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 2nck_1_R DATA FIRST_RESID 2 DATA SEQUENCE AIERTLSIIK PDGLEKGVIG KIISRFEEKG LKPVAIRLQH LSQAQAEGFY DATA SEQUENCE AVHKARPFFK DLVQFMISGP VVLMVLEGEN AVLANRDIMG ATNPAQAAEG DATA SEQUENCE TIRKDFATSI DKNTVHGSDS LENAKIEIAY FFRETEIHSY PYQK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 I N 2.712 123.269 120.570 -0.021 0.000 2.517 3 I HA 0.198 4.368 4.170 -0.000 0.000 0.285 3 I C 0.592 176.688 176.117 -0.034 0.000 1.106 3 I CA 0.955 62.236 61.300 -0.032 0.000 1.402 3 I CB 0.015 37.989 38.000 -0.044 0.000 1.399 3 I HN 0.752 nan 8.210 nan 0.000 0.535 4 E N 6.579 126.758 120.200 -0.036 0.000 2.339 4 E HA 0.631 4.981 4.350 -0.000 0.000 0.262 4 E C -0.731 175.839 176.600 -0.050 0.000 0.934 4 E CA -1.046 55.333 56.400 -0.035 0.000 0.802 4 E CB 2.297 31.984 29.700 -0.022 0.000 1.275 4 E HN 0.402 nan 8.360 nan 0.000 0.427 5 R N 0.322 120.794 120.500 -0.047 0.000 2.599 5 R HA 0.538 4.878 4.340 -0.000 0.000 0.295 5 R C -0.920 175.357 176.300 -0.039 0.000 0.963 5 R CA -0.508 55.554 56.100 -0.063 0.000 0.883 5 R CB 2.294 32.551 30.300 -0.072 0.000 1.171 5 R HN 0.391 nan 8.270 nan 0.000 0.450 6 T N 1.912 116.436 114.554 -0.051 0.000 2.896 6 T HA 0.448 4.798 4.350 -0.000 0.000 0.297 6 T C -1.553 173.142 174.700 -0.009 0.000 1.108 6 T CA -0.678 61.413 62.100 -0.016 0.000 1.004 6 T CB 1.371 70.222 68.868 -0.028 0.000 1.159 6 T HN 0.314 nan 8.240 nan 0.000 0.499 7 L N 3.153 124.427 121.223 0.084 0.000 2.312 7 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 7 L C -0.205 176.751 176.870 0.144 0.000 1.070 7 L CA 0.270 55.203 54.840 0.155 0.000 0.805 7 L CB 1.538 43.800 42.059 0.337 0.000 1.174 7 L HN 0.593 nan 8.230 nan 0.000 0.434 8 S N 5.340 121.093 115.700 0.089 0.000 2.538 8 S HA 0.767 5.237 4.470 -0.000 0.000 0.288 8 S C -0.947 173.730 174.600 0.128 0.000 1.108 8 S CA -0.645 57.598 58.200 0.071 0.000 0.971 8 S CB 0.770 63.865 63.200 -0.174 0.000 1.041 8 S HN 0.516 nan 8.310 nan 0.000 0.483 9 I N 4.587 125.273 120.570 0.193 0.000 2.499 9 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 9 I C -0.770 175.421 176.117 0.124 0.000 1.048 9 I CA -0.692 60.663 61.300 0.090 0.000 1.062 9 I CB 1.989 39.993 38.000 0.007 0.000 1.238 9 I HN 0.564 nan 8.210 nan 0.000 0.426 10 I N 6.332 126.940 120.570 0.064 0.000 2.301 10 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 10 I C 0.418 176.537 176.117 0.003 0.000 1.046 10 I CA -0.508 60.832 61.300 0.067 0.000 1.282 10 I CB 0.523 38.549 38.000 0.042 0.000 1.409 10 I HN 0.505 nan 8.210 nan 0.000 0.484 11 K N 7.164 127.589 120.400 0.041 0.000 2.230 11 K HA 0.118 4.438 4.320 -0.000 0.000 0.253 11 K C -1.535 175.003 176.600 -0.103 0.000 1.008 11 K CA -1.138 55.126 56.287 -0.039 0.000 0.910 11 K CB 0.201 32.773 32.500 0.120 0.000 0.994 11 K HN 0.228 nan 8.250 nan 0.000 0.495 12 P HA -0.274 nan 4.420 nan 0.000 0.216 12 P C 0.672 177.963 177.300 -0.016 0.000 1.154 12 P CA 1.634 64.594 63.100 -0.233 0.000 0.865 12 P CB 0.011 31.441 31.700 -0.451 0.000 0.789 13 D N -1.198 119.311 120.400 0.181 0.000 2.218 13 D HA -0.115 4.525 4.640 -0.000 0.000 0.204 13 D C 2.080 178.432 176.300 0.086 0.000 0.976 13 D CA 1.592 55.709 54.000 0.195 0.000 0.853 13 D CB -1.249 39.719 40.800 0.281 0.000 0.939 13 D HN 0.174 nan 8.370 nan 0.000 0.481 14 G N 0.732 109.565 108.800 0.056 0.000 2.408 14 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 14 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 14 G C 1.771 176.638 174.900 -0.055 0.000 1.150 14 G CA 0.523 45.613 45.100 -0.017 0.000 0.776 14 G HN 0.217 nan 8.290 nan 0.000 0.542 15 L N 0.476 121.672 121.223 -0.045 0.000 2.072 15 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 15 L C 2.685 179.532 176.870 -0.038 0.000 1.079 15 L CA 1.349 56.157 54.840 -0.054 0.000 0.752 15 L CB -0.594 41.425 42.059 -0.066 0.000 0.906 15 L HN 0.236 nan 8.230 nan 0.000 0.436 16 E N -0.115 120.074 120.200 -0.018 0.000 2.160 16 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 16 E C 1.839 178.438 176.600 -0.002 0.000 0.991 16 E CA 1.101 57.500 56.400 -0.002 0.000 0.810 16 E CB -0.103 29.612 29.700 0.024 0.000 0.742 16 E HN 0.427 nan 8.360 nan 0.000 0.466 17 K N -0.489 119.906 120.400 -0.008 0.000 2.459 17 K HA 0.058 4.378 4.320 -0.000 0.000 0.193 17 K C 0.847 177.421 176.600 -0.043 0.000 1.030 17 K CA 0.424 56.704 56.287 -0.012 0.000 1.026 17 K CB 0.517 33.016 32.500 -0.003 0.000 0.809 17 K HN 0.197 nan 8.250 nan 0.000 0.504 18 G N 1.754 110.520 108.800 -0.057 0.000 2.273 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.280 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.280 18 G C 0.343 175.176 174.900 -0.112 0.000 1.047 18 G CA 0.421 45.481 45.100 -0.066 0.000 0.869 18 G HN 0.295 nan 8.290 nan 0.000 0.502 19 V N -2.765 117.036 119.914 -0.188 0.000 3.006 19 V HA 0.510 4.630 4.120 -0.000 0.000 0.357 19 V C 1.923 177.842 176.094 -0.293 0.000 1.377 19 V CA 0.327 62.430 62.300 -0.329 0.000 1.198 19 V CB -0.477 30.922 31.823 -0.708 0.000 1.216 19 V HN 0.350 nan 8.190 nan 0.000 0.520 20 I N 1.983 122.457 120.570 -0.160 0.000 