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 3e7n_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT F 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 0.000 175.510 175.510 0.001 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.001 0.000 0.885 -1 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 K N 1.780 122.180 120.400 0.001 0.000 2.382 3 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 3 K C 0.494 177.096 176.600 0.003 0.000 1.009 3 K CA 1.281 57.569 56.287 0.002 0.000 0.970 3 K CB 0.913 33.415 32.500 0.003 0.000 0.934 3 K HN 0.882 nan 8.250 nan 0.000 0.479 4 G N 0.306 109.109 108.800 0.005 0.000 2.500 4 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 4 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 4 G C 0.278 175.181 174.900 0.005 0.000 1.283 4 G CA -0.141 44.962 45.100 0.006 0.000 0.960 4 G HN 0.636 nan 8.290 nan 0.000 0.528 5 T N -3.358 111.199 114.554 0.005 0.000 3.058 5 T HA 0.450 4.800 4.350 -0.000 0.000 0.278 5 T C 0.546 175.245 174.700 -0.002 0.000 0.974 5 T CA 0.994 63.096 62.100 0.003 0.000 0.893 5 T CB 0.501 69.374 68.868 0.008 0.000 1.138 5 T HN 1.301 nan 8.240 nan 0.000 0.529 6 V N 3.444 123.356 119.914 -0.004 0.000 2.299 6 V HA 0.378 4.498 4.120 -0.000 0.000 0.255 6 V C 1.132 177.222 176.094 -0.007 0.000 1.100 6 V CA -0.241 62.055 62.300 -0.008 0.000 0.938 6 V CB 0.134 31.951 31.823 -0.010 0.000 1.139 6 V HN 0.465 nan 8.190 nan 0.000 0.490 7 L N 2.183 123.402 121.223 -0.007 0.000 2.416 7 L HA 0.173 4.513 4.340 -0.000 0.000 0.216 7 L C 1.488 178.354 176.870 -0.006 0.000 1.098 7 L CA 0.264 55.101 54.840 -0.005 0.000 0.840 7 L CB -0.029 42.027 42.059 -0.004 0.000 0.981 7 L HN 0.625 nan 8.230 nan 0.000 0.462 8 N N 0.767 119.463 118.700 -0.007 0.000 2.483 8 N HA -0.075 4.665 4.740 -0.000 0.000 0.264 8 N C 1.172 176.678 175.510 -0.007 0.000 1.197 8 N CA 0.468 53.513 53.050 -0.007 0.000 0.927 8 N CB 1.394 39.876 38.487 -0.008 0.000 1.065 8 N HN 0.096 nan 8.380 nan 0.000 0.461 9 S N 3.271 118.968 115.700 -0.005 0.000 2.383 9 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 9 S C 1.223 175.820 174.600 -0.006 0.000 1.026 9 S CA 0.603 58.800 58.200 -0.005 0.000 0.981 9 S CB 0.007 63.205 63.200 -0.004 0.000 0.818 9 S HN 0.598 nan 8.310 nan 0.000 0.472 10 E N 1.644 121.841 120.200 -0.005 0.000 2.072 10 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 10 E C 2.159 178.755 176.600 -0.007 0.000 0.982 10 E CA 0.782 57.179 56.400 -0.005 0.000 0.803 10 E CB -0.479 29.219 29.700 -0.004 0.000 0.755 10 E HN 0.589 nan 8.360 nan 0.000 0.453 11 I N 1.070 121.635 120.570 -0.008 0.000 2.179 11 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 11 I C 2.331 178.442 176.117 -0.011 0.000 1.088 11 I CA 0.969 62.262 61.300 -0.011 0.000 1.357 11 I CB -0.298 37.694 38.000 -0.013 0.000 1.051 11 I HN -0.020 nan 8.210 nan 0.000 0.409 12 S N 0.122 115.816 115.700 -0.010 0.000 2.370 12 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 12 S C 2.184 176.778 174.600 -0.010 0.000 1.033 12 S CA 1.876 60.070 58.200 -0.010 0.000 1.011 12 S CB -0.335 62.860 63.200 -0.009 0.000 0.852 12 S HN 0.471 nan 8.310 nan 0.000 0.457 13 S N 0.574 116.269 115.700 -0.009 0.000 2.356 13 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 13 S C 1.962 176.555 174.600 -0.010 0.000 1.032 13 S CA 1.416 59.610 58.200 -0.009 0.000 1.005 13 S CB -0.529 62.666 63.200 -0.008 0.000 0.867 13 S HN 0.314 nan 8.310 nan 0.000 0.449 14 V N 1.574 121.482 119.914 -0.010 0.000 2.358 14 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 14 V C 2.095 178.181 176.094 -0.013 0.000 1.047 14 V CA 1.885 64.178 62.300 -0.011 0.000 1.035 14 V CB -0.475 31.342 31.823 -0.011 0.000 0.658 14 V HN 0.621 nan 8.190 nan 0.000 0.452 15 I N 0.993 121.555 120.570 -0.014 0.000 2.286 15 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 15 I C 2.554 178.661 176.117 -0.016 0.000 1.115 15 I CA 1.889 63.180 61.300 -0.015 0.000 1.392 15 I CB -0.486 37.505 38.000 -0.016 0.000 1.065 15 I HN 0.545 nan 8.210 nan 0.000 0.418 16 S N 0.507 116.198 115.700 -0.015 0.000 2.515 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 16 S C 1.860 176.451 174.600 -0.016 0.000 0.987 16 S CA 0.449 58.639 58.200 -0.016 0.000 0.936 16 S CB -0.280 62.912 63.200 -0.014 0.000 0.766 16 S HN 0.440 nan 8.310 nan 0.000 0.528 17 R N 0.102 120.593 120.500 -0.015 0.000 2.334 17 R HA 0.400 4.740 4.340 -0.000 0.000 0.216 17 R C -0.164 176.126 176.300 -0.017 0.000 0.905 17 R CA -0.190 55.901 56.100 -0.016 0.000 1.064 17 R CB -0.026 30.266 30.300 -0.014 0.000 