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_G DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGV 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 0.000 175.508 175.510 -0.003 0.000 1.280 -1 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 -1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 1.680 122.077 120.400 -0.005 0.000 2.355 3 K HA 0.492 4.812 4.320 -0.000 0.000 0.270 3 K C 0.473 177.069 176.600 -0.008 0.000 1.003 3 K CA 1.049 57.332 56.287 -0.006 0.000 0.957 3 K CB 0.910 33.407 32.500 -0.006 0.000 0.939 3 K HN 0.885 nan 8.250 nan 0.000 0.482 4 G N 0.136 108.931 108.800 -0.009 0.000 2.526 4 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.250 4 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.250 4 G C 0.321 175.215 174.900 -0.010 0.000 1.289 4 G CA -0.153 44.941 45.100 -0.011 0.000 0.947 4 G HN 0.625 nan 8.290 nan 0.000 0.517 5 T N -3.264 111.283 114.554 -0.011 0.000 3.004 5 T HA 0.446 4.796 4.350 -0.000 0.000 0.266 5 T C 0.669 175.362 174.700 -0.011 0.000 0.986 5 T CA 0.976 63.069 62.100 -0.012 0.000 0.902 5 T CB 0.547 69.407 68.868 -0.014 0.000 1.118 5 T HN 1.260 nan 8.240 nan 0.000 0.522 6 V N 3.369 123.277 119.914 -0.010 0.000 2.299 6 V HA 0.370 4.490 4.120 -0.000 0.000 0.255 6 V C 1.091 177.180 176.094 -0.008 0.000 1.100 6 V CA -0.226 62.069 62.300 -0.009 0.000 0.938 6 V CB 0.105 31.924 31.823 -0.007 0.000 1.139 6 V HN 0.459 nan 8.190 nan 0.000 0.490 7 L N 2.236 123.454 121.223 -0.008 0.000 2.354 7 L HA 0.174 4.514 4.340 -0.000 0.000 0.212 7 L C 1.494 178.360 176.870 -0.006 0.000 1.091 7 L CA 0.298 55.134 54.840 -0.007 0.000 0.828 7 L CB -0.024 42.031 42.059 -0.007 0.000 0.973 7 L HN 0.615 nan 8.230 nan 0.000 0.461 8 N N 0.675 119.372 118.700 -0.006 0.000 2.483 8 N HA -0.066 4.674 4.740 -0.000 0.000 0.264 8 N C 1.144 176.651 175.510 -0.004 0.000 1.197 8 N CA 0.454 53.502 53.050 -0.005 0.000 0.927 8 N CB 1.417 39.900 38.487 -0.005 0.000 1.065 8 N HN 0.091 nan 8.380 nan 0.000 0.461 9 S N 3.326 119.025 115.700 -0.003 0.000 2.368 9 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 9 S C 1.263 175.862 174.600 -0.002 0.000 1.029 9 S CA 0.606 58.805 58.200 -0.002 0.000 0.988 9 S CB -0.017 63.182 63.200 -0.002 0.000 0.838 9 S HN 0.597 nan 8.310 nan 0.000 0.462 10 E N 1.612 121.811 120.200 -0.002 0.000 2.072 10 E HA 0.076 4.426 4.350 -0.000 0.000 0.190 10 E C 2.153 178.752 176.600 -0.002 0.000 0.982 10 E CA 0.828 57.227 56.400 -0.001 0.000 0.803 10 E CB -0.451 29.248 29.700 -0.000 0.000 0.755 10 E HN 0.601 nan 8.360 nan 0.000 0.453 11 I N 1.053 121.621 120.570 -0.003 0.000 2.226 11 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 11 I C 2.300 178.415 176.117 -0.004 0.000 1.100 11 I CA 0.918 62.216 61.300 -0.004 0.000 1.374 11 I CB -0.299 37.697 38.000 -0.007 0.000 1.057 11 I HN -0.028 nan 8.210 nan 0.000 0.413 12 S N 0.200 115.898 115.700 -0.004 0.000 2.370 12 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 12 S C 2.175 176.774 174.600 -0.002 0.000 1.033 12 S CA 1.850 60.048 58.200 -0.003 0.000 1.011 12 S CB -0.361 62.837 63.200 -0.003 0.000 0.852 12 S HN 0.504 nan 8.310 nan 0.000 0.457 13 S N 1.028 116.727 115.700 -0.002 0.000 2.356 13 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 13 S C 1.938 176.537 174.600 -0.001 0.000 1.032 13 S CA 1.466 59.665 58.200 -0.001 0.000 1.005 13 S CB -0.452 62.748 63.200 -0.001 0.000 0.867 13 S HN 0.308 nan 8.310 nan 0.000 0.449 14 V N 2.083 121.996 119.914 -0.002 0.000 2.358 14 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 14 V C 2.348 178.442 176.094 -0.001 0.000 1.047 14 V CA 1.851 64.150 62.300 -0.002 0.000 1.035 14 V CB -0.736 31.086 31.823 -0.003 0.000 0.658 14 V HN 0.509 nan 8.190 nan 0.000 0.452 15 I N 1.385 121.955 120.570 -0.000 0.000 2.286 15 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 15 I C 2.585 178.704 176.117 0.003 0.000 1.115 15 I CA 1.893 63.194 61.300 0.002 0.000 1.392 15 I CB -0.441 37.560 38.000 0.001 0.000 1.065 15 I HN 0.494 nan 8.210 nan 0.000 0.418 16 S N 0.444 116.145 115.700 0.002 0.000 2.515 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 16 S C 1.900 176.501 174.600 0.003 0.000 0.987 16 S CA 0.498 58.700 58.200 0.002 0.000 0.936 16 S CB -0.249 62.951 63.200 0.000 0.000 0.766 16 S HN 0.423 nan 8.310 nan 0.000 0.528 17 R N -0.117 120.385 120.500 0.002 0.000 2.334 17 R HA 0.411 4.751 4.340 -0.000 0.000 0.212 17 R C -0.144 176.159 176.300 0.005 0.000 0.897 17 R CA -0.196 