2.163 20 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 20 I C 2.705 178.775 176.117 -0.078 0.000 1.085 20 I CA 2.245 63.486 61.300 -0.097 0.000 1.347 20 I CB -0.677 37.292 38.000 -0.052 0.000 1.044 20 I HN 0.494 nan 8.210 nan 0.000 0.408 21 G N 0.737 109.494 108.800 -0.070 0.000 2.418 21 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 21 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 21 G C 1.747 176.616 174.900 -0.051 0.000 1.158 21 G CA 0.618 45.695 45.100 -0.039 0.000 0.771 21 G HN 0.316 nan 8.290 nan 0.000 0.545 22 K N -0.229 120.107 120.400 -0.106 0.000 2.097 22 K HA 0.056 4.376 4.320 -0.000 0.000 0.206 22 K C 2.430 178.971 176.600 -0.097 0.000 1.049 22 K CA 0.836 57.073 56.287 -0.084 0.000 0.933 22 K CB -0.198 32.229 32.500 -0.121 0.000 0.717 22 K HN 0.334 nan 8.250 nan 0.000 0.442 23 I N 0.853 121.306 120.570 -0.196 0.000 2.202 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 23 I C 2.177 178.181 176.117 -0.188 0.000 1.091 23 I CA 1.206 62.388 61.300 -0.198 0.000 1.368 23 I CB -0.204 37.703 38.000 -0.155 0.000 1.058 23 I HN 0.114 nan 8.210 nan 0.000 0.410 24 I N 0.044 120.619 120.570 0.008 0.000 2.208 24 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 24 I C 2.609 178.792 176.117 0.109 0.000 1.097 24 I CA 1.223 62.625 61.300 0.170 0.000 1.363 24 I CB -0.353 37.735 38.000 0.147 0.000 1.051 24 I HN 0.157 nan 8.210 nan 0.000 0.413 25 S N 0.352 116.069 115.700 0.028 0.000 2.383 25 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 25 S C 2.064 176.661 174.600 -0.005 0.000 1.030 25 S CA 1.013 59.229 58.200 0.026 0.000 1.002 25 S CB -0.194 63.014 63.200 0.014 0.000 0.829 25 S HN 0.321 nan 8.310 nan 0.000 0.467 26 R N 0.459 120.895 120.500 -0.106 0.000 2.105 26 R HA -0.035 4.305 4.340 -0.000 0.000 0.239 26 R C 1.817 178.046 176.300 -0.119 0.000 1.135 26 R CA 1.219 57.216 56.100 -0.172 0.000 0.967 26 R CB -0.994 29.106 30.300 -0.334 0.000 0.861 26 R HN 0.443 nan 8.270 nan 0.000 0.442 27 F N 1.048 121.040 119.950 0.070 0.000 2.128 27 F HA -0.013 4.514 4.527 0.000 0.000 0.295 27 F C 2.379 178.225 175.800 0.077 0.000 1.100 27 F CA 0.728 58.769 58.000 0.069 0.000 1.260 27 F CB -0.756 38.287 39.000 0.071 0.000 1.009 27 F HN 0.050 nan 8.300 nan 0.000 0.476 28 E N 0.405 120.766 120.200 0.268 0.000 2.085 28 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 28 E C 2.106 178.756 176.600 0.084 0.000 0.994 28 E CA 1.561 58.076 56.400 0.191 0.000 0.801 28 E CB -0.382 29.410 29.700 0.154 0.000 0.743 28 E HN 0.621 nan 8.360 nan 0.000 0.453 29 E N 0.687 120.920 120.200 0.055 0.000 2.204 29 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 29 E C 1.323 177.942 176.600 0.031 0.000 0.989 29 E CA 0.825 57.233 56.400 0.014 0.000 0.824 29 E CB 0.058 29.761 29.700 0.005 0.000 0.756 29 E HN -0.057 nan 8.360 nan 0.000 0.477 30 K N 0.100 120.545 120.400 0.075 0.000 2.417 30 K HA 0.138 4.458 4.320 -0.000 0.000 0.196 30 K C 0.964 177.624 176.600 0.101 0.000 1.023 30 K CA 0.555 56.892 56.287 0.084 0.000 1.122 30 K CB 0.714 33.276 32.500 0.104 0.000 0.850 30 K HN 0.382 nan 8.250 nan 0.000 0.521 31 G N 1.222 110.092 108.800 0.117 0.000 2.143 31 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 31 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 31 G C -0.076 174.929 174.900 0.175 0.000 0.981 31 G CA -0.186 45.007 45.100 0.155 0.000 0.665 31 G HN 0.265 nan 8.290 nan 0.000 0.528 32 L N 1.032 122.364 121.223 0.182 0.000 2.270 32 L HA 0.365 4.705 4.340 -0.000 0.000 0.286 32 L C 0.797 177.750 176.870 0.139 0.000 1.059 32 L CA -0.513 54.399 54.840 0.120 0.000 0.839 32 L CB 1.243 43.370 42.059 0.112 0.000 1.221 32 L HN 0.132 nan 8.230 nan 0.000 0.431 33 K N 5.785 126.214 120.400 0.048 0.000 2.316 33 K HA 0.302 4.622 4.320 -0.000 0.000 0.289 33 K C -2.397 174.169 176.600 -0.056 0.000 1.070 33 K CA -1.602 54.672 56.287 -0.022 0.000 0.928 33 K CB 1.034 33.287 32.500 -0.413 0.000 1.039 33 K HN 0.153 nan 8.250 nan 0.000 0.480 34 P HA -0.030 nan 4.420 nan 0.000 0.275 34 P C 0.116 177.469 177.300 0.089 0.000 1.276 34 P CA -0.209 62.921 63.100 0.051 0.000 0.782 34 P CB 0.786 32.564 31.700 0.130 0.000 0.851 35 V N 1.187 121.081 119.914 -0.034 0.000 3.578 35 V HA 0.696 4.816 4.120 -0.000 0.000 0.290 35 V C 0.439 176.498 176.094 -0.058 0.000 1.376 35 V CA -0.026 62.274 62.300 -0.000 0.000 1.083 35 V CB -0.468 31.280 31.823 -0.125 0.000 0.911 35 V HN 0.424 nan 8.190 nan 0.000 0.433 36 A N 0.581 123.307 122.820 -0.157 0.000 2.513 36 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 36 A C -1.235 176.252 177.584 -0.161 0.000 1.052 36 A CA -0.414 51.454 52.037 -0.282 0.000 0.714 36 A CB 1.510 19.979 19.000 -0.885 0.000 1.279 36 A HN 0.350 nan 8.150 nan 0.000 0.397 37 I N 0.953 121.567 120.570 0.074 0.000 2.680 37 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 37 I C -0.455 175.797 176.117 0.225 0.000 1.244 37 I CA -0.458 60.934 61.300 0.153 0.000 1.042 37 I CB 2.561 40.614 38.000 0.089 0.000 1.277 37 I HN 0.757 nan 8.210 nan 0.000 0.423 38 R N 5.560 126.176 120.500 0.194 0.000 2.523 38 R HA 0.477 4.817 4.340 -0.000 0.000 