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 2i2u_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.595 176.600 -0.009 0.000 1.382 9 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 9 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 10 L N -1.429 119.787 121.223 -0.010 0.000 2.852 10 L HA 0.665 5.005 4.340 0.000 0.000 0.268 10 L C -1.748 175.113 176.870 -0.014 0.000 1.033 10 L CA -1.081 53.751 54.840 -0.012 0.000 1.029 10 L CB 0.210 42.262 42.059 -0.011 0.000 1.598 10 L HN -0.078 nan 8.230 nan 0.000 0.358 11 Q N -1.550 118.240 119.800 -0.016 0.000 2.269 11 Q HA 0.654 4.994 4.340 0.000 0.000 0.263 11 Q C -1.576 174.412 176.000 -0.020 0.000 0.983 11 Q CA -0.586 55.206 55.803 -0.018 0.000 0.777 11 Q CB 2.396 31.122 28.738 -0.020 0.000 1.273 11 Q HN 0.476 nan 8.270 nan 0.000 0.440 12 E N 2.857 123.046 120.200 -0.020 0.000 2.194 12 E HA 0.253 4.603 4.350 0.000 0.000 0.284 12 E C -0.496 176.090 176.600 -0.024 0.000 1.035 12 E CA -0.669 55.718 56.400 -0.022 0.000 0.836 12 E CB 0.903 30.591 29.700 -0.019 0.000 1.070 12 E HN 0.314 nan 8.360 nan 0.000 0.401 13 K N 2.346 122.728 120.400 -0.030 0.000 2.139 13 K HA 0.505 4.825 4.320 0.000 0.000 0.243 13 K C -0.265 176.316 176.600 -0.032 0.000 0.983 13 K CA -0.818 55.451 56.287 -0.031 0.000 0.890 13 K CB 1.556 34.034 32.500 -0.036 0.000 1.090 13 K HN 0.339 nan 8.250 nan 0.000 0.445 14 L N 1.553 122.760 121.223 -0.027 0.000 2.327 14 L HA 0.498 4.838 4.340 0.000 0.000 0.258 14 L C -0.229 176.631 176.870 -0.017 0.000 1.024 14 L CA -0.520 54.305 54.840 -0.025 0.000 0.825 14 L CB 1.744 43.790 42.059 -0.023 0.000 1.386 14 L HN 0.700 nan 8.230 nan 0.000 0.417 15 I N 0.681 121.245 120.570 -0.010 0.000 4.305 15 I HA 0.464 4.634 4.170 0.000 0.000 0.258 15 I C 0.731 176.857 176.117 0.014 0.000 0.792 15 I CA -0.086 61.218 61.300 0.006 0.000 2.590 15 I CB -0.113 37.900 38.000 0.022 0.000 1.507 15 I HN 0.638 nan 8.210 nan 0.000 0.504 16 A N 0.792 123.629 122.820 0.028 0.000 2.240 16 A HA 0.772 5.092 4.320 0.000 0.000 0.292 16 A C -0.616 176.975 177.584 0.013 0.000 1.121 16 A CA -0.368 51.689 52.037 0.034 0.000 0.851 16 A CB 1.528 20.568 19.000 0.068 0.000 1.167 16 A HN 0.459 nan 8.150 nan 0.000 0.503 17 V N 1.173 121.099 119.914 0.020 0.000 2.769 17 V HA 0.484 4.604 4.120 0.000 0.000 0.247 17 V C -1.944 174.158 176.094 0.014 0.000 1.794 17 V CA 0.130 62.434 62.300 0.007 0.000 0.860 17 V CB 1.411 33.235 31.823 0.002 0.000 1.327 17 V HN 2.038 nan 8.190 nan 0.000 0.476 18 N N 4.136 122.839 118.700 0.005 0.000 3.386 18 N HA 0.551 5.291 4.740 0.000 0.000 0.305 18 N C -1.249 174.222 175.510 -0.065 0.000 1.380 18 N CA -0.744 52.291 53.050 -0.025 0.000 0.832 18 N CB 0.939 39.420 38.487 -0.010 0.000 1.714 18 N HN 0.878 nan 8.380 nan 0.000 0.419 19 R N 0.050 120.492 120.500 -0.096 0.000 2.535 19 R HA 0.651 4.992 4.340 0.000 0.000 0.274 19 R C -1.265 174.978 176.300 -0.095 0.000 1.090 19 R CA -0.713 55.308 56.100 -0.131 0.000 0.930 19 R CB 1.568 31.710 30.300 -0.262 0.000 1.223 19 R HN 0.653 nan 8.270 nan 0.000 0.441 20 V N -0.194 119.672 119.914 -0.081 0.000 3.302 20 V HA 0.694 4.814 4.120 0.000 0.000 0.304 20 V C -0.332 175.715 176.094 -0.077 0.000 1.209 20 V CA -0.745 61.516 62.300 -0.065 0.000 1.032 20 V CB 1.686 33.481 31.823 -0.046 0.000 1.219 20 V HN 0.673 nan 8.190 nan 0.000 0.469 21 S N -0.002 115.662 115.700 -0.060 0.000 2.457 21 S HA 0.472 4.942 4.470 0.000 0.000 0.289 21 S C 0.235 174.796 174.600 -0.065 0.000 1.163 21 S CA -0.532 57.631 58.200 -0.061 0.000 1.078 21 S CB 1.013 64.189 63.200 -0.040 0.000 0.987 21 S HN 0.911 nan 8.310 nan 0.000 0.482 22 K N 2.514 122.864 120.400 -0.083 0.000 2.324 22 K HA 0.126 4.446 4.320 0.000 0.000 0.222 22 K C 0.076 176.639 176.600 -0.061 0.000 1.107 22 K CA 0.968 57.207 56.287 -0.080 0.000 0.873 22 K CB -0.386 32.044 32.500 -0.116 0.000 1.270 22 K HN 0.819 nan 8.250 nan 0.000 0.456 23 T N 2.057 116.571 114.554 -0.066 0.000 2.286 23 T HA -0.107 4.243 4.350 0.000 0.000 0.529 23 T C 0.866 175.550 174.700 -0.028 0.000 0.839 23 T CA 0.601 62.679 62.100 -0.038 0.000 2.802 23 T CB -1.022 67.833 68.868 -0.022 0.000 1.699 23 T HN 0.211 nan 8.240 nan 0.000 0.428 24 V N 2.228 122.126 119.914 -0.026 0.000 3.078 24 V HA 0.170 4.290 4.120 0.000 0.000 0.265 24 V C 1.398 177.486 