55.906 56.100 0.003 0.000 1.056 17 R CB 0.069 30.369 30.300 0.000 0.000 1.046 17 R HN 0.386 nan 8.270 nan 0.000 0.513 18 L N 0.692 121.919 121.223 0.007 0.000 2.426 18 L HA 0.193 4.533 4.340 -0.000 0.000 0.271 18 L C 0.863 177.745 176.870 0.020 0.000 1.169 18 L CA -0.194 54.653 54.840 0.010 0.000 0.836 18 L CB 0.843 42.910 42.059 0.012 0.000 1.112 18 L HN 0.101 nan 8.230 nan 0.000 0.465 19 G N 0.176 108.991 108.800 0.025 0.000 2.644 19 G HA2 0.225 4.185 3.960 -0.000 0.000 0.307 19 G HA3 0.225 4.185 3.960 -0.000 0.000 0.307 19 G C -1.053 173.899 174.900 0.085 0.000 1.250 19 G CA -0.564 44.566 45.100 0.050 0.000 0.996 19 G HN 0.698 nan 8.290 nan 0.000 0.489 20 H N -0.320 118.746 119.070 -0.007 0.000 3.125 20 H HA 0.053 4.609 4.556 -0.000 0.000 0.310 20 H C 1.555 176.877 175.328 -0.009 0.000 0.980 20 H CA 1.849 57.893 56.048 -0.007 0.000 1.422 20 H CB 0.466 30.224 29.762 -0.006 0.000 1.432 20 H HN 1.020 nan 8.280 nan 0.000 0.577 21 T N 1.017 115.394 114.554 -0.295 0.000 7.013 21 T HA -0.231 4.119 4.350 -0.000 0.000 0.288 21 T C 0.036 174.662 174.700 -0.124 0.000 2.146 21 T CA 1.054 62.983 62.100 -0.284 0.000 3.498 21 T CB -1.622 67.019 68.868 -0.378 0.000 1.517 21 T HN 0.682 nan 8.240 nan 0.000 1.113 22 D N 2.742 123.102 120.400 -0.066 0.000 2.423 22 D HA 0.471 5.111 4.640 -0.000 0.000 0.238 22 D C 0.985 177.262 176.300 -0.038 0.000 1.142 22 D CA 1.372 55.347 54.000 -0.042 0.000 0.884 22 D CB 1.409 42.198 40.800 -0.018 0.000 1.199 22 D HN 0.853 nan 8.370 nan 0.000 0.438 23 T N -1.126 113.403 114.554 -0.041 0.000 2.924 23 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 23 T C -0.794 173.888 174.700 -0.030 0.000 1.045 23 T CA -0.947 61.130 62.100 -0.039 0.000 1.015 23 T CB 1.506 70.338 68.868 -0.060 0.000 1.103 23 T HN 0.127 nan 8.240 nan 0.000 0.496 24 L N 2.207 123.419 121.223 -0.020 0.000 2.436 24 L HA 0.708 5.048 4.340 -0.000 0.000 0.268 24 L C -1.111 175.760 176.870 0.002 0.000 0.974 24 L CA -0.743 54.091 54.840 -0.010 0.000 0.826 24 L CB 2.195 44.252 42.059 -0.002 0.000 1.291 24 L HN 0.745 nan 8.230 nan 0.000 0.406 25 V N 5.074 124.993 119.914 0.008 0.000 2.472 25 V HA 0.587 4.707 4.120 -0.000 0.000 0.290 25 V C -0.392 175.748 176.094 0.076 0.000 1.037 25 V CA -0.747 61.583 62.300 0.050 0.000 0.908 25 V CB 1.826 33.669 31.823 0.034 0.000 0.985 25 V HN 0.480 nan 8.190 nan 0.000 0.454 26 V N 4.362 124.348 119.914 0.121 0.000 2.417 26 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 26 V C 0.109 176.373 176.094 0.283 0.000 1.024 26 V CA -0.400 61.959 62.300 0.097 0.000 0.861 26 V CB 1.361 33.120 31.823 -0.106 0.000 0.985 26 V HN 1.172 nan 8.190 nan 0.000 0.436 27 C N 2.589 122.042 119.300 0.255 0.000 2.973 27 C HA 0.951 5.411 4.460 -0.000 0.000 0.329 27 C C -0.152 174.997 174.990 0.265 0.000 1.327 27 C CA -0.792 58.407 59.018 0.303 0.000 1.632 27 C CB 1.575 29.456 27.740 0.234 0.000 2.098 27 C HN 0.882 nan 8.230 nan 0.000 0.469 28 D N 0.604 121.118 120.400 0.191 0.000 2.451 28 D HA 0.499 5.139 4.640 -0.000 0.000 0.259 28 D C 1.036 177.381 176.300 0.075 0.000 1.201 28 D CA -0.100 53.969 54.000 0.115 0.000 1.028 28 D CB 0.904 41.716 40.800 0.021 0.000 1.095 28 D HN 0.890 nan 8.370 nan 0.000 0.539 29 A N -0.610 122.236 122.820 0.043 0.000 2.172 29 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 29 A C 1.828 179.424 177.584 0.020 0.000 1.154 29 A CA 1.294 53.349 52.037 0.031 0.000 0.701 29 A CB -1.011 18.000 19.000 0.018 0.000 0.789 29 A HN 0.664 nan 8.150 nan 0.000 0.465 30 G N -1.450 107.355 108.800 0.008 0.000 3.159 30 G HA2 0.378 4.338 3.960 -0.000 0.000 0.232 30 G HA3 0.378 4.338 3.960 -0.000 0.000 0.232 30 G C 0.280 175.198 174.900 0.030 0.000 1.116 30 G CA -0.197 44.904 45.100 0.001 0.000 0.767 30 G HN 0.360 nan 8.290 nan 0.000 0.547 31 L N 3.053 124.314 121.223 0.063 0.000 2.410 31 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 31 L C -1.665 175.257 176.870 0.086 0.000 1.152 31 L CA -1.723 53.183 54.840 0.110 0.000 0.855 31 L CB 0.461 42.621 42.059 0.168 0.000 1.129 31 L HN -0.079 nan 8.230 nan 0.000 0.463 32 P HA 0.193 nan 4.420 nan 0.000 0.275 32 P C -1.006 176.325 177.300 0.052 0.000 1.227 32 P CA 0.022 63.155 63.100 0.056 0.000 0.781 32 P CB 0.795 32.525 31.700 0.049 0.000 0.906 33 I N 4.096 124.688 120.570 0.036 0.000 2.382 33 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 33 I C -2.039 174.086 176.117 0.013 0.000 1.002 33 I CA -2.433 58.883 61.300 0.027 0.000 1.135 33 I CB 1.483 