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_E DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT 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 0.000 0.000 1.280 -1 N CA 0.000 53.050 53.050 0.000 0.000 0.885 -1 N CB 0.000 38.487 38.487 0.000 0.000 1.341 3 K N 1.778 122.178 120.400 0.000 0.000 2.355 3 K HA 0.468 4.788 4.320 0.000 0.000 0.270 3 K C 0.479 177.079 176.600 0.000 0.000 1.003 3 K CA 1.177 57.464 56.287 -0.000 0.000 0.957 3 K CB 0.898 33.397 32.500 -0.001 0.000 0.939 3 K HN 0.888 nan 8.250 nan 0.000 0.482 4 G N 0.195 108.995 108.800 0.000 0.000 2.526 4 G HA2 -0.236 3.725 3.960 0.000 0.000 0.250 4 G HA3 -0.236 3.725 3.960 0.000 0.000 0.250 4 G C 0.316 175.217 174.900 0.002 0.000 1.289 4 G CA -0.138 44.963 45.100 0.001 0.000 0.947 4 G HN 0.632 nan 8.290 nan 0.000 0.517 5 T N -3.282 111.275 114.554 0.004 0.000 3.004 5 T HA 0.445 4.795 4.350 0.000 0.000 0.266 5 T C 0.650 175.351 174.700 0.002 0.000 0.986 5 T CA 1.004 63.106 62.100 0.004 0.000 0.902 5 T CB 0.509 69.381 68.868 0.006 0.000 1.118 5 T HN 1.285 nan 8.240 nan 0.000 0.522 6 V N 3.422 123.338 119.914 0.003 0.000 2.299 6 V HA 0.370 4.490 4.120 0.000 0.000 0.255 6 V C 1.119 177.213 176.094 0.000 0.000 1.100 6 V CA -0.213 62.088 62.300 0.001 0.000 0.938 6 V CB 0.049 31.874 31.823 0.003 0.000 1.139 6 V HN 0.467 nan 8.190 nan 0.000 0.490 7 L N 2.142 123.365 121.223 -0.001 0.000 2.416 7 L HA 0.176 4.516 4.340 0.000 0.000 0.216 7 L C 1.492 178.362 176.870 -0.000 0.000 1.098 7 L CA 0.263 55.102 54.840 -0.000 0.000 0.840 7 L CB -0.030 42.029 42.059 -0.001 0.000 0.981 7 L HN 0.624 nan 8.230 nan 0.000 0.462 8 N N 0.715 119.415 118.700 -0.001 0.000 2.492 8 N HA -0.069 4.671 4.740 0.000 0.000 0.262 8 N C 1.123 176.633 175.510 0.000 0.000 1.202 8 N CA 0.458 53.508 53.050 -0.001 0.000 0.926 8 N CB 1.396 39.883 38.487 -0.001 0.000 1.078 8 N HN 0.088 nan 8.380 nan 0.000 0.454 9 S N 3.274 118.974 115.700 0.001 0.000 2.371 9 S HA -0.075 4.395 4.470 0.000 0.000 0.224 9 S C 1.266 175.866 174.600 0.001 0.000 1.029 9 S CA 0.560 58.761 58.200 0.001 0.000 0.978 9 S CB -0.018 63.182 63.200 0.001 0.000 0.833 9 S HN 0.594 nan 8.310 nan 0.000 0.466 10 E N 1.658 121.858 120.200 0.002 0.000 2.072 10 E HA 0.083 4.434 4.350 0.000 0.000 0.191 10 E C 2.121 178.721 176.600 0.001 0.000 0.985 10 E CA 0.801 57.202 56.400 0.002 0.000 0.801 10 E CB -0.499 29.203 29.700 0.003 0.000 0.750 10 E HN 0.594 nan 8.360 nan 0.000 0.452 11 I N 0.990 121.560 120.570 0.001 0.000 2.226 11 I HA -0.253 3.917 4.170 0.000 0.000 0.245 11 I C 2.311 178.428 176.117 0.001 0.000 1.100 11 I CA 0.908 62.208 61.300 -0.000 0.000 1.374 11 I CB -0.231 37.768 38.000 -0.002 0.000 1.057 11 I HN -0.035 nan 8.210 nan 0.000 0.413 12 S N 0.055 115.755 115.700 0.001 0.000 2.370 12 S HA -0.227 4.243 4.470 0.000 0.000 0.226 12 S C 2.183 176.784 174.600 0.002 0.000 1.033 12 S CA 1.856 60.057 58.200 0.002 0.000 1.011 12 S CB -0.357 62.844 63.200 0.002 0.000 0.852 12 S HN 0.482 nan 8.310 nan 0.000 0.457 13 S N 0.579 116.280 115.700 0.002 0.000 2.356 13 S HA -0.080 4.390 4.470 0.000 0.000 0.223 13 S C 1.943 176.544 174.600 0.002 0.000 1.032 13 S CA 1.382 59.583 58.200 0.002 0.000 1.005 13 S CB -0.479 62.722 63.200 0.001 0.000 0.867 13 S HN 0.309 nan 8.310 nan 0.000 0.449 14 V N 1.307 121.222 119.914 0.002 0.000 2.453 14 V HA 0.007 4.127 4.120 0.000 0.000 0.247 14 V C 2.095 178.191 176.094 0.002 0.000 1.048 14 V CA 1.701 64.001 62.300 0.001 0.000 1.049 14 V CB -0.431 31.392 31.823 0.001 0.000 0.672 14 V HN 0.610 nan 8.190 nan 0.000 0.457 15 I N 0.898 121.470 120.570 0.003 0.000 2.286 15 I HA -0.196 3.974 4.170 0.000 0.000 0.248 15 I C 2.544 178.665 176.117 0.006 0.000 1.115 15 I CA 1.858 63.161 61.300 0.005 0.000 1.392 15 I CB -0.351 37.653 38.000 0.006 0.000 1.065 15 I HN 0.544 nan 8.210 nan 0.000 0.418 16 S N 0.511 116.214 115.700 0.005 0.000 2.515 16 S HA -0.048 4.422 4.470 0.000 0.000 0.231 16 S C 1.875 176.478 174.600 0.006 0.000 0.987 16 S CA 0.376 58.579 58.200 0.005 0.000 0.936 16 S CB -0.254 62.948 63.200 0.004 0.000 0.766 16 S HN 0.433 nan 8.310 nan 0.000 0.528 17 R N 0.169 120.672 120.500 0.005 0.000 2.280 17 R HA 0.370 4.710 4.340 0.000 0.000 0.195 17 R C 0.024 176.328 176.300 0.007 0.000 0.935 17 R CA -0.134 55.969 56.100 0.005 0.000 1.033 17 R CB -0.135 30.167 30.300 0.002 0.000 0.964 17 R HN 0.392 nan 8.270 nan 0.000 0.489 18 L N 0.924 122.153 