1.046 17 R HN 0.378 nan 8.270 nan 0.000 0.508 18 L N 0.754 121.967 121.223 -0.017 0.000 2.416 18 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 18 L C 0.903 177.764 176.870 -0.015 0.000 1.161 18 L CA -0.192 54.638 54.840 -0.017 0.000 0.845 18 L CB 0.798 42.848 42.059 -0.015 0.000 1.119 18 L HN 0.110 nan 8.230 nan 0.000 0.464 19 G N 0.334 109.126 108.800 -0.013 0.000 2.735 19 G HA2 0.214 4.174 3.960 -0.000 0.000 0.301 19 G HA3 0.214 4.174 3.960 -0.000 0.000 0.301 19 G C -1.024 173.891 174.900 0.025 0.000 1.279 19 G CA -0.550 44.549 45.100 -0.001 0.000 1.019 19 G HN 0.688 nan 8.290 nan 0.000 0.497 20 H N -0.287 118.739 119.070 -0.074 0.000 3.070 20 H HA 0.070 4.626 4.556 -0.000 0.000 0.313 20 H C 1.496 176.806 175.328 -0.029 0.000 0.997 20 H CA 1.909 57.920 56.048 -0.061 0.000 1.438 20 H CB 0.436 30.137 29.762 -0.102 0.000 1.455 20 H HN 0.998 nan 8.280 nan 0.000 0.575 21 T N 0.768 115.083 114.554 -0.397 0.000 7.013 21 T HA -0.227 4.123 4.350 -0.000 0.000 0.288 21 T C 0.072 174.683 174.700 -0.149 0.000 2.146 21 T CA 0.959 62.866 62.100 -0.323 0.000 3.498 21 T CB -1.653 66.999 68.868 -0.360 0.000 1.517 21 T HN 0.656 nan 8.240 nan 0.000 1.113 22 D N 2.929 123.271 120.400 -0.097 0.000 2.423 22 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 22 D C 0.977 177.243 176.300 -0.057 0.000 1.142 22 D CA 1.397 55.359 54.000 -0.063 0.000 0.884 22 D CB 1.362 42.138 40.800 -0.041 0.000 1.199 22 D HN 0.860 nan 8.370 nan 0.000 0.438 23 T N -1.041 113.481 114.554 -0.054 0.000 2.912 23 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 23 T C -0.694 173.983 174.700 -0.038 0.000 1.030 23 T CA -0.965 61.105 62.100 -0.050 0.000 1.020 23 T CB 1.537 70.363 68.868 -0.070 0.000 1.056 23 T HN 0.124 nan 8.240 nan 0.000 0.480 24 L N 2.236 123.443 121.223 -0.027 0.000 2.436 24 L HA 0.696 5.036 4.340 -0.000 0.000 0.268 24 L C -1.050 175.821 176.870 0.001 0.000 0.974 24 L CA -0.747 54.085 54.840 -0.014 0.000 0.826 24 L CB 2.216 44.268 42.059 -0.010 0.000 1.291 24 L HN 0.750 nan 8.230 nan 0.000 0.406 25 V N 4.964 124.886 119.914 0.013 0.000 2.472 25 V HA 0.599 4.719 4.120 -0.000 0.000 0.290 25 V C -0.427 175.718 176.094 0.085 0.000 1.037 25 V CA -0.759 61.577 62.300 0.060 0.000 0.908 25 V CB 1.826 33.682 31.823 0.055 0.000 0.985 25 V HN 0.468 nan 8.190 nan 0.000 0.454 26 V N 4.156 124.151 119.914 0.135 0.000 2.384 26 V HA 0.549 4.669 4.120 -0.000 0.000 0.287 26 V C 0.081 176.361 176.094 0.311 0.000 1.020 26 V CA -0.440 61.931 62.300 0.117 0.000 0.850 26 V CB 1.334 33.113 31.823 -0.074 0.000 0.987 26 V HN 1.169 nan 8.190 nan 0.000 0.436 27 C N 2.418 121.879 119.300 0.268 0.000 2.913 27 C HA 0.952 5.412 4.460 -0.000 0.000 0.322 27 C C -0.158 174.977 174.990 0.242 0.000 1.292 27 C CA -0.766 58.425 59.018 0.289 0.000 1.649 27 C CB 1.621 29.494 27.740 0.221 0.000 2.139 27 C HN 0.868 nan 8.230 nan 0.000 0.475 28 D N 0.656 121.146 120.400 0.150 0.000 2.451 28 D HA 0.490 5.130 4.640 -0.000 0.000 0.259 28 D C 1.040 177.370 176.300 0.051 0.000 1.201 28 D CA -0.133 53.916 54.000 0.081 0.000 1.028 28 D CB 0.783 41.569 40.800 -0.023 0.000 1.095 28 D HN 0.891 nan 8.370 nan 0.000 0.539 29 A N -0.822 122.012 122.820 0.023 0.000 2.172 29 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 29 A C 1.793 179.381 177.584 0.005 0.000 1.154 29 A CA 1.307 53.353 52.037 0.016 0.000 0.701 29 A CB -0.991 18.013 19.000 0.007 0.000 0.789 29 A HN 0.661 nan 8.150 nan 0.000 0.465 30 G N -1.501 107.293 108.800 -0.011 0.000 3.044 30 G HA2 0.382 4.342 3.960 -0.000 0.000 0.223 30 G HA3 0.382 4.342 3.960 -0.000 0.000 0.223 30 G C 0.245 175.151 174.900 0.010 0.000 1.123 30 G CA -0.217 44.873 45.100 -0.017 0.000 0.765 30 G HN 0.336 nan 8.290 nan 0.000 0.546 31 L N 3.092 124.339 121.223 0.040 0.000 2.455 31 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 31 L C -1.623 175.293 176.870 0.078 0.000 1.174 31 L CA -1.827 53.067 54.840 0.090 0.000 0.869 31 L CB 0.405 42.551 42.059 0.146 0.000 1.130 31 L HN -0.061 nan 8.230 nan 0.000 0.474 32 P HA 0.204 nan 4.420 nan 0.000 0.275 32 P C -0.997 176.338 177.300 0.058 0.000 1.227 32 P CA 0.007 63.140 63.100 0.056 0.000 0.781 32 P CB 0.773 32.502 31.700 0.048 0.000 0.906 33 I N 4.203 124.798 120.570 0.042 0.000 2.382 33 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 33 I C -2.014 174.116 176.117 0.021 0.000 1.002 33 I CA -2.416 58.905 61.300 0.036 0.000 1.135 33 I CB 1.520 39.540 38.000 0.034 0.000 1.288 33 I HN 0.189 nan 8.210 nan 0.000 0.448 34 P HA 0.137 nan 4.420 nan 0.000 0.272 34 P C 0.108 177.410 177.300 0.002 