157 E C 1.982 178.599 176.600 0.029 0.000 0.988 157 E CA 0.610 57.031 56.400 0.036 0.000 0.811 157 E CB 0.038 29.784 29.700 0.076 0.000 0.746 157 E HN 0.032 nan 8.360 nan 0.000 0.466 158 L N 1.547 122.762 121.223 -0.013 0.000 2.017 158 L HA -0.178 4.165 4.340 0.006 0.000 0.208 158 L C 2.118 178.988 176.870 0.001 0.000 1.073 158 L CA 1.861 56.686 54.840 -0.025 0.000 0.745 158 L CB -0.261 41.754 42.059 -0.074 0.000 0.894 158 L HN -0.038 nan 8.230 nan 0.000 0.432 159 K N -0.710 119.688 120.400 -0.003 0.000 2.097 159 K HA -0.235 4.088 4.320 0.006 0.000 0.206 159 K C 2.203 178.813 176.600 0.016 0.000 1.049 159 K CA 1.512 57.803 56.287 0.006 0.000 0.933 159 K CB -0.163 32.339 32.500 0.003 0.000 0.717 159 K HN 0.288 nan 8.250 nan 0.000 0.442 160 K N 1.285 121.697 120.400 0.020 0.000 2.002 160 K HA -0.135 4.189 4.320 0.006 0.000 0.209 160 K C 2.023 178.642 176.600 0.032 0.000 1.048 160 K CA 1.337 57.639 56.287 0.025 0.000 0.930 160 K CB -0.079 32.438 32.500 0.029 0.000 0.714 160 K HN 0.057 nan 8.250 nan 0.000 0.438 161 I N 1.079 121.674 120.570 0.041 0.000 2.226 161 I HA -0.284 3.890 4.170 0.006 0.000 0.245 161 I C 2.291 178.434 176.117 0.043 0.000 1.100 161 I CA 1.084 62.415 61.300 0.051 0.000 1.374 161 I CB -0.250 37.796 38.000 0.075 0.000 1.057 161 I HN 0.183 nan 8.210 nan 0.000 0.413 162 I N 0.921 121.513 120.570 0.035 0.000 2.179 162 I HA -0.220 3.954 4.170 0.006 0.000 0.242 162 I C 2.720 178.853 176.117 0.026 0.000 1.088 162 I CA 1.689 63.008 61.300 0.031 0.000 1.357 162 I CB -0.955 37.060 38.000 0.024 0.000 1.051 162 I HN 0.277 nan 8.210 nan 0.000 0.409 163 G N 0.958 109.772 108.800 0.023 0.000 2.442 163 G HA2 -0.271 3.693 3.960 0.006 0.000 0.219 163 G HA3 -0.271 3.693 3.960 0.006 0.000 0.219 163 G C 1.487 176.398 174.900 0.019 0.000 1.141 163 G CA 0.808 45.919 45.100 0.020 0.000 0.763 163 G HN 0.622 nan 8.290 nan 0.000 0.554 164 Q N -0.530 119.284 119.800 0.022 0.000 2.435 164 Q HA 0.244 4.587 4.340 0.006 0.000 0.207 164 Q C 1.729 177.740 176.000 0.019 0.000 0.956 164 Q CA 0.797 56.612 55.803 0.020 0.000 0.917 164 Q CB 0.109 28.861 28.738 0.024 0.000 0.997 164 Q HN 0.318 nan 8.270 nan 0.000 0.497 165 V N -0.068 119.858 119.914 0.020 0.000 3.556 165 V HA 0.093 4.217 4.120 0.006 0.000 0.287 165 V C 1.917 178.018 176.094 0.010 0.000 1.422 165 V CA 0.141 62.450 62.300 0.015 0.000 1.038 165 V CB 0.429 32.265 31.823 0.022 0.000 0.850 165 V HN 0.185 nan 8.190 nan 0.000 0.437 166 R N 1.638 122.146 120.500 0.013 0.000 2.115 166 R HA -0.215 4.129 4.340 0.006 0.000 0.239 166 R C 1.607 177.909 176.300 0.003 0.000 1.133 166 R CA 2.858 58.965 56.100 0.012 0.000 0.935 166 R CB -0.904 29.405 30.300 0.015 0.000 0.853 166 R HN 0.511 nan 8.270 nan 0.000 0.433 167 D N -0.165 120.235 120.400 0.001 0.000 2.221 167 D HA -0.165 4.479 4.640 0.006 0.000 0.204 167 D C 1.500 177.792 176.300 -0.013 0.000 0.982 167 D CA 1.086 55.082 54.000 -0.006 0.000 0.857 