121.223 0.009 0.000 2.456 18 L HA 0.125 4.465 4.340 0.000 0.000 0.272 18 L C 0.913 177.796 176.870 0.021 0.000 1.189 18 L CA -0.096 54.752 54.840 0.012 0.000 0.846 18 L CB 0.537 42.605 42.059 0.014 0.000 1.111 18 L HN 0.106 nan 8.230 nan 0.000 0.475 19 G N 0.169 108.984 108.800 0.025 0.000 2.735 19 G HA2 0.225 4.185 3.960 0.000 0.000 0.301 19 G HA3 0.225 4.185 3.960 0.000 0.000 0.301 19 G C -1.057 173.891 174.900 0.081 0.000 1.279 19 G CA -0.579 44.550 45.100 0.049 0.000 1.019 19 G HN 0.708 nan 8.290 nan 0.000 0.497 20 H N -0.347 118.719 119.070 -0.006 0.000 3.125 20 H HA 0.068 4.624 4.556 0.000 0.000 0.310 20 H C 1.531 176.854 175.328 -0.008 0.000 0.980 20 H CA 1.868 57.912 56.048 -0.006 0.000 1.422 20 H CB 0.444 30.203 29.762 -0.005 0.000 1.432 20 H HN 1.025 nan 8.280 nan 0.000 0.577 21 T N 0.823 115.212 114.554 -0.276 0.000 7.058 21 T HA -0.225 4.125 4.350 0.000 0.000 0.289 21 T C 0.050 174.676 174.700 -0.123 0.000 2.142 21 T CA 0.955 62.888 62.100 -0.278 0.000 3.531 21 T CB -1.597 67.056 68.868 -0.358 0.000 1.423 21 T HN 0.673 nan 8.240 nan 0.000 1.040 22 D N 2.975 123.334 120.400 -0.068 0.000 2.423 22 D HA 0.468 5.108 4.640 0.000 0.000 0.238 22 D C 1.015 177.293 176.300 -0.037 0.000 1.142 22 D CA 1.360 55.334 54.000 -0.042 0.000 0.884 22 D CB 1.442 42.231 40.800 -0.019 0.000 1.199 22 D HN 0.865 nan 8.370 nan 0.000 0.438 23 T N -1.109 113.421 114.554 -0.040 0.000 2.932 23 T HA 0.675 5.025 4.350 0.000 0.000 0.289 23 T C -0.673 174.010 174.700 -0.029 0.000 1.039 23 T CA -0.946 61.131 62.100 -0.038 0.000 1.024 23 T CB 1.567 70.399 68.868 -0.060 0.000 1.090 23 T HN 0.138 nan 8.240 nan 0.000 0.496 24 L N 1.743 122.954 121.223 -0.019 0.000 2.464 24 L HA 0.693 5.033 4.340 0.000 0.000 0.266 24 L C -1.150 175.722 176.870 0.003 0.000 0.965 24 L CA -0.687 54.148 54.840 -0.008 0.000 0.833 24 L CB 2.281 44.340 42.059 -0.000 0.000 1.296 24 L HN 0.749 nan 8.230 nan 0.000 0.405 25 V N 4.905 124.826 119.914 0.012 0.000 2.483 25 V HA 0.610 4.730 4.120 0.000 0.000 0.295 25 V C -0.465 175.680 176.094 0.086 0.000 1.035 25 V CA -0.731 61.601 62.300 0.054 0.000 0.896 25 V CB 1.900 33.745 31.823 0.038 0.000 0.986 25 V HN 0.474 nan 8.190 nan 0.000 0.447 26 V N 4.241 124.241 119.914 0.143 0.000 2.417 26 V HA 0.543 4.663 4.120 0.000 0.000 0.291 26 V C 0.072 176.363 176.094 0.329 0.000 1.024 26 V CA -0.414 61.972 62.300 0.143 0.000 0.861 26 V CB 1.417 33.228 31.823 -0.020 0.000 0.985 26 V HN 1.171 nan 8.190 nan 0.000 0.436 27 C N 2.458 121.927 119.300 0.280 0.000 2.973 27 C HA 0.952 5.412 4.460 0.000 0.000 0.329 27 C C -0.142 174.995 174.990 0.244 0.000 1.327 27 C CA -0.800 58.394 59.018 0.292 0.000 1.632 27 C CB 1.561 29.435 27.740 0.223 0.000 2.098 27 C HN 0.871 nan 8.230 nan 0.000 0.469 28 D N 0.542 121.029 120.400 0.145 0.000 2.451 28 D HA 0.496 5.136 4.640 0.000 0.000 0.259 28 D C 1.037 177.367 176.300 0.050 0.000 1.201 28 D CA -0.120 53.924 54.000 0.073 0.000 1.028 28 D CB 0.790 41.570 40.800 -0.032 0.000 1.095 28 D HN 0.885 nan 8.370 nan 0.000 0.539 29 A N -0.744 122.090 122.820 0.023 0.000 2.172 29 A HA 0.182 4.502 4.320 0.000 0.000 0.216 29 A C 1.781 179.369 177.584 0.006 0.000 1.154 29 A CA 1.285 53.332 52.037 0.017 0.000 0.701 29 A CB -0.983 18.021 19.000 0.007 0.000 0.789 29 A HN 0.663 nan 8.150 nan 0.000 0.465 30 G N -1.497 107.297 108.800 -0.010 0.000 3.192 30 G HA2 0.392 4.352 3.960 0.000 0.000 0.239 30 G HA3 0.392 4.352 3.960 0.000 0.000 0.239 30 G C 0.203 175.110 174.900 0.011 0.000 1.084 30 G CA -0.213 44.878 45.100 -0.014 0.000 0.784 30 G HN 0.341 nan 8.290 nan 0.000 0.540 31 L N 3.030 124.278 121.223 0.041 0.000 2.410 31 L HA 0.378 4.718 4.340 0.000 0.000 0.273 31 L C -1.673 175.241 176.870 0.074 0.000 1.152 31 L CA -1.763 53.131 54.840 0.090 0.000 0.855 31 L CB 0.431 42.579 42.059 0.148 0.000 1.129 31 L HN -0.078 nan 8.230 nan 0.000 0.463 32 P HA 0.218 nan 4.420 nan 0.000 0.275 32 P C -0.987 176.343 177.300 0.049 0.000 1.228 32 P CA -0.022 63.107 63.100 0.049 0.000 0.786 32 P CB 0.854 32.578 31.700 0.040 0.000 0.927 33 I N 3.953 124.543 120.570 0.034 0.000 2.382 33 I HA 0.261 4.431 4.170 0.000 0.000 0.286 33 I C -1.997 174.128 176.117 0.014 0.000 1.002 33 I CA -2.389 58.927 61.300 0.027 0.000 1.135 33 I CB 1.663 39.679 38.000 0.028 0.000 1.288 33 I HN 0.200 nan 8.210 nan 0.000 0.448 34 P HA 0.147 nan 4.420 nan 0.000 0.271 34 P C -0.057 177.242 177.300 -0.002 0.000 