39.500 38.000 0.028 0.000 1.288 33 I HN 0.165 nan 8.210 nan 0.000 0.448 34 P HA 0.118 nan 4.420 nan 0.000 0.269 34 P C 0.044 177.342 177.300 -0.004 0.000 1.215 34 P CA -0.301 62.797 63.100 -0.004 0.000 0.780 34 P CB 0.424 32.114 31.700 -0.015 0.000 0.898 35 N N -0.664 118.034 118.700 -0.003 0.000 2.515 35 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 35 N C 0.918 176.424 175.510 -0.007 0.000 1.109 35 N CA 0.600 53.648 53.050 -0.003 0.000 0.903 35 N CB -0.919 37.568 38.487 -0.001 0.000 0.969 35 N HN 0.329 nan 8.380 nan 0.000 0.450 36 S N -2.363 113.331 115.700 -0.011 0.000 2.607 36 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 36 S C 0.557 175.148 174.600 -0.016 0.000 0.969 36 S CA -0.194 57.998 58.200 -0.014 0.000 0.927 36 S CB -0.343 62.846 63.200 -0.018 0.000 0.772 36 S HN 0.252 nan 8.310 nan 0.000 0.533 37 T N 1.101 115.647 114.554 -0.014 0.000 2.906 37 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 37 T C -0.627 174.069 174.700 -0.008 0.000 1.061 37 T CA -0.383 61.708 62.100 -0.015 0.000 1.000 37 T CB 1.560 70.416 68.868 -0.021 0.000 1.103 37 T HN 0.411 nan 8.240 nan 0.000 0.486 38 A N 3.191 126.007 122.820 -0.007 0.000 2.425 38 A HA 0.578 4.898 4.320 -0.000 0.000 0.249 38 A C 0.286 177.871 177.584 0.002 0.000 1.084 38 A CA -0.275 51.761 52.037 -0.002 0.000 0.781 38 A CB 0.185 19.183 19.000 -0.003 0.000 1.019 38 A HN 0.774 nan 8.150 nan 0.000 0.490 39 R N 2.858 123.361 120.500 0.005 0.000 2.265 39 R HA 0.518 4.858 4.340 -0.000 0.000 0.328 39 R C -1.431 174.875 176.300 0.009 0.000 0.969 39 R CA -0.329 55.776 56.100 0.010 0.000 0.832 39 R CB 0.376 30.682 30.300 0.011 0.000 1.139 39 R HN 0.710 nan 8.270 nan 0.000 0.457 40 I N 4.326 124.902 120.570 0.011 0.000 2.371 40 I HA 0.169 4.339 4.170 -0.000 0.000 0.282 40 I C -0.043 176.082 176.117 0.014 0.000 1.031 40 I CA -0.630 60.675 61.300 0.010 0.000 1.180 40 I CB 1.211 39.215 38.000 0.006 0.000 1.336 40 I HN 0.549 nan 8.210 nan 0.000 0.467 44 L N 2.283 123.514 121.223 0.014 0.000 2.189 44 L HA 0.570 4.910 4.340 -0.000 0.000 0.199 44 L C 0.848 177.724 176.870 0.010 0.000 1.074 44 L CA 2.535 57.382 54.840 0.010 0.000 0.783 44 L CB 0.279 42.343 42.059 0.008 0.000 0.955 44 L HN 1.020 nan 8.230 nan 0.000 0.460 45 T N -2.409 112.152 114.554 0.011 0.000 2.711 45 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 45 T C -1.612 173.095 174.700 0.012 0.000 1.373 45 T CA -0.653 61.453 62.100 0.010 0.000 1.000 45 T CB 0.988 69.861 68.868 0.007 0.000 1.483 45 T HN 0.042 nan 8.240 nan 0.000 0.499 46 Q N 0.901 120.706 119.800 0.009 0.000 2.262 46 Q HA 0.393 4.733 4.340 -0.000 0.000 0.298 46 Q C 1.357 177.365 176.000 0.013 0.000 1.083 46 Q CA 1.981 57.789 55.803 0.009 0.000 0.962 46 Q CB -0.186 28.555 28.738 0.004 0.000 1.104 46 Q HN 1.183 nan 8.270 nan 0.000 0.376 47 G N 1.342 110.154 108.800 0.019 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 -0.180 174.736 174.900 0.026 0.000 0.975 47 G CA 0.125 45.240 45.100 0.025 0.000 0.642 47 G HN 0.525 nan 8.290 nan 0.000 0.536 48 V N 2.263 122.191 119.914 0.022 0.000 2.447 48 V HA 0.526 4.646 4.120 -0.000 0.000 0.292 48 V C -1.896 174.209 176.094 0.018 0.000 1.021 48 V CA -1.403 60.907 62.300 0.018 0.000 0.850 48 V CB 2.415 34.245 31.823 0.012 0.000 1.005 48 V HN 0.184 nan 8.190 nan 0.000 0.426 49 P HA 0.273 nan 4.420 nan 0.000 0.276 49 P C -0.062 177.258 177.300 0.034 0.000 1.252 49 P CA -0.131 62.979 63.100 0.017 0.000 0.802 49 P CB 1.311 33.013 31.700 0.004 0.000 1.035 50 S N 1.657 117.380 115.700 0.039 0.000 2.614 50 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 50 S C 0.354 175.020 174.600 0.109 0.000 1.303 50 S CA -0.602 57.645 58.200 0.079 0.000 1.000 50 S CB -0.076 63.166 63.200 0.071 0.000 0.935 50 S HN 0.422 nan 8.310 nan 0.000 0.551 54 V N 0.706 120.542 119.914 -0.130 0.000 2.323 54 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 54 V C 2.061 178.048 176.094 -0.178 0.000 1.041 54 V CA 1.895 64.113 62.300 -0.136 0.000 1.025 54 V CB -0.349 31.393 31.823 -0.133 0.000 0.656 54 V HN 0.144 nan 8.190 nan 0.000 0.451 55 V N 0.839 120.567 119.914 -0.310 0.000 2.287 55 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 55 V C 2.455 178.507 176.094 -0.070 0.000 1.053 55 V CA 2.553 64.705 62.300 -0.247 0.000 1.027 55 V CB -0.680 30.927 31.823 -0.360 0.000 0.646 55 V HN 0.682 nan 8.190 nan 0.000 0.447 56 D N -0.089 120.225 120.400 -0.143 0.000 2.104 56 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 