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 2gjv_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.499 175.510 -0.018 0.000 1.280 -1 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 0 A N 2.254 125.065 122.820 -0.015 0.000 2.425 0 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 0 A C 0.826 178.416 177.584 0.010 0.000 1.084 0 A CA -0.131 51.906 52.037 0.000 0.000 0.781 0 A CB 0.418 19.423 19.000 0.009 0.000 1.019 0 A HN 0.678 nan 8.150 nan 0.000 0.490 1 M N 1.940 121.554 119.600 0.023 0.000 2.219 1 M HA 0.126 4.606 4.480 -0.000 0.000 0.353 1 M C -0.458 175.836 176.300 -0.010 0.000 1.304 1 M CA 0.578 55.879 55.300 0.002 0.000 1.115 1 M CB 0.034 32.634 32.600 0.000 0.000 1.664 1 M HN 0.731 nan 8.290 nan 0.000 0.459 2 E N 3.639 123.817 120.200 -0.036 0.000 2.081 2 E HA 0.162 4.512 4.350 -0.000 0.000 0.276 2 E C 0.626 177.155 176.600 -0.118 0.000 0.950 2 E CA -0.412 55.952 56.400 -0.060 0.000 0.776 2 E CB 1.052 30.726 29.700 -0.043 0.000 1.094 2 E HN 0.705 nan 8.360 nan 0.000 0.402 3 T N 2.585 117.034 114.554 -0.175 0.000 2.737 3 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 3 T C 1.605 176.110 174.700 -0.325 0.000 1.040 3 T CA 0.869 62.783 62.100 -0.310 0.000 1.142 3 T CB -0.020 68.567 68.868 -0.467 0.000 0.861 3 T HN 0.256 nan 8.240 nan 0.000 0.456 4 L N 1.086 122.136 121.223 -0.288 0.000 2.141 4 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 4 L C 2.478 179.088 176.870 -0.433 0.000 1.094 4 L CA 1.430 56.037 54.840 -0.388 0.000 0.763 4 L CB -0.799 41.067 42.059 -0.322 0.000 0.908 4 L HN 0.102 nan 8.230 nan 0.000 0.437 5 S N -1.285 114.298 115.700 -0.195 0.000 2.368 5 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 5 S C 1.987 176.551 174.600 -0.060 0.000 1.030 5 S CA 1.340 59.507 58.200 -0.056 0.000 0.999 5 S CB -0.376 62.815 63.200 -0.014 0.000 0.844 5 S HN 0.325 nan 8.310 nan 0.000 0.459 6 V N 2.768 122.618 119.914 -0.106 0.000 2.255 6 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 6 V C 2.232 178.283 176.094 -0.071 0.000 1.051 6 V CA 1.376 63.626 62.300 -0.083 0.000 1.018 6 V CB -0.709 31.050 31.823 -0.105 0.000 0.641 6 V HN 0.422 nan 8.190 nan 0.000 0.445 7 I N 0.073 120.563 120.570 -0.134 0.000 2.208 7 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 7 I C 2.360 178.468 176.117 -0.014 0.000 1.097 7 I CA 2.019 63.258 61.300 -0.101 0.000 1.363 7 I CB -1.746 36.146 38.000 -0.180 0.000 1.051 7 I HN 0.481 nan 8.210 nan 0.000 0.413 8 H N 0.141 119.194 119.070 -0.028 0.000 2.387 8 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 8 H C 2.279 177.596 175.328 -0.018 0.000 1.090 8 H CA 1.609 57.644 56.048 -0.022 0.000 1.332 8 H CB 0.062 29.810 29.762 -0.024 0.000 1.386 8 H HN 0.279 nan 8.280 nan 0.000 0.516 9 T N 0.186 114.802 114.554 0.103 0.000 2.708 9 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 9 T C 2.307 177.031 174.700 0.039 0.000 1.037 9 T CA 1.248 63.379 62.100 0.052 0.000 1.146 9 T CB -0.391 68.493 68.868 0.026 0.000 0.865 9 T HN 0.077 nan 8.240 nan 0.000 0.435 10 V N 1.791 121.725 119.914 0.034 0.000 2.255 10 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 10 V C 2.901 179.016 176.094 0.035 0.000 1.051 10 V CA 1.868 64.187 62.300 0.031 0.000 1.018 10 V CB -1.271 30.569 31.823 0.028 0.000 0.641 10 V HN 0.546 nan 8.190 nan 0.000 0.445 11 A N 0.181 123.029 122.820 0.047 0.000 1.883 11 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 11 A C 2.232 179.828 177.584 0.021 0.000 1.186 11 A CA 2.174 54.235 52.037 0.040 0.000 0.624 11 A CB -0.863 18.175 19.000 0.064 0.000 0.822 11 A HN 0.633 nan 8.150 nan 0.000 0.444 12 N N -0.702 118.012 118.700 0.024 0.000 2.120 12 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 12 N C 1.999 177.512 175.510 0.006 0.000 1.024 12 N CA 1.518 54.571 53.050 0.005 0.000 0.852 12 N CB -0.182 38.306 38.487 0.003 0.000 1.003 12 N HN 0.286 nan 8.380 nan 0.000 0.424 13 R N 1.409 121.918 120.500 0.014 0.000 2.081 13 R HA 0.066 4.406 4.340 -0.000 0.000 0.235 13 R C 2.381 178.689 176.300 0.013 0.000 1.131 13 R CA 0.966 57.074 56.100 0.014 0.000 0.960 13 R CB -0.957 29.354 30.300 0.019 0.000 0.856 13 R HN 0.308 nan 8.270 nan 0.000 0.436 14 L N -0.035 121.197 121.223 0.015 0.000 2.046 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 14 L C 2.583 179.457 176.870 0.007 0.000 1.077 14 L CA 1.734 56.583 54.840 0.014 0.000 0.747 14 L CB -0.361 41.709 42.059 0.017 0.000 0.896 14 L HN 0.228 nan 8.230 nan 0.000 0.432 15 R N -0.168 120.331 120.500 -0.002 0.000 2.081 15 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 15 R C 2.138 178.435 176.300 -0.005 0.000 1.131 15 R CA 1.351 57.446 56.100 -0.010 0.000 0.960 15 R CB -0.239 30.048 30.300 -0.022 0.000 0.856 15 R HN 0.472 nan 8.270 nan 0.000 0.436 