1.218 34 P CA -0.333 62.766 63.100 -0.002 0.000 0.780 34 P CB 0.426 32.119 31.700 -0.012 0.000 0.901 35 N N -0.672 118.027 118.700 -0.002 0.000 2.515 35 N HA -0.114 4.626 4.740 0.000 0.000 0.185 35 N C 0.950 176.457 175.510 -0.005 0.000 1.109 35 N CA 0.610 53.658 53.050 -0.002 0.000 0.903 35 N CB -0.901 37.586 38.487 -0.001 0.000 0.969 35 N HN 0.329 nan 8.380 nan 0.000 0.450 36 S N -2.428 113.267 115.700 -0.009 0.000 2.607 36 S HA 0.066 4.536 4.470 0.000 0.000 0.224 36 S C 0.485 175.077 174.600 -0.013 0.000 0.969 36 S CA -0.222 57.971 58.200 -0.012 0.000 0.927 36 S CB -0.363 62.828 63.200 -0.016 0.000 0.772 36 S HN 0.240 nan 8.310 nan 0.000 0.533 37 T N 1.151 115.699 114.554 -0.011 0.000 2.909 37 T HA 0.672 5.022 4.350 0.000 0.000 0.299 37 T C -0.629 174.068 174.700 -0.005 0.000 1.073 37 T CA -0.358 61.735 62.100 -0.011 0.000 0.999 37 T CB 1.584 70.442 68.868 -0.016 0.000 1.098 37 T HN 0.423 nan 8.240 nan 0.000 0.477 38 A N 3.151 125.968 122.820 -0.004 0.000 2.425 38 A HA 0.574 4.894 4.320 0.000 0.000 0.249 38 A C 0.284 177.870 177.584 0.004 0.000 1.084 38 A CA -0.210 51.827 52.037 -0.000 0.000 0.781 38 A CB 0.183 19.183 19.000 -0.001 0.000 1.019 38 A HN 0.761 nan 8.150 nan 0.000 0.490 39 R N 2.668 123.172 120.500 0.007 0.000 2.265 39 R HA 0.528 4.868 4.340 0.000 0.000 0.328 39 R C -1.476 174.831 176.300 0.011 0.000 0.969 39 R CA -0.325 55.782 56.100 0.012 0.000 0.832 39 R CB 0.395 30.702 30.300 0.012 0.000 1.139 39 R HN 0.710 nan 8.270 nan 0.000 0.457 40 I N 4.157 124.735 120.570 0.014 0.000 2.359 40 I HA 0.177 4.347 4.170 0.000 0.000 0.284 40 I C -0.048 176.079 176.117 0.017 0.000 1.018 40 I CA -0.603 60.705 61.300 0.013 0.000 1.173 40 I CB 1.293 39.299 38.000 0.010 0.000 1.326 40 I HN 0.536 nan 8.210 nan 0.000 0.462 44 L N 2.103 123.334 121.223 0.013 0.000 2.262 44 L HA 0.573 4.913 4.340 0.000 0.000 0.197 44 L C 0.858 177.734 176.870 0.009 0.000 1.073 44 L CA 2.585 57.431 54.840 0.010 0.000 0.800 44 L CB 0.258 42.322 42.059 0.008 0.000 0.987 44 L HN 1.017 nan 8.230 nan 0.000 0.470 45 T N -2.385 112.175 114.554 0.010 0.000 2.711 45 T HA 0.300 4.650 4.350 0.000 0.000 0.302 45 T C -1.609 173.097 174.700 0.009 0.000 1.373 45 T CA -0.641 61.464 62.100 0.008 0.000 1.000 45 T CB 0.989 69.861 68.868 0.006 0.000 1.483 45 T HN 0.026 nan 8.240 nan 0.000 0.499 46 Q N 0.857 120.661 119.800 0.007 0.000 2.320 46 Q HA 0.388 4.728 4.340 0.000 0.000 0.311 46 Q C 1.352 177.358 176.000 0.010 0.000 1.083 46 Q CA 1.992 57.798 55.803 0.006 0.000 1.001 46 Q CB -0.206 28.533 28.738 0.002 0.000 1.074 46 Q HN 1.172 nan 8.270 nan 0.000 0.379 47 G N 1.301 110.111 108.800 0.015 0.000 2.189 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.267 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.267 47 G C -0.188 174.725 174.900 0.022 0.000 0.975 47 G CA 0.134 45.247 45.100 0.021 0.000 0.644 47 G HN 0.523 nan 8.290 nan 0.000 0.537 48 V N 2.245 122.170 119.914 0.020 0.000 2.447 48 V HA 0.525 4.645 4.120 0.000 0.000 0.292 48 V C -1.960 174.144 176.094 0.017 0.000 1.021 48 V CA -1.401 60.908 62.300 0.016 0.000 0.850 48 V CB 2.442 34.272 31.823 0.011 0.000 1.005 48 V HN 0.175 nan 8.190 nan 0.000 0.426 49 P HA 0.301 nan 4.420 nan 0.000 0.279 49 P C -0.075 177.244 177.300 0.031 0.000 1.252 49 P CA -0.182 62.927 63.100 0.015 0.000 0.811 49 P CB 1.260 32.963 31.700 0.004 0.000 1.035 50 S N 1.537 117.257 115.700 0.033 0.000 2.600 50 S HA 0.252 4.722 4.470 0.000 0.000 0.265 50 S C 0.388 175.048 174.600 0.099 0.000 1.325 50 S CA -0.555 57.687 58.200 0.069 0.000 1.002 50 S CB -0.116 63.118 63.200 0.058 0.000 0.921 50 S HN 0.411 nan 8.310 nan 0.000 0.554 54 V N 0.723 120.548 119.914 -0.148 0.000 2.323 54 V HA -0.175 3.945 4.120 0.000 0.000 0.244 54 V C 2.071 178.043 176.094 -0.204 0.000 1.041 54 V CA 1.930 64.141 62.300 -0.147 0.000 1.025 54 V CB -0.394 31.355 31.823 -0.124 0.000 0.656 54 V HN 0.139 nan 8.190 nan 0.000 0.451 55 V N 0.934 120.633 119.914 -0.359 0.000 2.287 55 V HA -0.320 3.800 4.120 0.000 0.000 0.248 55 V C 2.437 178.420 176.094 -0.185 0.000 1.053 55 V CA 2.532 64.632 62.300 -0.334 0.000 1.027 55 V CB -0.728 30.781 31.823 -0.524 0.000 0.646 55 V HN 0.691 nan 8.190 nan 0.000 0.447 56 D N 0.038 120.270 120.400 -0.280 0.000 2.104 56 D HA -0.156 4.484 4.640 0.000 0.000 0.194 56 D C 2.022 178.305 176.300 -0.027 0.000 0.994 56 D CA 1.789 55.668 54.000 -0.202 0.000 0.830 56 D CB -0.223 