0.278 38 R C -2.082 174.203 176.300 -0.026 0.000 1.150 38 R CA -0.647 55.497 56.100 0.074 0.000 0.987 38 R CB 2.069 32.385 30.300 0.027 0.000 1.232 38 R HN 0.701 nan 8.270 nan 0.000 0.424 39 L N 3.853 125.057 121.223 -0.031 0.000 2.331 39 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 39 L C -0.743 176.077 176.870 -0.084 0.000 1.106 39 L CA 0.328 55.131 54.840 -0.062 0.000 0.824 39 L CB 0.925 42.960 42.059 -0.040 0.000 1.142 39 L HN 0.750 nan 8.230 nan 0.000 0.443 40 Q N 2.964 122.691 119.800 -0.121 0.000 2.435 40 Q HA 0.260 4.599 4.340 -0.000 0.000 0.282 40 Q C -1.796 174.161 176.000 -0.073 0.000 1.020 40 Q CA -0.866 54.875 55.803 -0.103 0.000 0.820 40 Q CB 1.671 30.304 28.738 -0.175 0.000 1.436 40 Q HN 0.782 nan 8.270 nan 0.000 0.395 41 H N 3.105 122.112 119.070 -0.105 0.000 2.581 41 H HA 0.358 4.914 4.556 -0.000 0.000 0.308 41 H C -0.846 174.436 175.328 -0.076 0.000 1.040 41 H CA -0.825 55.168 56.048 -0.091 0.000 1.231 41 H CB 0.644 30.367 29.762 -0.064 0.000 1.396 41 H HN 0.420 nan 8.280 nan 0.000 0.467 42 L N 3.969 125.290 121.223 0.164 0.000 2.456 42 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 42 L C 0.542 177.519 176.870 0.178 0.000 1.189 42 L CA 0.405 55.323 54.840 0.131 0.000 0.846 42 L CB 0.935 43.032 42.059 0.065 0.000 1.111 42 L HN 0.725 nan 8.230 nan 0.000 0.475 43 S N 1.764 117.527 115.700 0.105 0.000 2.672 43 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 43 S C 0.768 175.424 174.600 0.093 0.000 1.207 43 S CA -0.483 57.756 58.200 0.065 0.000 1.002 43 S CB 1.008 64.227 63.200 0.031 0.000 0.998 43 S HN 0.631 nan 8.310 nan 0.000 0.542 44 Q N 0.934 120.779 119.800 0.075 0.000 2.096 44 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 44 Q C 2.164 178.232 176.000 0.113 0.000 0.982 44 Q CA 1.814 57.669 55.803 0.087 0.000 0.850 44 Q CB -0.821 27.957 28.738 0.067 0.000 0.901 44 Q HN 0.942 nan 8.270 nan 0.000 0.422 45 A N 0.391 123.271 122.820 0.099 0.000 1.908 45 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 45 A C 1.961 179.641 177.584 0.160 0.000 1.181 45 A CA 1.778 53.883 52.037 0.113 0.000 0.627 45 A CB -0.602 18.443 19.000 0.074 0.000 0.818 45 A HN 0.573 nan 8.150 nan 0.000 0.445 46 Q N -0.797 119.100 119.800 0.162 0.000 2.046 46 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 46 Q C 2.489 178.682 176.000 0.323 0.000 0.975 46 Q CA 1.365 57.315 55.803 0.244 0.000 0.836 46 Q CB -0.382 28.486 28.738 0.216 0.000 0.896 46 Q HN 0.680 nan 8.270 nan 0.000 0.428 47 A N 1.374 124.348 122.820 0.256 0.000 1.877 47 A HA -0.242 4.077 4.320 -0.000 0.000 0.216 47 A C 1.854 179.636 177.584 0.330 0.000 1.186 47 A CA 1.593 53.802 52.037 0.287 0.000 0.620 47 A CB -0.462 18.678 19.000 0.233 0.000 0.822 47 A HN 0.339 nan 8.150 nan 0.000 0.443 48 E N -0.740 119.625 120.200 0.275 0.000 2.077 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 48 E C 2.145 178.945 176.600 0.332 0.000 0.989 48 E CA 0.846 57.475 56.400 0.381 0.000 0.800 48 E CB -0.400 29.503 29.700 0.338 0.000 0.746 48 E HN 0.612 nan 8.360 nan 0.000 0.452 49 G N 0.743 109.685 108.800 0.237 0.000 2.422 49 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 49 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 49 G C 1.346 176.161 174.900 -0.142 0.000 1.146 49 G CA 0.356 45.545 45.100 0.148 0.000 0.769 49 G HN 0.201 nan 8.290 nan 0.000 0.547 50 F N 0.372 120.071 119.950 -0.417 0.000 2.146 50 F HA 0.084 4.612 4.527 0.001 0.000 0.298 50 F C 1.645 177.129 175.800 -0.526 0.000 1.096 50 F CA 0.646 58.138 58.000 -0.848 0.000 1.275 50 F CB 0.081 38.635 39.000 -0.743 0.000 1.008 50 F HN 0.161 nan 8.300 nan 0.000 0.480 51 Y N -0.045 120.229 120.300 -0.044 0.000 2.532 51 Y HA 0.427 4.976 4.550 -0.000 0.000 0.283 51 Y C 1.974 177.928 175.900 0.091 0.000 1.181 51 Y CA -0.138 57.977 58.100 0.025 0.000 1.256 51 Y CB -1.076 37.593 38.460 0.348 0.000 1.112 51 Y HN 0.137 nan 8.280 nan 0.000 0.521 52 A N 0.372 123.232 122.820 0.068 0.000 1.915 52 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 52 A C 2.317 179.800 177.584 -0.169 0.000 1.198 52 A CA 2.634 54.641 52.037 -0.050 0.000 0.647 52 A CB -1.297 17.655 19.000 -0.081 0.000 0.825 52 A HN 0.413 nan 8.150 nan 0.000 0.456 53 V N -3.075 116.700 119.914 -0.231 0.000 3.140 53 V HA -0.191 3.929 4.120 -0.000 0.000 0.269 53 V C 1.384 177.406 176.094 -0.120 0.000 1.149 53 V CA 2.278 64.446 62.300 -0.220 0.000 1.162 53 V CB -1.599 30.071 31.823 -0.255 0.000 0.756 53 V HN 0.741 nan 8.190 nan 0.000 0.523 54 H N 0.302 119.358 119.070 -0.023 0.000 2.528 54 H HA 0.253 4.809 4.556 -0.000 0.000 0.282 54 H C 1.825 176.949 175.328 -0.340 0.000 1.097 54 H CA 0.202 56.221 56.048 -0.048 0.000 1.121 54 H CB 0.408 30.297 29.762 0.212 0.000 1.590 54 H HN 0.574 nan 8.280 nan 0.000 0.553 55 K N 0.585 120.640 120.400 -0.576 0.000 2.360 55 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 55 K C 1.754 177.976 176.600 -0.629 0.000 1.046 55 K CA 1.268 56.805 56.287 -1.250 0.000 0.945 55 K CB 0.104 31.998 32.500 -1.009 0.000 0.750 55 K HN 0.164 nan 8.250 nan 0.000 0.464 56 A N 1.537 124.150 122.820 -0.345 0.000 2.178 