167 D CB -0.182 40.616 40.800 -0.004 0.000 0.934 167 D HN 0.434 nan 8.370 nan 0.000 0.475 168 Q N -0.535 119.258 119.800 -0.012 0.000 2.515 168 Q HA 0.123 4.467 4.340 0.006 0.000 0.212 168 Q C -0.527 175.457 176.000 -0.027 0.000 0.970 168 Q CA 0.160 55.952 55.803 -0.018 0.000 0.941 168 Q CB 0.212 28.942 28.738 -0.014 0.000 0.998 168 Q HN 0.200 nan 8.270 nan 0.000 0.518 169 A N -0.463 122.340 122.820 -0.028 0.000 2.515 169 A HA 0.283 4.607 4.320 0.006 0.000 0.298 169 A C -0.048 177.495 177.584 -0.069 0.000 1.059 169 A CA -0.586 51.426 52.037 -0.043 0.000 0.698 169 A CB 1.512 20.501 19.000 -0.018 0.000 1.289 169 A HN 0.212 nan 8.150 nan 0.000 0.404 170 E N 1.096 121.209 120.200 -0.145 0.000 2.015 170 E HA -0.107 4.247 4.350 0.006 0.000 0.191 170 E C 0.236 176.703 176.600 -0.223 0.000 0.991 170 E CA 1.506 57.751 56.400 -0.258 0.000 0.802 170 E CB -0.111 29.301 29.700 -0.480 0.000 0.759 170 E HN 0.731 nan 8.360 nan 0.000 0.447 171 H N -0.037 119.038 119.070 0.008 0.000 2.472 171 H HA 0.098 4.657 4.556 0.006 0.000 0.335 171 H C 0.945 176.282 175.328 0.014 0.000 1.136 171 H CA -0.338 55.717 56.048 0.012 0.000 1.264 171 H CB 1.611 31.382 29.762 0.014 0.000 1.486 171 H HN 0.170 nan 8.280 nan 0.000 0.517 172 L N 2.499 123.811 121.223 0.149 0.000 2.046 172 L HA -0.152 4.192 4.340 0.006 0.000 0.208 172 L C 1.915 178.835 176.870 0.084 0.000 1.077 172 L CA 1.733 56.625 54.840 0.087 0.000 0.747 172 L CB -0.474 41.624 42.059 0.065 0.000 0.896 172 L HN 0.493 nan 8.230 nan 0.000 0.432 173 K N -0.974 119.483 120.400 0.094 0.000 2.015 173 K HA -0.219 4.105 4.320 0.006 0.000 0.216 173 K C 1.872 178.523 176.600 0.084 0.000 1.052 173 K CA 2.479 58.812 56.287 0.077 0.000 0.937 173 K CB -0.756 31.780 32.500 0.060 0.000 0.719 173 K HN 0.442 nan 8.250 nan 0.000 0.446 174 T N 0.997 115.615 114.554 0.106 0.000 2.684 174 T HA -0.211 4.143 4.350 0.006 0.000 0.267 174 T C 2.030 176.763 174.700 0.055 0.000 1.036 174 T CA 1.529 63.677 62.100 0.080 0.000 1.148 174 T CB -0.448 68.468 68.868 0.079 0.000 0.863 174 T HN 0.388 nan 8.240 nan 0.000 0.436 175 A N 1.040 123.891 122.820 0.052 0.000 1.908 175 A HA -0.085 4.239 4.320 0.006 0.000 0.218 175 A C 2.630 180.243 177.584 0.048 0.000 1.181 175 A CA 1.608 53.669 52.037 0.040 0.000 0.627 175 A CB -1.142 17.880 19.000 0.036 0.000 0.818 175 A HN 0.364 nan 8.150 nan 0.000 0.445 176 V N 0.048 119.994 119.914 0.053 0.000 2.295 176 V HA -0.264 3.860 4.120 0.006 0.000 0.246 176 V C 2.681 178.818 176.094 0.071 0.000 1.049 176 V CA 2.076 64.408 62.300 0.053 0.000 1.024 176 V CB -0.733 31.119 31.823 0.049 0.000 0.648 176 V HN 0.566 nan 8.190 nan 0.000 0.447 177 Q N -1.045 118.803 119.800 0.081 0.000 2.224 177 Q HA -0.037 4.306 4.340 0.006 0.000 0.203 177 Q C 2.118 178.193 176.000 0.126 0.000 0.970 177 Q CA 1.360 57.227 55.803 0.106 0.000 0.865 177 Q CB -0.345 28.452 28.738 0.100 0.000 0.922 177 Q HN 0.605 nan 8.270 nan 0.000 