40.403 40.800 -0.290 0.000 0.959 56 D HN 0.218 nan 8.370 nan 0.000 0.452 57 V N -0.043 119.838 119.914 -0.054 0.000 2.295 57 V HA -0.200 3.920 4.120 0.000 0.000 0.246 57 V C 2.764 178.855 176.094 -0.005 0.000 1.049 57 V CA 1.379 63.667 62.300 -0.019 0.000 1.024 57 V CB -0.437 31.368 31.823 -0.029 0.000 0.648 57 V HN 0.148 nan 8.190 nan 0.000 0.447 58 V N 1.028 120.929 119.914 -0.022 0.000 2.332 58 V HA -0.271 3.849 4.120 0.000 0.000 0.248 58 V C 2.694 178.797 176.094 0.015 0.000 1.055 58 V CA 2.623 64.917 62.300 -0.009 0.000 1.038 58 V CB -1.099 30.708 31.823 -0.026 0.000 0.651 58 V HN 0.845 nan 8.190 nan 0.000 0.450 59 T N -2.178 112.399 114.554 0.039 0.000 3.118 59 T HA -0.089 4.261 4.350 0.000 0.000 0.260 59 T C 1.777 176.515 174.700 0.064 0.000 1.139 59 T CA 0.616 62.754 62.100 0.063 0.000 1.085 59 T CB -0.332 68.607 68.868 0.118 0.000 0.934 59 T HN 0.442 nan 8.240 nan 0.000 0.518 60 R N 0.740 121.276 120.500 0.061 0.000 2.148 60 R HA 0.185 4.525 4.340 0.000 0.000 0.227 60 R C 1.331 177.652 176.300 0.034 0.000 1.103 60 R CA 0.787 56.919 56.100 0.053 0.000 0.983 60 R CB 0.055 30.382 30.300 0.044 0.000 0.874 60 R HN 0.574 nan 8.270 nan 0.000 0.451 64 V N 2.819 122.742 119.914 0.015 0.000 2.398 64 V HA 0.260 4.380 4.120 0.000 0.000 0.286 64 V C 1.241 177.345 176.094 0.016 0.000 1.026 64 V CA -0.052 62.258 62.300 0.016 0.000 0.868 64 V CB 1.639 33.466 31.823 0.006 0.000 0.982 64 V HN 0.811 nan 8.190 nan 0.000 0.443 65 E N 4.094 124.312 120.200 0.031 0.000 2.447 65 E HA 0.533 4.883 4.350 0.000 0.000 0.204 65 E C 0.399 177.012 176.600 0.021 0.000 0.977 65 E CA 0.439 56.860 56.400 0.034 0.000 0.950 65 E CB 1.023 30.768 29.700 0.075 0.000 0.975 65 E HN 0.692 nan 8.360 nan 0.000 0.496 66 A N 0.447 123.275 122.820 0.014 0.000 2.604 66 A HA 0.770 5.090 4.320 0.000 0.000 0.295 66 A C -1.546 176.040 177.584 0.003 0.000 1.067 66 A CA -0.355 51.684 52.037 0.004 0.000 0.683 66 A CB 1.834 20.834 19.000 -0.001 0.000 1.281 66 A HN 0.294 nan 8.150 nan 0.000 0.407 67 A N 0.934 123.751 122.820 -0.005 0.000 2.422 67 A HA 0.798 5.118 4.320 0.000 0.000 0.302 67 A C -1.015 176.560 177.584 -0.016 0.000 1.041 67 A CA -0.347 51.697 52.037 0.011 0.000 0.708 67 A CB 0.779 19.797 19.000 0.029 0.000 1.257 67 A HN 0.843 nan 8.150 nan 0.000 0.414 68 I N 2.187 122.780 120.570 0.038 0.000 2.474 68 I HA 0.545 4.715 4.170 0.000 0.000 0.294 68 I C -0.717 175.537 176.117 0.228 0.000 1.005 68 I CA -0.483 60.850 61.300 0.056 0.000 1.113 68 I CB 1.764 39.804 38.000 0.066 0.000 1.289 68 I HN 0.522 nan 8.210 nan 0.000 0.436 69 L N 4.085 125.363 121.223 0.092 0.000 2.350 69 L HA 0.736 5.076 4.340 0.000 0.000 0.260 69 L C -0.041 176.901 176.870 0.119 0.000 1.015 69 L CA -0.963 53.936 54.840 0.099 0.000 0.821 69 L CB 2.031 44.080 42.059 -0.017 0.000 1.370 69 L HN 0.645 nan 8.230 nan 0.000 0.416 70 A N 0.128 122.878 122.820 -0.115 0.000 2.401 70 A HA 0.341 4.661 4.320 0.000 0.000 0.259 70 A C 1.013 178.589 177.584 -0.014 0.000 1.103 70 A CA -0.143 51.849 52.037 -0.075 0.000 0.789 70 A CB 0.431 19.300 19.000 -0.218 0.000 1.035 70 A HN 0.850 nan 8.150 nan 0.000 0.491 71 T N 1.926 116.485 114.554 0.007 0.000 2.803 71 T HA -0.143 4.207 4.350 0.000 0.000 0.269 71 T C 1.451 175.981 174.700 -0.282 0.000 1.052 71 T CA 2.283 64.321 62.100 -0.102 0.000 1.136 71 T CB -0.202 68.607 68.868 -0.098 0.000 0.864 71 T HN 0.817 nan 8.240 nan 0.000 0.467 72 E N 0.586 120.534 120.200 -0.420 0.000 2.267 72 E HA 0.004 4.354 4.350 0.000 0.000 0.197 72 E C 1.890 178.156 176.600 -0.557 0.000 0.998 72 E CA 0.297 56.305 56.400 -0.654 0.000 0.830 72 E CB -0.380 28.518 29.700 -1.337 0.000 0.751 72 E HN 0.489 nan 8.360 nan 0.000 0.491 73 I N 0.642 120.960 120.570 -0.420 0.000 2.361 73 I HA -0.343 3.827 4.170 0.000 0.000 0.251 73 I C 1.662 177.591 176.117 -0.314 0.000 1.133 73 I CA 1.261 62.401 61.300 -0.267 0.000 1.413 73 I CB 0.089 37.980 38.000 -0.182 0.000 1.073 73 I HN 0.067 nan 8.210 nan 0.000 0.424 74 K N -0.034 120.104 120.400 -0.437 0.000 2.026 74 K HA -0.208 4.112 4.320 0.000 0.000 0.208 74 K C 2.129 178.600 176.600 -0.215 0.000 1.048 74 K CA 1.330 57.352 56.287 -0.442 0.000 0.929 74 K CB -0.099 32.133 32.500 -0.447 0.000 0.713 74 K HN 0.347 nan 8.250 nan 0.000 0.439 75 Q N 0.255 119.936 119.800 -0.199 0.000 2.163 75 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 75 Q C 1.694 177.639 176.000 -0.092 0.000 0.954 75 Q CA 