56 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 56 A C 0.325 177.783 177.584 -0.210 0.000 1.157 56 A CA -0.312 51.595 52.037 -0.217 0.000 0.780 56 A CB -0.039 18.875 19.000 -0.143 0.000 0.828 56 A HN 0.115 nan 8.150 nan 0.000 0.476 57 R N -0.043 120.266 120.500 -0.318 0.000 2.539 57 R HA 0.273 4.612 4.340 -0.000 0.000 0.275 57 R C -2.182 173.874 176.300 -0.408 0.000 1.077 57 R CA -2.378 53.437 56.100 -0.474 0.000 1.097 57 R CB -0.700 28.945 30.300 -1.092 0.000 1.018 57 R HN -0.005 nan 8.270 nan 0.000 0.483 58 P HA -0.113 nan 4.420 nan 0.000 0.220 58 P C 0.892 178.189 177.300 -0.004 0.000 1.148 58 P CA 1.124 64.182 63.100 -0.069 0.000 0.803 58 P CB -0.054 31.653 31.700 0.012 0.000 0.782 59 F N -3.333 116.657 119.950 0.066 0.000 2.558 59 F HA 0.108 4.634 4.527 -0.001 0.000 0.298 59 F C 1.896 177.736 175.800 0.066 0.000 1.119 59 F CA -0.283 57.742 58.000 0.042 0.000 1.451 59 F CB -1.648 37.352 39.000 -0.001 0.000 1.091 59 F HN -0.211 nan 8.300 nan 0.000 0.563 60 F N 2.492 122.294 119.950 -0.247 0.000 2.039 60 F HA -0.317 4.210 4.527 0.000 0.000 0.296 60 F C 2.420 178.251 175.800 0.051 0.000 1.119 60 F CA 2.261 60.213 58.000 -0.081 0.000 1.211 60 F CB -0.523 38.386 39.000 -0.151 0.000 0.956 60 F HN -0.166 nan 8.300 nan 0.000 0.496 61 K N 0.342 120.757 120.400 0.024 0.000 2.063 61 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 61 K C 1.882 178.457 176.600 -0.043 0.000 1.048 61 K CA 1.863 58.123 56.287 -0.044 0.000 0.928 61 K CB -0.927 31.616 32.500 0.073 0.000 0.713 61 K HN 0.474 nan 8.250 nan 0.000 0.442 62 D N 0.751 121.165 120.400 0.024 0.000 2.117 62 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 62 D C 2.003 178.338 176.300 0.058 0.000 0.982 62 D CA 0.540 54.569 54.000 0.049 0.000 0.828 62 D CB -0.115 40.723 40.800 0.063 0.000 0.967 62 D HN 0.014 nan 8.370 nan 0.000 0.464 63 L N 1.281 122.525 121.223 0.036 0.000 1.990 63 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 63 L C 2.338 179.198 176.870 -0.016 0.000 1.072 63 L CA 1.488 56.335 54.840 0.011 0.000 0.755 63 L CB -0.693 41.323 42.059 -0.072 0.000 0.889 63 L HN -0.148 nan 8.230 nan 0.000 0.432 64 V N -0.339 119.480 119.914 -0.159 0.000 2.343 64 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 64 V C 2.697 178.795 176.094 0.008 0.000 1.051 64 V CA 1.775 64.014 62.300 -0.102 0.000 1.036 64 V CB -0.719 30.942 31.823 -0.271 0.000 0.654 64 V HN 0.542 nan 8.190 nan 0.000 0.451 65 Q N -1.087 118.729 119.800 0.026 0.000 2.119 65 Q HA -0.163 4.176 4.340 -0.000 0.000 0.201 65 Q C 2.104 178.178 176.000 0.124 0.000 0.972 65 Q CA 1.644 57.489 55.803 0.071 0.000 0.847 65 Q CB -0.535 28.245 28.738 0.071 0.000 0.903 65 Q HN 0.678 nan 8.270 nan 0.000 0.433 66 F N 0.928 120.880 119.950 0.004 0.000 2.146 66 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 66 F C 1.830 177.640 175.800 0.017 0.000 1.096 66 F CA 1.018 59.023 58.000 0.008 0.000 1.275 66 F CB -0.146 38.855 39.000 0.003 0.000 1.008 66 F HN -0.030 nan 8.300 nan 0.000 0.480 67 M N 0.689 120.186 119.600 -0.171 0.000 2.549 67 M HA -0.022 4.458 4.480 -0.000 0.000 0.260 67 M C 1.847 178.042 176.300 -0.175 0.000 1.076 67 M CA 1.137 56.295 55.300 -0.236 0.000 1.090 67 M CB -1.331 31.308 32.600 0.064 0.000 1.418 67 M HN 0.482 nan 8.290 nan 0.000 0.486 68 I N -3.098 117.426 120.570 -0.077 0.000 4.082 68 I HA 0.148 4.318 4.170 -0.000 0.000 0.337 68 I C 1.611 177.770 176.117 0.070 0.000 1.352 68 I CA 0.167 61.486 61.300 0.032 0.000 1.097 68 I CB -0.217 37.850 38.000 0.112 0.000 1.048 68 I HN 0.038 nan 8.210 nan 0.000 0.393 69 S N 0.501 116.164 115.700 -0.061 0.000 2.515 69 S HA 0.386 4.856 4.470 -0.000 0.000 0.231 69 S C 0.963 175.509 174.600 -0.090 0.000 0.987 69 S CA 0.382 58.577 58.200 -0.008 0.000 0.936 69 S CB -0.267 62.959 63.200 0.043 0.000 0.766 69 S HN 0.671 nan 8.310 nan 0.000 0.528 70 G N 0.848 109.435 108.800 -0.355 0.000 2.559 70 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 70 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 70 G C -3.528 170.912 174.900 -0.766 0.000 1.424 70 G CA -1.259 43.562 45.100 -0.465 0.000 0.786 70 G HN 0.052 nan 8.290 nan 0.000 0.485 71 P HA 0.457 nan 4.420 nan 0.000 0.274 71 P C -0.036 177.088 177.300 -0.294 0.000 1.237 71 P CA -0.180 62.671 63.100 -0.415 0.000 0.793 71 P CB 1.667 33.252 31.700 -0.192 0.000 0.977 72 V N -1.477 118.287 119.914 -0.251 0.000 3.126 72 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 72 V C -0.643 175.350 176.094 -0.168 0.000 1.138 72 V CA -1.059 61.114 62.300 -0.212 0.000 1.034 72 V CB 1.957 33.628 31.823 -0.254 0.000 1.075 72 V HN 0.216 nan 8.190 nan 0.000 0.442 73 V N 2.969 122.810 119.914 -0.122 0.000 2.334 73 V HA 0.460 4.580 4.120 -0.000 0.000 0.281 73 V C -0.133 175.916 176.094 -0.075 0.000 1.016 73 V CA -0.322 61.932 62.300 -0.077 0.000 0.832 73 V CB 1.049 32.859 31.823 -0.022 0.000 0.999 73 V HN 0.749 nan 8.190 nan 0.000 0.439 74 L N 6.447 127.612 121.223 -0.096 0.000 2.326 74 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 74 L C -0.062 176.926 176.870 0.198 0.000 1.092 74 L CA 0.126 54.938 54.840 -0.046 