16 E N 0.592 120.790 120.200 -0.003 0.000 2.072 16 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 16 E C 1.873 178.475 176.600 0.003 0.000 0.985 16 E CA 0.949 57.349 56.400 -0.001 0.000 0.801 16 E CB 0.043 29.742 29.700 -0.000 0.000 0.750 16 E HN 0.290 nan 8.360 nan 0.000 0.452 17 L N 0.540 121.767 121.223 0.006 0.000 2.509 17 L HA 0.056 4.396 4.340 -0.000 0.000 0.222 17 L C 0.428 177.304 176.870 0.009 0.000 1.123 17 L CA 0.307 55.152 54.840 0.008 0.000 0.856 17 L CB -0.007 42.059 42.059 0.011 0.000 0.985 17 L HN 0.046 nan 8.230 nan 0.000 0.456 18 N N 0.549 119.255 118.700 0.009 0.000 2.752 18 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 18 N C -1.995 173.520 175.510 0.009 0.000 1.562 18 N CA -0.734 52.323 53.050 0.012 0.000 0.788 18 N CB 1.167 39.664 38.487 0.016 0.000 1.192 18 N HN -0.007 nan 8.380 nan 0.000 0.503 19 P HA -0.055 nan 4.420 nan 0.000 0.225 19 P C 0.255 177.560 177.300 0.009 0.000 1.148 19 P CA 1.058 64.161 63.100 0.005 0.000 0.779 19 P CB 0.577 32.280 31.700 0.004 0.000 0.780 20 D N -1.071 119.339 120.400 0.016 0.000 2.350 20 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 20 D C 1.102 177.422 176.300 0.032 0.000 1.031 20 D CA 0.379 54.393 54.000 0.024 0.000 0.861 20 D CB -0.004 40.812 40.800 0.026 0.000 0.926 20 D HN 0.276 nan 8.370 nan 0.000 0.520 21 M N 0.434 120.051 119.600 0.028 0.000 2.255 21 M HA 0.135 4.615 4.480 -0.000 0.000 0.336 21 M C -0.133 176.181 176.300 0.023 0.000 1.135 21 M CA -0.317 55.006 55.300 0.037 0.000 1.145 21 M CB 1.092 33.713 32.600 0.035 0.000 1.473 21 M HN -0.334 nan 8.290 nan 0.000 0.462 22 D N 2.777 123.204 120.400 0.044 0.000 2.454 22 D HA 0.316 4.956 4.640 -0.000 0.000 0.225 22 D C -1.123 175.162 176.300 -0.025 0.000 1.081 22 D CA -0.311 53.696 54.000 0.013 0.000 0.864 22 D CB 0.552 41.426 40.800 0.124 0.000 1.040 22 D HN 0.246 nan 8.370 nan 0.000 0.517 23 I N 4.478 124.962 120.570 -0.143 0.000 2.315 23 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 23 I C 0.323 176.274 176.117 -0.276 0.000 1.006 23 I CA -0.418 60.813 61.300 -0.116 0.000 1.265 23 I CB 0.732 38.696 38.000 -0.060 0.000 1.387 23 I HN 0.408 nan 8.210 nan 0.000 0.475 24 H N 6.246 125.286 119.070 -0.050 0.000 2.690 24 H HA 0.551 5.107 4.556 -0.000 0.000 0.368 24 H C -0.707 174.586 175.328 -0.058 0.000 1.150 24 H CA -0.665 55.343 56.048 -0.067 0.000 1.174 24 H CB 3.183 32.850 29.762 -0.158 0.000 1.684 24 H HN 0.399 nan 8.280 nan 0.000 0.538 25 I N 2.034 122.668 120.570 0.108 0.000 2.371 25 I HA 0.118 4.288 4.170 -0.000 0.000 0.282 25 I C 0.251 176.408 176.117 0.066 0.000 1.031 25 I CA -0.086 61.261 61.300 0.079 0.000 1.180 25 I CB 1.128 39.181 38.000 0.088 0.000 1.336 25 I HN 0.252 nan 8.210 nan 0.000 0.467 26 S N 2.849 118.556 115.700 0.011 0.000 2.621 26 S HA 0.398 4.868 4.470 -0.000 0.000 0.302 26 S C 0.894 175.504 174.600 0.017 0.000 1.093 26 S CA -0.440 57.743 58.200 -0.028 0.000 1.017 26 S CB 1.914 64.984 63.200 -0.218 0.000 1.077 26 S HN 0.511 nan 8.310 nan 0.000 0.517 27 S N 1.154 116.871 115.700 0.027 0.000 2.527 27 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 27 S C 0.402 175.011 174.600 0.015 0.000 0.985 27 S CA 0.244 58.468 58.200 0.041 0.000 0.921 27 S CB 0.021 63.247 63.200 0.043 0.000 0.772 27 S HN 0.776 nan 8.310 nan 0.000 0.529 28 T N 2.737 117.296 114.554 0.007 0.000 2.856 28 T HA 0.167 4.517 4.350 -0.000 0.000 0.292 28 T C -0.358 174.310 174.700 -0.052 0.000 0.980 28 T CA -0.561 61.551 62.100 0.020 0.000 1.091 28 T CB 1.006 69.969 68.868 0.158 0.000 0.936 28 T HN 0.050 nan 8.240 nan 0.000 0.503 29 D N 1.755 122.113 120.400 -0.070 0.000 2.417 29 D HA 0.186 4.825 4.640 -0.000 0.000 0.250 29 D C 1.059 177.309 176.300 -0.084 0.000 1.166 29 D CA -0.399 53.522 54.000 -0.132 0.000 0.881 29 D CB 0.840 41.569 40.800 -0.119 0.000 1.164 29 D HN 0.553 nan 8.370 nan 0.000 0.467 30 A N 4.585 127.329 122.820 -0.126 0.000 2.225 30 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 30 A C 1.936 179.483 177.584 -0.061 0.000 1.164 30 A CA 1.237 53.224 52.037 -0.083 0.000 0.710 30 A CB -0.390 18.548 19.000 -0.103 0.000 0.780 30 A HN 0.674 nan 8.150 nan 0.000 0.473 31 K N -0.094 120.257 120.400 -0.082 0.000 2.217 31 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 31 K C 1.426 177.992 176.600 -0.056 0.000 1.051 31 K CA 1.640 57.875 56.287 -0.087 0.000 0.952 31 K CB -0.047 32.395 32.500 -0.098 0.000 0.736 31 K HN 0.477 nan 8.250 nan 0.000 0.453 32 V N -2.471 117.423 119.914 -0.033 0.000 3.612 32 V HA 0.192 4.312 4.120 -0.000 0.000 0.268 32 V C 0.489 176.570 176.094 -0.021 0.000 1.365 32 V CA -0.688 61.596 62.300 -0.026 0.000 1.044 32 V CB -0.832 30.972 31.823 -0.031 0.000 0.820 32 V HN 0.143 nan 8.190 nan 0.000 0.444 33 Y N 2.296 122.515 