0.445 178 M N -0.213 119.436 119.600 0.081 0.000 2.132 178 M HA -0.087 4.396 4.480 0.006 0.000 0.263 178 M C 2.227 178.609 176.300 0.137 0.000 1.065 178 M CA 1.481 56.819 55.300 0.063 0.000 1.122 178 M CB -0.315 32.291 32.600 0.011 0.000 1.365 178 M HN 0.163 nan 8.290 nan 0.000 0.411 179 A N -0.199 122.687 122.820 0.111 0.000 1.902 179 A HA -0.098 4.226 4.320 0.006 0.000 0.217 179 A C 2.204 179.880 177.584 0.154 0.000 1.181 179 A CA 1.517 53.624 52.037 0.117 0.000 0.623 179 A CB -0.970 18.073 19.000 0.072 0.000 0.818 179 A HN 0.294 nan 8.150 nan 0.000 0.443 180 V N -1.176 118.821 119.914 0.138 0.000 2.343 180 V HA -0.237 3.887 4.120 0.006 0.000 0.247 180 V C 2.255 178.467 176.094 0.196 0.000 1.051 180 V CA 2.108 64.483 62.300 0.125 0.000 1.036 180 V CB -0.949 30.927 31.823 0.088 0.000 0.654 180 V HN 0.634 nan 8.190 nan 0.000 0.451 181 F N 0.678 120.673 119.950 0.075 0.000 2.075 181 F HA -0.198 4.336 4.527 0.012 0.000 0.297 181 F C 2.144 177.993 175.800 0.082 0.000 1.113 181 F CA 1.784 59.833 58.000 0.081 0.000 1.218 181 F CB -0.312 38.729 39.000 0.068 0.000 0.984 181 F HN 0.045 nan 8.300 nan 0.000 0.472 182 I N -0.341 120.490 120.570 0.435 0.000 2.118 182 I HA -0.388 3.786 4.170 0.006 0.000 0.241 182 I C 2.523 178.723 176.117 0.139 0.000 1.070 182 I CA 2.066 63.534 61.300 0.279 0.000 1.327 182 I CB -0.844 37.285 38.000 0.215 0.000 1.034 182 I HN 0.277 nan 8.210 nan 0.000 0.405 183 H N 1.417 120.524 119.070 0.062 0.000 2.290 183 H HA -0.176 4.383 4.556 0.006 0.000 0.298 183 H C 2.053 177.377 175.328 -0.006 0.000 1.087 183 H CA 2.223 58.283 56.048 0.021 0.000 1.291 183 H CB -0.011 29.756 29.762 0.009 0.000 1.369 183 H HN 0.208 nan 8.280 nan 0.000 0.492 184 N N 0.124 118.857 118.700 0.055 0.000 2.244 184 N HA -0.099 4.645 4.740 0.006 0.000 0.183 184 N C 1.321 176.778 175.510 -0.088 0.000 1.016 184 N CA 0.965 54.014 53.050 -0.002 0.000 0.866 184 N CB 0.016 38.534 38.487 0.051 0.000 0.980 184 N HN 0.372 nan 8.380 nan 0.000 0.430 185 K N 0.800 121.106 120.400 -0.157 0.000 2.361 185 K HA 0.051 4.374 4.320 0.006 0.000 0.196 185 K C 0.502 177.048 176.600 -0.090 0.000 1.039 185 K CA -0.015 56.170 56.287 -0.169 0.000 1.001 185 K CB 0.214 32.527 32.500 -0.313 0.000 0.795 185 K HN 0.167 nan 8.250 nan 0.000 0.495 186 K N 2.701 123.047 120.400 -0.091 0.000 2.419 186 K HA -0.026 4.297 4.320 0.006 0.000 0.282 186 K C -0.003 176.552 176.600 -0.075 0.000 1.056 186 K CA 0.007 56.251 56.287 -0.073 0.000 1.035 186 K CB 0.371 32.816 32.500 -0.093 0.000 0.921 186 K HN -0.055 nan 8.250 nan 0.000 0.472 187 R N 4.273 124.745 120.500 -0.047 0.000 2.389 187 R HA 0.096 4.440 4.340 0.006 0.000 0.295 187 R C -0.674 175.600 176.300 -0.043 0.000 1.075 187 R CA -0.049 56.026 56.100 -0.042 0.000 1.005 187 R CB 0.597 30.869 30.300 -0.047 0.000 0.987 187 R HN 0.482 nan 8.270 nan 0.000 0.452 188 K N 2.502 122.883 120.400 -0.033 0.000 2.318 188 K HA 0.356 4.680 4.320 