1.276 57.002 55.803 -0.128 0.000 0.851 75 Q CB 0.396 29.057 28.738 -0.128 0.000 0.928 75 Q HN 0.436 nan 8.270 nan 0.000 0.459 76 Q N -0.399 119.339 119.800 -0.103 0.000 2.319 76 Q HA 0.079 4.420 4.340 0.000 0.000 0.209 76 Q C 0.232 176.227 176.000 -0.009 0.000 0.884 76 Q CA 0.035 55.816 55.803 -0.036 0.000 0.938 76 Q CB 0.672 29.417 28.738 0.012 0.000 1.098 76 Q HN 0.028 nan 8.270 nan 0.000 0.517 77 N N 0.025 118.708 118.700 -0.028 0.000 2.639 77 N HA 0.097 4.837 4.740 0.000 0.000 0.265 77 N C -2.323 173.199 175.510 0.021 0.000 1.689 77 N CA -1.315 51.729 53.050 -0.009 0.000 0.813 77 N CB 0.867 39.342 38.487 -0.021 0.000 1.353 77 N HN -0.100 nan 8.380 nan 0.000 0.510 78 P HA -0.171 nan 4.420 nan 0.000 0.217 78 P C 1.314 178.675 177.300 0.102 0.000 1.150 78 P CA 1.014 64.164 63.100 0.082 0.000 0.832 78 P CB 0.699 32.425 31.700 0.043 0.000 0.787 79 Q N -0.560 119.275 119.800 0.058 0.000 2.061 79 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 79 Q C 2.279 178.317 176.000 0.064 0.000 0.984 79 Q CA 1.296 57.128 55.803 0.049 0.000 0.846 79 Q CB -0.576 28.180 28.738 0.031 0.000 0.902 79 Q HN 0.150 nan 8.270 nan 0.000 0.421 80 L N -0.172 121.089 121.223 0.063 0.000 2.093 80 L HA -0.176 4.164 4.340 0.000 0.000 0.208 80 L C 2.436 179.382 176.870 0.127 0.000 1.085 80 L CA 1.666 56.549 54.840 0.072 0.000 0.755 80 L CB -0.532 41.528 42.059 0.002 0.000 0.904 80 L HN 0.342 nan 8.230 nan 0.000 0.435 81 H N -0.664 118.421 119.070 0.025 0.000 2.289 81 H HA -0.188 4.368 4.556 0.000 0.000 0.296 81 H C 1.796 177.173 175.328 0.082 0.000 1.091 81 H CA 1.840 57.923 56.048 0.060 0.000 1.274 81 H CB 0.384 30.174 29.762 0.047 0.000 1.364 81 H HN 0.379 nan 8.280 nan 0.000 0.490 82 E N -0.168 120.025 120.200 -0.011 0.000 2.106 82 E HA -0.083 4.267 4.350 0.000 0.000 0.192 82 E C 2.291 178.880 176.600 -0.018 0.000 0.984 82 E CA 1.154 57.507 56.400 -0.078 0.000 0.806 82 E CB -0.463 29.228 29.700 -0.014 0.000 0.750 82 E HN 0.525 nan 8.360 nan 0.000 0.458 83 T N 1.985 116.561 114.554 0.038 0.000 2.788 83 T HA -0.144 4.206 4.350 0.000 0.000 0.268 83 T C 1.892 176.651 174.700 0.099 0.000 1.044 83 T CA 0.925 63.064 62.100 0.065 0.000 1.139 83 T CB -0.222 68.693 68.868 0.078 0.000 0.867 83 T HN 0.035 nan 8.240 nan 0.000 0.454 84 L N 0.837 122.135 121.223 0.124 0.000 2.056 84 L HA 0.125 4.465 4.340 0.000 0.000 0.207 84 L C 2.127 179.066 176.870 0.115 0.000 1.078 84 L CA 1.478 56.427 54.840 0.181 0.000 0.749 84 L CB -0.713 41.507 42.059 0.269 0.000 0.901 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 L N -1.147 120.081 121.223 0.009 0.000 2.046 85 L HA -0.220 4.120 4.340 0.000 0.000 0.208 85 L C 2.353 179.216 176.870 -0.012 0.000 1.077 85 L CA 1.807 56.626 54.840 -0.035 0.000 0.747 85 L CB -1.074 40.901 42.059 -0.140 0.000 0.896 85 L HN 0.288 nan 8.230 nan 0.000 0.432 86 T N -2.063 112.493 114.554 0.004 0.000 2.684 86 T HA -0.286 4.064 4.350 0.000 0.000 0.267 86 T C 1.814 176.524 174.700 0.015 0.000 1.036 86 T CA 1.858 63.964 62.100 0.009 0.000 1.148 86 T CB -0.386 68.498 68.868 0.027 0.000 0.863 86 T HN 0.431 nan 8.240 nan 0.000 0.436 87 H N 0.926 119.980 119.070 -0.026 0.000 2.353 87 H HA 0.082 4.638 4.556 0.000 0.000 0.300 87 H C 1.978 177.266 175.328 -0.067 0.000 1.090 87 H CA 1.286 57.311 56.048 -0.039 0.000 1.327 87 H CB -0.536 29.218 29.762 -0.014 0.000 1.383 87 H HN 0.253 nan 8.280 nan 0.000 0.508 88 L N -0.019 121.128 121.223 -0.125 0.000 2.201 88 L HA -0.102 4.238 4.340 0.000 0.000 0.212 88 L C 2.565 179.330 176.870 -0.175 0.000 1.105 88 L CA 1.369 56.112 54.840 -0.162 0.000 0.775 88 L CB -0.321 41.718 42.059 -0.035 0.000 0.913 88 L HN 0.421 nan 8.230 nan 0.000 0.440 89 E N -0.232 119.886 120.200 -0.136 0.000 2.072 89 E HA -0.243 4.107 4.350 0.000 0.000 0.191 89 E C 2.221 178.706 176.600 -0.192 0.000 0.985 89 E CA 1.103 57.430 56.400 -0.121 0.000 0.801 89 E CB 0.100 29.756 29.700 -0.073 0.000 0.750 89 E HN 0.533 nan 8.360 nan 0.000 0.452 90 Q N 0.010 119.645 119.800 -0.275 0.000 2.123 90 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 90 Q C 2.237 177.749 176.000 -0.812 0.000 0.966 90 Q CA 0.657 56.193 55.803 -0.446 0.000 0.845 90 Q CB -0.005 28.513 28.738 -0.366 0.000 0.907 90 Q HN 0.198 nan 8.270 nan 0.000 0.439 91 L N 1.487 122.324 121.223 -0.644 0.000 2.017 91 L HA -0.252 4.088 4.340 0.000 0.000 0.208 91 L C 2.506 179.205 176.870 -0.284 0.000 1.073 91 L CA 2.032 56.566 