120.300 -0.135 0.000 2.904 33 Y HA 0.310 4.860 4.550 -0.000 0.000 0.336 33 Y C 0.163 175.920 175.900 -0.239 0.000 1.263 33 Y CA 0.335 58.332 58.100 -0.172 0.000 1.547 33 Y CB 0.240 38.590 38.460 -0.185 0.000 1.272 33 Y HN 0.288 nan 8.280 nan 0.000 0.596 34 I N 9.214 129.305 120.570 -0.798 0.000 2.437 34 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 34 I C -2.277 173.320 176.117 -0.867 0.000 1.028 34 I CA -2.075 58.814 61.300 -0.685 0.000 1.142 34 I CB 1.158 38.949 38.000 -0.348 0.000 1.266 34 I HN 0.517 nan 8.210 nan 0.000 0.461 35 P HA 0.196 nan 4.420 nan 0.000 0.274 35 P C -0.231 176.929 177.300 -0.233 0.000 1.237 35 P CA -0.296 62.522 63.100 -0.470 0.000 0.793 35 P CB 0.564 32.086 31.700 -0.297 0.000 0.977 36 T N -1.487 113.014 114.554 -0.088 0.000 2.882 36 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 36 T C 0.414 175.169 174.700 0.091 0.000 0.992 36 T CA 0.068 62.176 62.100 0.014 0.000 1.076 36 T CB 0.546 69.414 68.868 0.001 0.000 0.961 36 T HN 0.857 nan 8.240 nan 0.000 0.490 37 G N 2.039 110.922 108.800 0.138 0.000 2.746 37 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 37 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 37 G C -0.250 174.789 174.900 0.233 0.000 1.350 37 G CA -0.319 44.867 45.100 0.144 0.000 0.837 37 G HN 0.848 nan 8.290 nan 0.000 0.564 38 Q N -0.188 119.714 119.800 0.170 0.000 2.157 38 Q HA 0.150 4.490 4.340 -0.000 0.000 0.229 38 Q C 1.279 177.378 176.000 0.164 0.000 0.827 38 Q CA 0.192 56.104 55.803 0.182 0.000 1.055 38 Q CB 0.516 29.291 28.738 0.063 0.000 1.157 38 Q HN 0.802 nan 8.270 nan 0.000 0.482 39 Q N -0.830 119.064 119.800 0.158 0.000 2.471 39 Q HA 0.309 4.649 4.340 -0.000 0.000 0.223 39 Q C -0.184 175.910 176.000 0.157 0.000 1.045 39 Q CA -0.495 55.385 55.803 0.128 0.000 0.956 39 Q CB 0.802 29.602 28.738 0.103 0.000 1.249 39 Q HN -0.107 nan 8.270 nan 0.000 0.549 40 V N 2.203 122.191 119.914 0.125 0.000 2.479 40 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 40 V C -0.048 176.124 176.094 0.130 0.000 1.031 40 V CA 0.133 62.511 62.300 0.130 0.000 1.038 40 V CB 0.592 32.472 31.823 0.096 0.000 0.981 40 V HN 0.808 nan 8.190 nan 0.000 0.478 41 T N 5.076 119.719 114.554 0.147 0.000 2.823 41 T HA 0.633 4.982 4.350 -0.000 0.000 0.279 41 T C -0.410 174.355 174.700 0.108 0.000 0.998 41 T CA -0.409 61.777 62.100 0.145 0.000 0.994 41 T CB 1.691 70.649 68.868 0.150 0.000 0.960 41 T HN 0.374 nan 8.240 nan 0.000 0.448 42 V N 4.450 124.422 119.914 0.098 0.000 2.525 42 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 42 V C -0.555 175.560 176.094 0.034 0.000 1.034 42 V CA -0.873 61.462 62.300 0.059 0.000 0.863 42 V CB 1.644 33.499 31.823 0.053 0.000 0.999 42 V HN 0.723 nan 8.190 nan 0.000 0.423 43 L N 5.547 126.759 121.223 -0.018 0.000 2.296 43 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 43 L C -0.730 176.145 176.870 0.008 0.000 1.023 43 L CA -0.586 54.219 54.840 -0.058 0.000 0.812 43 L CB 1.687 43.632 42.059 -0.189 0.000 1.223 43 L HN 0.415 nan 8.230 nan 0.000 0.421 44 I N 2.447 123.041 120.570 0.039 0.000 2.392 44 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 44 I C -0.334 175.860 176.117 0.129 0.000 0.985 44 I CA -0.309 61.035 61.300 0.073 0.000 1.221 44 I CB 1.156 39.191 38.000 0.059 0.000 1.366 44 I HN 0.602 nan 8.210 nan 0.000 0.467 45 H N 5.295 124.376 119.070 0.018 0.000 2.894 45 H HA 0.352 4.908 4.556 -0.000 0.000 0.367 45 H C -1.567 173.803 175.328 0.071 0.000 1.144 45 H CA -0.603 55.461 56.048 0.027 0.000 1.180 45 H CB 1.588 31.343 29.762 -0.012 0.000 1.758 45 H HN 0.435 nan 8.280 nan 0.000 0.541 46 Y N 5.189 125.131 120.300 -0.596 0.000 2.425 46 Y HA 0.266 4.816 4.550 -0.000 0.000 0.347 46 Y C 0.033 175.557 175.900 -0.627 0.000 0.976 46 Y CA -0.682 57.148 58.100 -0.449 0.000 1.190 46 Y CB 0.163 38.440 38.460 -0.305 0.000 1.136 46 Y HN 0.822 nan 8.280 nan 0.000 0.517 47 C N 3.788 122.669 119.300 -0.699 0.000 2.492 47 C HA 0.567 5.027 4.460 -0.000 0.000 0.279 47 C C 1.238 175.781 174.990 -0.745 0.000 1.335 47 C CA 0.912 59.623 59.018 -0.512 0.000 1.734 47 C CB -1.133 26.499 27.740 -0.180 0.000 2.027 47 C HN 1.159 nan 8.230 nan 0.000 0.496 48 G N -0.896 107.216 108.800 -1.147 0.000 2.362 48 G HA2 0.385 4.345 3.960 -0.000 0.000 0.288 48 G HA3 0.385 4.345 3.960 -0.000 0.000 0.288 48 G C -1.386 173.338 174.900 -0.293 0.000 1.305 48 G CA -0.174 44.456 45.100 -0.784 0.000 0.910 48 G HN 0.198 nan 8.290 nan 0.000 0.518 49 S N -1.894 113.724 115.700 -0.138 0.000 2.627 49 S HA 0.836 5.306 4.470 -0.000 0.000 0.283 49 S C -0.769 173.652 174.600 -0.298 0.000 1.127 49 S CA -0.617 57.442 58.200 -0.235 0.000 0.863 49 S CB 2.122 65.078 63.200 -0.407 0.000 1.121 49 S HN 1.134 nan 8.310 nan 0.000 0.479 50 V N 2.056 121.737 119.914 -0.388 