0.000 1.223 34 P CA -0.369 62.733 63.100 0.004 0.000 0.784 34 P CB 0.427 32.124 31.700 -0.005 0.000 0.923 35 N N -0.271 118.429 118.700 0.001 0.000 2.515 35 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 35 N C 0.869 176.377 175.510 -0.004 0.000 1.109 35 N CA 0.623 53.672 53.050 -0.000 0.000 0.903 35 N CB -0.859 37.628 38.487 0.001 0.000 0.969 35 N HN 0.381 nan 8.380 nan 0.000 0.450 36 S N -2.015 113.681 115.700 -0.007 0.000 2.607 36 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 36 S C 0.557 175.150 174.600 -0.012 0.000 0.969 36 S CA -0.234 57.960 58.200 -0.011 0.000 0.927 36 S CB -0.306 62.886 63.200 -0.014 0.000 0.772 36 S HN 0.240 nan 8.310 nan 0.000 0.533 37 T N 1.214 115.762 114.554 -0.010 0.000 2.906 37 T HA 0.677 5.027 4.350 -0.000 0.000 0.295 37 T C -0.578 174.119 174.700 -0.005 0.000 1.061 37 T CA -0.390 61.703 62.100 -0.010 0.000 1.000 37 T CB 1.558 70.418 68.868 -0.013 0.000 1.103 37 T HN 0.417 nan 8.240 nan 0.000 0.486 38 A N 3.183 126.000 122.820 -0.005 0.000 2.425 38 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 38 A C 0.297 177.883 177.584 0.003 0.000 1.084 38 A CA -0.221 51.815 52.037 -0.002 0.000 0.781 38 A CB 0.163 19.160 19.000 -0.004 0.000 1.019 38 A HN 0.773 nan 8.150 nan 0.000 0.490 39 R N 2.729 123.233 120.500 0.006 0.000 2.265 39 R HA 0.523 4.863 4.340 -0.000 0.000 0.328 39 R C -1.441 174.865 176.300 0.009 0.000 0.969 39 R CA -0.312 55.794 56.100 0.011 0.000 0.832 39 R CB 0.370 30.676 30.300 0.011 0.000 1.139 39 R HN 0.710 nan 8.270 nan 0.000 0.457 40 I N 4.341 124.917 120.570 0.011 0.000 2.371 40 I HA 0.155 4.325 4.170 -0.000 0.000 0.282 40 I C -0.065 176.060 176.117 0.013 0.000 1.031 40 I CA -0.589 60.716 61.300 0.009 0.000 1.180 40 I CB 1.223 39.226 38.000 0.005 0.000 1.336 40 I HN 0.562 nan 8.210 nan 0.000 0.467 44 L N 2.235 123.465 121.223 0.010 0.000 2.262 44 L HA 0.583 4.923 4.340 -0.000 0.000 0.197 44 L C 0.802 177.676 176.870 0.007 0.000 1.073 44 L CA 2.441 57.286 54.840 0.007 0.000 0.800 44 L CB 0.334 42.397 42.059 0.006 0.000 0.987 44 L HN 0.991 nan 8.230 nan 0.000 0.470 45 T N -2.250 112.309 114.554 0.008 0.000 2.711 45 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 45 T C -1.639 173.066 174.700 0.008 0.000 1.373 45 T CA -0.651 61.453 62.100 0.006 0.000 1.000 45 T CB 1.052 69.923 68.868 0.005 0.000 1.483 45 T HN 0.049 nan 8.240 nan 0.000 0.499 46 Q N 0.886 120.689 119.800 0.005 0.000 2.262 46 Q HA 0.393 4.733 4.340 -0.000 0.000 0.298 46 Q C 1.350 177.355 176.000 0.009 0.000 1.083 46 Q CA 1.932 57.738 55.803 0.005 0.000 0.962 46 Q CB -0.167 28.571 28.738 0.000 0.000 1.104 46 Q HN 1.162 nan 8.270 nan 0.000 0.376 47 G N 1.316 110.124 108.800 0.014 0.000 2.184 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 47 G C -0.179 174.733 174.900 0.020 0.000 0.975 47 G CA 0.120 45.231 45.100 0.020 0.000 0.642 47 G HN 0.516 nan 8.290 nan 0.000 0.536 48 V N 2.404 122.329 119.914 0.017 0.000 2.447 48 V HA 0.530 4.650 4.120 -0.000 0.000 0.292 48 V C -1.847 174.255 176.094 0.014 0.000 1.021 48 V CA -1.379 60.929 62.300 0.014 0.000 0.850 48 V CB 2.431 34.259 31.823 0.009 0.000 1.005 48 V HN 0.186 nan 8.190 nan 0.000 0.426 49 P HA 0.272 nan 4.420 nan 0.000 0.276 49 P C -0.073 177.243 177.300 0.025 0.000 1.252 49 P CA -0.140 62.967 63.100 0.010 0.000 0.802 49 P CB 1.324 33.023 31.700 -0.002 0.000 1.035 50 S N 1.585 117.302 115.700 0.028 0.000 2.614 50 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 50 S C 0.340 174.992 174.600 0.088 0.000 1.303 50 S CA -0.585 57.653 58.200 0.063 0.000 1.000 50 S CB -0.114 63.120 63.200 0.056 0.000 0.935 50 S HN 0.408 nan 8.310 nan 0.000 0.551 54 V N 0.829 120.649 119.914 -0.156 0.000 2.323 54 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 54 V C 2.098 178.062 176.094 -0.216 0.000 1.041 54 V CA 1.969 64.173 62.300 -0.160 0.000 1.025 54 V CB -0.404 31.332 31.823 -0.145 0.000 0.656 54 V HN 0.141 nan 8.190 nan 0.000 0.451 55 V N 0.912 120.605 119.914 -0.369 0.000 2.282 55 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 55 V C 2.423 178.402 176.094 -0.192 0.000 1.057 55 V CA 2.576 64.675 62.300 -0.335 0.000 1.032 55 V CB -0.756 30.761 31.823 -0.511 0.000 0.645 55 V HN 0.703 nan 8.190 nan 0.000 0.447 56 D N 0.031 120.260 120.400 -0.285 0.000 2.092 56 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 56 D C 1.998 178.267 176.300 -0.051 0.000 0.994 56 D CA 1.884 55.750 54.000 -0.223 0.000 0.828 56 D CB -0.234 40.405 40.800 -0.270 0.000 0.963 56 D HN 0.220 nan 8.370 nan 0.000 0.450 57 V N -0.088 119.784 119.914 -0.069 