176.094 -0.009 0.000 1.122 24 V CA 2.006 64.296 62.300 -0.018 0.000 1.141 24 V CB -0.908 30.906 31.823 -0.016 0.000 0.735 24 V HN 1.140 nan 8.190 nan 0.000 0.498 25 K N -1.063 119.334 120.400 -0.005 0.000 3.148 25 K HA 0.339 4.659 4.320 0.000 0.000 0.107 25 K C 0.283 176.886 176.600 0.006 0.000 0.961 25 K CA 0.141 56.428 56.287 0.000 0.000 1.018 25 K CB -0.473 32.029 32.500 0.002 0.000 0.730 25 K HN 1.189 nan 8.250 nan 0.000 0.340 26 G N -0.283 108.521 108.800 0.006 0.000 2.511 26 G HA2 0.288 4.248 3.960 0.000 0.000 0.205 26 G HA3 0.288 4.248 3.960 0.000 0.000 0.205 26 G C -0.083 174.833 174.900 0.026 0.000 1.098 26 G CA -0.379 44.730 45.100 0.015 0.000 0.812 26 G HN 0.908 nan 8.290 nan 0.000 0.497 27 G N -0.015 108.795 108.800 0.017 0.000 2.718 27 G HA2 0.537 4.497 3.960 0.000 0.000 0.302 27 G HA3 0.537 4.497 3.960 0.000 0.000 0.302 27 G C -0.041 174.844 174.900 -0.024 0.000 2.393 27 G CA -0.005 45.115 45.100 0.033 0.000 0.854 27 G HN 0.498 nan 8.290 nan 0.000 0.388 28 R N 1.104 121.594 120.500 -0.017 0.000 3.255 28 R HA 0.348 4.688 4.340 0.000 0.000 0.268 28 R C 0.071 176.238 176.300 -0.223 0.000 1.121 28 R CA -0.181 55.874 56.100 -0.075 0.000 1.133 28 R CB 0.291 30.575 30.300 -0.027 0.000 1.038 28 R HN 0.282 nan 8.270 nan 0.000 0.523 29 I N 1.683 122.105 120.570 -0.246 0.000 2.498 29 I HA 0.182 4.352 4.170 0.000 0.000 0.301 29 I C -0.474 175.452 176.117 -0.318 0.000 0.984 29 I CA -0.308 60.735 61.300 -0.429 0.000 1.204 29 I CB 1.435 39.277 38.000 -0.263 0.000 1.362 29 I HN 0.589 nan 8.210 nan 0.000 0.471 30 F N 2.494 122.425 119.950 -0.031 0.000 2.619 30 F HA 0.411 4.939 4.527 0.000 0.000 0.382 30 F C -0.038 175.786 175.800 0.040 0.000 1.466 30 F CA -1.011 56.971 58.000 -0.030 0.000 1.137 30 F CB -0.178 38.849 39.000 0.046 0.000 1.205 30 F HN 0.220 nan 8.300 nan 0.000 0.525 31 S N 1.217 116.963 115.700 0.075 0.000 2.596 31 S HA 0.663 5.133 4.470 0.000 0.000 0.318 31 S C -1.080 173.576 174.600 0.094 0.000 1.097 31 S CA -0.298 58.017 58.200 0.192 0.000 1.080 31 S CB 0.289 63.556 63.200 0.112 0.000 0.991 31 S HN 0.205 nan 8.310 nan 0.000 0.471 32 F N 3.974 123.965 119.950 0.069 0.000 2.405 32 F HA 0.390 4.917 4.527 0.000 0.000 0.358 32 F C 1.280 177.084 175.800 0.008 0.000 1.151 32 F CA -0.403 57.618 58.000 0.034 0.000 1.161 32 F CB 0.710 39.724 39.000 0.024 0.000 1.245 32 F HN 0.574 nan 8.300 nan 0.000 0.545 33 T N 0.574 115.197 114.554 0.114 0.000 2.907 33 T HA 0.973 5.323 4.350 0.000 0.000 0.290 33 T C -0.699 173.903 174.700 -0.163 0.000 1.066 33 T CA -0.503 61.600 62.100 0.004 0.000 1.012 33 T CB 2.231 71.220 68.868 0.202 0.000 1.184 33 T HN 0.969 nan 8.240 nan 0.000 0.522 34 A N 0.940 123.361 122.820 -0.666 0.000 2.489 34 A HA 0.639 4.959 4.320 0.000 0.000 0.293 34 A C -2.035 174.939 177.584 -1.017 0.000 1.004 34 A CA -0.844 50.832 52.037 -0.603 0.000 0.626 34 A CB 0.534 19.404 19.000 -0.217 0.000 1.345 34 A HN 1.227 nan 8.150 nan 0.000 0.447 35 L N 0.777 121.811 121.223 -0.314 0.000 2.333 35 L HA 0.926 5.266 4.340 0.000 0.000 0.269 35 L C 0.318 177.187 176.870 -0.001 0.000 1.010 35 L CA 0.255 55.087 54.840 -0.013 0.000 0.818 35 L CB 2.280 44.553 42.059 0.357 0.000 1.306 35 L HN 1.343 nan 8.230 nan 0.000 0.430 36 T N 0.604 115.173 114.554 0.025 0.000 2.778 36 T HA 0.768 5.118 4.350 0.000 0.000 0.293 36 T C -1.255 173.424 174.700 -0.034 0.000 1.144 36 T CA -0.694 61.401 62.100 -0.010 0.000 1.010 36 T CB 1.810 70.659 68.868 -0.032 0.000 1.325 36 T HN 0.363 nan 8.240 nan 0.000 0.515 37 V N 1.040 120.905 119.914 -0.083 0.000 2.711 37 V HA 0.489 4.609 4.120 0.000 0.000 0.304 37 V C -0.204 175.818 176.094 -0.120 0.000 1.097 37 V CA -0.911 61.288 62.300 -0.169 0.000 0.906 37 V CB 1.966 33.636 31.823 -0.254 0.000 1.015 37 V HN 1.004 nan 8.190 nan 0.000 0.427 38 V N 2.808 122.652 119.914 -0.116 0.000 2.881 38 V HA 0.660 4.780 4.120 0.000 0.000 0.303 38 V C 1.017 177.066 176.094 -0.074 0.000 1.070 38 V CA 0.615 62.871 62.300 -0.074 0.000 1.074 38 V CB 1.607 33.398 31.823 -0.053 0.000 1.012 38 V HN 1.098 nan 8.190 nan 0.000 0.482 39 G N 2.151 110.922 108.800 -0.049 0.000 4.184 39 G HA2 0.356 4.317 3.960 0.000 0.000 0.282 39 G HA3 0.356 4.317 3.960 0.000 0.000 0.282 39 G C 0.033 174.917 174.900 -0.027 0.000 1.223 39 G CA -0.100 44.977 45.100 -0.038 