54.840 -0.511 0.000 0.745 91 L CB -0.597 41.211 42.059 -0.419 0.000 0.894 91 L HN 0.273 nan 8.230 nan 0.000 0.432 92 Q N -1.447 118.226 119.800 -0.212 0.000 2.167 92 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 92 Q C 2.060 178.017 176.000 -0.072 0.000 0.970 92 Q CA 1.765 57.504 55.803 -0.107 0.000 0.855 92 Q CB -0.542 28.148 28.738 -0.080 0.000 0.911 92 Q HN 0.645 nan 8.270 nan 0.000 0.438 93 Q N 0.167 119.906 119.800 -0.101 0.000 2.084 93 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 93 Q C 1.922 177.981 176.000 0.099 0.000 0.978 93 Q CA 1.866 57.663 55.803 -0.010 0.000 0.844 93 Q CB -0.100 28.636 28.738 -0.003 0.000 0.898 93 Q HN 0.707 nan 8.270 nan 0.000 0.426 94 H N -0.374 118.673 119.070 -0.039 0.000 2.353 94 H HA -0.105 4.451 4.556 0.000 0.000 0.300 94 H C 1.943 177.255 175.328 -0.027 0.000 1.090 94 H CA 0.879 56.908 56.048 -0.032 0.000 1.327 94 H CB 0.196 29.935 29.762 -0.038 0.000 1.383 94 H HN 0.307 nan 8.280 nan 0.000 0.508 95 Q N -0.132 119.723 119.800 0.092 0.000 2.311 95 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 95 Q C 1.247 177.260 176.000 0.021 0.000 0.954 95 Q CA 0.509 56.335 55.803 0.039 0.000 0.885 95 Q CB 0.665 29.409 28.738 0.009 0.000 0.963 95 Q HN 0.649 nan 8.270 nan 0.000 0.471 96 G N 2.326 111.139 108.800 0.021 0.000 2.160 96 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 96 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 96 G C -0.177 174.723 174.900 -0.000 0.000 1.022 96 G CA 0.503 45.609 45.100 0.010 0.000 0.741 96 G HN 0.461 nan 8.290 nan 0.000 0.508 97 N N -1.334 117.362 118.700 -0.006 0.000 3.343 97 N HA 0.774 5.514 4.740 0.000 0.000 0.330 97 N C -0.824 174.679 175.510 -0.013 0.000 1.560 97 N CA -0.046 52.999 53.050 -0.008 0.000 0.752 97 N CB 1.327 39.809 38.487 -0.008 0.000 1.863 97 N HN 0.350 nan 8.380 nan 0.000 0.636 98 T N 0.049 114.597 114.554 -0.009 0.000 2.847 98 T HA 0.526 4.876 4.350 0.000 0.000 0.291 98 T C -0.817 173.878 174.700 -0.008 0.000 0.998 98 T CA -0.652 61.441 62.100 -0.011 0.000 0.967 98 T CB -0.332 68.533 68.868 -0.004 0.000 0.954 98 T HN 0.405 nan 8.240 nan 0.000 0.441 99 I N 5.196 125.756 120.570 -0.017 0.000 2.379 99 I HA 0.290 4.460 4.170 0.000 0.000 0.290 99 I C 0.663 176.776 176.117 -0.007 0.000 1.063 99 I CA -0.506 60.786 61.300 -0.013 0.000 1.351 99 I CB 0.840 38.825 38.000 -0.026 0.000 1.410 99 I HN 0.470 nan 8.210 nan 0.000 0.505 100 K N 6.984 127.384 120.400 -0.000 0.000 2.339 100 K HA 0.367 4.687 4.320 0.000 0.000 0.286 100 K C -0.929 175.662 176.600 -0.015 0.000 1.050 100 K CA -0.343 55.945 56.287 0.001 0.000 0.956 100 K CB 0.581 33.085 32.500 0.007 0.000 0.990 100 K HN 0.419 nan 8.250 nan 0.000 0.475 101 I N 3.576 124.133 120.570 -0.021 0.000 2.377 101 I HA 0.201 4.371 4.170 0.000 0.000 0.293 101 I C -0.365 175.678 176.117 -0.124 0.000 0.987 101 I CA 0.201 61.447 61.300 -0.089 0.000 1.185 101 I CB 1.866 39.825 38.000 -0.068 0.000 1.341 101 I HN 0.764 nan 8.210 nan 0.000 0.455 102 S N 4.582 120.133 115.700 -0.247 0.000 2.618 102 S HA 0.765 5.235 4.470 0.000 0.000 0.277 102 S C -1.416 172.960 174.600 -0.373 0.000 1.138 102 S CA -0.796 57.299 58.200 -0.174 0.000 0.844 102 S CB 1.442 64.631 63.200 -0.018 0.000 1.127 102 S HN 0.316 nan 8.310 nan 0.000 0.474 103 Y N 0.451 120.794 120.300 0.071 0.000 2.425 103 Y HA 0.709 5.259 4.550 0.000 0.000 0.344 103 Y C 0.611 176.548 175.900 0.062 0.000 0.969 103 Y CA -0.423 57.715 58.100 0.063 0.000 1.052 103 Y CB 2.598 41.070 38.460 0.020 0.000 1.215 103 Y HN 1.059 nan 8.280 nan 0.000 0.451 104 T N -2.703 111.987 114.554 0.226 0.000 2.838 104 T HA 0.534 4.884 4.350 0.000 0.000 0.292 104 T C -0.145 174.643 174.700 0.146 0.000 1.113 104 T CA -1.021 61.177 62.100 0.164 0.000 1.008 104 T CB 1.215 70.176 68.868 0.156 0.000 1.259 104 T HN 0.633 nan 8.240 nan 0.000 0.520 105 T N -1.001 113.618 114.554 0.107 0.000 2.903 105 T HA 0.119 4.469 4.350 0.000 0.000 0.314 105 T C 1.078 175.877 174.700 0.164 0.000 1.078 105 T CA 0.243 62.399 62.100 0.093 0.000 1.114 105 T CB 0.306 69.216 68.868 0.071 0.000 0.987 105 T HN 0.856 nan 8.240 nan 0.000 0.548 106 H N 1.017 120.113 119.070 0.042 0.000 2.387 106 H HA -0.065 4.491 4.556 0.000 0.000 0.299 106 H C 1.986 177.426 175.328 0.187 0.000 1.099 106 H CA 2.200 58.314 56.048 0.111 0.000 1.315 106 H CB -0.059 29.782 29.762 0.132 0.000 1.380 106 H HN 0.702 nan 8.280 nan 0.000 0.513 107 E N 0.116 