0.000 2.656 50 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 50 V C -1.575 174.259 176.094 -0.433 0.000 1.051 50 V CA -0.566 61.581 62.300 -0.255 0.000 0.893 50 V CB 1.360 33.118 31.823 -0.109 0.000 0.999 50 V HN 0.802 nan 8.190 nan 0.000 0.426 51 F N 2.663 122.601 119.950 -0.021 0.000 2.467 51 F HA 0.761 5.288 4.527 0.000 0.000 0.336 51 F C 0.643 176.443 175.800 -0.001 0.000 1.123 51 F CA -0.535 57.455 58.000 -0.016 0.000 0.964 51 F CB 1.702 40.672 39.000 -0.050 0.000 1.136 51 F HN 0.573 nan 8.300 nan 0.000 0.447 52 A N 2.833 125.754 122.820 0.169 0.000 2.322 52 A HA 0.397 4.716 4.320 -0.000 0.000 0.269 52 A C 0.042 177.701 177.584 0.125 0.000 1.094 52 A CA -0.617 51.487 52.037 0.112 0.000 0.807 52 A CB 0.209 19.254 19.000 0.075 0.000 1.047 52 A HN 0.813 nan 8.150 nan 0.000 0.487 53 E N 1.227 121.478 120.200 0.086 0.000 2.418 53 E HA 0.216 4.566 4.350 -0.000 0.000 0.261 53 E C -2.241 174.402 176.600 0.072 0.000 1.070 53 E CA -1.202 55.241 56.400 0.071 0.000 0.931 53 E CB -0.162 29.567 29.700 0.049 0.000 0.954 53 E HN 0.410 nan 8.360 nan 0.000 0.439 54 P HA -0.043 nan 4.420 nan 0.000 0.268 54 P C -0.546 176.780 177.300 0.043 0.000 1.205 54 P CA 0.236 63.372 63.100 0.060 0.000 0.771 54 P CB 0.415 32.146 31.700 0.051 0.000 0.858 55 E N 1.825 122.047 120.200 0.038 0.000 2.445 55 E HA -0.143 4.207 4.350 -0.000 0.000 0.204 55 E C 0.074 176.687 176.600 0.022 0.000 1.194 55 E CA 0.059 56.476 56.400 0.029 0.000 0.950 55 E CB -0.849 28.866 29.700 0.026 0.000 0.976 55 E HN 0.373 nan 8.360 nan 0.000 0.519 56 N N 1.018 119.731 118.700 0.022 0.000 2.746 56 N HA -0.139 4.600 4.740 -0.000 0.000 0.250 56 N C -1.230 174.287 175.510 0.013 0.000 1.055 56 N CA 1.270 54.330 53.050 0.016 0.000 0.699 56 N CB -1.261 37.235 38.487 0.015 0.000 0.919 56 N HN 0.384 nan 8.380 nan 0.000 0.548 57 T N -4.013 110.548 114.554 0.012 0.000 2.888 57 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 57 T C 0.704 175.407 174.700 0.005 0.000 1.063 57 T CA -0.619 61.485 62.100 0.008 0.000 1.010 57 T CB 1.154 70.026 68.868 0.007 0.000 1.214 57 T HN -0.135 nan 8.240 nan 0.000 0.533 58 D N 0.732 121.133 120.400 0.001 0.000 2.403 58 D HA 0.232 4.872 4.640 -0.000 0.000 0.227 58 D C 0.631 176.928 176.300 -0.005 0.000 0.995 58 D CA 0.692 54.691 54.000 -0.002 0.000 0.928 58 D CB -0.315 40.483 40.800 -0.004 0.000 0.887 58 D HN 0.805 nan 8.370 nan 0.000 0.529 59 A N -0.476 122.340 122.820 -0.006 0.000 2.365 59 A HA 0.493 4.813 4.320 -0.000 0.000 0.318 59 A C 0.002 177.583 177.584 -0.006 0.000 1.091 59 A CA -0.639 51.390 52.037 -0.013 0.000 0.763 59 A CB 1.216 20.202 19.000 -0.024 0.000 1.248 59 A HN -0.077 nan 8.150 nan 0.000 0.442 60 T N 2.339 116.888 114.554 -0.009 0.000 3.185 60 T HA 0.390 4.739 4.350 -0.000 0.000 0.287 60 T C -0.342 174.359 174.700 0.002 0.000 1.051 60 T CA 0.238 62.347 62.100 0.015 0.000 1.051 60 T CB -0.776 68.112 68.868 0.033 0.000 1.034 60 T HN 0.401 nan 8.240 nan 0.000 0.685 61 V N 4.743 124.672 119.914 0.026 0.000 2.444 61 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 61 V C -0.219 175.943 176.094 0.112 0.000 1.022 61 V CA -0.841 61.476 62.300 0.028 0.000 0.850 61 V CB 1.722 33.544 31.823 -0.002 0.000 0.992 61 V HN 0.699 nan 8.190 nan 0.000 0.426 62 Q N 3.696 123.628 119.800 0.220 0.000 2.337 62 Q HA 0.496 4.836 4.340 -0.000 0.000 0.270 62 Q C -0.980 175.188 176.000 0.281 0.000 1.043 62 Q CA -0.842 55.122 55.803 0.269 0.000 0.794 62 Q CB 3.061 32.006 28.738 0.345 0.000 1.281 62 Q HN 0.580 nan 8.270 nan 0.000 0.446 63 K N 1.964 122.470 120.400 0.177 0.000 2.350 63 K HA 0.078 4.398 4.320 -0.000 0.000 0.279 63 K C -0.345 176.306 176.600 0.086 0.000 1.027 63 K CA 0.082 56.434 56.287 0.108 0.000 0.969 63 K CB 0.729 33.257 32.500 0.046 0.000 0.954 63 K HN 0.417 nan 8.250 nan 0.000 0.474 64 Q N 3.644 123.447 119.800 0.004 0.000 2.333 64 Q HA 0.263 4.603 4.340 -0.000 0.000 0.268 64 Q C -1.638 174.231 176.000 -0.218 0.000 1.007 64 Q CA -0.925 54.745 55.803 -0.220 0.000 0.810 64 Q CB 1.107 29.740 28.738 -0.174 0.000 1.264 64 Q HN 0.394 nan 8.270 nan 0.000 0.452 65 L N 6.259 127.324 121.223 -0.263 0.000 2.255 65 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 65 L C -1.184 175.578 176.870 -0.181 0.000 1.046 65 L CA -0.089 54.643 54.840 -0.181 0.000 0.816 65 L CB 0.874 42.857 42.059 -0.126 0.000 1.197 65 L HN 0.633 nan 8.230 nan 0.000 0.427 66 I N 5.251 125.751 120.570 -0.117 0.000 2.365 66 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 66 I C 0.253 176.372 176.117 0.004 0.000 1.004 66 I CA -0.456 60.830 61.300 -0.024 0.000 1.311 66 I CB 0.817 38.812 38.000 -0.009 0.000 1.401 66 I HN 0.487 nan 8.210 nan 0.000 0.491 67 R N 6.563 127.072 120.500 0.015 0.000 2.338 67 R HA 0.739 5.078 4.340 -0.000 