0.006 0.000 0.249 188 K C 0.049 176.637 176.600 -0.020 0.000 0.942 188 K CA -0.291 55.980 56.287 -0.026 0.000 0.808 188 K CB 2.080 34.566 32.500 -0.023 0.000 1.189 188 K HN 0.887 nan 8.250 nan 0.000 0.428 189 G N 1.293 110.080 108.800 -0.023 0.000 2.144 189 G HA2 -0.213 3.750 3.960 0.006 0.000 0.218 189 G HA3 -0.213 3.750 3.960 0.006 0.000 0.218 189 G C 0.699 175.571 174.900 -0.047 0.000 0.988 189 G CA 0.469 45.555 45.100 -0.025 0.000 0.659 189 G HN 1.137 nan 8.290 nan 0.000 0.522 190 G N 0.333 109.103 108.800 -0.050 0.000 2.698 190 G HA2 -0.329 3.635 3.960 0.006 0.000 0.337 190 G HA3 -0.329 3.635 3.960 0.006 0.000 0.337 190 G C 0.674 175.527 174.900 -0.078 0.000 1.286 190 G CA 0.641 45.708 45.100 -0.055 0.000 1.000 190 G HN 1.455 nan 8.290 nan 0.000 0.547 191 I N 2.749 123.280 120.570 -0.065 0.000 2.581 191 I HA 0.332 4.505 4.170 0.006 0.000 0.285 191 I C 1.662 177.720 176.117 -0.099 0.000 1.129 191 I CA 1.521 62.776 61.300 -0.075 0.000 1.397 191 I CB 0.076 38.045 38.000 -0.051 0.000 1.399 191 I HN 1.639 nan 8.210 nan 0.000 0.537 192 G N 4.180 112.886 108.800 -0.155 0.000 2.176 192 G HA2 -0.198 3.766 3.960 0.006 0.000 0.253 192 G HA3 -0.198 3.766 3.960 0.006 0.000 0.253 192 G C 0.616 175.295 174.900 -0.369 0.000 0.979 192 G CA -0.138 44.834 45.100 -0.214 0.000 0.641 192 G HN 0.948 nan 8.290 nan 0.000 0.530 193 G N -0.995 107.627 108.800 -0.296 0.000 2.683 193 G HA2 0.531 4.495 3.960 0.006 0.000 0.260 193 G HA3 0.531 4.495 3.960 0.006 0.000 0.260 193 G C -0.448 174.135 174.900 -0.528 0.000 1.238 193 G CA -0.010 44.932 45.100 -0.264 0.000 0.934 193 G HN 0.537 nan 8.290 nan 0.000 0.534 194 Y N -1.632 118.649 120.300 -0.031 0.000 2.597 194 Y HA 0.474 5.023 4.550 -0.001 0.000 0.340 194 Y C 0.528 176.400 175.900 -0.046 0.000 1.097 194 Y CA -0.758 57.321 58.100 -0.035 0.000 1.037 194 Y CB 1.967 40.407 38.460 -0.034 0.000 1.305 194 Y HN 0.760 nan 8.280 nan 0.000 0.463 195 S N 0.097 115.875 115.700 0.130 0.000 2.672 195 S HA 0.653 5.127 4.470 0.006 0.000 0.276 195 S C 0.979 175.599 174.600 0.033 0.000 1.207 195 S CA -0.197 58.020 58.200 0.030 0.000 1.002 195 S CB 1.587 64.784 63.200 -0.004 0.000 0.998 195 S HN 0.926 nan 8.310 nan 0.000 0.542 196 A N 1.617 124.431 122.820 -0.011 0.000 1.940 196 A HA 0.111 4.435 4.320 0.006 0.000 0.219 196 A C 2.140 179.768 177.584 0.073 0.000 1.176 196 A CA 1.765 53.821 52.037 0.032 0.000 0.631 196 A CB -1.783 17.247 19.000 0.049 0.000 0.814 196 A HN 1.160 nan 8.150 nan 0.000 0.446 197 G N -0.558 108.303 108.800 0.101 0.000 2.422 197 G HA2 -0.192 3.771 3.960 0.006 0.000 0.218 197 G HA3 -0.192 3.771 3.960 0.006 0.000 0.218 197 G C 1.433 176.339 174.900 0.010 0.000 1.146 197 G CA 0.995 46.166 45.100 0.117 0.000 0.769 197 G HN 0.675 nan 8.290 nan 0.000 0.547 198 E N -0.287 119.924 120.200 0.018 0.000 2.072 198 E HA -0.004 4.349 4.350 0.006 0.000 0.190 198 E C 2.758 179.301 176.600 -0.096 0.000 0.982 198 E