0.000 0.773 39 G HN 0.782 nan 8.290 nan 0.000 0.519 40 D N 1.277 121.663 120.400 -0.022 0.000 2.143 40 D HA 0.187 4.827 4.640 0.000 0.000 0.230 40 D C 1.829 178.118 176.300 -0.019 0.000 1.058 40 D CA 2.001 55.990 54.000 -0.018 0.000 0.947 40 D CB -0.075 40.717 40.800 -0.012 0.000 1.269 40 D HN 0.667 nan 8.370 nan 0.000 0.498 41 G N -1.735 107.058 108.800 -0.012 0.000 4.242 41 G HA2 -0.110 3.850 3.960 0.000 0.000 0.159 41 G HA3 -0.110 3.850 3.960 0.000 0.000 0.159 41 G C 0.986 175.888 174.900 0.003 0.000 0.921 41 G CA 0.339 45.428 45.100 -0.018 0.000 0.910 41 G HN 0.374 nan 8.290 nan 0.000 0.419 42 N N 0.320 119.026 118.700 0.010 0.000 2.240 42 N HA 0.306 5.046 4.740 0.000 0.000 0.187 42 N C 0.808 176.339 175.510 0.036 0.000 1.042 42 N CA 1.173 54.237 53.050 0.024 0.000 0.861 42 N CB 0.574 39.070 38.487 0.015 0.000 1.026 42 N HN 0.418 nan 8.380 nan 0.000 0.441 43 G N 0.641 109.456 108.800 0.025 0.000 1.974 43 G HA2 0.316 4.276 3.960 0.000 0.000 0.303 43 G HA3 0.316 4.276 3.960 0.000 0.000 0.303 43 G C -1.400 173.509 174.900 0.016 0.000 2.080 43 G CA -0.625 44.490 45.100 0.026 0.000 0.896 43 G HN 0.314 nan 8.290 nan 0.000 0.514 44 R N 0.497 121.000 120.500 0.006 0.000 2.728 44 R HA 0.716 5.056 4.340 0.000 0.000 0.274 44 R C -1.675 174.605 176.300 -0.032 0.000 1.032 44 R CA -0.628 55.469 56.100 -0.005 0.000 0.866 44 R CB 2.120 32.416 30.300 -0.007 0.000 1.263 44 R HN 1.123 nan 8.270 nan 0.000 0.475 45 V N -0.463 119.421 119.914 -0.050 0.000 2.841 45 V HA 0.892 5.012 4.120 0.000 0.000 0.310 45 V C -0.297 175.676 176.094 -0.201 0.000 1.090 45 V CA -0.323 61.891 62.300 -0.144 0.000 0.930 45 V CB 1.770 33.512 31.823 -0.135 0.000 1.014 45 V HN 0.836 nan 8.190 nan 0.000 0.425 46 G N 2.395 110.990 108.800 -0.342 0.000 2.389 46 G HA2 0.742 4.702 3.960 0.000 0.000 0.317 46 G HA3 0.742 4.702 3.960 0.000 0.000 0.317 46 G C -1.293 173.298 174.900 -0.514 0.000 1.137 46 G CA -0.622 44.307 45.100 -0.284 0.000 0.870 46 G HN 0.857 nan 8.290 nan 0.000 0.496 47 F N 1.026 120.985 119.950 0.015 0.000 3.483 47 F HA 0.451 4.978 4.527 0.000 0.000 0.393 47 F C 0.351 176.176 175.800 0.042 0.000 1.240 47 F CA -0.575 57.438 58.000 0.022 0.000 1.320 47 F CB 2.043 41.046 39.000 0.004 0.000 1.965 47 F HN 0.885 nan 8.300 nan 0.000 0.715 48 G N 1.170 110.119 108.800 0.247 0.000 2.720 48 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 48 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 48 G C -2.693 172.334 174.900 0.212 0.000 1.437 48 G CA -0.710 44.504 45.100 0.191 0.000 0.886 48 G HN 0.215 nan 8.290 nan 0.000 0.509 49 Y N 0.901 121.241 120.300 0.067 0.000 2.332 49 Y HA 0.563 5.114 4.550 0.000 0.000 0.326 49 Y C 0.454 176.384 175.900 0.049 0.000 0.978 49 Y CA -0.583 57.551 58.100 0.057 0.000 1.205 49 Y CB 2.081 40.572 38.460 0.052 0.000 1.131 49 Y HN 0.729 nan 8.280 nan 0.000 0.462 50 G N 6.449 115.193 108.800 -0.092 0.000 2.800 50 G HA2 0.192 4.152 3.960 0.000 0.000 0.340 50 G HA3 0.192 4.152 3.960 0.000 0.000 0.340 50 G C -0.856 174.024 174.900 -0.034 0.000 1.089 50 G CA -0.743 44.344 45.100 -0.021 0.000 1.144 50 G HN 0.505 nan 8.290 nan 0.000 0.461 51 K N 1.362 121.807 120.400 0.075 0.000 2.270 51 K HA 0.615 4.935 4.320 0.000 0.000 0.276 51 K C -0.365 176.289 176.600 0.090 0.000 1.023 51 K CA -0.221 56.130 56.287 0.107 0.000 0.955 51 K CB 0.931 33.539 32.500 0.180 0.000 0.975 51 K HN 0.520 nan 8.250 nan 0.000 0.471 52 A N 3.947 126.839 122.820 0.119 0.000 2.547 52 A HA 0.238 4.558 4.320 0.000 0.000 0.298 52 A C -0.199 177.494 177.584 0.183 0.000 1.062 52 A CA -0.705 51.393 52.037 0.102 0.000 0.748 52 A CB 1.127 20.146 19.000 0.032 0.000 1.288 52 A HN 0.950 nan 8.150 nan 0.000 0.396 53 R N 0.465 121.071 120.500 0.176 0.000 2.395 53 R HA -0.032 4.308 4.340 0.000 0.000 0.202 53 R C 0.261 176.572 176.300 0.019 0.000 1.088 53 R CA 1.460 57.736 56.100 0.293 0.000 1.090 53 R CB -0.097 30.332 30.300 0.215 0.000 0.876 53 R HN 0.818 nan 8.270 nan 0.000 0.477 54 E N -2.189 117.836 120.200 -0.291 0.000 2.343 54 E HA 0.143 4.493 4.350 0.000 0.000 0.270 54 E C 0.771 176.876 176.600 -0.826 0.000 0.895 54 E CA -0.787 55.120 56.400 -0.823 0.000 0.767 54 E CB 1.497 30.970 29.700 -0.378 0.000 1.248 54 E HN -0.169 nan 8.360 nan 0.000 0.440 55 V N -0.291 119.017 119.914 -1.010 0.000 