0.000 2.358 57 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 57 V C 2.741 178.820 176.094 -0.025 0.000 1.047 57 V CA 1.307 63.586 62.300 -0.035 0.000 1.035 57 V CB -0.401 31.398 31.823 -0.040 0.000 0.658 57 V HN 0.155 nan 8.190 nan 0.000 0.452 58 V N 1.087 120.977 119.914 -0.039 0.000 2.332 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 58 V C 2.689 178.777 176.094 -0.010 0.000 1.055 58 V CA 2.640 64.923 62.300 -0.029 0.000 1.038 58 V CB -1.062 30.737 31.823 -0.041 0.000 0.651 58 V HN 0.841 nan 8.190 nan 0.000 0.450 59 T N -2.272 112.292 114.554 0.016 0.000 3.118 59 T HA -0.076 4.274 4.350 -0.000 0.000 0.260 59 T C 1.772 176.472 174.700 0.000 0.000 1.139 59 T CA 0.553 62.671 62.100 0.030 0.000 1.085 59 T CB -0.317 68.619 68.868 0.114 0.000 0.934 59 T HN 0.432 nan 8.240 nan 0.000 0.518 60 R N 0.703 121.205 120.500 0.004 0.000 2.148 60 R HA 0.204 4.544 4.340 -0.000 0.000 0.223 60 R C 1.248 177.523 176.300 -0.042 0.000 1.088 60 R CA 0.714 56.802 56.100 -0.020 0.000 0.985 60 R CB 0.083 30.386 30.300 0.005 0.000 0.880 60 R HN 0.575 nan 8.270 nan 0.000 0.451 64 V N 2.654 122.567 119.914 -0.001 0.000 2.435 64 V HA 0.270 4.390 4.120 -0.000 0.000 0.290 64 V C 1.214 177.323 176.094 0.026 0.000 1.030 64 V CA -0.105 62.202 62.300 0.012 0.000 0.881 64 V CB 1.654 33.480 31.823 0.005 0.000 0.983 64 V HN 0.831 nan 8.190 nan 0.000 0.445 65 E N 3.919 124.145 120.200 0.043 0.000 2.447 65 E HA 0.568 4.918 4.350 -0.000 0.000 0.204 65 E C 0.391 177.013 176.600 0.038 0.000 0.977 65 E CA 0.457 56.892 56.400 0.057 0.000 0.950 65 E CB 1.052 30.818 29.700 0.110 0.000 0.975 65 E HN 0.710 nan 8.360 nan 0.000 0.496 66 A N 0.389 123.223 122.820 0.023 0.000 2.608 66 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 66 A C -1.632 175.957 177.584 0.009 0.000 1.066 66 A CA -0.381 51.663 52.037 0.011 0.000 0.676 66 A CB 1.651 20.654 19.000 0.005 0.000 1.277 66 A HN 0.318 nan 8.150 nan 0.000 0.413 67 A N 0.652 123.474 122.820 0.002 0.000 2.422 67 A HA 0.796 5.116 4.320 -0.000 0.000 0.302 67 A C -1.052 176.523 177.584 -0.015 0.000 1.041 67 A CA -0.340 51.707 52.037 0.017 0.000 0.708 67 A CB 0.801 19.826 19.000 0.042 0.000 1.257 67 A HN 0.867 nan 8.150 nan 0.000 0.414 68 I N 2.304 122.891 120.570 0.029 0.000 2.433 68 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 68 I C -0.743 175.498 176.117 0.207 0.000 1.001 68 I CA -0.448 60.875 61.300 0.039 0.000 1.119 68 I CB 1.721 39.739 38.000 0.029 0.000 1.289 68 I HN 0.519 nan 8.210 nan 0.000 0.438 69 L N 4.294 125.575 121.223 0.097 0.000 2.333 69 L HA 0.739 5.079 4.340 -0.000 0.000 0.263 69 L C 0.040 177.021 176.870 0.186 0.000 1.014 69 L CA -0.951 53.979 54.840 0.150 0.000 0.820 69 L CB 2.012 44.086 42.059 0.025 0.000 1.352 69 L HN 0.638 nan 8.230 nan 0.000 0.421 70 A N 0.198 123.007 122.820 -0.018 0.000 2.401 70 A HA 0.329 4.649 4.320 -0.000 0.000 0.259 70 A C 1.025 178.595 177.584 -0.023 0.000 1.103 70 A CA -0.145 51.874 52.037 -0.030 0.000 0.789 70 A CB 0.467 19.353 19.000 -0.189 0.000 1.035 70 A HN 0.852 nan 8.150 nan 0.000 0.491 71 T N 1.860 116.409 114.554 -0.009 0.000 2.803 71 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 71 T C 1.500 176.025 174.700 -0.291 0.000 1.052 71 T CA 2.305 64.333 62.100 -0.120 0.000 1.136 71 T CB -0.213 68.593 68.868 -0.104 0.000 0.864 71 T HN 0.817 nan 8.240 nan 0.000 0.467 72 E N 0.612 120.554 120.200 -0.430 0.000 2.267 72 E HA -0.023 4.327 4.350 -0.000 0.000 0.197 72 E C 1.896 178.163 176.600 -0.554 0.000 0.998 72 E CA 0.365 56.371 56.400 -0.656 0.000 0.830 72 E CB -0.380 28.499 29.700 -1.368 0.000 0.751 72 E HN 0.491 nan 8.360 nan 0.000 0.491 73 I N 0.655 120.963 120.570 -0.437 0.000 2.361 73 I HA -0.344 3.826 4.170 -0.000 0.000 0.251 73 I C 1.652 177.588 176.117 -0.302 0.000 1.133 73 I CA 1.232 62.364 61.300 -0.279 0.000 1.413 73 I CB 0.072 37.940 38.000 -0.222 0.000 1.073 73 I HN 0.081 nan 8.210 nan 0.000 0.424 74 K N -0.023 120.129 120.400 -0.413 0.000 2.009 74 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 74 K C 2.100 178.615 176.600 -0.143 0.000 1.049 74 K CA 1.398 57.479 56.287 -0.344 0.000 0.929 74 K CB -0.149 32.141 32.500 -0.350 0.000 0.714 74 K HN 0.340 nan 8.250 nan 0.000 0.440 75 Q N 0.118 119.826 119.800 -0.153 0.000 2.250 75 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 75 Q C 1.702 177.664 176.000 -0.063 0.000 0.941 75 Q CA 1.144 56.892 55.803 -0.092 0.000 0.872 75 Q CB 0.542 29.221 28.738 -0.098 0.000 0.965 75 Q HN 0.415 nan 8.270 nan 0.000 0.480 76 Q N -0.548 119.208 119.800 -0.073 0.000 2.319 76 Q