56 D C 2.030 178.325 176.300 -0.009 0.000 0.994 56 D CA 1.775 55.704 54.000 -0.119 0.000 0.830 56 D CB -0.217 40.431 40.800 -0.252 0.000 0.959 56 D HN 0.237 nan 8.370 nan 0.000 0.452 57 V N -0.022 119.867 119.914 -0.042 0.000 2.307 57 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 57 V C 2.772 178.862 176.094 -0.007 0.000 1.045 57 V CA 1.293 63.580 62.300 -0.022 0.000 1.024 57 V CB -0.383 31.421 31.823 -0.032 0.000 0.651 57 V HN 0.130 nan 8.190 nan 0.000 0.449 58 V N 1.043 120.947 119.914 -0.016 0.000 2.332 58 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 58 V C 2.689 178.792 176.094 0.015 0.000 1.055 58 V CA 2.628 64.923 62.300 -0.007 0.000 1.038 58 V CB -1.154 30.657 31.823 -0.021 0.000 0.651 58 V HN 0.832 nan 8.190 nan 0.000 0.450 59 T N -2.203 112.377 114.554 0.044 0.000 3.118 59 T HA -0.072 4.278 4.350 -0.000 0.000 0.260 59 T C 1.759 176.489 174.700 0.050 0.000 1.139 59 T CA 0.557 62.692 62.100 0.058 0.000 1.085 59 T CB -0.339 68.585 68.868 0.094 0.000 0.934 59 T HN 0.437 nan 8.240 nan 0.000 0.518 60 R N 0.656 121.181 120.500 0.042 0.000 2.148 60 R HA 0.186 4.526 4.340 -0.000 0.000 0.227 60 R C 1.280 177.583 176.300 0.006 0.000 1.103 60 R CA 0.775 56.887 56.100 0.019 0.000 0.983 60 R CB 0.071 30.375 30.300 0.007 0.000 0.874 60 R HN 0.582 nan 8.270 nan 0.000 0.451 64 V N 2.729 122.653 119.914 0.017 0.000 2.398 64 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 64 V C 1.239 177.346 176.094 0.021 0.000 1.026 64 V CA -0.119 62.192 62.300 0.018 0.000 0.868 64 V CB 1.632 33.458 31.823 0.005 0.000 0.982 64 V HN 0.826 nan 8.190 nan 0.000 0.443 65 E N 3.911 124.133 120.200 0.036 0.000 2.413 65 E HA 0.541 4.891 4.350 -0.000 0.000 0.203 65 E C 0.433 177.048 176.600 0.025 0.000 0.957 65 E CA 0.493 56.917 56.400 0.040 0.000 0.950 65 E CB 1.049 30.799 29.700 0.082 0.000 0.957 65 E HN 0.706 nan 8.360 nan 0.000 0.497 66 A N 0.401 123.232 122.820 0.017 0.000 2.610 66 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 66 A C -1.632 175.956 177.584 0.006 0.000 1.086 66 A CA -0.360 51.681 52.037 0.007 0.000 0.677 66 A CB 1.714 20.715 19.000 0.002 0.000 1.278 66 A HN 0.320 nan 8.150 nan 0.000 0.414 67 A N 0.595 123.414 122.820 -0.001 0.000 2.455 67 A HA 0.782 5.102 4.320 -0.000 0.000 0.300 67 A C -1.124 176.449 177.584 -0.017 0.000 1.040 67 A CA -0.320 51.726 52.037 0.015 0.000 0.697 67 A CB 0.828 19.850 19.000 0.037 0.000 1.265 67 A HN 0.888 nan 8.150 nan 0.000 0.407 68 I N 2.266 122.855 120.570 0.033 0.000 2.433 68 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 68 I C -0.791 175.434 176.117 0.180 0.000 1.001 68 I CA -0.483 60.839 61.300 0.037 0.000 1.119 68 I CB 1.752 39.789 38.000 0.062 0.000 1.289 68 I HN 0.525 nan 8.210 nan 0.000 0.438 69 L N 4.254 125.485 121.223 0.013 0.000 2.350 69 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 69 L C 0.020 176.909 176.870 0.032 0.000 1.015 69 L CA -0.926 53.923 54.840 0.015 0.000 0.821 69 L CB 2.003 44.020 42.059 -0.070 0.000 1.370 69 L HN 0.642 nan 8.230 nan 0.000 0.416 70 A N 0.109 122.837 122.820 -0.152 0.000 2.401 70 A HA 0.352 4.672 4.320 -0.000 0.000 0.259 70 A C 1.029 178.597 177.584 -0.026 0.000 1.103 70 A CA -0.142 51.843 52.037 -0.086 0.000 0.789 70 A CB 0.422 19.312 19.000 -0.183 0.000 1.035 70 A HN 0.857 nan 8.150 nan 0.000 0.491 71 T N 1.838 116.394 114.554 0.004 0.000 2.778 71 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 71 T C 1.479 176.013 174.700 -0.277 0.000 1.050 71 T CA 2.290 64.334 62.100 -0.094 0.000 1.137 71 T CB -0.220 68.597 68.868 -0.086 0.000 0.860 71 T HN 0.811 nan 8.240 nan 0.000 0.468 72 E N 0.610 120.556 120.200 -0.423 0.000 2.209 72 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 72 E C 1.904 178.178 176.600 -0.544 0.000 0.993 72 E CA 0.374 56.374 56.400 -0.667 0.000 0.819 72 E CB -0.388 28.431 29.700 -1.468 0.000 0.745 72 E HN 0.485 nan 8.360 nan 0.000 0.477 73 I N 0.594 120.915 120.570 -0.414 0.000 2.361 73 I HA -0.325 3.845 4.170 -0.000 0.000 0.251 73 I C 1.602 177.548 176.117 -0.284 0.000 1.133 73 I CA 1.178 62.325 61.300 -0.256 0.000 1.413 73 I CB 0.065 37.941 38.000 -0.206 0.000 1.073 73 I HN 0.091 nan 8.210 nan 0.000 0.424 74 K N 0.008 120.169 120.400 -0.398 0.000 2.032 74 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 74 K C 2.115 178.630 176.600 -0.143 0.000 1.048 74 K CA 1.747 57.832 56.287 -0.337 0.000 0.927 74 K CB -0.166 32.115 32.500 -0.364 0.000 0.712 74 K HN 0.288 nan 8.250 