0.000 0.810 74 L CB 0.999 42.900 42.059 -0.264 0.000 1.153 74 L HN 0.510 nan 8.230 nan 0.000 0.439 75 M N 2.858 122.551 119.600 0.155 0.000 2.520 75 M HA 0.488 4.968 4.480 -0.000 0.000 0.283 75 M C -1.392 174.843 176.300 -0.108 0.000 1.237 75 M CA -0.726 54.585 55.300 0.018 0.000 0.885 75 M CB 2.943 35.533 32.600 -0.017 0.000 1.727 75 M HN 0.131 nan 8.290 nan 0.000 0.468 76 V N 3.448 123.189 119.914 -0.288 0.000 2.409 76 V HA 0.533 4.653 4.120 -0.000 0.000 0.291 76 V C -0.577 175.388 176.094 -0.216 0.000 1.020 76 V CA -0.594 61.542 62.300 -0.274 0.000 0.848 76 V CB 1.785 33.357 31.823 -0.419 0.000 0.990 76 V HN 0.652 nan 8.190 nan 0.000 0.430 77 L N 4.339 125.444 121.223 -0.196 0.000 2.322 77 L HA 0.666 5.006 4.340 -0.000 0.000 0.279 77 L C -0.017 176.763 176.870 -0.150 0.000 1.036 77 L CA -0.315 54.408 54.840 -0.195 0.000 0.807 77 L CB 1.774 43.656 42.059 -0.295 0.000 1.226 77 L HN 0.643 nan 8.230 nan 0.000 0.433 78 E N 1.352 121.467 120.200 -0.140 0.000 2.222 78 E HA 0.751 5.101 4.350 -0.000 0.000 0.267 78 E C -0.768 175.772 176.600 -0.101 0.000 0.884 78 E CA -0.526 55.796 56.400 -0.131 0.000 0.764 78 E CB 2.348 31.942 29.700 -0.177 0.000 1.169 78 E HN 0.750 nan 8.360 nan 0.000 0.413 79 G N 2.485 111.243 108.800 -0.071 0.000 2.313 79 G HA2 0.054 4.014 3.960 -0.000 0.000 0.296 79 G HA3 0.054 4.014 3.960 -0.000 0.000 0.296 79 G C -1.369 173.517 174.900 -0.023 0.000 1.356 79 G CA -0.876 44.202 45.100 -0.037 0.000 0.833 79 G HN 0.418 nan 8.290 nan 0.000 0.552 80 E N 1.621 121.817 120.200 -0.006 0.000 2.366 80 E HA 0.108 4.458 4.350 -0.000 0.000 0.266 80 E C 0.297 176.899 176.600 0.003 0.000 1.015 80 E CA -0.089 56.310 56.400 -0.002 0.000 0.906 80 E CB 0.357 30.061 29.700 0.006 0.000 0.979 80 E HN 0.541 nan 8.360 nan 0.000 0.443 81 N N 1.600 120.300 118.700 -0.000 0.000 2.721 81 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 81 N C 0.805 176.318 175.510 0.006 0.000 1.072 81 N CA 0.698 53.750 53.050 0.004 0.000 0.710 81 N CB -0.946 37.547 38.487 0.010 0.000 0.993 81 N HN 0.617 nan 8.380 nan 0.000 0.547 82 A N 0.032 122.849 122.820 -0.005 0.000 1.917 82 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 82 A C 2.241 179.819 177.584 -0.009 0.000 1.182 82 A CA 1.996 54.026 52.037 -0.012 0.000 0.633 82 A CB -0.345 18.633 19.000 -0.037 0.000 0.819 82 A HN 0.234 nan 8.150 nan 0.000 0.448 83 V N -0.452 119.458 119.914 -0.006 0.000 2.255 83 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 83 V C 2.493 178.594 176.094 0.011 0.000 1.051 83 V CA 2.143 64.444 62.300 0.000 0.000 1.018 83 V CB -0.809 31.017 31.823 0.006 0.000 0.641 83 V HN 0.600 nan 8.190 nan 0.000 0.445 84 L N 0.610 121.842 121.223 0.015 0.000 2.072 84 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 84 L C 2.445 179.335 176.870 0.034 0.000 1.079 84 L CA 2.207 57.060 54.840 0.022 0.000 0.752 84 L CB -1.008 41.063 42.059 0.019 0.000 0.906 84 L HN 0.209 nan 8.230 nan 0.000 0.436 85 A N -0.483 122.359 122.820 0.037 0.000 1.940 85 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 85 A C 2.265 179.904 177.584 0.092 0.000 1.176 85 A CA 2.061 54.133 52.037 0.058 0.000 0.631 85 A CB -1.127 17.907 19.000 0.057 0.000 0.814 85 A HN 0.717 nan 8.150 nan 0.000 0.446 86 N N -0.713 118.032 118.700 0.076 0.000 2.084 86 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 86 N C 2.002 177.591 175.510 0.132 0.000 1.030 86 N CA 1.163 54.278 53.050 0.109 0.000 0.849 86 N CB -0.144 38.342 38.487 -0.002 0.000 1.012 86 N HN 0.476 nan 8.380 nan 0.000 0.423 87 R N 0.350 120.894 120.500 0.072 0.000 2.120 87 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 87 R C 1.347 177.686 176.300 0.066 0.000 1.123 87 R CA 1.184 57.320 56.100 0.060 0.000 0.975 87 R CB -0.204 30.116 30.300 0.032 0.000 0.866 87 R HN 0.384 nan 8.270 nan 0.000 0.446 88 D N 0.828 121.267 120.400 0.066 0.000 2.117 88 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 88 D C 1.945 178.283 176.300 0.063 0.000 0.982 88 D CA 1.095 55.128 54.000 0.054 0.000 0.828 88 D CB -0.134 40.695 40.800 0.048 0.000 0.967 88 D HN 0.220 nan 8.370 nan 0.000 0.464 89 I N 0.355 120.987 120.570 0.103 0.000 2.394 89 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 89 I C 2.436 178.603 176.117 0.082 0.000 1.136 89 I CA 0.671 62.029 61.300 0.097 0.000 1.425 89 I CB -0.178 37.925 38.000 0.173 0.000 1.079 89 I HN -0.050 nan 8.210 nan 0.000 0.425 90 M N 0.272 119.952 119.600 0.132 0.000 2.156 90 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 90 M C 1.255 177.593 176.300 0.063 0.000 1.067 90 M CA 1.183 56.554 55.300 0.118 0.000 1.131 90 M CB -0.414 32.269 32.600 0.139 0.000 1.368 90 M HN 0.437 nan 8.290 nan 0.000 0.416 91 G N 0.073 108.902 108.800 0.047 0.000 2.710 91 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.668 91 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.668 91 G C -0.499 174.412 174.900 0.019 0.000 1.320 91 G CA -0.672 44.441 45.100 0.022 0.000 0.860 91 G HN 0.709 nan 8.290 nan 0.000 0.538 92 A N -0.279 122.545 122.820 0.006 0.000 2.520 92 A HA 0.581 4.901 4.320 -0.000 0.000 0.235 92 A C 2.092 179.675 