HA 0.101 4.441 4.340 -0.000 0.000 0.209 76 Q C 0.218 176.223 176.000 0.008 0.000 0.884 76 Q CA 0.089 55.886 55.803 -0.011 0.000 0.938 76 Q CB 0.730 29.500 28.738 0.054 0.000 1.098 76 Q HN 0.049 nan 8.270 nan 0.000 0.517 77 N N 0.264 118.957 118.700 -0.011 0.000 2.639 77 N HA 0.117 4.857 4.740 -0.000 0.000 0.265 77 N C -2.307 173.224 175.510 0.036 0.000 1.689 77 N CA -1.347 51.703 53.050 0.001 0.000 0.813 77 N CB 0.909 39.385 38.487 -0.018 0.000 1.353 77 N HN -0.118 nan 8.380 nan 0.000 0.510 78 P HA -0.125 nan 4.420 nan 0.000 0.218 78 P C 1.145 178.503 177.300 0.097 0.000 1.149 78 P CA 1.163 64.322 63.100 0.099 0.000 0.817 78 P CB 0.637 32.373 31.700 0.059 0.000 0.785 79 Q N -0.702 119.133 119.800 0.057 0.000 2.046 79 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 79 Q C 2.292 178.328 176.000 0.060 0.000 0.975 79 Q CA 1.036 56.867 55.803 0.047 0.000 0.836 79 Q CB -0.737 28.020 28.738 0.031 0.000 0.896 79 Q HN 0.188 nan 8.270 nan 0.000 0.428 80 L N 0.145 121.404 121.223 0.061 0.000 2.056 80 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 80 L C 2.463 179.408 176.870 0.125 0.000 1.078 80 L CA 1.671 56.552 54.840 0.068 0.000 0.749 80 L CB -0.511 41.548 42.059 -0.000 0.000 0.901 80 L HN 0.311 nan 8.230 nan 0.000 0.433 81 H N -0.812 118.271 119.070 0.021 0.000 2.289 81 H HA -0.205 4.351 4.556 -0.000 0.000 0.294 81 H C 1.880 177.258 175.328 0.084 0.000 1.095 81 H CA 1.811 57.892 56.048 0.056 0.000 1.256 81 H CB 0.347 30.137 29.762 0.046 0.000 1.359 81 H HN 0.377 nan 8.280 nan 0.000 0.487 82 E N -0.140 120.040 120.200 -0.033 0.000 2.072 82 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 82 E C 2.324 178.921 176.600 -0.004 0.000 0.985 82 E CA 1.354 57.702 56.400 -0.087 0.000 0.801 82 E CB -0.509 29.170 29.700 -0.035 0.000 0.750 82 E HN 0.545 nan 8.360 nan 0.000 0.452 83 T N 1.999 116.583 114.554 0.050 0.000 2.788 83 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 83 T C 1.896 176.673 174.700 0.128 0.000 1.044 83 T CA 0.980 63.129 62.100 0.081 0.000 1.139 83 T CB -0.246 68.674 68.868 0.086 0.000 0.867 83 T HN 0.028 nan 8.240 nan 0.000 0.454 84 L N 0.879 122.197 121.223 0.158 0.000 2.056 84 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 84 L C 2.144 179.116 176.870 0.170 0.000 1.078 84 L CA 1.474 56.450 54.840 0.226 0.000 0.749 84 L CB -0.740 41.503 42.059 0.308 0.000 0.901 84 L HN 0.240 nan 8.230 nan 0.000 0.433 85 L N -1.244 120.022 121.223 0.072 0.000 2.046 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 85 L C 2.340 179.234 176.870 0.040 0.000 1.077 85 L CA 1.781 56.638 54.840 0.028 0.000 0.747 85 L CB -1.182 40.834 42.059 -0.071 0.000 0.896 85 L HN 0.279 nan 8.230 nan 0.000 0.432 86 T N -1.988 112.594 114.554 0.047 0.000 2.684 86 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 86 T C 1.825 176.570 174.700 0.075 0.000 1.036 86 T CA 1.844 63.975 62.100 0.052 0.000 1.148 86 T CB -0.384 68.518 68.868 0.056 0.000 0.863 86 T HN 0.434 nan 8.240 nan 0.000 0.436 87 H N 1.088 120.180 119.070 0.036 0.000 2.353 87 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 87 H C 1.969 177.320 175.328 0.038 0.000 1.090 87 H CA 1.322 57.394 56.048 0.039 0.000 1.327 87 H CB -0.594 29.195 29.762 0.045 0.000 1.383 87 H HN 0.262 nan 8.280 nan 0.000 0.508 88 L N 0.009 121.187 121.223 -0.074 0.000 2.191 88 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 88 L C 2.570 179.388 176.870 -0.087 0.000 1.103 88 L CA 1.388 56.164 54.840 -0.107 0.000 0.769 88 L CB -0.353 41.712 42.059 0.010 0.000 0.908 88 L HN 0.427 nan 8.230 nan 0.000 0.438 89 E N -0.178 119.994 120.200 -0.047 0.000 2.072 89 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 89 E C 2.225 178.802 176.600 -0.039 0.000 0.985 89 E CA 1.124 57.507 56.400 -0.027 0.000 0.801 89 E CB 0.084 29.780 29.700 -0.006 0.000 0.750 89 E HN 0.553 nan 8.360 nan 0.000 0.452 90 Q N 0.047 119.810 119.800 -0.061 0.000 2.172 90 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 90 Q C 2.237 178.206 176.000 -0.052 0.000 0.964 90 Q CA 0.584 56.361 55.803 -0.043 0.000 0.855 90 Q CB 0.006 28.731 28.738 -0.021 0.000 0.918 90 Q HN 0.188 nan 8.270 nan 0.000 0.444 91 L N 1.512 122.637 121.223 -0.164 0.000 2.017 91 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 91 L C 2.538 179.381 176.870 -0.043 0.000 1.073 91 L CA 2.064 56.818 54.840 -0.142 0.000 0.745 91 L CB -0.613 41.279 42.059 -0.279 0.000 0.894 91 L HN 0.263 nan 8.230 nan 0.000 0.432 92 Q N -1.292 118.482 119.800 -0.043 0.000 2.124 92 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 92 Q C 2.015 