120.363 120.200 0.078 0.000 2.085 107 E HA -0.208 4.142 4.350 0.000 0.000 0.194 107 E C 2.213 178.821 176.600 0.014 0.000 0.994 107 E CA 1.308 57.712 56.400 0.007 0.000 0.801 107 E CB -0.256 29.469 29.700 0.041 0.000 0.743 107 E HN 0.549 nan 8.360 nan 0.000 0.453 108 Q N -0.032 119.805 119.800 0.063 0.000 2.123 108 Q HA -0.075 4.265 4.340 0.000 0.000 0.199 108 Q C 1.945 177.991 176.000 0.076 0.000 0.966 108 Q CA 0.896 56.734 55.803 0.058 0.000 0.845 108 Q CB -0.558 28.221 28.738 0.069 0.000 0.907 108 Q HN 0.265 nan 8.270 nan 0.000 0.439 109 F N 0.920 120.851 119.950 -0.030 0.000 2.095 109 F HA -0.207 4.320 4.527 0.000 0.000 0.298 109 F C 1.794 177.554 175.800 -0.066 0.000 1.104 109 F CA 1.889 59.877 58.000 -0.021 0.000 1.232 109 F CB -0.018 39.008 39.000 0.043 0.000 0.987 109 F HN 0.024 nan 8.300 nan 0.000 0.475 110 K N 0.174 120.616 120.400 0.069 0.000 2.063 110 K HA -0.222 4.098 4.320 0.000 0.000 0.208 110 K C 2.075 178.631 176.600 -0.074 0.000 1.048 110 K CA 1.885 58.153 56.287 -0.032 0.000 0.928 110 K CB -0.194 32.246 32.500 -0.100 0.000 0.713 110 K HN 0.253 nan 8.250 nan 0.000 0.442 111 K N 0.697 121.062 120.400 -0.059 0.000 2.057 111 K HA -0.098 4.222 4.320 0.000 0.000 0.207 111 K C 2.016 178.562 176.600 -0.090 0.000 1.049 111 K CA 1.133 57.385 56.287 -0.058 0.000 0.931 111 K CB -0.085 32.395 32.500 -0.034 0.000 0.714 111 K HN 0.063 nan 8.250 nan 0.000 0.440 112 L N 0.788 121.931 121.223 -0.133 0.000 2.131 112 L HA -0.184 4.156 4.340 0.000 0.000 0.210 112 L C 2.576 179.324 176.870 -0.204 0.000 1.092 112 L CA 1.535 56.272 54.840 -0.171 0.000 0.759 112 L CB -0.985 40.947 42.059 -0.211 0.000 0.903 112 L HN 0.400 nan 8.230 nan 0.000 0.435 113 T N -2.662 111.739 114.554 -0.255 0.000 2.849 113 T HA -0.166 4.184 4.350 0.000 0.000 0.270 113 T C 1.893 176.530 174.700 -0.106 0.000 1.066 113 T CA 0.926 62.907 62.100 -0.198 0.000 1.130 113 T CB -0.378 68.394 68.868 -0.160 0.000 0.864 113 T HN 0.328 nan 8.240 nan 0.000 0.481 114 A N 1.946 124.715 122.820 -0.086 0.000 2.070 114 A HA -0.067 4.253 4.320 0.000 0.000 0.220 114 A C 1.920 179.472 177.584 -0.053 0.000 1.159 114 A CA 1.534 53.538 52.037 -0.055 0.000 0.656 114 A CB -0.455 18.518 19.000 -0.045 0.000 0.800 114 A HN 0.525 nan 8.150 nan 0.000 0.453 115 D N -0.301 120.059 120.400 -0.068 0.000 2.349 115 D HA 0.078 4.718 4.640 0.000 0.000 0.214 115 D C 0.946 177.211 176.300 -0.059 0.000 1.063 115 D CA 0.710 54.674 54.000 -0.059 0.000 0.847 115 D CB 0.063 40.825 40.800 -0.064 0.000 0.933 115 D HN 0.517 nan 8.370 nan 0.000 0.513 116 S N 0.010 115.671 115.700 -0.065 0.000 2.614 116 S HA 0.108 4.578 4.470 0.000 0.000 0.265 116 S C 1.263 175.841 174.600 -0.036 0.000 1.303 116 S CA -0.489 57.677 58.200 -0.056 0.000 1.000 116 S CB 1.835 64.998 63.200 -0.062 0.000 0.935 116 S HN -0.135 nan 8.310 nan 0.000 0.551 117 Q N 0.346 120.130 119.800 -0.028 0.000 2.187 117 Q HA 0.285 4.625 4.340 0.000 0.000 0.199 117 Q C 0.675 176.668 176.000 -0.013 0.000 0.957 117 Q CA 1.197 56.989 55.803 -0.018 0.000 0.857 117 Q CB -0.277 28.453 28.738 -0.014 0.000 0.929 117 Q HN 0.897 nan 8.270 nan 0.000 0.453 118 A N -0.504 122.309 122.820 -0.012 0.000 2.608 118 A HA 0.552 4.872 4.320 0.000 0.000 0.292 118 A C -1.406 176.179 177.584 0.002 0.000 1.066 118 A CA -0.622 51.413 52.037 -0.004 0.000 0.676 118 A CB 1.470 20.470 19.000 0.000 0.000 1.277 118 A HN -0.073 nan 8.150 nan 0.000 0.413 119 V N 1.933 121.853 119.914 0.011 0.000 2.384 119 V HA 0.413 4.533 4.120 0.000 0.000 0.287 119 V C -0.433 175.681 176.094 0.034 0.000 1.020 119 V CA -0.129 62.188 62.300 0.029 0.000 0.850 119 V CB 1.183 33.028 31.823 0.036 0.000 0.987 119 V HN 0.639 nan 8.190 nan 0.000 0.436 120 I N 5.300 125.894 120.570 0.040 0.000 2.297 120 I HA 0.431 4.601 4.170 0.000 0.000 0.291 120 I C 0.554 176.704 176.117 0.056 0.000 1.033 120 I CA -0.219 61.102 61.300 0.034 0.000 1.253 120 I CB 0.741 38.751 38.000 0.016 0.000 1.396 120 I HN 0.522 nan 8.210 nan 0.000 0.476 121 R N 5.545 126.075 120.500 0.052 0.000 2.234 121 R HA 0.336 4.676 4.340 0.000 0.000 0.324 121 R C 0.132 176.467 176.300 0.059 0.000 1.054 121 R CA -0.197 55.941 56.100 0.065 0.000 0.912 121 R CB 0.951 31.282 30.300 0.051 0.000 1.030 121 R HN 0.813 nan 8.270 nan 0.000 0.455 122 S N 2.109 117.860 115.700 0.084 0.000 2.738 122 S HA 0.366 4.836 4.470 0.000 0.000 0.284 122 S C 0.962 175.602 174.600 0.067 0.000 1.146 122 S