0.000 0.317 67 R C -1.053 175.257 176.300 0.016 0.000 0.968 67 R CA -0.670 55.424 56.100 -0.010 0.000 0.849 67 R CB 1.843 32.108 30.300 -0.060 0.000 1.128 67 R HN 0.562 nan 8.270 nan 0.000 0.448 68 I N 1.598 122.193 120.570 0.042 0.000 2.533 68 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 68 I C -0.239 175.914 176.117 0.060 0.000 1.056 68 I CA -0.498 60.838 61.300 0.060 0.000 1.057 68 I CB 2.376 40.419 38.000 0.073 0.000 1.240 68 I HN 0.632 nan 8.210 nan 0.000 0.423 69 S N 4.581 120.328 115.700 0.079 0.000 2.578 69 S HA 0.917 5.387 4.470 -0.000 0.000 0.301 69 S C -0.617 174.032 174.600 0.081 0.000 1.091 69 S CA -0.683 57.566 58.200 0.082 0.000 1.032 69 S CB 2.201 65.453 63.200 0.087 0.000 1.064 69 S HN 0.739 nan 8.310 nan 0.000 0.508 70 A N 1.945 124.806 122.820 0.067 0.000 2.375 70 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 70 A C -0.346 177.273 177.584 0.059 0.000 1.160 70 A CA -0.700 51.373 52.037 0.059 0.000 0.747 70 A CB 0.867 19.901 19.000 0.057 0.000 1.170 70 A HN 0.775 nan 8.150 nan 0.000 0.458 71 T N 2.564 117.145 114.554 0.044 0.000 2.770 71 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 71 T C 0.258 174.994 174.700 0.060 0.000 0.988 71 T CA -0.411 61.717 62.100 0.047 0.000 0.957 71 T CB 1.091 69.961 68.868 0.004 0.000 0.930 71 T HN 1.174 nan 8.240 nan 0.000 0.443 72 V N 2.346 122.322 119.914 0.104 0.000 2.498 72 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 72 V C -0.283 175.896 176.094 0.142 0.000 1.048 72 V CA -0.568 61.807 62.300 0.124 0.000 0.967 72 V CB 0.247 32.157 31.823 0.145 0.000 0.988 72 V HN 0.830 nan 8.190 nan 0.000 0.473 73 I N 5.270 125.925 120.570 0.143 0.000 2.466 73 I HA 0.582 4.752 4.170 -0.000 0.000 0.279 73 I C -0.882 175.415 176.117 0.299 0.000 1.033 73 I CA -0.505 60.899 61.300 0.173 0.000 1.123 73 I CB 1.733 39.770 38.000 0.060 0.000 1.237 73 I HN 0.475 nan 8.210 nan 0.000 0.460 74 V N 7.221 127.358 119.914 0.372 0.000 2.760 74 V HA 0.320 4.440 4.120 -0.000 0.000 0.309 74 V C -1.900 174.345 176.094 0.251 0.000 1.077 74 V CA -1.310 61.194 62.300 0.339 0.000 0.910 74 V CB 2.241 34.188 31.823 0.205 0.000 1.008 74 V HN 0.365 nan 8.190 nan 0.000 0.424 75 P HA -0.110 nan 4.420 nan 0.000 0.214 75 P C 0.159 177.417 177.300 -0.069 0.000 1.163 75 P CA 1.241 64.193 63.100 -0.248 0.000 0.883 75 P CB 0.234 31.736 31.700 -0.331 0.000 0.788 76 Q N -0.966 118.828 119.800 -0.009 0.000 2.256 76 Q HA 0.182 4.521 4.340 -0.000 0.000 0.254 76 Q C 1.007 177.050 176.000 0.071 0.000 0.916 76 Q CA -0.494 55.321 55.803 0.020 0.000 0.932 76 Q CB 1.226 29.968 28.738 0.007 0.000 1.207 76 Q HN -0.031 nan 8.270 nan 0.000 0.426 77 I N 2.579 123.200 120.570 0.084 0.000 2.194 77 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 77 I C 2.203 178.373 176.117 0.089 0.000 1.093 77 I CA 2.318 63.697 61.300 0.131 0.000 1.355 77 I CB -0.166 37.901 38.000 0.112 0.000 1.046 77 I HN 0.787 nan 8.210 nan 0.000 0.413 78 S N -0.693 115.034 115.700 0.044 0.000 2.402 78 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 78 S C 1.776 176.386 174.600 0.016 0.000 1.021 78 S CA 1.260 59.470 58.200 0.017 0.000 0.974 78 S CB -0.620 62.585 63.200 0.008 0.000 0.800 78 S HN 0.501 nan 8.310 nan 0.000 0.484 79 D N 1.985 122.406 120.400 0.035 0.000 2.224 79 D HA 0.174 4.814 4.640 -0.000 0.000 0.205 79 D C 2.202 178.535 176.300 0.055 0.000 0.965 79 D CA 1.129 55.153 54.000 0.041 0.000 0.852 79 D CB -0.407 40.422 40.800 0.049 0.000 0.947 79 D HN 0.576 nan 8.370 nan 0.000 0.494 80 A N 0.816 123.688 122.820 0.086 0.000 1.930 80 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 80 A C 2.309 179.889 177.584 -0.006 0.000 1.175 80 A CA 0.681 52.791 52.037 0.122 0.000 0.627 80 A CB -0.513 18.656 19.000 0.281 0.000 0.815 80 A HN 0.144 nan 8.150 nan 0.000 0.443 81 I N -0.060 120.455 120.570 -0.092 0.000 2.202 81 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 81 I C 2.053 178.110 176.117 -0.100 0.000 1.091 81 I CA 1.032 62.214 61.300 -0.197 0.000 1.368 81 I CB -0.483 37.404 38.000 -0.188 0.000 1.058 81 I HN 0.265 nan 8.210 nan 0.000 0.410 82 N N 1.348 120.020 118.700 -0.047 0.000 2.149 82 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 82 N C 1.854 177.357 175.510 -0.012 0.000 1.019 82 N CA 1.721 54.757 53.050 -0.024 0.000 0.857 82 N CB -0.403 38.081 38.487 -0.006 0.000 0.997 82 N HN 0.375 nan 8.380 nan 0.000 0.426 83 A N 0.509 123.330 122.820 0.002 0.000 1.930 83 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 83 A C 2.222 179.813 177.584 0.013 0.000 1.175 83 A CA 0.744 52.794 52.037 0.021 0.000 0.627 83 A CB -0.545 18.485 19.000 0.050 0.000 0.815 83 A HN 0.195 nan 8.150 nan 0.000 0.443 84 L N 0.111 121.326 121.223 -0.014 0.000 2.056 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 