nan 0.000 0.441 75 Q N 0.317 120.026 119.800 -0.153 0.000 2.204 75 Q HA -0.015 4.325 4.340 -0.000 0.000 0.198 75 Q C 1.473 177.435 176.000 -0.063 0.000 0.946 75 Q CA 1.116 56.863 55.803 -0.095 0.000 0.859 75 Q CB 0.561 29.236 28.738 -0.106 0.000 0.946 75 Q HN 0.274 nan 8.270 nan 0.000 0.474 76 Q N -1.106 118.652 119.800 -0.070 0.000 2.319 76 Q HA 0.168 4.508 4.340 -0.000 0.000 0.209 76 Q C -0.059 175.949 176.000 0.013 0.000 0.884 76 Q CA 0.200 56.000 55.803 -0.005 0.000 0.938 76 Q CB 0.574 29.347 28.738 0.059 0.000 1.098 76 Q HN 0.151 nan 8.270 nan 0.000 0.517 77 N N 0.203 118.899 118.700 -0.007 0.000 2.639 77 N HA 0.098 4.838 4.740 -0.000 0.000 0.265 77 N C -2.307 173.220 175.510 0.030 0.000 1.689 77 N CA -1.008 52.042 53.050 0.001 0.000 0.813 77 N CB 0.957 39.434 38.487 -0.016 0.000 1.353 77 N HN -0.142 nan 8.380 nan 0.000 0.510 78 P HA -0.151 nan 4.420 nan 0.000 0.217 78 P C 1.071 178.422 177.300 0.086 0.000 1.150 78 P CA 1.219 64.371 63.100 0.087 0.000 0.832 78 P CB 0.420 32.151 31.700 0.050 0.000 0.787 79 Q N -0.417 119.411 119.800 0.048 0.000 2.084 79 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 79 Q C 2.284 178.314 176.000 0.049 0.000 0.978 79 Q CA 1.150 56.976 55.803 0.038 0.000 0.844 79 Q CB -1.392 27.360 28.738 0.024 0.000 0.898 79 Q HN 0.193 nan 8.270 nan 0.000 0.426 80 L N -0.574 120.677 121.223 0.046 0.000 2.109 80 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 80 L C 2.357 179.287 176.870 0.100 0.000 1.086 80 L CA 1.488 56.355 54.840 0.044 0.000 0.760 80 L CB -0.340 41.696 42.059 -0.038 0.000 0.910 80 L HN 0.430 nan 8.230 nan 0.000 0.437 81 H N -0.875 118.196 119.070 0.002 0.000 2.319 81 H HA -0.261 4.295 4.556 -0.000 0.000 0.297 81 H C 2.042 177.412 175.328 0.070 0.000 1.097 81 H CA 1.987 58.059 56.048 0.040 0.000 1.285 81 H CB 0.379 30.161 29.762 0.033 0.000 1.368 81 H HN 0.391 nan 8.280 nan 0.000 0.495 82 E N -0.317 119.865 120.200 -0.030 0.000 2.051 82 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 82 E C 2.347 178.937 176.600 -0.016 0.000 0.991 82 E CA 1.944 58.289 56.400 -0.091 0.000 0.799 82 E CB -0.114 29.569 29.700 -0.028 0.000 0.748 82 E HN 0.422 nan 8.360 nan 0.000 0.449 83 T N 0.940 115.519 114.554 0.041 0.000 2.720 83 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 83 T C 1.726 176.503 174.700 0.127 0.000 1.037 83 T CA 1.234 63.380 62.100 0.076 0.000 1.144 83 T CB -0.314 68.606 68.868 0.086 0.000 0.864 83 T HN 0.089 nan 8.240 nan 0.000 0.444 84 L N 0.784 122.102 121.223 0.159 0.000 2.056 84 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 84 L C 2.135 179.103 176.870 0.163 0.000 1.078 84 L CA 1.481 56.463 54.840 0.236 0.000 0.749 84 L CB -0.675 41.576 42.059 0.321 0.000 0.901 84 L HN 0.235 nan 8.230 nan 0.000 0.433 85 L N -1.121 120.138 121.223 0.061 0.000 2.046 85 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 85 L C 2.344 179.230 176.870 0.026 0.000 1.077 85 L CA 1.778 56.625 54.840 0.012 0.000 0.747 85 L CB -1.065 40.935 42.059 -0.097 0.000 0.896 85 L HN 0.291 nan 8.230 nan 0.000 0.432 86 T N -2.143 112.434 114.554 0.039 0.000 2.746 86 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 86 T C 1.825 176.583 174.700 0.096 0.000 1.039 86 T CA 1.746 63.877 62.100 0.051 0.000 1.142 86 T CB -0.370 68.530 68.868 0.054 0.000 0.866 86 T HN 0.403 nan 8.240 nan 0.000 0.444 87 H N 1.253 120.343 119.070 0.035 0.000 2.353 87 H HA 0.095 4.651 4.556 -0.000 0.000 0.300 87 H C 1.972 177.324 175.328 0.040 0.000 1.090 87 H CA 1.286 57.360 56.048 0.044 0.000 1.327 87 H CB -0.662 29.134 29.762 0.057 0.000 1.383 87 H HN 0.268 nan 8.280 nan 0.000 0.508 88 L N -0.058 121.104 121.223 -0.101 0.000 2.201 88 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 88 L C 2.561 179.362 176.870 -0.114 0.000 1.105 88 L CA 1.422 56.166 54.840 -0.160 0.000 0.775 88 L CB -0.378 41.658 42.059 -0.039 0.000 0.913 88 L HN 0.411 nan 8.230 nan 0.000 0.440 89 E N -0.064 120.098 120.200 -0.063 0.000 2.077 89 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 89 E C 2.242 178.789 176.600 -0.089 0.000 0.989 89 E CA 1.199 57.566 56.400 -0.056 0.000 0.800 89 E CB 0.099 29.782 29.700 -0.029 0.000 0.746 89 E HN 0.513 nan 8.360 nan 0.000 0.452 90 Q N -0.012 119.737 119.800 -0.086 0.000 2.123 90 Q HA -0.144 4.196 4.340 -0.000 0.000 0.199 90 Q C 2.217 178.126 176.000 -0.151 0.000 0.966 90 Q CA 0.752 56.485 55.803 -0.118 0.000 0.845 90 Q CB -0.025 28.721 28.738 0.014 0.000 0.907 90 Q HN 0.199 nan 