178.026 176.000 0.017 0.000 0.977 92 Q CA 1.916 57.713 55.803 -0.010 0.000 0.850 92 Q CB -0.588 28.145 28.738 -0.008 0.000 0.901 92 Q HN 0.663 nan 8.270 nan 0.000 0.429 93 Q N -0.083 119.729 119.800 0.021 0.000 2.020 93 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 93 Q C 2.259 178.304 176.000 0.076 0.000 0.982 93 Q CA 1.543 57.365 55.803 0.033 0.000 0.838 93 Q CB -0.284 28.463 28.738 0.015 0.000 0.899 93 Q HN 0.529 nan 8.270 nan 0.000 0.423 94 H N 1.104 120.158 119.070 -0.025 0.000 2.353 94 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 94 H C 1.721 177.042 175.328 -0.013 0.000 1.103 94 H CA 1.865 57.903 56.048 -0.018 0.000 1.293 94 H CB 0.145 29.893 29.762 -0.023 0.000 1.372 94 H HN 0.294 nan 8.280 nan 0.000 0.501 95 Q N -0.943 118.921 119.800 0.108 0.000 2.297 95 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 95 Q C 1.091 177.118 176.000 0.046 0.000 0.962 95 Q CA 0.622 56.443 55.803 0.030 0.000 0.879 95 Q CB 0.342 29.073 28.738 -0.013 0.000 0.947 95 Q HN 0.715 nan 8.270 nan 0.000 0.462 96 G N 2.337 111.168 108.800 0.051 0.000 2.198 96 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 96 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 96 G C -0.202 174.714 174.900 0.027 0.000 1.042 96 G CA 0.525 45.647 45.100 0.037 0.000 0.791 96 G HN 0.464 nan 8.290 nan 0.000 0.502 97 N N -1.333 117.381 118.700 0.024 0.000 3.343 97 N HA 0.778 5.518 4.740 -0.000 0.000 0.330 97 N C -0.770 174.750 175.510 0.017 0.000 1.560 97 N CA -0.071 52.992 53.050 0.022 0.000 0.752 97 N CB 1.366 39.870 38.487 0.029 0.000 1.863 97 N HN 0.404 nan 8.380 nan 0.000 0.636 98 T N 0.001 114.566 114.554 0.019 0.000 2.890 98 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 98 T C -0.805 173.907 174.700 0.019 0.000 0.993 98 T CA -0.706 61.404 62.100 0.016 0.000 0.979 98 T CB -0.369 68.507 68.868 0.015 0.000 0.967 98 T HN 0.414 nan 8.240 nan 0.000 0.441 99 I N 5.260 125.838 120.570 0.013 0.000 2.379 99 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 99 I C 0.720 176.846 176.117 0.015 0.000 1.063 99 I CA -0.569 60.740 61.300 0.014 0.000 1.351 99 I CB 0.813 38.816 38.000 0.005 0.000 1.410 99 I HN 0.468 nan 8.210 nan 0.000 0.505 100 K N 6.851 127.261 120.400 0.016 0.000 2.322 100 K HA 0.397 4.717 4.320 -0.000 0.000 0.283 100 K C -0.939 175.658 176.600 -0.006 0.000 1.042 100 K CA -0.390 55.905 56.287 0.013 0.000 0.958 100 K CB 0.696 33.206 32.500 0.016 0.000 0.984 100 K HN 0.422 nan 8.250 nan 0.000 0.473 101 I N 3.251 123.812 120.570 -0.014 0.000 2.404 101 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 101 I C -0.513 175.524 176.117 -0.133 0.000 0.992 101 I CA 0.103 61.353 61.300 -0.083 0.000 1.149 101 I CB 1.954 39.920 38.000 -0.057 0.000 1.315 101 I HN 0.703 nan 8.210 nan 0.000 0.446 102 S N 4.159 119.705 115.700 -0.256 0.000 2.651 102 S HA 0.761 5.231 4.470 -0.000 0.000 0.279 102 S C -1.377 172.983 174.600 -0.401 0.000 1.148 102 S CA -0.905 57.173 58.200 -0.204 0.000 0.837 102 S CB 1.474 64.658 63.200 -0.028 0.000 1.138 102 S HN 0.303 nan 8.310 nan 0.000 0.478 103 Y N 0.480 120.820 120.300 0.066 0.000 2.425 103 Y HA 0.725 5.275 4.550 -0.000 0.000 0.344 103 Y C 0.644 176.579 175.900 0.058 0.000 0.969 103 Y CA -0.424 57.711 58.100 0.058 0.000 1.052 103 Y CB 2.522 40.993 38.460 0.018 0.000 1.215 103 Y HN 1.050 nan 8.280 nan 0.000 0.451 104 T N -2.649 112.037 114.554 0.221 0.000 2.864 104 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 104 T C -0.125 174.660 174.700 0.141 0.000 1.082 104 T CA -0.944 61.251 62.100 0.158 0.000 1.009 104 T CB 1.211 70.168 68.868 0.148 0.000 1.234 104 T HN 0.641 nan 8.240 nan 0.000 0.526 105 T N -1.045 113.571 114.554 0.103 0.000 2.900 105 T HA 0.139 4.489 4.350 -0.000 0.000 0.307 105 T C 1.064 175.855 174.700 0.152 0.000 1.065 105 T CA 0.254 62.406 62.100 0.086 0.000 1.105 105 T CB 0.358 69.264 68.868 0.064 0.000 0.979 105 T HN 0.866 nan 8.240 nan 0.000 0.544 106 H N 0.910 120.001 119.070 0.034 0.000 2.387 106 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 106 H C 1.979 177.411 175.328 0.174 0.000 1.090 106 H CA 2.111 58.216 56.048 0.094 0.000 1.332 106 H CB -0.040 29.778 29.762 0.094 0.000 1.386 106 H HN 0.697 nan 8.280 nan 0.000 0.516 107 E N 0.196 120.419 120.200 0.039 0.000 2.058 107 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 107 E C 2.214 178.815 176.600 0.001 0.000 0.997 107 E CA 1.368 57.761 56.400 -0.012 0.000 0.801 107 E CB -0.287 29.431 29.700 0.031 0.000 0.746 107 E HN 0.548 nan 8.360 nan 0.000 0.450 108 Q N -0.031 119.798 119.800 0.049 0.000 