177.584 -0.002 0.000 1.065 92 A CA 1.652 53.689 52.037 -0.001 0.000 0.764 92 A CB -0.048 18.947 19.000 -0.009 0.000 1.002 92 A HN 2.506 nan 8.150 nan 0.000 0.502 93 T N 0.112 114.660 114.554 -0.011 0.000 2.778 93 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 93 T C 0.799 175.483 174.700 -0.027 0.000 1.050 93 T CA 1.480 63.568 62.100 -0.020 0.000 1.137 93 T CB -0.410 68.429 68.868 -0.049 0.000 0.860 93 T HN 0.639 nan 8.240 nan 0.000 0.468 94 N N 2.423 121.105 118.700 -0.030 0.000 2.420 94 N HA 0.289 5.029 4.740 -0.000 0.000 0.249 94 N C -2.207 173.289 175.510 -0.024 0.000 1.033 94 N CA -2.659 50.371 53.050 -0.032 0.000 0.944 94 N CB 1.730 40.197 38.487 -0.034 0.000 1.113 94 N HN -0.024 nan 8.380 nan 0.000 0.502 95 P HA -0.143 nan 4.420 nan 0.000 0.216 95 P C 0.695 177.979 177.300 -0.027 0.000 1.150 95 P CA 1.470 64.558 63.100 -0.021 0.000 0.843 95 P CB 0.226 31.915 31.700 -0.018 0.000 0.787 96 A N -0.712 122.092 122.820 -0.026 0.000 2.067 96 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 96 A C 2.180 179.750 177.584 -0.024 0.000 1.158 96 A CA 1.359 53.380 52.037 -0.026 0.000 0.661 96 A CB -1.060 17.926 19.000 -0.024 0.000 0.801 96 A HN 0.227 nan 8.150 nan 0.000 0.452 97 Q N -0.911 118.876 119.800 -0.023 0.000 2.356 97 Q HA 0.395 4.735 4.340 -0.000 0.000 0.205 97 Q C 0.575 176.564 176.000 -0.019 0.000 0.901 97 Q CA 0.218 56.009 55.803 -0.020 0.000 0.938 97 Q CB 0.060 28.786 28.738 -0.019 0.000 1.081 97 Q HN 0.587 nan 8.270 nan 0.000 0.517 98 A N 0.710 123.517 122.820 -0.021 0.000 2.425 98 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 98 A C 0.146 177.714 177.584 -0.026 0.000 1.084 98 A CA 0.190 52.214 52.037 -0.021 0.000 0.781 98 A CB 0.343 19.330 19.000 -0.022 0.000 1.019 98 A HN 0.439 nan 8.150 nan 0.000 0.490 99 A N 1.478 124.285 122.820 -0.022 0.000 2.386 99 A HA 0.410 4.730 4.320 -0.000 0.000 0.246 99 A C 0.539 178.101 177.584 -0.037 0.000 1.089 99 A CA -0.097 51.925 52.037 -0.025 0.000 0.790 99 A CB -0.035 18.955 19.000 -0.016 0.000 1.042 99 A HN 0.918 nan 8.150 nan 0.000 0.497 100 E N -0.225 119.952 120.200 -0.038 0.000 2.415 100 E HA 0.349 4.699 4.350 -0.000 0.000 0.263 100 E C 1.160 177.728 176.600 -0.054 0.000 0.995 100 E CA 0.988 57.358 56.400 -0.049 0.000 0.915 100 E CB 0.016 29.692 29.700 -0.040 0.000 0.951 100 E HN 1.437 nan 8.360 nan 0.000 0.449 101 G N 3.104 111.858 108.800 -0.078 0.000 2.176 101 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 101 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 101 G C 0.338 175.188 174.900 -0.085 0.000 0.979 101 G CA 0.477 45.528 45.100 -0.082 0.000 0.641 101 G HN 0.771 nan 8.290 nan 0.000 0.530 102 T N -1.466 113.040 114.554 -0.080 0.000 2.874 102 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 102 T C 1.753 176.400 174.700 -0.088 0.000 0.994 102 T CA -0.178 61.887 62.100 -0.059 0.000 1.015 102 T CB 1.615 70.467 68.868 -0.027 0.000 1.028 102 T HN 0.153 nan 8.240 nan 0.000 0.523 103 I N 0.456 121.010 120.570 -0.027 0.000 2.179 103 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 103 I C 3.081 179.235 176.117 0.062 0.000 1.088 103 I CA 1.322 62.660 61.300 0.063 0.000 1.357 103 I CB -0.323 37.740 38.000 0.106 0.000 1.051 103 I HN 0.665 nan 8.210 nan 0.000 0.409 104 R N 0.425 120.952 120.500 0.045 0.000 2.092 104 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 104 R C 2.287 178.574 176.300 -0.022 0.000 1.119 104 R CA 1.072 57.196 56.100 0.039 0.000 0.970 104 R CB -0.244 30.078 30.300 0.038 0.000 0.864 104 R HN 0.092 nan 8.270 nan 0.000 0.440 105 K N 1.030 121.390 120.400 -0.067 0.000 2.057 105 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 105 K C 1.214 177.712 176.600 -0.170 0.000 1.050 105 K CA 1.708 57.937 56.287 -0.097 0.000 0.935 105 K CB -0.089 32.355 32.500 -0.094 0.000 0.715 105 K HN 0.043 nan 8.250 nan 0.000 0.439 106 D N -1.292 118.919 120.400 -0.315 0.000 2.213 106 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 106 D C 1.105 177.025 176.300 -0.634 0.000 0.961 106 D CA 0.935 54.584 54.000 -0.585 0.000 0.853 106 D CB 0.128 40.342 40.800 -0.977 0.000 0.967 106 D HN 0.227 nan 8.370 nan 0.000 0.496 107 F N 0.597 120.538 119.950 -0.014 0.000 2.740 107 F HA 0.390 4.917 4.527 -0.000 0.000 0.304 107 F C 1.149 176.951 175.800 0.004 0.000 1.098 107 F CA -0.747 57.250 58.000 -0.005 0.000 1.258 107 F CB -0.512 38.485 39.000 -0.005 0.000 1.061 107 F HN -0.245 nan 8.300 nan 0.000 0.598 108 A N 0.367 123.275 122.820 0.148 0.000 2.466 108 A HA 0.384 4.704 4.320 -0.000 0.000 0.238 108 A C 1.221 178.834 177.584 0.048 0.000 1.074 108 A CA 0.664 52.757 52.037 0.094 0.000 0.774 108 A CB 0.050 19.086 19.000 0.060 0.000 1.015 108 A HN 0.276 nan 8.150 nan 0.000 0.498 109 T N 0.344 114.912 114.554 0.023 0.000 3.004 109 T HA 0.240 4.590 4.350 -0.000 0.000 0.243 109 T C 0.791 175.471 174.700 -0.032 0.000 1.020 109 T CA 1.077 63.173 62.100 -0.005 0.000 1.145 109 T CB -0.192 68.663 68.868 -0.020 0.000 0.876 109 T HN 1.196 nan 8.240 nan 0.000 0.449 110 S N -0.639 115.028 115.700 -0.055 0.000 2.672 110 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 