84 L C 1.611 178.470 176.870 -0.019 0.000 1.078 84 L CA 2.262 57.090 54.840 -0.021 0.000 0.749 84 L CB -0.621 41.380 42.059 -0.097 0.000 0.901 84 L HN 0.318 nan 8.230 nan 0.000 0.433 85 D N -0.923 119.457 120.400 -0.033 0.000 2.149 85 D HA -0.154 4.485 4.640 -0.000 0.000 0.198 85 D C 2.295 178.593 176.300 -0.004 0.000 0.990 85 D CA 0.812 54.799 54.000 -0.021 0.000 0.839 85 D CB -0.104 40.681 40.800 -0.026 0.000 0.948 85 D HN 0.180 nan 8.370 nan 0.000 0.460 86 R N 0.163 120.664 120.500 0.001 0.000 2.081 86 R HA -0.040 4.299 4.340 -0.000 0.000 0.235 86 R C 2.435 178.745 176.300 0.016 0.000 1.131 86 R CA 0.524 56.630 56.100 0.010 0.000 0.960 86 R CB -0.645 29.663 30.300 0.014 0.000 0.856 86 R HN 0.328 nan 8.270 nan 0.000 0.436 87 L N 0.522 121.757 121.223 0.020 0.000 2.056 87 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 87 L C 2.766 179.652 176.870 0.027 0.000 1.078 87 L CA 1.562 56.419 54.840 0.028 0.000 0.749 87 L CB -0.650 41.431 42.059 0.037 0.000 0.901 87 L HN 0.213 nan 8.230 nan 0.000 0.433 88 R N 0.958 121.471 120.500 0.022 0.000 2.096 88 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 88 R C 2.332 178.644 176.300 0.021 0.000 1.127 88 R CA 1.707 57.821 56.100 0.023 0.000 0.968 88 R CB -0.492 29.817 30.300 0.015 0.000 0.861 88 R HN 0.216 nan 8.270 nan 0.000 0.440 89 R N 0.560 121.069 120.500 0.015 0.000 2.115 89 R HA 0.025 4.365 4.340 -0.000 0.000 0.226 89 R C 1.714 178.025 176.300 0.019 0.000 1.100 89 R CA 1.646 57.754 56.100 0.014 0.000 0.980 89 R CB 0.042 30.347 30.300 0.009 0.000 0.875 89 R HN 0.279 nan 8.270 nan 0.000 0.445 90 S N 0.131 115.844 115.700 0.021 0.000 2.395 90 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 90 S C 1.627 176.244 174.600 0.028 0.000 1.027 90 S CA 0.750 58.963 58.200 0.022 0.000 0.965 90 S CB 0.124 63.337 63.200 0.022 0.000 0.812 90 S HN 0.279 nan 8.310 nan 0.000 0.482 91 L N 0.445 121.689 121.223 0.034 0.000 2.425 91 L HA 0.288 4.628 4.340 -0.000 0.000 0.215 91 L C 1.412 178.315 176.870 0.055 0.000 1.065 91 L CA -0.097 54.768 54.840 0.042 0.000 0.842 91 L CB -0.682 41.404 42.059 0.045 0.000 1.033 91 L HN 0.254 nan 8.230 nan 0.000 0.474 92 G N -0.125 108.708 108.800 0.055 0.000 2.202 92 G HA2 0.296 4.256 3.960 -0.000 0.000 0.251 92 G HA3 0.296 4.256 3.960 -0.000 0.000 0.251 92 G C 1.117 176.063 174.900 0.076 0.000 1.219 92 G CA 0.491 45.633 45.100 0.069 0.000 0.943 92 G HN 0.482 nan 8.290 nan 0.000 0.465 93 G N 1.721 110.592 108.800 0.119 0.000 2.179 93 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 93 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 93 G C 0.691 175.643 174.900 0.087 0.000 0.977 93 G CA 0.454 45.627 45.100 0.122 0.000 0.641 93 G HN 1.691 nan 8.290 nan 0.000 0.533 94 I N -1.445 119.166 120.570 0.067 0.000 2.779 94 I HA 0.633 4.802 4.170 -0.000 0.000 0.285 94 I C 0.172 176.309 176.117 0.032 0.000 1.134 94 I CA -0.783 60.543 61.300 0.043 0.000 1.398 94 I CB 0.662 38.682 38.000 0.034 0.000 1.404 94 I HN -0.083 nan 8.210 nan 0.000 0.587 95 E N 5.809 126.022 120.200 0.021 0.000 2.313 95 E HA 0.480 4.830 4.350 -0.000 0.000 0.276 95 E C -0.752 175.847 176.600 -0.002 0.000 1.031 95 E CA -0.371 56.033 56.400 0.006 0.000 0.857 95 E CB 1.817 31.521 29.700 0.006 0.000 1.040 95 E HN 0.535 nan 8.360 nan 0.000 0.408 96 L N 4.087 125.301 121.223 -0.016 0.000 2.346 96 L HA 0.362 4.702 4.340 -0.000 0.000 0.276 96 L C -2.151 174.704 176.870 -0.024 0.000 1.006 96 L CA -2.281 52.547 54.840 -0.021 0.000 0.817 96 L CB 2.009 44.047 42.059 -0.034 0.000 1.272 96 L HN 0.210 nan 8.230 nan 0.000 0.421 97 P HA -0.007 nan 4.420 nan 0.000 0.263 97 P C -0.605 176.680 177.300 -0.026 0.000 1.195 97 P CA 0.332 63.422 63.100 -0.018 0.000 0.762 97 P CB 0.525 32.218 31.700 -0.012 0.000 0.799 98 D N -0.654 119.732 120.400 -0.023 0.000 3.076 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.218 98 D C -0.275 176.006 176.300 -0.032 0.000 1.156 98 D CA 0.743 54.729 54.000 -0.024 0.000 0.921 98 D CB -1.878 38.910 40.800 -0.019 0.000 1.113 98 D HN 0.378 nan 8.370 nan 0.000 0.418 99 C N 1.262 120.537 119.300 -0.043 0.000 2.370 99 C HA 0.257 4.717 4.460 -0.000 0.000 0.354 99 C C 1.608 176.558 174.990 -0.067 0.000 1.218 99 C CA -0.345 58.635 59.018 -0.064 0.000 2.154 99 C CB 1.380 29.071 27.740 -0.082 0.000 2.391 99 C HN 0.275 nan 8.230 nan 0.000 0.540 100 D N 0.453 120.803 120.400 -0.085 0.000 2.340 100 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 100 D C 0.480 176.723 176.300 -0.095 0.000 1.039 100 D CA 0.173 54.127 54.000 -0.076 0.000 0.866 100 D CB 0.068 40.828 40.800 -0.066 0.000 0.913 100 D HN 0.789 nan 8.370 nan 0.000 0.523 101 R N -2.458 117.959 120.500 -0.139 0.000 2.728 101 R HA 0.607 4.947 4.340 -0.000 0.000 0.274 101 