2.172 108 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 108 Q C 1.956 177.992 176.000 0.061 0.000 0.964 108 Q CA 0.906 56.737 55.803 0.046 0.000 0.855 108 Q CB -0.556 28.215 28.738 0.055 0.000 0.918 108 Q HN 0.262 nan 8.270 nan 0.000 0.444 109 F N 0.859 120.782 119.950 -0.044 0.000 2.095 109 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 109 F C 1.828 177.585 175.800 -0.072 0.000 1.104 109 F CA 1.923 59.904 58.000 -0.033 0.000 1.232 109 F CB -0.016 38.998 39.000 0.022 0.000 0.987 109 F HN 0.024 nan 8.300 nan 0.000 0.475 110 K N 0.249 120.713 120.400 0.107 0.000 2.063 110 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 110 K C 2.063 178.631 176.600 -0.054 0.000 1.048 110 K CA 1.964 58.255 56.287 0.007 0.000 0.928 110 K CB -0.187 32.268 32.500 -0.075 0.000 0.713 110 K HN 0.229 nan 8.250 nan 0.000 0.442 111 K N 0.561 120.931 120.400 -0.051 0.000 2.057 111 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 111 K C 1.997 178.544 176.600 -0.087 0.000 1.049 111 K CA 1.229 57.483 56.287 -0.054 0.000 0.931 111 K CB -0.114 32.366 32.500 -0.034 0.000 0.714 111 K HN 0.070 nan 8.250 nan 0.000 0.440 112 L N 0.771 121.913 121.223 -0.134 0.000 2.131 112 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 112 L C 2.595 179.345 176.870 -0.199 0.000 1.092 112 L CA 1.565 56.300 54.840 -0.174 0.000 0.759 112 L CB -1.072 40.848 42.059 -0.231 0.000 0.903 112 L HN 0.387 nan 8.230 nan 0.000 0.435 113 T N -2.627 111.783 114.554 -0.241 0.000 2.929 113 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 113 T C 1.881 176.525 174.700 -0.094 0.000 1.085 113 T CA 0.873 62.865 62.100 -0.180 0.000 1.125 113 T CB -0.321 68.468 68.868 -0.131 0.000 0.874 113 T HN 0.327 nan 8.240 nan 0.000 0.494 114 A N 1.956 124.730 122.820 -0.076 0.000 2.070 114 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 114 A C 1.967 179.521 177.584 -0.050 0.000 1.159 114 A CA 1.445 53.452 52.037 -0.049 0.000 0.656 114 A CB -0.413 18.563 19.000 -0.040 0.000 0.800 114 A HN 0.533 nan 8.150 nan 0.000 0.453 115 D N -0.132 120.229 120.400 -0.065 0.000 2.349 115 D HA 0.068 4.708 4.640 -0.000 0.000 0.214 115 D C 0.848 177.112 176.300 -0.059 0.000 1.063 115 D CA 0.699 54.664 54.000 -0.058 0.000 0.847 115 D CB 0.114 40.876 40.800 -0.064 0.000 0.933 115 D HN 0.530 nan 8.370 nan 0.000 0.513 116 S N 0.031 115.692 115.700 -0.064 0.000 2.632 116 S HA 0.135 4.605 4.470 -0.000 0.000 0.267 116 S C 1.242 175.819 174.600 -0.039 0.000 1.276 116 S CA -0.538 57.628 58.200 -0.057 0.000 0.998 116 S CB 1.934 65.097 63.200 -0.061 0.000 0.953 116 S HN -0.159 nan 8.310 nan 0.000 0.547 117 Q N 0.221 120.001 119.800 -0.033 0.000 2.245 117 Q HA 0.308 4.648 4.340 -0.000 0.000 0.201 117 Q C 0.648 176.637 176.000 -0.017 0.000 0.955 117 Q CA 1.141 56.929 55.803 -0.024 0.000 0.870 117 Q CB -0.302 28.422 28.738 -0.022 0.000 0.945 117 Q HN 0.892 nan 8.270 nan 0.000 0.461 118 A N -0.585 122.226 122.820 -0.015 0.000 2.608 118 A HA 0.559 4.879 4.320 -0.000 0.000 0.292 118 A C -1.406 176.179 177.584 0.001 0.000 1.066 118 A CA -0.628 51.405 52.037 -0.006 0.000 0.676 118 A CB 1.386 20.384 19.000 -0.004 0.000 1.277 118 A HN -0.078 nan 8.150 nan 0.000 0.413 119 V N 1.869 121.790 119.914 0.012 0.000 2.384 119 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 119 V C -0.397 175.717 176.094 0.033 0.000 1.020 119 V CA -0.187 62.132 62.300 0.031 0.000 0.850 119 V CB 1.313 33.163 31.823 0.045 0.000 0.987 119 V HN 0.647 nan 8.190 nan 0.000 0.436 120 I N 5.241 125.833 120.570 0.036 0.000 2.297 120 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 120 I C 0.490 176.635 176.117 0.047 0.000 1.033 120 I CA -0.267 61.049 61.300 0.027 0.000 1.253 120 I CB 0.804 38.808 38.000 0.006 0.000 1.396 120 I HN 0.536 nan 8.210 nan 0.000 0.476 121 R N 5.705 126.233 120.500 0.046 0.000 2.221 121 R HA 0.343 4.683 4.340 -0.000 0.000 0.327 121 R C 0.117 176.448 176.300 0.051 0.000 1.033 121 R CA -0.223 55.913 56.100 0.060 0.000 0.887 121 R CB 1.047 31.376 30.300 0.049 0.000 1.057 121 R HN 0.814 nan 8.270 nan 0.000 0.455 122 S N 2.225 117.970 115.700 0.075 0.000 2.713 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 122 S C 1.021 175.659 174.600 0.062 0.000 1.168 122 S CA -0.413 57.828 58.200 0.067 0.000 0.994 122 S CB 1.650 64.913 63.200 0.105 0.000 1.054 122 S HN 0.680 nan 8.310 nan 0.000 0.555 123 G N -0.713 108.118 108.800 0.051 0.000 3.088 123 G HA2 0.154 4.114 3.960 -0.000 0.000 0.212 123 G HA3 0.154 4.114 3.960 -0.000 0.000 0.212 123 G C 0.225 175.150 174.900 0.041 0.000 1.173 123 G CA -0.224 