2.255 55 V HA -0.144 3.976 4.120 0.000 0.000 0.247 55 V C -0.618 175.419 176.094 -0.094 0.000 1.051 55 V CA 1.713 63.854 62.300 -0.265 0.000 1.018 55 V CB -2.098 29.668 31.823 -0.096 0.000 0.641 55 V HN 0.752 nan 8.190 nan 0.000 0.445 56 P HA -0.160 nan 4.420 nan 0.000 0.213 56 P C 1.611 178.878 177.300 -0.055 0.000 1.170 56 P CA 2.467 65.524 63.100 -0.071 0.000 0.898 56 P CB -0.212 31.442 31.700 -0.077 0.000 0.787 57 A N -0.203 122.577 122.820 -0.067 0.000 2.248 57 A HA 0.164 4.484 4.320 0.000 0.000 0.210 57 A C 2.222 179.792 177.584 -0.023 0.000 1.174 57 A CA 1.119 53.132 52.037 -0.040 0.000 0.750 57 A CB -1.293 17.684 19.000 -0.038 0.000 0.780 57 A HN 0.271 nan 8.150 nan 0.000 0.478 58 A N -0.016 122.795 122.820 -0.014 0.000 2.167 58 A HA 0.168 4.488 4.320 0.000 0.000 0.214 58 A C 1.816 179.358 177.584 -0.071 0.000 1.151 58 A CA 1.276 53.314 52.037 0.001 0.000 0.735 58 A CB -0.474 18.579 19.000 0.088 0.000 0.802 58 A HN 0.938 nan 8.150 nan 0.000 0.467 59 I N -4.875 115.661 120.570 -0.057 0.000 4.124 59 I HA 0.141 4.311 4.170 0.000 0.000 0.311 59 I C 2.011 178.098 176.117 -0.050 0.000 1.259 59 I CA 0.635 61.892 61.300 -0.071 0.000 1.315 59 I CB -0.359 37.612 38.000 -0.049 0.000 1.223 59 I HN 0.110 nan 8.210 nan 0.000 0.441 60 Q N 3.046 122.826 119.800 -0.033 0.000 1.954 60 Q HA -0.292 4.048 4.340 0.000 0.000 0.215 60 Q C 1.942 177.935 176.000 -0.012 0.000 1.026 60 Q CA 2.901 58.692 55.803 -0.020 0.000 0.881 60 Q CB -0.451 28.277 28.738 -0.017 0.000 0.977 60 Q HN 0.581 nan 8.270 nan 0.000 0.416 61 K N -0.291 120.106 120.400 -0.005 0.000 2.211 61 K HA -0.042 4.278 4.320 0.000 0.000 0.204 61 K C 1.935 178.547 176.600 0.020 0.000 1.047 61 K CA 1.171 57.466 56.287 0.014 0.000 0.935 61 K CB -0.343 32.173 32.500 0.027 0.000 0.728 61 K HN 0.366 nan 8.250 nan 0.000 0.452 62 A N 0.580 123.391 122.820 -0.014 0.000 2.066 62 A HA -0.038 4.282 4.320 0.000 0.000 0.218 62 A C 1.936 179.525 177.584 0.008 0.000 1.157 62 A CA 1.135 53.162 52.037 -0.018 0.000 0.670 62 A CB -0.307 18.613 19.000 -0.133 0.000 0.804 62 A HN 0.211 nan 8.150 nan 0.000 0.453 63 M N -1.427 118.170 119.600 -0.005 0.000 2.516 63 M HA 0.057 4.537 4.480 0.000 0.000 0.259 63 M C 1.936 178.240 176.300 0.007 0.000 1.146 63 M CA 0.525 55.822 55.300 -0.006 0.000 1.122 63 M CB 0.049 32.639 32.600 -0.017 0.000 1.341 63 M HN 0.448 nan 8.290 nan 0.000 0.478 64 E N 1.745 121.954 120.200 0.015 0.000 2.000 64 E HA -0.210 4.140 4.350 0.000 0.000 0.199 64 E C 1.555 178.175 176.600 0.034 0.000 1.011 64 E CA 1.467 57.880 56.400 0.021 0.000 0.836 64 E CB 0.006 29.720 29.700 0.023 0.000 0.778 64 E HN 0.147 nan 8.360 nan 0.000 0.462 65 K N 0.386 120.818 120.400 0.052 0.000 2.360 65 K HA -0.082 4.238 4.320 0.000 0.000 0.201 65 K C 1.837 178.487 176.600 0.084 0.000 1.046 65 K CA 0.831 57.161 56.287 0.071 0.000 0.940 65 K CB -0.489 32.066 32.500 0.092 0.000 0.748 65 K HN 0.265 nan 8.250 nan 0.000 0.465 66 A N 1.099 123.957 122.820 0.062 0.000 1.873 66 A HA -0.144 4.176 4.320 0.000 0.000 0.215 66 A C 2.110 179.701 177.584 0.011 0.000 1.186 66 A CA 1.109 53.165 52.037 0.033 0.000 0.616 66 A CB -0.337 18.657 19.000 -0.009 0.000 0.823 66 A HN 0.252 nan 8.150 nan 0.000 0.442 67 R N -0.783 119.723 120.500 0.011 0.000 2.241 67 R HA -0.058 4.282 4.340 0.000 0.000 0.224 67 R C 0.691 177.003 176.300 0.021 0.000 1.101 67 R CA 0.568 56.672 56.100 0.006 0.000 0.995 67 R CB -0.098 30.206 30.300 0.006 0.000 0.870 67 R HN 0.398 nan 8.270 nan 0.000 0.463 68 R N 0.059 120.583 120.500 0.040 0.000 2.523 68 R HA 0.122 4.462 4.340 0.000 0.000 0.229 68 R C 0.568 176.913 176.300 0.075 0.000 1.265 68 R CA -0.844 55.286 56.100 0.051 0.000 1.081 68 R CB -0.609 29.723 30.300 0.055 0.000 1.540 68 R HN -0.028 nan 8.270 nan 0.000 0.560 69 N N -0.720 118.029 118.700 0.082 0.000 2.818 69 N HA -0.118 4.622 4.740 0.000 0.000 0.250 69 N C -0.672 174.893 175.510 0.092 0.000 1.108 69 N CA 0.486 53.601 53.050 0.109 0.000 0.745 69 N CB -0.715 37.898 38.487 0.210 0.000 1.104 69 N HN 0.482 nan 8.380 nan 0.000 0.557 70 M N -0.186 119.450 119.600 0.060 0.000 2.240 70 M HA 0.106 4.586 4.480 0.000 0.000 0.346 70 M C 0.479 176.809 176.300 0.051 0.000 1.236 70 M CA 0.434 55.762 55.300 0.047 0.000 0.986 70 M CB -0.618 32.002 32.600 0.034 0.000 1.786 70 M HN 