110 S C 0.722 175.276 174.600 -0.077 0.000 1.171 110 S CA -0.813 57.347 58.200 -0.068 0.000 0.817 110 S CB 0.739 63.886 63.200 -0.089 0.000 1.150 110 S HN 0.151 nan 8.310 nan 0.000 0.478 111 I N 0.669 121.192 120.570 -0.077 0.000 2.335 111 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 111 I C 1.029 177.076 176.117 -0.116 0.000 1.129 111 I CA 1.980 63.230 61.300 -0.083 0.000 1.402 111 I CB -0.267 37.683 38.000 -0.083 0.000 1.069 111 I HN 0.649 nan 8.210 nan 0.000 0.424 112 D N 0.909 121.217 120.400 -0.153 0.000 2.162 112 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 112 D C 0.799 176.863 176.300 -0.394 0.000 0.967 112 D CA 1.160 55.024 54.000 -0.227 0.000 0.840 112 D CB 0.029 40.693 40.800 -0.226 0.000 0.972 112 D HN 0.307 nan 8.370 nan 0.000 0.482 113 K N 1.729 121.905 120.400 -0.372 0.000 2.526 113 K HA 0.134 4.454 4.320 -0.000 0.000 0.214 113 K C -0.048 176.505 176.600 -0.079 0.000 1.088 113 K CA -0.237 55.795 56.287 -0.425 0.000 1.058 113 K CB 0.298 32.562 32.500 -0.394 0.000 1.653 113 K HN 0.004 nan 8.250 nan 0.000 0.521 114 N N 0.704 119.415 118.700 0.019 0.000 2.378 114 N HA -0.024 4.716 4.740 -0.000 0.000 0.243 114 N C 0.072 175.670 175.510 0.147 0.000 1.137 114 N CA -0.110 52.984 53.050 0.073 0.000 0.862 114 N CB 0.152 38.663 38.487 0.041 0.000 1.116 114 N HN 0.250 nan 8.380 nan 0.000 0.499 115 T N -2.404 112.268 114.554 0.196 0.000 11.150 115 T HA -0.259 4.091 4.350 -0.000 0.000 0.417 115 T C 0.350 175.165 174.700 0.191 0.000 1.460 115 T CA 2.034 64.251 62.100 0.195 0.000 2.433 115 T CB -1.898 67.076 68.868 0.177 0.000 2.893 115 T HN 0.626 nan 8.240 nan 0.000 1.015 116 V N -0.828 119.210 119.914 0.207 0.000 3.007 116 V HA 0.876 4.996 4.120 -0.000 0.000 0.311 116 V C -0.745 175.510 176.094 0.268 0.000 1.120 116 V CA -1.169 61.271 62.300 0.233 0.000 0.980 116 V CB 2.320 34.294 31.823 0.251 0.000 1.033 116 V HN 0.596 nan 8.190 nan 0.000 0.429 117 H N 0.704 119.895 119.070 0.203 0.000 2.622 117 H HA 0.891 5.447 4.556 -0.000 0.000 0.363 117 H C -0.231 175.220 175.328 0.205 0.000 1.151 117 H CA 0.305 56.494 56.048 0.235 0.000 1.184 117 H CB 2.249 32.192 29.762 0.302 0.000 1.643 117 H HN 1.322 nan 8.280 nan 0.000 0.531 118 G N 1.722 110.177 108.800 -0.575 0.000 2.731 118 G HA2 0.369 4.329 3.960 -0.000 0.000 0.298 118 G HA3 0.369 4.329 3.960 -0.000 0.000 0.298 118 G C -1.188 173.493 174.900 -0.364 0.000 1.424 118 G CA -0.838 44.103 45.100 -0.266 0.000 1.029 118 G HN 0.685 nan 8.290 nan 0.000 0.518 119 S N 0.504 116.169 115.700 -0.058 0.000 2.552 119 S HA 0.100 4.570 4.470 -0.000 0.000 0.289 119 S C 1.228 175.829 174.600 0.002 0.000 1.304 119 S CA 0.472 58.701 58.200 0.049 0.000 1.063 119 S CB 1.153 64.416 63.200 0.105 0.000 0.848 119 S HN 0.812 nan 8.310 nan 0.000 0.499 120 D N 0.759 121.177 120.400 0.030 0.000 2.289 120 D HA 0.009 4.649 4.640 -0.000 0.000 0.207 120 D C 0.696 177.014 176.300 0.030 0.000 0.966 120 D CA 0.499 54.517 54.000 0.031 0.000 0.868 120 D CB -0.018 40.818 40.800 0.060 0.000 0.943 120 D HN 0.443 nan 8.370 nan 0.000 0.514 121 S N -1.737 113.982 115.700 0.032 0.000 2.625 121 S HA 0.306 4.776 4.470 -0.000 0.000 0.271 121 S C 0.469 175.083 174.600 0.023 0.000 1.161 121 S CA -0.953 57.262 58.200 0.025 0.000 0.820 121 S CB 1.023 64.237 63.200 0.024 0.000 1.137 121 S HN 0.002 nan 8.310 nan 0.000 0.470 122 L N 0.967 122.200 121.223 0.017 0.000 2.046 122 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 122 L C 2.721 179.600 176.870 0.016 0.000 1.077 122 L CA 2.382 57.230 54.840 0.014 0.000 0.747 122 L CB -0.569 41.495 42.059 0.008 0.000 0.896 122 L HN 1.090 nan 8.230 nan 0.000 0.432 123 E N 0.259 120.467 120.200 0.013 0.000 2.058 123 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 123 E C 1.683 178.288 176.600 0.009 0.000 0.997 123 E CA 2.087 58.492 56.400 0.009 0.000 0.801 123 E CB -0.090 29.613 29.700 0.005 0.000 0.746 123 E HN 0.610 nan 8.360 nan 0.000 0.450 124 N N -0.167 118.540 118.700 0.012 0.000 2.270 124 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 124 N C 1.775 177.308 175.510 0.039 0.000 1.016 124 N CA 0.668 53.722 53.050 0.007 0.000 0.870 124 N CB -0.060 38.431 38.487 0.007 0.000 0.979 124 N HN 0.203 nan 8.380 nan 0.000 0.431 125 A N 1.863 124.715 122.820 0.054 0.000 1.908 125 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 125 A C 1.983 179.615 177.584 0.080 0.000 1.181 125 A CA 1.368 53.452 52.037 0.079 0.000 0.627 125 A CB -0.307 18.723 19.000 0.050 0.000 0.818 125 A HN 0.181 nan 8.150 nan 0.000 0.445 126 K N -0.562 119.868 120.400 0.050 0.000 2.103 126 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 126 K C 1.808 178.445 176.600 0.063 0.000 1.048 126 K CA 1.579 57.895 56.287 0.048 0.000 0.930 126 K CB -0.364 32.152 32.500 0.027 0.000 0.716 126 K HN 0.576 nan 8.250 nan 0.000 0.444 127 I N 1.064 121.662 120.570 0.048 0.000 2.233 127 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 127 I C 2.128 178.300 176.117 0.092 0.000 1.093 127 I CA 1.227 62.550 61.300 0.039 0.000 1.380 127 I CB -0.249 37.735 38.000 -0.026 0.000 1.067 127 I HN 0.178 