CA 0.045 56.448 56.400 0.005 0.000 0.803 198 E CB -0.042 29.729 29.700 0.118 0.000 0.755 198 E HN 0.048 nan 8.360 nan 0.000 0.453 199 R N 1.030 121.469 120.500 -0.100 0.000 2.083 199 R HA -0.113 4.231 4.340 0.006 0.000 0.237 199 R C 2.321 178.503 176.300 -0.197 0.000 1.137 199 R CA 0.968 56.967 56.100 -0.168 0.000 0.951 199 R CB -0.754 29.489 30.300 -0.094 0.000 0.851 199 R HN 0.291 nan 8.270 nan 0.000 0.434 200 I N 0.406 120.824 120.570 -0.254 0.000 2.179 200 I HA -0.254 3.919 4.170 0.006 0.000 0.242 200 I C 1.909 177.789 176.117 -0.395 0.000 1.088 200 I CA 1.170 62.175 61.300 -0.492 0.000 1.357 200 I CB -0.017 37.407 38.000 -0.959 0.000 1.051 200 I HN -0.100 nan 8.210 nan 0.000 0.409 201 V N 1.187 120.950 119.914 -0.251 0.000 2.332 201 V HA -0.331 3.793 4.120 0.006 0.000 0.248 201 V C 2.193 178.227 176.094 -0.101 0.000 1.055 201 V CA 2.410 64.649 62.300 -0.101 0.000 1.038 201 V CB -0.852 30.954 31.823 -0.027 0.000 0.651 201 V HN 0.578 nan 8.190 nan 0.000 0.450 202 D N 0.088 120.404 120.400 -0.140 0.000 2.084 202 D HA -0.160 4.484 4.640 0.006 0.000 0.194 202 D C 1.986 178.212 176.300 -0.123 0.000 0.990 202 D CA 1.602 55.515 54.000 -0.144 0.000 0.826 202 D CB -0.188 40.471 40.800 -0.234 0.000 0.971 202 D HN 0.418 nan 8.370 nan 0.000 0.453 203 I N 0.369 120.857 120.570 -0.138 0.000 2.163 203 I HA -0.239 3.935 4.170 0.006 0.000 0.243 203 I C 2.087 178.163 176.117 -0.069 0.000 1.085 203 I CA 0.518 61.761 61.300 -0.096 0.000 1.347 203 I CB -0.233 37.726 38.000 -0.067 0.000 1.044 203 I HN 0.180 nan 8.210 nan 0.000 0.408 204 I N 1.052 121.568 120.570 -0.090 0.000 2.202 204 I HA -0.221 3.953 4.170 0.006 0.000 0.242 204 I C 2.871 178.982 176.117 -0.009 0.000 1.091 204 I CA 1.649 62.929 61.300 -0.033 0.000 1.368 204 I CB -1.658 36.342 38.000 -0.001 0.000 1.058 204 I HN 0.166 nan 8.210 nan 0.000 0.410 205 A N 0.386 123.193 122.820 -0.021 0.000 1.933 205 A HA -0.183 4.141 4.320 0.006 0.000 0.218 205 A C 2.411 179.982 177.584 -0.020 0.000 1.175 205 A CA 2.289 54.317 52.037 -0.015 0.000 0.628 205 A CB -1.055 17.932 19.000 -0.021 0.000 0.814 205 A HN 0.419 nan 8.150 nan 0.000 0.444 206 T N -0.210 114.324 114.554 -0.033 0.000 2.867 206 T HA -0.103 4.251 4.350 0.006 0.000 0.268 206 T C 1.313 176.001 174.700 -0.020 0.000 1.057 206 T CA 1.229 63.311 62.100 -0.031 0.000 1.136 206 T CB -0.295 68.547 68.868 -0.044 0.000 0.874 206 T HN 0.527 nan 8.240 nan 0.000 0.466 207 D N 1.586 121.977 120.400 -0.015 0.000 2.494 207 D HA 0.260 4.903 4.640 0.006 0.000 0.249 207 D C 1.009 177.308 176.300 -0.001 0.000 1.223 207 D CA 0.326 54.322 54.000 -0.005 0.000 0.865 207 D CB -1.059 39.744 40.800 0.004 0.000 0.974 207 D HN 0.402 nan 8.370 nan 0.000 0.491 208 I N 0.000 120.567 120.570 -0.005 0.000 2.984 208 I HA 0.000 4.174 4.170 0.006 0.000 0.288 208 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 208 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494