8.270 nan 0.000 0.439 91 L N 1.421 122.560 121.223 -0.141 0.000 2.017 91 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 91 L C 2.509 179.345 176.870 -0.056 0.000 1.073 91 L CA 2.066 56.852 54.840 -0.090 0.000 0.745 91 L CB -0.638 41.270 42.059 -0.252 0.000 0.894 91 L HN 0.298 nan 8.230 nan 0.000 0.432 92 Q N -1.389 118.359 119.800 -0.086 0.000 2.124 92 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 92 Q C 2.018 177.978 176.000 -0.067 0.000 0.977 92 Q CA 1.871 57.639 55.803 -0.057 0.000 0.850 92 Q CB -0.590 28.118 28.738 -0.050 0.000 0.901 92 Q HN 0.655 nan 8.270 nan 0.000 0.429 93 Q N -0.274 119.448 119.800 -0.130 0.000 2.084 93 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 93 Q C 2.108 178.013 176.000 -0.158 0.000 0.978 93 Q CA 1.504 57.205 55.803 -0.171 0.000 0.844 93 Q CB -0.047 28.542 28.738 -0.248 0.000 0.898 93 Q HN 0.631 nan 8.270 nan 0.000 0.426 94 H N 0.199 119.259 119.070 -0.018 0.000 2.428 94 H HA -0.034 4.522 4.556 -0.000 0.000 0.296 94 H C 1.791 177.111 175.328 -0.014 0.000 1.062 94 H CA 1.043 57.084 56.048 -0.012 0.000 1.350 94 H CB 0.151 29.908 29.762 -0.008 0.000 1.403 94 H HN 0.361 nan 8.280 nan 0.000 0.533 95 Q N -0.210 119.645 119.800 0.092 0.000 2.297 95 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 95 Q C 1.067 177.079 176.000 0.021 0.000 0.962 95 Q CA 0.601 56.431 55.803 0.045 0.000 0.879 95 Q CB 0.418 29.168 28.738 0.021 0.000 0.947 95 Q HN 0.609 nan 8.270 nan 0.000 0.462 96 G N 2.280 111.085 108.800 0.008 0.000 2.198 96 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 96 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 96 G C -0.177 174.719 174.900 -0.008 0.000 1.042 96 G CA 0.533 45.631 45.100 -0.002 0.000 0.791 96 G HN 0.469 nan 8.290 nan 0.000 0.502 97 N N -1.371 117.322 118.700 -0.011 0.000 3.343 97 N HA 0.777 5.517 4.740 -0.000 0.000 0.330 97 N C -0.809 174.693 175.510 -0.013 0.000 1.560 97 N CA -0.060 52.985 53.050 -0.009 0.000 0.752 97 N CB 1.332 39.816 38.487 -0.005 0.000 1.863 97 N HN 0.352 nan 8.380 nan 0.000 0.636 98 T N 0.034 114.584 114.554 -0.007 0.000 2.890 98 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 98 T C -0.870 173.829 174.700 -0.001 0.000 0.993 98 T CA -0.654 61.441 62.100 -0.007 0.000 0.979 98 T CB -0.324 68.542 68.868 -0.003 0.000 0.967 98 T HN 0.408 nan 8.240 nan 0.000 0.441 99 I N 5.291 125.857 120.570 -0.007 0.000 2.379 99 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 99 I C 0.740 176.859 176.117 0.003 0.000 1.063 99 I CA -0.506 60.792 61.300 -0.003 0.000 1.351 99 I CB 0.767 38.759 38.000 -0.013 0.000 1.410 99 I HN 0.434 nan 8.210 nan 0.000 0.505 100 K N 6.941 127.346 120.400 0.007 0.000 2.322 100 K HA 0.357 4.677 4.320 -0.000 0.000 0.283 100 K C -0.939 175.657 176.600 -0.005 0.000 1.042 100 K CA -0.364 55.928 56.287 0.008 0.000 0.958 100 K CB 0.636 33.142 32.500 0.010 0.000 0.984 100 K HN 0.408 nan 8.250 nan 0.000 0.473 101 I N 3.225 123.791 120.570 -0.006 0.000 2.404 101 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 101 I C -0.417 175.635 176.117 -0.110 0.000 0.992 101 I CA 0.103 61.365 61.300 -0.063 0.000 1.149 101 I CB 1.909 39.899 38.000 -0.016 0.000 1.315 101 I HN 0.703 nan 8.210 nan 0.000 0.446 102 S N 4.222 119.768 115.700 -0.256 0.000 2.618 102 S HA 0.773 5.243 4.470 -0.000 0.000 0.277 102 S C -1.365 172.936 174.600 -0.499 0.000 1.138 102 S CA -0.885 57.183 58.200 -0.221 0.000 0.844 102 S CB 1.436 64.611 63.200 -0.042 0.000 1.127 102 S HN 0.304 nan 8.310 nan 0.000 0.474 103 Y N 0.483 120.816 120.300 0.055 0.000 2.462 103 Y HA 0.722 5.272 4.550 -0.000 0.000 0.346 103 Y C 0.660 176.587 175.900 0.045 0.000 0.976 103 Y CA -0.450 57.674 58.100 0.040 0.000 1.044 103 Y CB 2.566 41.024 38.460 -0.002 0.000 1.230 103 Y HN 1.035 nan 8.280 nan 0.000 0.455 104 T N -2.820 111.848 114.554 0.191 0.000 2.838 104 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 104 T C -0.129 174.647 174.700 0.128 0.000 1.113 104 T CA -1.062 61.124 62.100 0.143 0.000 1.008 104 T CB 1.192 70.144 68.868 0.139 0.000 1.259 104 T HN 0.621 nan 8.240 nan 0.000 0.520 105 T N -1.289 113.323 114.554 0.096 0.000 2.856 105 T HA 0.140 4.490 4.350 -0.000 0.000 0.306 105 T C 1.062 175.852 174.700 0.149 0.000 1.062 105 T CA 0.199 62.350 62.100 0.084 0.000 1.083 105 T CB 0.325 69.233 68.868 0.067 0.000 0.984 105 T HN 0.843 nan 8.240 nan 0.000 0.542 106 H N 0.745 119.835 119.070 0.034 0.000 2.387 106 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 