0.308 nan 8.290 nan 0.000 0.457 71 I N 3.046 123.646 120.570 0.049 0.000 2.447 71 I HA 0.332 4.502 4.170 0.000 0.000 0.287 71 I C -0.627 175.513 176.117 0.039 0.000 1.023 71 I CA -0.591 60.738 61.300 0.049 0.000 1.083 71 I CB 1.342 39.380 38.000 0.064 0.000 1.245 71 I HN 0.693 nan 8.210 nan 0.000 0.434 72 N N 6.196 124.915 118.700 0.032 0.000 2.406 72 N HA 0.248 4.988 4.740 0.000 0.000 0.265 72 N C -1.087 174.440 175.510 0.029 0.000 1.203 72 N CA 0.000 53.066 53.050 0.027 0.000 0.945 72 N CB 0.907 39.406 38.487 0.020 0.000 1.165 72 N HN 0.455 nan 8.380 nan 0.000 0.485 73 V N 2.304 122.239 119.914 0.034 0.000 2.588 73 V HA 0.729 4.849 4.120 0.000 0.000 0.304 73 V C -0.852 175.271 176.094 0.049 0.000 1.042 73 V CA -0.568 61.757 62.300 0.042 0.000 0.877 73 V CB 1.501 33.355 31.823 0.052 0.000 0.996 73 V HN 0.562 nan 8.190 nan 0.000 0.425 74 A N 7.140 129.991 122.820 0.052 0.000 2.304 74 A HA 0.954 5.275 4.320 0.000 0.000 0.323 74 A C -0.598 177.091 177.584 0.176 0.000 1.195 74 A CA -0.145 51.934 52.037 0.070 0.000 0.826 74 A CB 0.938 19.951 19.000 0.021 0.000 1.184 74 A HN 1.905 nan 8.150 nan 0.000 0.496 75 L N 0.123 121.444 121.223 0.164 0.000 2.925 75 L HA 0.702 5.042 4.340 0.000 0.000 0.280 75 L C -1.237 175.669 176.870 0.060 0.000 0.981 75 L CA -1.003 53.934 54.840 0.162 0.000 1.040 75 L CB 1.001 43.112 42.059 0.086 0.000 1.614 75 L HN 0.395 nan 8.230 nan 0.000 0.353 76 N N 1.122 119.811 118.700 -0.019 0.000 2.249 76 N HA 0.531 5.271 4.740 0.000 0.000 0.296 76 N C -1.244 174.248 175.510 -0.030 0.000 1.051 76 N CA -0.291 52.748 53.050 -0.019 0.000 0.815 76 N CB 1.487 39.953 38.487 -0.034 0.000 1.487 76 N HN 0.845 nan 8.380 nan 0.000 0.475 77 N N -0.052 118.645 118.700 -0.005 0.000 5.495 77 N HA -0.200 4.541 4.740 0.000 0.000 0.335 77 N C 0.724 176.240 175.510 0.010 0.000 0.914 77 N CA 1.213 54.269 53.050 0.009 0.000 1.149 77 N CB -0.676 37.810 38.487 -0.001 0.000 0.791 77 N HN 0.710 nan 8.380 nan 0.000 0.517 78 G N -0.988 107.845 108.800 0.055 0.000 3.155 78 G HA2 0.192 4.152 3.960 0.000 0.000 0.213 78 G HA3 0.192 4.152 3.960 0.000 0.000 0.213 78 G C 0.245 174.910 174.900 -0.392 0.000 1.196 78 G CA 1.227 46.368 45.100 0.069 0.000 0.846 78 G HN 0.694 nan 8.290 nan 0.000 0.516 79 T N 0.190 114.607 114.554 -0.228 0.000 2.930 79 T HA 0.352 4.702 4.350 0.000 0.000 0.313 79 T C -0.374 174.231 174.700 -0.159 0.000 1.019 79 T CA -0.866 61.086 62.100 -0.247 0.000 1.004 79 T CB 0.789 69.534 68.868 -0.206 0.000 0.987 79 T HN 0.095 nan 8.240 nan 0.000 0.456 80 L N 6.596 127.740 121.223 -0.131 0.000 2.774 80 L HA 0.172 4.512 4.340 0.000 0.000 0.279 80 L C 1.703 178.465 176.870 -0.180 0.000 1.137 80 L CA 0.575 55.361 54.840 -0.091 0.000 1.021 80 L CB -0.072 41.973 42.059 -0.024 0.000 1.366 80 L HN 0.811 nan 8.230 nan 0.000 0.471 81 Q N 3.130 122.726 119.800 -0.339 0.000 2.515 81 Q HA -0.100 4.240 4.340 0.000 0.000 0.215 81 Q C -0.374 175.217 176.000 -0.683 0.000 0.983 81 Q CA 1.509 56.986 55.803 -0.543 0.000 0.905 81 Q CB -0.426 27.909 28.738 -0.672 0.000 0.961 81 Q HN 0.745 nan 8.270 nan 0.000 0.503 82 H N 0.588 119.653 119.070 -0.008 0.000 2.380 82 H HA 0.251 4.807 4.556 0.000 0.000 0.231 82 H C -2.645 172.692 175.328 0.016 0.000 1.415 82 H CA -2.286 53.767 56.048 0.007 0.000 1.433 82 H CB 0.481 30.252 29.762 0.015 0.000 1.544 82 H HN 0.124 nan 8.280 nan 0.000 0.503 83 P HA -0.034 nan 4.420 nan 0.000 0.259 83 P C 0.645 178.018 177.300 0.123 0.000 1.211 83 P CA 0.169 63.303 63.100 0.057 0.000 0.810 83 P CB 0.809 32.502 31.700 -0.012 0.000 0.815 84 V N 4.157 124.150 119.914 0.132 0.000 3.214 84 V HA 0.337 4.457 4.120 0.000 0.000 0.306 84 V C 1.045 177.249 176.094 0.184 0.000 1.078 84 V CA -0.118 62.271 62.300 0.149 0.000 1.077 84 V CB 0.993 32.881 31.823 0.109 0.000 1.121 84 V HN 0.517 nan 8.190 nan 0.000 0.468 85 K N -0.835 119.667 120.400 0.169 0.000 1.850 85 K HA 0.776 5.096 4.320 0.000 0.000 0.251 85 K C 0.078 176.726 176.600 0.080 0.000 0.971 85 K CA 0.124 56.507 56.287 0.159 0.000 0.853 85 K CB 1.878 34.455 32.500 0.129 0.000 1.870 85 K HN 1.004 nan 8.250 nan 0.000 0.704 86 G N -0.292 108.530 108.800 0.037 0.000 2.366 86 G HA2 0.208 4.168 3.960 0.000 0.000 0.190 86 G HA3 0.208 4.168 3.960 0.000 0.000 0.190 86 G C -1.018 173.890 174.900 0.012 0.000 1.299 