CA -0.480 57.766 58.200 0.076 0.000 0.997 122 S CB 1.704 64.974 63.200 0.118 0.000 1.081 122 S HN 0.671 nan 8.310 nan 0.000 0.553 123 G N -0.711 108.122 108.800 0.055 0.000 3.181 123 G HA2 0.177 4.137 3.960 0.000 0.000 0.219 123 G HA3 0.177 4.137 3.960 0.000 0.000 0.219 123 G C 0.184 175.109 174.900 0.042 0.000 1.182 123 G CA -0.252 44.872 45.100 0.040 0.000 0.791 123 G HN 0.735 nan 8.290 nan 0.000 0.537 124 E N -0.377 119.864 120.200 0.067 0.000 2.415 124 E HA 0.183 4.533 4.350 0.000 0.000 0.263 124 E C 0.652 177.256 176.600 0.006 0.000 0.995 124 E CA -0.057 56.376 56.400 0.055 0.000 0.915 124 E CB 0.481 30.244 29.700 0.105 0.000 0.951 124 E HN 0.051 nan 8.360 nan 0.000 0.449 125 C N 3.329 122.621 119.300 -0.012 0.000 3.228 125 C HA 0.199 4.659 4.460 0.000 0.000 0.290 125 C C 0.553 175.506 174.990 -0.062 0.000 1.301 125 C CA 0.336 59.332 59.018 -0.036 0.000 1.703 125 C CB -1.189 26.536 27.740 -0.024 0.000 2.141 125 C HN 0.762 nan 8.230 nan 0.000 0.656 126 S N 2.199 117.860 115.700 -0.065 0.000 2.600 126 S HA 0.407 4.878 4.470 0.000 0.000 0.265 126 S C -2.904 171.615 174.600 -0.134 0.000 1.325 126 S CA -0.619 57.532 58.200 -0.081 0.000 1.002 126 S CB -0.049 63.112 63.200 -0.066 0.000 0.921 126 S HN 0.169 nan 8.310 nan 0.000 0.554 127 P HA 0.297 nan 4.420 nan 0.000 0.279 127 P C -0.785 176.421 177.300 -0.157 0.000 1.239 127 P CA -0.193 62.776 63.100 -0.218 0.000 0.789 127 P CB -0.313 31.336 31.700 -0.085 0.000 0.933 128 Y N -0.392 119.746 120.300 -0.270 0.000 3.825 128 Y HA -0.238 4.312 4.550 0.000 0.000 0.221 128 Y C 0.888 176.571 175.900 -0.363 0.000 1.195 128 Y CA 0.656 58.548 58.100 -0.345 0.000 1.699 128 Y CB -2.585 35.661 38.460 -0.355 0.000 1.531 128 Y HN 0.449 nan 8.280 nan 0.000 0.640 129 A N 1.143 123.778 122.820 -0.309 0.000 3.063 129 A HA 0.426 4.746 4.320 0.000 0.000 0.263 129 A C 0.243 177.502 177.584 -0.542 0.000 1.736 129 A CA -0.202 51.450 52.037 -0.642 0.000 1.408 129 A CB -0.364 18.268 19.000 -0.614 0.000 1.108 129 A HN 0.375 nan 8.150 nan 0.000 0.621 130 N N 0.126 118.655 118.700 -0.285 0.000 2.310 130 N HA 0.466 5.206 4.740 0.000 0.000 0.292 130 N C -1.729 173.966 175.510 0.309 0.000 1.049 130 N CA -0.331 52.798 53.050 0.131 0.000 0.849 130 N CB 2.429 40.962 38.487 0.077 0.000 1.532 130 N HN 0.185 nan 8.380 nan 0.000 0.479 131 V N 2.535 122.821 119.914 0.620 0.000 2.841 131 V HA 0.559 4.679 4.120 0.000 0.000 0.310 131 V C -1.001 175.346 176.094 0.423 0.000 1.090 131 V CA -0.724 61.909 62.300 0.555 0.000 0.930 131 V CB 2.135 34.230 31.823 0.454 0.000 1.014 131 V HN 0.546 nan 8.190 nan 0.000 0.425 132 I N 6.857 127.598 120.570 0.285 0.000 2.321 132 I HA 0.393 4.563 4.170 0.000 0.000 0.291 132 I C -0.522 175.628 176.117 0.056 0.000 0.998 132 I CA -0.299 61.028 61.300 0.045 0.000 1.227 132 I CB 1.329 39.240 38.000 -0.147 0.000 1.368 132 I HN 0.372 nan 8.210 nan 0.000 0.466 133 L N 6.344 127.590 121.223 0.038 0.000 2.282 133 L HA 0.438 4.778 4.340 0.000 0.000 0.288 133 L C -0.676 176.196 176.870 0.004 0.000 1.033 133 L CA -0.527 54.329 54.840 0.027 0.000 0.807 133 L CB 1.334 43.410 42.059 0.029 0.000 1.209 133 L HN 0.630 nan 8.230 nan 0.000 0.423 134 C N 2.804 122.105 119.300 0.002 0.000 2.319 134 C HA 0.700 5.160 4.460 0.000 0.000 0.335 134 C C 0.852 175.852 174.990 0.016 0.000 1.274 134 C CA -1.108 57.906 59.018 -0.007 0.000 1.806 134 C CB 0.603 28.331 27.740 -0.020 0.000 2.329 134 C HN 0.856 nan 8.230 nan 0.000 0.524 135 A N 2.765 125.598 122.820 0.022 0.000 2.409 135 A HA 0.738 5.058 4.320 0.000 0.000 0.262 135 A C 0.470 178.138 177.584 0.141 0.000 1.113 135 A CA 0.312 52.383 52.037 0.057 0.000 0.790 135 A CB -0.095 18.933 19.000 0.047 0.000 1.046 135 A HN 1.484 nan 8.150 nan 0.000 0.496 136 G N 0.065 108.946 108.800 0.136 0.000 2.616 136 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 -1.003 173.921 174.900 0.040 0.000 1.489 136 G CA 0.186 45.398 45.100 0.188 0.000 0.836 136 G HN 1.964 nan 8.290 nan 0.000 0.527 137 V N -1.492 118.391 119.914 -0.051 0.000 3.001 137 V HA 0.932 5.052 4.120 0.000 0.000 0.314 137 V C 0.466 176.506 176.094 -0.089 0.000 1.099 137 V CA 0.009 62.275 62.300 -0.057 0.000 0.989 137 V CB 1.331 33.120 31.823 -0.056 0.000 1.040 137 V HN 1.299 nan 8.190 nan 0.000 0.434 138 T N 0.000 114.521 114.554 -0.055 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 138 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658