44.899 45.100 0.038 0.000 0.779 123 G HN 0.753 nan 8.290 nan 0.000 0.540 124 E N -0.376 119.864 120.200 0.068 0.000 2.415 124 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 124 E C 0.647 177.252 176.600 0.009 0.000 0.995 124 E CA -0.039 56.396 56.400 0.058 0.000 0.915 124 E CB 0.470 30.238 29.700 0.114 0.000 0.951 124 E HN 0.042 nan 8.360 nan 0.000 0.449 125 C N 3.416 122.710 119.300 -0.010 0.000 3.228 125 C HA 0.195 4.655 4.460 -0.000 0.000 0.290 125 C C 0.537 175.490 174.990 -0.063 0.000 1.301 125 C CA 0.378 59.374 59.018 -0.036 0.000 1.703 125 C CB -1.201 26.523 27.740 -0.025 0.000 2.141 125 C HN 0.775 nan 8.230 nan 0.000 0.656 126 S N 2.323 117.985 115.700 -0.064 0.000 2.589 126 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 126 S C -2.848 171.670 174.600 -0.137 0.000 1.342 126 S CA -0.534 57.618 58.200 -0.081 0.000 1.005 126 S CB -0.148 63.014 63.200 -0.063 0.000 0.909 126 S HN 0.191 nan 8.310 nan 0.000 0.555 127 P HA 0.298 nan 4.420 nan 0.000 0.279 127 P C -0.765 176.421 177.300 -0.192 0.000 1.239 127 P CA -0.226 62.726 63.100 -0.247 0.000 0.789 127 P CB -0.313 31.304 31.700 -0.138 0.000 0.933 128 Y N -0.646 119.486 120.300 -0.281 0.000 3.825 128 Y HA -0.232 4.318 4.550 0.000 0.000 0.221 128 Y C 0.858 176.536 175.900 -0.370 0.000 1.195 128 Y CA 0.669 58.551 58.100 -0.364 0.000 1.699 128 Y CB -2.599 35.639 38.460 -0.369 0.000 1.531 128 Y HN 0.446 nan 8.280 nan 0.000 0.640 129 A N 1.075 123.715 122.820 -0.301 0.000 3.056 129 A HA 0.553 4.873 4.320 -0.000 0.000 0.274 129 A C 0.116 177.398 177.584 -0.504 0.000 1.661 129 A CA -0.070 51.609 52.037 -0.596 0.000 1.363 129 A CB -0.560 18.109 19.000 -0.552 0.000 1.139 129 A HN 0.532 nan 8.150 nan 0.000 0.598 130 N N -0.657 117.870 118.700 -0.288 0.000 2.336 130 N HA 0.536 5.276 4.740 -0.000 0.000 0.290 130 N C -1.539 174.139 175.510 0.281 0.000 1.058 130 N CA -0.483 52.631 53.050 0.106 0.000 0.865 130 N CB 2.850 41.323 38.487 -0.023 0.000 1.581 130 N HN 0.172 nan 8.380 nan 0.000 0.480 131 V N 3.037 123.313 119.914 0.603 0.000 2.760 131 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 131 V C -1.293 175.049 176.094 0.414 0.000 1.077 131 V CA -0.634 61.989 62.300 0.539 0.000 0.910 131 V CB 1.530 33.640 31.823 0.479 0.000 1.008 131 V HN 0.602 nan 8.190 nan 0.000 0.424 132 I N 7.266 128.002 120.570 0.276 0.000 2.304 132 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 132 I C -0.488 175.658 176.117 0.048 0.000 1.018 132 I CA -0.325 60.998 61.300 0.039 0.000 1.260 132 I CB 1.262 39.167 38.000 -0.158 0.000 1.390 132 I HN 0.369 nan 8.210 nan 0.000 0.475 133 L N 6.171 127.414 121.223 0.033 0.000 2.295 133 L HA 0.463 4.803 4.340 -0.000 0.000 0.285 133 L C -0.663 176.205 176.870 -0.004 0.000 1.035 133 L CA -0.563 54.291 54.840 0.024 0.000 0.806 133 L CB 1.527 43.603 42.059 0.028 0.000 1.214 133 L HN 0.617 nan 8.230 nan 0.000 0.426 134 C N 2.741 122.037 119.300 -0.006 0.000 2.329 134 C HA 0.694 5.154 4.460 -0.000 0.000 0.329 134 C C 0.850 175.838 174.990 -0.002 0.000 1.275 134 C CA -0.987 58.019 59.018 -0.020 0.000 1.726 134 C CB 0.692 28.416 27.740 -0.028 0.000 2.291 134 C HN 0.865 nan 8.230 nan 0.000 0.514 135 A N 2.842 125.658 122.820 -0.007 0.000 2.409 135 A HA 0.761 5.081 4.320 -0.000 0.000 0.262 135 A C 0.446 178.088 177.584 0.097 0.000 1.113 135 A CA 0.292 52.344 52.037 0.025 0.000 0.790 135 A CB -0.019 18.988 19.000 0.011 0.000 1.046 135 A HN 1.464 nan 8.150 nan 0.000 0.496 136 G N -0.018 108.862 108.800 0.133 0.000 2.556 136 G HA2 0.626 4.586 3.960 -0.000 0.000 0.294 136 G HA3 0.626 4.586 3.960 -0.000 0.000 0.294 136 G C -1.084 173.887 174.900 0.117 0.000 1.516 136 G CA 0.172 45.425 45.100 0.255 0.000 0.824 136 G HN 1.893 nan 8.290 nan 0.000 0.535 137 V N -1.873 118.086 119.914 0.075 0.000 2.962 137 V HA 0.887 5.007 4.120 -0.000 0.000 0.313 137 V C 0.270 176.452 176.094 0.147 0.000 1.099 137 V CA -0.695 61.640 62.300 0.059 0.000 0.971 137 V CB 1.492 33.314 31.823 -0.003 0.000 1.028 137 V HN 1.075 nan 8.190 nan 0.000 0.430 138 T N 3.721 118.349 114.554 0.123 0.000 2.834 138 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 138 T C -0.643 174.187 174.700 0.216 0.000 0.966 138 T CA 0.236 62.414 62.100 0.130 0.000 1.141 138 T CB -0.705 68.197 68.868 0.056 0.000 0.905 138 T HN 1.060 nan 8.240 nan 0.000 0.535 139 F N 0.000 119.908 119.950 -0.070 0.000 2.286 139 F HA 0.000 4.527 4.527 0.000 0.000 0.279 139 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 139 F CB 0.000 38.942 39.000 -0.096 0.000 1.145 139 F HN 0.000 nan 8.300 nan 0.000 0.574