86 G CA -0.022 45.093 45.100 0.025 0.000 1.056 86 G HN 0.745 nan 8.290 nan 0.000 0.468 87 V N -2.115 117.821 119.914 0.036 0.000 6.461 87 V HA 0.578 4.698 4.120 0.000 0.000 0.056 87 V C -0.207 175.955 176.094 0.114 0.000 0.807 87 V CA 1.910 64.231 62.300 0.034 0.000 1.042 87 V CB 0.223 32.046 31.823 0.001 0.000 1.959 87 V HN 2.543 nan 8.190 nan 0.000 0.566 88 H N 1.906 120.953 119.070 -0.038 0.000 3.643 88 H HA -0.082 4.474 4.556 0.000 0.000 0.298 88 H C -0.250 175.052 175.328 -0.042 0.000 0.802 88 H CA 1.594 57.616 56.048 -0.044 0.000 0.890 88 H CB -1.316 28.414 29.762 -0.053 0.000 1.436 88 H HN 1.484 nan 8.280 nan 0.000 0.324 89 T N 1.889 116.439 114.554 -0.007 0.000 0.541 89 T HA -0.127 4.223 4.350 0.000 0.000 0.774 89 T C 1.535 176.247 174.700 0.021 0.000 0.992 89 T CA 1.505 63.628 62.100 0.038 0.000 4.077 89 T CB -0.901 68.078 68.868 0.185 0.000 2.303 89 T HN 1.151 nan 8.240 nan 0.000 0.398 90 G N 0.751 109.550 108.800 -0.002 0.000 2.532 90 G HA2 -0.060 3.900 3.960 0.000 0.000 0.222 90 G HA3 -0.060 3.900 3.960 0.000 0.000 0.222 90 G C 0.789 175.671 174.900 -0.031 0.000 1.102 90 G CA 1.171 46.259 45.100 -0.020 0.000 0.742 90 G HN 1.192 nan 8.290 nan 0.000 0.577 91 S N 0.524 116.224 115.700 -0.001 0.000 2.506 91 S HA 0.368 4.838 4.470 0.000 0.000 0.291 91 S C 0.609 175.180 174.600 -0.050 0.000 1.230 91 S CA -0.330 57.861 58.200 -0.014 0.000 1.107 91 S CB 0.323 63.543 63.200 0.033 0.000 0.942 91 S HN 0.306 nan 8.310 nan 0.000 0.502 92 R N 2.621 123.034 120.500 -0.145 0.000 3.076 92 R HA 0.853 5.193 4.340 0.000 0.000 0.239 92 R C -1.038 175.098 176.300 -0.273 0.000 1.392 92 R CA -0.818 55.149 56.100 -0.222 0.000 1.044 92 R CB 1.403 31.487 30.300 -0.360 0.000 1.389 92 R HN 0.643 nan 8.270 nan 0.000 0.498 93 V N 0.260 120.020 119.914 -0.258 0.000 2.731 93 V HA 0.240 4.360 4.120 0.000 0.000 0.275 93 V C -2.256 174.110 176.094 0.453 0.000 1.859 93 V CA -0.690 61.661 62.300 0.085 0.000 0.858 93 V CB 1.635 33.531 31.823 0.121 0.000 1.365 93 V HN 0.668 nan 8.190 nan 0.000 0.394 94 F N 6.028 126.213 119.950 0.392 0.000 2.664 94 F HA 0.659 5.186 4.527 0.000 0.000 0.353 94 F C -0.100 175.774 175.800 0.123 0.000 1.498 94 F CA -0.977 57.156 58.000 0.221 0.000 1.109 94 F CB 0.616 39.749 39.000 0.222 0.000 1.728 94 F HN 0.569 nan 8.300 nan 0.000 0.580 95 M N 2.451 122.127 119.600 0.127 0.000 2.252 95 M HA 0.223 4.703 4.480 0.000 0.000 0.329 95 M C -0.107 176.082 176.300 -0.186 0.000 1.101 95 M CA 0.965 56.253 55.300 -0.020 0.000 1.117 95 M CB 0.228 32.843 32.600 0.025 0.000 1.563 95 M HN 0.211 nan 8.290 nan 0.000 0.445 96 Q N 2.371 122.063 119.800 -0.180 0.000 2.347 96 Q HA 0.551 4.891 4.340 0.000 0.000 0.271 96 Q C -2.556 173.367 176.000 -0.129 0.000 1.064 96 Q CA -1.853 53.823 55.803 -0.212 0.000 0.800 96 Q CB 1.693 30.278 28.738 -0.255 0.000 1.304 96 Q HN 0.429 nan 8.270 nan 0.000 0.438 97 P HA 0.382 nan 4.420 nan 0.000 0.271 97 P C -1.160 176.090 177.300 -0.082 0.000 1.216 97 P CA 0.033 63.076 63.100 -0.095 0.000 0.776 97 P CB 1.089 32.729 31.700 -0.100 0.000 0.881 98 A N 1.732 124.511 122.820 -0.068 0.000 2.567 98 A HA 0.584 4.904 4.320 0.000 0.000 0.289 98 A C 0.028 177.586 177.584 -0.044 0.000 1.177 98 A CA -0.596 51.409 52.037 -0.054 0.000 0.694 98 A CB 0.832 19.804 19.000 -0.047 0.000 1.292 98 A HN 0.496 nan 8.150 nan 0.000 0.425 99 S N -0.514 115.166 115.700 -0.033 0.000 2.606 99 S HA 0.260 4.730 4.470 0.000 0.000 0.257 99 S C 0.145 174.735 174.600 -0.017 0.000 1.327 99 S CA 0.522 58.708 58.200 -0.024 0.000 0.984 99 S CB 0.085 63.273 63.200 -0.019 0.000 0.941 99 S HN 0.638 nan 8.310 nan 0.000 0.576 100 E N 1.015 121.210 120.200 -0.009 0.000 3.588 100 E HA 0.378 4.728 4.350 0.000 0.000 0.213 100 E C -0.087 176.515 176.600 0.003 0.000 1.168 100 E CA -0.656 55.745 56.400 0.003 0.000 1.254 100 E CB 0.190 29.898 29.700 0.014 0.000 1.302 100 E HN 0.562 nan 8.360 nan 0.000 0.429 101 G N 0.977 109.776 108.800 -0.001 0.000 4.864 101 G HA2 0.294 4.254 3.960 0.000 0.000 0.280 101 G HA3 0.294 4.254 3.960 0.000 0.000 0.280 101 G C 0.191 175.090 174.900 -0.001 0.000 1.239 101 G CA 0.020 45.120 45.100 -0.001 0.000 0.951 101 G HN 0.311 nan 8.290 nan 0.000 0.583 102 T N -1.513 113.042 114.554 0.002 0.000 3.680 102 T HA 0.526 4.876 4.350 0.000 0.000 0.212 102 T