106 H C 2.006 177.445 175.328 0.185 0.000 1.090 106 H CA 2.118 58.229 56.048 0.105 0.000 1.332 106 H CB -0.040 29.795 29.762 0.121 0.000 1.386 106 H HN 0.683 nan 8.280 nan 0.000 0.516 107 E N 0.175 120.435 120.200 0.100 0.000 2.085 107 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 107 E C 2.223 178.836 176.600 0.021 0.000 0.994 107 E CA 1.272 57.691 56.400 0.032 0.000 0.801 107 E CB -0.278 29.457 29.700 0.057 0.000 0.743 107 E HN 0.532 nan 8.360 nan 0.000 0.453 108 Q N -0.112 119.724 119.800 0.060 0.000 2.123 108 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 108 Q C 1.959 177.996 176.000 0.062 0.000 0.966 108 Q CA 0.917 56.750 55.803 0.051 0.000 0.845 108 Q CB -0.576 28.198 28.738 0.060 0.000 0.907 108 Q HN 0.256 nan 8.270 nan 0.000 0.439 109 F N 0.940 120.857 119.950 -0.054 0.000 2.065 109 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 109 F C 1.824 177.568 175.800 -0.093 0.000 1.112 109 F CA 1.985 59.952 58.000 -0.055 0.000 1.212 109 F CB -0.067 38.918 39.000 -0.024 0.000 0.975 109 F HN 0.028 nan 8.300 nan 0.000 0.476 110 K N 0.154 120.568 120.400 0.023 0.000 2.063 110 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 110 K C 2.083 178.624 176.600 -0.098 0.000 1.048 110 K CA 1.885 58.133 56.287 -0.065 0.000 0.928 110 K CB -0.184 32.261 32.500 -0.093 0.000 0.713 110 K HN 0.250 nan 8.250 nan 0.000 0.442 111 K N 0.620 120.975 120.400 -0.075 0.000 2.026 111 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 111 K C 2.001 178.538 176.600 -0.105 0.000 1.048 111 K CA 1.232 57.477 56.287 -0.069 0.000 0.929 111 K CB -0.117 32.359 32.500 -0.041 0.000 0.713 111 K HN 0.077 nan 8.250 nan 0.000 0.439 112 L N 0.871 122.003 121.223 -0.152 0.000 2.131 112 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 112 L C 2.595 179.330 176.870 -0.226 0.000 1.092 112 L CA 1.484 56.212 54.840 -0.186 0.000 0.759 112 L CB -1.060 40.867 42.059 -0.219 0.000 0.903 112 L HN 0.401 nan 8.230 nan 0.000 0.435 113 T N -2.592 111.788 114.554 -0.290 0.000 2.881 113 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 113 T C 1.867 176.493 174.700 -0.123 0.000 1.068 113 T CA 0.925 62.887 62.100 -0.229 0.000 1.131 113 T CB -0.321 68.426 68.868 -0.200 0.000 0.871 113 T HN 0.328 nan 8.240 nan 0.000 0.479 114 A N 1.744 124.504 122.820 -0.099 0.000 2.121 114 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 114 A C 1.948 179.496 177.584 -0.060 0.000 1.154 114 A CA 1.298 53.297 52.037 -0.064 0.000 0.679 114 A CB -0.354 18.616 19.000 -0.050 0.000 0.795 114 A HN 0.543 nan 8.150 nan 0.000 0.458 115 D N -0.152 120.204 120.400 -0.074 0.000 2.349 115 D HA 0.058 4.698 4.640 -0.000 0.000 0.214 115 D C 0.871 177.133 176.300 -0.063 0.000 1.063 115 D CA 0.677 54.639 54.000 -0.063 0.000 0.847 115 D CB 0.168 40.928 40.800 -0.067 0.000 0.933 115 D HN 0.519 nan 8.370 nan 0.000 0.513 116 S N 0.177 115.834 115.700 -0.071 0.000 2.614 116 S HA 0.096 4.566 4.470 -0.000 0.000 0.265 116 S C 1.295 175.871 174.600 -0.041 0.000 1.303 116 S CA -0.465 57.698 58.200 -0.061 0.000 1.000 116 S CB 2.017 65.175 63.200 -0.070 0.000 0.935 116 S HN -0.149 nan 8.310 nan 0.000 0.551 117 Q N 0.475 120.256 119.800 -0.031 0.000 2.172 117 Q HA 0.263 4.603 4.340 -0.000 0.000 0.200 117 Q C 0.709 176.700 176.000 -0.016 0.000 0.964 117 Q CA 1.291 57.081 55.803 -0.021 0.000 0.855 117 Q CB -0.410 28.319 28.738 -0.016 0.000 0.918 117 Q HN 0.900 nan 8.270 nan 0.000 0.444 118 A N -0.532 122.279 122.820 -0.015 0.000 2.604 118 A HA 0.564 4.884 4.320 -0.000 0.000 0.295 118 A C -1.369 176.213 177.584 -0.003 0.000 1.067 118 A CA -0.620 51.413 52.037 -0.007 0.000 0.683 118 A CB 1.568 20.566 19.000 -0.003 0.000 1.281 118 A HN -0.070 nan 8.150 nan 0.000 0.407 119 V N 2.103 122.020 119.914 0.006 0.000 2.384 119 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 119 V C -0.409 175.702 176.094 0.028 0.000 1.020 119 V CA -0.164 62.150 62.300 0.023 0.000 0.850 119 V CB 1.230 33.072 31.823 0.032 0.000 0.987 119 V HN 0.646 nan 8.190 nan 0.000 0.436 120 I N 5.358 125.947 120.570 0.033 0.000 2.304 120 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 120 I C 0.449 176.594 176.117 0.045 0.000 1.018 120 I CA -0.293 61.023 61.300 0.025 0.000 1.260 120 I CB 0.855 38.859 38.000 0.006 0.000 1.390 120 I HN 0.532 nan 8.210 nan 0.000 0.475 121 R N 5.527 126.054 120.500 0.045 0.000 2.221 121 R HA 0.382 4.722 4.340 -0.000 0.000 0.327 121 R C 0.088 176.420 176.300 0.053 0.000 1.033 121 