R C -3.233 172.974 176.300 -0.155 0.000 1.030 101 R CA -1.643 54.366 56.100 -0.153 0.000 0.876 101 R CB -0.149 29.984 30.300 -0.278 0.000 1.259 101 R HN -0.269 nan 8.270 nan 0.000 0.468 102 P HA 0.070 nan 4.420 nan 0.000 0.273 102 P C -0.599 176.668 177.300 -0.054 0.000 1.250 102 P CA -0.680 62.419 63.100 -0.001 0.000 0.793 102 P CB 0.442 32.221 31.700 0.133 0.000 1.011 103 L N 1.339 122.583 121.223 0.035 0.000 2.455 103 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 103 L C -0.882 176.153 176.870 0.274 0.000 1.174 103 L CA 0.017 54.897 54.840 0.067 0.000 0.869 103 L CB -0.047 42.050 42.059 0.062 0.000 1.130 103 L HN 0.260 nan 8.230 nan 0.000 0.474 104 W N 5.692 126.995 121.300 0.005 0.000 2.632 104 W HA 0.472 5.132 4.660 -0.000 0.000 0.328 104 W C -0.658 175.866 176.519 0.008 0.000 1.044 104 W CA -1.085 56.263 57.345 0.005 0.000 1.225 104 W CB 1.302 30.764 29.460 0.003 0.000 1.396 104 W HN 0.303 nan 8.180 nan 0.000 0.499 105 L N 2.369 123.706 121.223 0.190 0.000 2.397 105 L HA 0.195 4.535 4.340 -0.000 0.000 0.271 105 L C 1.233 178.162 176.870 0.098 0.000 1.148 105 L CA 0.110 55.015 54.840 0.108 0.000 0.825 105 L CB 1.074 43.164 42.059 0.052 0.000 1.117 105 L HN 0.614 nan 8.230 nan 0.000 0.456 106 E N 0.850 121.103 120.200 0.087 0.000 2.357 106 E HA 0.086 4.436 4.350 -0.000 0.000 0.202 106 E C -0.203 176.428 176.600 0.050 0.000 0.855 106 E CA 0.386 56.831 56.400 0.075 0.000 1.048 106 E CB 0.889 30.639 29.700 0.084 0.000 1.037 106 E HN 0.748 nan 8.360 nan 0.000 0.499 107 S N -0.657 115.076 115.700 0.054 0.000 2.595 107 S HA 0.431 4.900 4.470 -0.000 0.000 0.270 107 S C -1.288 173.352 174.600 0.067 0.000 1.145 107 S CA -1.058 57.174 58.200 0.053 0.000 0.825 107 S CB 1.765 64.995 63.200 0.050 0.000 1.107 107 S HN 0.105 nan 8.310 nan 0.000 0.461 108 E N 0.363 120.611 120.200 0.080 0.000 2.248 108 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 108 E C -1.282 175.415 176.600 0.160 0.000 0.877 108 E CA -0.799 55.672 56.400 0.119 0.000 0.759 108 E CB 2.248 32.010 29.700 0.103 0.000 1.182 108 E HN 0.591 nan 8.360 nan 0.000 0.418 109 K N 2.862 123.386 120.400 0.206 0.000 2.525 109 K HA 0.197 4.517 4.320 -0.000 0.000 0.254 109 K C -1.755 174.943 176.600 0.163 0.000 0.934 109 K CA -0.762 55.631 56.287 0.177 0.000 0.802 109 K CB 1.496 34.046 32.500 0.083 0.000 1.295 109 K HN 0.529 nan 8.250 nan 0.000 0.433 110 Y N 6.147 126.407 120.300 -0.066 0.000 2.436 110 Y HA 0.122 4.672 4.550 -0.000 0.000 0.336 110 Y C 0.625 176.367 175.900 -0.262 0.000 1.049 110 Y CA -0.183 57.639 58.100 -0.462 0.000 1.294 110 Y CB 0.508 38.701 38.460 -0.445 0.000 1.179 110 Y HN 0.604 nan 8.280 nan 0.000 0.520 111 I N 4.348 124.441 120.570 -0.796 0.000 2.628 111 I HA 0.255 4.425 4.170 -0.000 0.000 0.255 111 I C 1.260 176.947 176.117 -0.716 0.000 1.119 111 I CA 1.362 62.331 61.300 -0.551 0.000 1.448 111 I CB -0.966 36.840 38.000 -0.324 0.000 1.133 111 I HN 0.794 nan 8.210 nan 0.000 0.438 112 G N 0.419 108.532 108.800 -1.145 0.000 2.327 112 G HA2 0.069 4.029 3.960 -0.000 0.000 0.291 112 G HA3 0.069 4.029 3.960 -0.000 0.000 0.291 112 G C -1.461 173.225 174.900 -0.357 0.000 1.290 112 G CA -0.251 44.422 45.100 -0.711 0.000 0.857 112 G HN 0.005 nan 8.290 nan 0.000 0.520 113 D N -0.310 120.059 120.400 -0.051 0.000 2.740 113 D HA 0.550 5.190 4.640 -0.000 0.000 0.301 113 D C 0.921 177.262 176.300 0.067 0.000 1.408 113 D CA 0.607 54.650 54.000 0.071 0.000 0.808 113 D CB 0.262 41.151 40.800 0.148 0.000 1.128 113 D HN 0.761 nan 8.370 nan 0.000 0.465 114 A N 0.499 123.343 122.820 0.040 0.000 2.511 114 A HA 0.472 4.791 4.320 -0.000 0.000 0.242 114 A C 1.517 179.174 177.584 0.121 0.000 1.069 114 A CA 0.408 52.475 52.037 0.051 0.000 0.763 114 A CB -0.098 18.908 19.000 0.011 0.000 1.001 114 A HN 1.069 nan 8.150 nan 0.000 0.498 115 A N 2.959 125.840 122.820 0.102 0.000 2.798 115 A HA -0.195 4.125 4.320 -0.000 0.000 0.282 115 A C 0.806 178.510 177.584 0.199 0.000 1.464 115 A CA 1.095 53.220 52.037 0.146 0.000 0.844 115 A CB -2.327 16.765 19.000 0.153 0.000 1.006 115 A HN 1.919 nan 8.150 nan 0.000 0.577 116 N N -3.144 115.614 118.700 0.097 0.000 2.776 116 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 116 N C -0.675 174.711 175.510 -0.206 0.000 1.111 116 N CA 1.871 54.897 53.050 -0.040 0.000 0.711 116 N CB -1.482 36.939 38.487 -0.111 0.000 1.065 116 N HN 0.758 nan 8.380 nan 0.000 0.556 117 F N 0.245 120.211 119.950 0.027 0.000 2.507 117 F HA 0.329 4.856 4.527 -0.000 0.000 0.328 117 F C 0.713 176.543 175.800 0.050 0.000 1.136 117 F CA -0.735 57.290 58.000 0.042 0.000 0.930 117 F CB 1.165 40.187 39.000 0.037 0.000 1.166 117 F HN -0.075 nan 8.300 nan 0.000 0.436 118 C N 2.890 122.331 119.300 0.235 0.000 2.644 118 C HA 0.578 5.038 4.460 -0.000 0.000 0.417 118 C C 0.292 175.399 174.990 0.196 0.000 1.304 118 C CA -0.815 58.340 59.018 0.229 0.000 2.035 118 C CB -0.142 27.778 27.740 0.299 0.000 2.673 118 C HN 0.745 nan 8.230 nan 0.000 0.602 119 R N 1.670 122.175 120.500 0.007 0.000 2.502 119 R HA 0.531 4.871 4.340 -0.000 0.000 0.300 119 R C -1.706 174.460 176.300 -0.223 0.000 0.984 119 R CA -0.284 55.781 56.100 -0.059 0.000 0.882 119 R CB 1.187 31.406 30.300 -0.135 0.000 1.180 119 R HN 0.699 nan 8.270 nan 0.000 0.444 120 Y N 0.709 121.025 120.300 0.027 0.000 2.425 120 Y HA 0.640 5.190 4.550 -0.000 0.000 0.344 120 Y C -0.164 175.752 175.900 0.027 0.000 0.969 120 Y CA -0.826 57.305 58.100 0.052 0.000 1.052 120 Y CB 2.486 41.014 38.460 0.112 0.000 1.215 120 Y HN 0.667 nan 8.280 nan 0.000 0.451 121 A N 3.362 126.281 122.820 0.165 0.000 2.330 121 A HA 0.697 5.017 4.320 -0.000 0.000 0.327 121 A C -1.755 175.900 177.584 0.118 0.000 1.155 121 A CA -0.641 51.458 52.037 0.104 0.000 0.803 121 A CB 0.921 19.947 19.000 0.043 0.000 1.208 121 A HN 0.658 nan 8.150 nan 0.000 0.477 122 L N 2.248 123.528 121.223 0.094 0.000 2.280 122 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 122 L C -1.225 175.686 176.870 0.069 0.000 1.023 122 L CA -0.251 54.638 54.840 0.081 0.000 0.819 122 L CB 1.010 43.111 42.059 0.070 0.000 1.212 122 L HN 0.554 nan 8.230 nan 0.000 0.420 123 D N 6.057 126.496 120.400 0.066 0.000 2.210 123 D HA 0.573 5.213 4.640 -0.000 0.000 0.249 123 D C -0.349 175.992 176.300 0.067 0.000 1.078 123 D CA 0.320 54.356 54.000 0.060 0.000 0.875 123 D CB 1.535 42.365 40.800 0.051 0.000 1.175 123 D HN 0.547 nan 8.370 nan 0.000 0.440 124 M N 0.476 120.117 119.600 0.068 0.000 2.619 124 M HA 0.390 4.870 4.480 -0.000 0.000 0.297 124 M C -0.302 176.044 176.300 0.077 0.000 1.229 124 M CA -0.791 54.561 55.300 0.085 0.000 0.860 124 M CB 2.686 35.333 32.600 0.079 0.000 1.741 124 M HN 0.256 nan 8.290 nan 0.000 0.462 125 T N -0.778 113.836 114.554 0.101 0.000 2.887 125 T HA 0.941 5.291 4.350 -0.000 0.000 0.288 125 T C -0.847 173.840 174.700 -0.022 0.000 1.021 125 T CA -0.829 61.300 62.100 0.048 0.000 1.000 125 T CB 1.896 70.803 68.868 0.064 0.000 1.034 125 T HN 0.800 nan 8.240 nan 0.000 0.467 126 A N 1.370 124.144 122.820 -0.077 0.000 2.386 126 A HA 0.921 5.241 4.320 -0.000 0.000 0.308 126 A C -0.241 177.232 177.584 -0.186 0.000 1.128 126 A CA -0.932 51.020 52.037 -0.142 0.000 0.789 126 A CB 1.860 20.807 19.000 -0.088 0.000 1.325 126 A HN 1.057 nan 8.150 nan 0.000 0.437 127 S N -0.763 114.803 115.700 -0.223 0.000 2.547 127 S HA 0.795 5.265 4.470 -0.000 0.000 0.281 127 S C -0.678 173.840 174.600 -0.138 0.000 1.118 127 S CA 0.007 58.086 58.200 -0.201 0.000 0.947 127 S CB 1.720 64.748 63.200 -0.287 0.000 1.053 127 S HN 1.318 nan 8.310 nan 0.000 0.482 128 T N 2.693 117.195 114.554 -0.087 0.000 2.787 128 T HA 0.637 4.987 4.350 -0.000 0.000 0.297 128 T C -2.071 172.639 174.700 0.017 0.000 1.221 128 T CA -0.465 61.613 62.100 -0.036 0.000 1.006 128 T CB 1.254 70.113 68.868 -0.015 0.000 1.328 128 T HN 0.514 nan 8.240 nan 0.000 0.509 129 L N 3.080 124.328 121.223 0.041 0.000 2.298 129 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 129 L C -0.960 175.990 176.870 0.133 0.000 1.013 129 L CA -0.683 54.204 54.840 0.077 0.000 0.824 129 L CB 0.560 42.634 42.059 0.024 0.000 1.221 129 L HN 0.641 nan 8.230 nan 0.000 0.418 130 F N 6.555 126.556 119.950 0.086 0.000 2.438 130 F HA 0.576 5.102 4.527 -0.000 0.000 0.356 130 F C -0.497 175.327 175.800 0.040 0.000 1.099 130 F CA -0.379 57.674 58.000 0.089 0.000 1.185 130 F CB 0.418 39.523 39.000 0.174 0.000 1.115 130 F HN 0.328 nan 8.300 nan 0.000 0.526 131 I N 6.891 126.979 120.570 -0.804 0.000 2.382 131 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 131 I C 0.045 175.592 176.117 -0.949 0.000 1.002 131 I CA -0.993 59.914 61.300 -0.655 0.000 1.135 131 I CB 1.377 39.193 38.000 -0.306 0.000 1.288 131 I HN 0.800 nan 8.210 nan 0.000 0.448 132 A N 6.187 128.564 122.820 -0.740 0.000 2.462 132 A HA 0.232 4.552 4.320 -0.000 0.000 0.243 132 A C 0.526 177.970 177.584 -0.233 0.000 1.076 132 A CA -0.194 51.584 52.037 -0.432 0.000 0.773 132 A CB 0.245 19.180 19.000 -0.108 0.000 1.010 132 A HN 0.689 nan 8.150 nan 0.000 0.493 133 E N 0.761 120.879 120.200 -0.135 0.000 2.816 133 E HA 0.188 4.538 4.350 -0.000 0.000 0.260 133 E C 0.132 176.702 176.600 -0.050 0.000 1.414 133 E CA 0.160 56.514 56.400 -0.077 0.000 1.074 133 E CB 0.272 29.951 29.700 -0.036 0.000 1.123 133 E HN 0.758 nan 8.360 nan 0.000 0.664 134 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 134 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 134 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 134 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481