C 0.622 175.324 174.700 0.004 0.000 0.820 102 T CA 0.458 62.559 62.100 0.001 0.000 1.037 102 T CB 0.961 69.829 68.868 -0.001 0.000 1.004 102 T HN 1.324 nan 8.240 nan 0.000 0.339 103 G N 0.627 109.431 108.800 0.007 0.000 2.361 103 G HA2 0.457 4.417 3.960 0.000 0.000 0.299 103 G HA3 0.457 4.417 3.960 0.000 0.000 0.299 103 G C -1.760 173.150 174.900 0.016 0.000 1.544 103 G CA -0.880 44.226 45.100 0.010 0.000 0.860 103 G HN 0.407 nan 8.290 nan 0.000 0.610 104 I N 0.719 121.302 120.570 0.021 0.000 2.752 104 I HA 0.237 4.408 4.170 0.000 0.000 0.287 104 I C -0.244 175.886 176.117 0.021 0.000 1.188 104 I CA -0.054 61.265 61.300 0.031 0.000 1.427 104 I CB 0.543 38.564 38.000 0.035 0.000 1.365 104 I HN 0.352 nan 8.210 nan 0.000 0.585 105 I N 6.645 127.228 120.570 0.022 0.000 2.382 105 I HA 0.742 4.912 4.170 0.000 0.000 0.285 105 I C -0.230 175.899 176.117 0.021 0.000 1.007 105 I CA -0.259 61.051 61.300 0.017 0.000 1.142 105 I CB 1.330 39.337 38.000 0.012 0.000 1.289 105 I HN 0.556 nan 8.210 nan 0.000 0.453 106 A N 3.469 126.301 122.820 0.019 0.000 2.585 106 A HA 0.744 5.064 4.320 0.000 0.000 0.299 106 A C -0.095 177.499 177.584 0.017 0.000 1.047 106 A CA -0.164 51.885 52.037 0.020 0.000 0.723 106 A CB 0.436 19.448 19.000 0.020 0.000 1.275 106 A HN 0.843 nan 8.150 nan 0.000 0.408 107 G N 0.909 109.720 108.800 0.018 0.000 2.606 107 G HA2 0.520 4.480 3.960 0.000 0.000 0.213 107 G HA3 0.520 4.480 3.960 0.000 0.000 0.213 107 G C 1.011 175.919 174.900 0.012 0.000 2.020 107 G CA 0.896 46.005 45.100 0.016 0.000 0.814 107 G HN 1.622 nan 8.290 nan 0.000 0.685 108 G N -0.078 108.730 108.800 0.014 0.000 2.467 108 G HA2 0.334 4.294 3.960 0.000 0.000 0.243 108 G HA3 0.334 4.294 3.960 0.000 0.000 0.243 108 G C 1.754 176.658 174.900 0.005 0.000 1.521 108 G CA 1.221 46.328 45.100 0.011 0.000 1.055 108 G HN 0.938 nan 8.290 nan 0.000 0.553 109 A N -0.862 121.960 122.820 0.003 0.000 1.971 109 A HA -0.195 4.125 4.320 0.000 0.000 0.222 109 A C 2.256 179.834 177.584 -0.011 0.000 1.182 109 A CA 2.251 54.283 52.037 -0.008 0.000 0.649 109 A CB -0.494 18.500 19.000 -0.010 0.000 0.818 109 A HN 0.506 nan 8.150 nan 0.000 0.458 110 M N -0.006 119.593 119.600 -0.002 0.000 2.752 110 M HA -0.065 4.415 4.480 0.000 0.000 0.214 110 M C 1.610 177.914 176.300 0.006 0.000 1.123 110 M CA 0.886 56.187 55.300 0.001 0.000 1.017 110 M CB -0.194 32.414 32.600 0.014 0.000 1.785 110 M HN 0.647 nan 8.290 nan 0.000 0.499 111 R N -1.196 119.306 120.500 0.003 0.000 2.087 111 R HA 0.244 4.584 4.340 0.000 0.000 0.216 111 R C 1.784 178.087 176.300 0.005 0.000 1.114 111 R CA 1.189 57.292 56.100 0.006 0.000 1.002 111 R CB -0.591 29.711 30.300 0.004 0.000 0.903 111 R HN 0.181 nan 8.270 nan 0.000 0.445 112 A N 1.457 124.274 122.820 -0.005 0.000 1.942 112 A HA 0.156 4.476 4.320 0.000 0.000 0.209 112 A C 2.288 179.866 177.584 -0.009 0.000 1.214 112 A CA 0.652 52.683 52.037 -0.009 0.000 0.686 112 A CB -0.438 18.551 19.000 -0.018 0.000 0.871 112 A HN 0.212 nan 8.150 nan 0.000 0.460 113 V N -2.349 117.551 119.914 -0.023 0.000 2.626 113 V HA 0.022 4.142 4.120 0.000 0.000 0.252 113 V C 1.354 177.437 176.094 -0.019 0.000 1.067 113 V CA 1.140 63.417 62.300 -0.039 0.000 1.081 113 V CB -0.716 31.060 31.823 -0.078 0.000 0.686 113 V HN 0.316 nan 8.190 nan 0.000 0.468 114 L N 1.173 122.396 121.223 -0.001 0.000 2.998 114 L HA 0.429 4.769 4.340 0.000 0.000 0.234 114 L C 0.813 177.712 176.870 0.048 0.000 1.350 114 L CA 0.791 55.641 54.840 0.016 0.000 1.202 114 L CB -0.937 41.131 42.059 0.016 0.000 1.583 114 L HN 0.623 nan 8.230 nan 0.000 0.456 115 E N -1.224 119.023 120.200 0.078 0.000 3.706 115 E HA -0.060 4.290 4.350 0.000 0.000 0.266 115 E C 1.559 178.326 176.600 0.279 0.000 1.251 115 E CA 0.746 57.268 56.400 0.203 0.000 1.870 115 E CB 0.058 29.842 29.700 0.140 0.000 1.842 115 E HN 0.109 nan 8.360 nan 0.000 0.862 116 V N 1.008 120.999 119.914 0.128 0.000 2.370 116 V HA -0.170 3.950 4.120 0.000 0.000 0.252 116 V C 1.939 178.085 176.094 0.087 0.000 1.068 116 V CA 2.126 64.479 62.300 0.088 0.000 1.061 116 V CB -1.079 30.758 31.823 0.022 0.000 0.656 116 V HN 0.310 nan 8.190 nan 0.000 0.455 117 A N 0.429 123.284 122.820 0.058 0.000 2.236 117 A HA 0.455 4.775 4.320 0.000 0.000 0.214 117 A C 1.698 179.299 177.584 0.028 0.000 1.287 