R CA -0.230 55.906 56.100 0.061 0.000 0.887 121 R CB 1.160 31.490 30.300 0.051 0.000 1.057 121 R HN 0.823 nan 8.270 nan 0.000 0.455 122 S N 2.128 117.875 115.700 0.078 0.000 2.738 122 S HA 0.359 4.829 4.470 -0.000 0.000 0.284 122 S C 0.967 175.608 174.600 0.069 0.000 1.146 122 S CA -0.418 57.825 58.200 0.071 0.000 0.997 122 S CB 1.648 64.912 63.200 0.107 0.000 1.081 122 S HN 0.686 nan 8.310 nan 0.000 0.553 123 G N -0.653 108.182 108.800 0.059 0.000 3.088 123 G HA2 0.161 4.121 3.960 -0.000 0.000 0.212 123 G HA3 0.161 4.121 3.960 -0.000 0.000 0.212 123 G C 0.210 175.140 174.900 0.050 0.000 1.173 123 G CA -0.212 44.915 45.100 0.046 0.000 0.779 123 G HN 0.750 nan 8.290 nan 0.000 0.540 124 E N -0.361 119.887 120.200 0.080 0.000 2.415 124 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 124 E C 0.677 177.292 176.600 0.025 0.000 0.995 124 E CA -0.073 56.371 56.400 0.073 0.000 0.915 124 E CB 0.484 30.265 29.700 0.136 0.000 0.951 124 E HN 0.031 nan 8.360 nan 0.000 0.449 125 C N 3.450 122.751 119.300 0.001 0.000 3.065 125 C HA 0.183 4.643 4.460 -0.000 0.000 0.285 125 C C 0.637 175.595 174.990 -0.053 0.000 1.257 125 C CA 0.440 59.443 59.018 -0.025 0.000 1.691 125 C CB -1.153 26.576 27.740 -0.017 0.000 2.089 125 C HN 0.790 nan 8.230 nan 0.000 0.630 126 S N 2.239 117.906 115.700 -0.055 0.000 2.600 126 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 126 S C -2.871 171.653 174.600 -0.128 0.000 1.325 126 S CA -0.555 57.599 58.200 -0.076 0.000 1.002 126 S CB -0.104 63.058 63.200 -0.063 0.000 0.921 126 S HN 0.183 nan 8.310 nan 0.000 0.554 127 P HA 0.305 nan 4.420 nan 0.000 0.279 127 P C -0.810 176.384 177.300 -0.177 0.000 1.239 127 P CA -0.198 62.760 63.100 -0.237 0.000 0.789 127 P CB -0.323 31.296 31.700 -0.137 0.000 0.933 128 Y N -0.417 119.740 120.300 -0.239 0.000 3.825 128 Y HA -0.232 4.318 4.550 -0.000 0.000 0.221 128 Y C 0.886 176.598 175.900 -0.314 0.000 1.195 128 Y CA 0.639 58.558 58.100 -0.301 0.000 1.699 128 Y CB -2.619 35.650 38.460 -0.320 0.000 1.531 128 Y HN 0.451 nan 8.280 nan 0.000 0.640 129 A N 0.978 123.650 122.820 -0.246 0.000 3.063 129 A HA 0.439 4.759 4.320 -0.000 0.000 0.263 129 A C 0.254 177.621 177.584 -0.362 0.000 1.736 129 A CA -0.201 51.519 52.037 -0.528 0.000 1.408 129 A CB -0.329 18.385 19.000 -0.476 0.000 1.108 129 A HN 0.357 nan 8.150 nan 0.000 0.621 130 N N 0.020 118.616 118.700 -0.174 0.000 2.310 130 N HA 0.469 5.209 4.740 -0.000 0.000 0.292 130 N C -1.740 173.949 175.510 0.300 0.000 1.049 130 N CA -0.286 52.874 53.050 0.184 0.000 0.849 130 N CB 2.384 40.906 38.487 0.059 0.000 1.532 130 N HN 0.187 nan 8.380 nan 0.000 0.479 131 V N 2.882 123.160 119.914 0.606 0.000 2.760 131 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 131 V C -1.049 175.301 176.094 0.426 0.000 1.077 131 V CA -0.710 61.907 62.300 0.529 0.000 0.910 131 V CB 1.990 34.093 31.823 0.466 0.000 1.008 131 V HN 0.538 nan 8.190 nan 0.000 0.424 132 I N 7.097 127.860 120.570 0.321 0.000 2.315 132 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 132 I C -0.457 175.701 176.117 0.070 0.000 1.006 132 I CA -0.319 61.030 61.300 0.081 0.000 1.265 132 I CB 1.295 39.235 38.000 -0.100 0.000 1.387 132 I HN 0.369 nan 8.210 nan 0.000 0.475 133 L N 6.170 127.419 121.223 0.045 0.000 2.295 133 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 133 L C -0.692 176.182 176.870 0.007 0.000 1.035 133 L CA -0.553 54.306 54.840 0.032 0.000 0.806 133 L CB 1.539 43.617 42.059 0.031 0.000 1.214 133 L HN 0.632 nan 8.230 nan 0.000 0.426 134 C N 2.744 122.047 119.300 0.004 0.000 2.329 134 C HA 0.696 5.156 4.460 -0.000 0.000 0.329 134 C C 0.822 175.822 174.990 0.016 0.000 1.275 134 C CA -1.054 57.960 59.018 -0.007 0.000 1.726 134 C CB 0.716 28.445 27.740 -0.019 0.000 2.291 134 C HN 0.859 nan 8.230 nan 0.000 0.514 135 A N 2.728 125.561 122.820 0.021 0.000 2.409 135 A HA 0.748 5.068 4.320 -0.000 0.000 0.262 135 A C 0.456 178.127 177.584 0.145 0.000 1.113 135 A CA 0.316 52.389 52.037 0.059 0.000 0.790 135 A CB -0.035 18.996 19.000 0.052 0.000 1.046 135 A HN 1.490 nan 8.150 nan 0.000 0.496 136 G N 0.066 108.952 108.800 0.143 0.000 2.556 136 G HA2 0.631 4.591 3.960 -0.000 0.000 0.294 136 G HA3 0.631 4.591 3.960 -0.000 0.000 0.294 136 G C -0.852 174.074 174.900 0.043 0.000 1.516 136 G CA 0.185 45.405 45.100 0.200 0.000 0.824 136 G HN 1.925 nan 8.290 nan 0.000 0.535 137 V N 0.000 119.882 119.914 -0.054 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556