nan 8.210 nan 0.000 0.413 128 E N 1.057 121.330 120.200 0.122 0.000 2.077 128 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 128 E C 2.292 179.128 176.600 0.392 0.000 0.989 128 E CA 1.302 57.884 56.400 0.304 0.000 0.800 128 E CB -0.100 29.848 29.700 0.413 0.000 0.746 128 E HN 0.502 nan 8.360 nan 0.000 0.452 129 I N 1.251 122.001 120.570 0.301 0.000 2.202 129 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 129 I C 2.580 178.889 176.117 0.321 0.000 1.091 129 I CA 0.969 62.468 61.300 0.332 0.000 1.368 129 I CB -0.316 37.790 38.000 0.176 0.000 1.058 129 I HN 0.058 nan 8.210 nan 0.000 0.410 130 A N -0.229 122.713 122.820 0.203 0.000 2.019 130 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 130 A C 2.246 179.902 177.584 0.121 0.000 1.164 130 A CA 1.379 53.503 52.037 0.144 0.000 0.644 130 A CB -0.921 18.135 19.000 0.093 0.000 0.805 130 A HN 0.534 nan 8.150 nan 0.000 0.449 131 Y N -1.389 118.894 120.300 -0.029 0.000 2.200 131 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 131 Y C 1.488 177.186 175.900 -0.338 0.000 1.137 131 Y CA 1.842 59.807 58.100 -0.225 0.000 1.163 131 Y CB -0.065 38.195 38.460 -0.333 0.000 0.988 131 Y HN 0.287 nan 8.280 nan 0.000 0.518 132 F N -2.145 117.850 119.950 0.076 0.000 2.720 132 F HA 0.278 4.805 4.527 0.000 0.000 0.301 132 F C -0.566 174.901 175.800 -0.556 0.000 1.103 132 F CA -0.222 57.614 58.000 -0.274 0.000 1.291 132 F CB 0.127 38.935 39.000 -0.321 0.000 1.086 132 F HN -0.252 nan 8.300 nan 0.000 0.592 133 F N -0.493 119.540 119.950 0.139 0.000 2.578 133 F HA 0.515 5.042 4.527 -0.001 0.000 0.311 133 F C 0.148 175.961 175.800 0.020 0.000 1.094 133 F CA -1.451 56.588 58.000 0.065 0.000 0.923 133 F CB 1.367 40.399 39.000 0.053 0.000 1.230 133 F HN -0.444 nan 8.300 nan 0.000 0.450 134 R N 1.250 121.862 120.500 0.187 0.000 2.528 134 R HA 0.256 4.596 4.340 -0.000 0.000 0.271 134 R C 0.789 177.139 176.300 0.082 0.000 1.056 134 R CA -0.756 55.401 56.100 0.094 0.000 1.117 134 R CB 0.809 31.145 30.300 0.060 0.000 1.085 134 R HN 0.587 nan 8.270 nan 0.000 0.530 135 E N 0.885 121.105 120.200 0.034 0.000 2.204 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 135 E C 1.537 178.099 176.600 -0.064 0.000 0.990 135 E CA 1.903 58.295 56.400 -0.014 0.000 0.821 135 E CB -0.147 29.545 29.700 -0.012 0.000 0.750 135 E HN 0.737 nan 8.360 nan 0.000 0.477 136 T N -1.537 113.005 114.554 -0.020 0.000 3.163 136 T HA 0.006 4.356 4.350 -0.000 0.000 0.260 136 T C 1.262 175.936 174.700 -0.043 0.000 1.156 136 T CA 0.520 62.614 62.100 -0.010 0.000 1.072 136 T CB -0.046 68.855 68.868 0.056 0.000 0.937 136 T HN 0.142 nan 8.240 nan 0.000 0.528 137 E N 0.259 120.420 120.200 -0.064 0.000 2.498 137 E HA 0.308 4.657 4.350 -0.000 0.000 0.203 137 E C -0.111 176.338 176.600 -0.253 0.000 1.013 137 E CA -0.128 56.278 56.400 0.010 0.000 0.927 137 E CB 0.424 30.273 29.700 0.249 0.000 1.012 137 E HN 0.591 nan 8.360 nan 0.000 0.482 138 I N 1.911 122.176 120.570 -0.508 0.000 2.354 138 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 138 I C -0.443 175.273 176.117 -0.667 0.000 0.989 138 I CA -0.632 60.390 61.300 -0.464 0.000 1.188 138 I CB 0.967 38.792 38.000 -0.291 0.000 1.342 138 I HN -0.009 nan 8.210 nan 0.000 0.457 139 H N 4.119 123.186 119.070 -0.005 0.000 3.013 139 H HA 0.269 4.825 4.556 0.000 0.000 0.326 139 H C -0.614 174.757 175.328 0.071 0.000 0.973 139 H CA -0.454 55.617 56.048 0.038 0.000 1.369 139 H CB 2.072 31.873 29.762 0.066 0.000 1.598 139 H HN 0.482 nan 8.280 nan 0.000 0.518 140 S N 2.919 118.663 115.700 0.072 0.000 2.632 140 S HA 0.512 4.982 4.470 -0.000 0.000 0.267 140 S C -0.840 173.783 174.600 0.038 0.000 1.276 140 S CA -0.355 57.790 58.200 -0.092 0.000 0.998 140 S CB 0.280 63.390 63.200 -0.150 0.000 0.953 140 S HN 0.548 nan 8.310 nan 0.000 0.547 141 Y N 0.006 120.245 120.300 -0.100 0.000 2.624 141 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 141 Y C -3.001 172.817 175.900 -0.137 0.000 1.155 141 Y CA -2.392 55.656 58.100 -0.086 0.000 1.046 141 Y CB 0.215 38.636 38.460 -0.064 0.000 1.316 141 Y HN 0.433 nan 8.280 nan 0.000 0.457 142 P HA 0.185 nan 4.420 nan 0.000 0.277 142 P C -1.512 175.878 177.300 0.150 0.000 1.240 142 P CA -0.020 63.096 63.100 0.027 0.000 0.798 142 P CB 1.165 32.906 31.700 0.068 0.000 0.979 143 Y N 1.645 121.986 120.300 0.068 0.000 2.341 143 Y HA 0.304 4.854 4.550 -0.000 0.000 0.340 143 Y C 0.776 176.714 175.900 0.063 0.000 0.997 143 Y CA -0.142 58.011 58.100 0.087 0.000 1.149 143 Y CB 1.150 39.638 38.460 0.047 0.000 1.171 143 Y HN 0.379 nan 8.280 nan 0.000 0.494 144 Q N 3.317 123.262 119.800 0.242 0.000 2.327 144 Q HA 0.525 4.865 4.340 -0.000 0.000 0.265 144 Q C -1.091 174.963 176.000 0.089 0.000 0.993 144 Q CA -1.337 54.543 55.803 0.128 0.000 0.885 144 Q CB 2.590 31.392 28.738 0.106 0.000 1.379 144 Q HN 0.375 nan 8.270 nan 0.000 0.408 145 K N 0.000 120.431 120.400 0.051 0.000 2.780 145 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 145 K CA 0.000 56.304 56.287 0.029 0.000 0.838 145 K CB 0.000 32.519 32.500 0.031 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543