117 A CA 0.809 52.866 52.037 0.033 0.000 0.909 117 A CB -1.697 17.311 19.000 0.013 0.000 0.839 117 A HN 2.165 nan 8.150 nan 0.000 0.486 118 G N -1.100 107.728 108.800 0.047 0.000 2.326 118 G HA2 0.018 3.978 3.960 0.000 0.000 0.286 118 G HA3 0.018 3.978 3.960 0.000 0.000 0.286 118 G C -0.102 174.691 174.900 -0.178 0.000 1.096 118 G CA 0.201 45.275 45.100 -0.043 0.000 1.003 118 G HN 1.736 nan 8.290 nan 0.000 0.503 119 V N -2.966 116.802 119.914 -0.243 0.000 3.029 119 V HA 0.604 4.724 4.120 0.000 0.000 0.253 119 V C 0.050 176.044 176.094 -0.167 0.000 0.859 119 V CA 0.053 62.210 62.300 -0.237 0.000 0.970 119 V CB -0.456 31.318 31.823 -0.080 0.000 1.003 119 V HN 0.889 nan 8.190 nan 0.000 0.507 120 H N 0.720 119.781 119.070 -0.014 0.000 1.785 120 H HA 0.339 4.895 4.556 0.000 0.000 0.156 120 H C 1.534 176.853 175.328 -0.015 0.000 1.015 120 H CA 0.595 56.635 56.048 -0.013 0.000 1.056 120 H CB -0.440 29.314 29.762 -0.012 0.000 0.903 120 H HN 0.245 nan 8.280 nan 0.000 0.313 121 N N 1.992 120.762 118.700 0.117 0.000 2.096 121 N HA -0.114 4.626 4.740 0.000 0.000 0.195 121 N C 0.522 176.033 175.510 0.000 0.000 1.017 121 N CA 1.676 54.774 53.050 0.081 0.000 0.870 121 N CB -0.333 38.188 38.487 0.057 0.000 1.024 121 N HN 0.360 nan 8.380 nan 0.000 0.434 122 V N 0.746 120.626 119.914 -0.057 0.000 2.557 122 V HA 0.021 4.141 4.120 0.000 0.000 0.301 122 V C 0.687 176.761 176.094 -0.033 0.000 1.026 122 V CA 0.042 62.308 62.300 -0.056 0.000 1.137 122 V CB -0.188 31.584 31.823 -0.085 0.000 0.917 122 V HN 0.060 nan 8.190 nan 0.000 0.484 123 L N 5.529 126.734 121.223 -0.029 0.000 2.389 123 L HA 0.588 4.928 4.340 0.000 0.000 0.265 123 L C 0.849 177.701 176.870 -0.030 0.000 1.167 123 L CA 0.270 55.098 54.840 -0.021 0.000 1.045 123 L CB -0.313 41.735 42.059 -0.018 0.000 1.351 123 L HN 0.989 nan 8.230 nan 0.000 0.419 124 A N 3.269 126.072 122.820 -0.027 0.000 3.068 124 A HA 0.881 5.201 4.320 0.000 0.000 0.229 124 A C -0.005 177.572 177.584 -0.012 0.000 1.561 124 A CA -0.208 51.810 52.037 -0.033 0.000 0.876 124 A CB 1.151 20.129 19.000 -0.037 0.000 1.700 124 A HN 0.608 nan 8.150 nan 0.000 0.535 125 K N -3.101 117.300 120.400 0.002 0.000 2.007 125 K HA 0.873 5.193 4.320 0.000 0.000 0.251 125 K C -0.838 175.806 176.600 0.074 0.000 0.799 125 K CA 0.030 56.334 56.287 0.029 0.000 0.656 125 K CB 0.754 33.263 32.500 0.015 0.000 1.646 125 K HN 1.992 nan 8.250 nan 0.000 0.479 126 A N -0.937 121.955 122.820 0.120 0.000 2.581 126 A HA 0.606 4.926 4.320 0.000 0.000 0.294 126 A C -1.853 175.908 177.584 0.295 0.000 1.035 126 A CA -0.322 51.838 52.037 0.206 0.000 0.684 126 A CB 0.290 19.367 19.000 0.128 0.000 1.282 126 A HN 1.237 nan 8.150 nan 0.000 0.417 127 Y N -0.678 119.656 120.300 0.057 0.000 3.129 127 Y HA 0.890 5.441 4.550 0.000 0.000 0.266 127 Y C 0.500 176.431 175.900 0.053 0.000 2.052 127 Y CA -0.599 57.532 58.100 0.051 0.000 1.035 127 Y CB -0.358 38.134 38.460 0.054 0.000 2.140 127 Y HN 2.680 nan 8.280 nan 0.000 0.420 128 G N 0.378 108.880 108.800 -0.498 0.000 2.610 128 G HA2 0.052 4.012 3.960 0.000 0.000 0.304 128 G HA3 0.052 4.012 3.960 0.000 0.000 0.304 128 G C -0.851 173.959 174.900 -0.151 0.000 1.309 128 G CA -0.523 44.279 45.100 -0.496 0.000 0.906 128 G HN 1.016 nan 8.290 nan 0.000 0.521 129 S N -0.277 115.355 115.700 -0.114 0.000 2.558 129 S HA 0.351 4.822 4.470 0.000 0.000 0.291 129 S C 1.290 175.879 174.600 -0.019 0.000 1.306 129 S CA 0.762 58.936 58.200 -0.043 0.000 1.056 129 S CB 0.656 63.836 63.200 -0.034 0.000 0.836 129 S HN 1.069 nan 8.310 nan 0.000 0.504 130 T N 3.081 117.635 114.554 0.001 0.000 4.029 130 T HA 0.069 4.419 4.350 0.000 0.000 0.226 130 T C 0.192 174.902 174.700 0.015 0.000 0.838 130 T CA -0.049 62.059 62.100 0.013 0.000 0.907 130 T CB -1.029 67.850 68.868 0.018 0.000 1.296 130 T HN 0.456 nan 8.240 nan 0.000 0.711 131 N N 2.428 121.137 118.700 0.015 0.000 2.800 131 N HA 0.261 5.001 4.740 0.000 0.000 0.240 131 N C -1.359 174.173 175.510 0.036 0.000 1.096 131 N CA -2.377 50.688 53.050 0.026 0.000 0.877 131 N CB 1.412 39.914 38.487 0.025 0.000 1.138 131 N HN 0.012 nan 8.380 nan 0.000 0.509 132 P HA -0.181 nan 4.420 nan 0.000 0.218 132 P C 1.590 178.926 177.300 0.059 0.000 1.148 132 P CA 0.804 63.930 63.100 0.043 0.000 0.822 132 P CB 0.539 32.261 31.700 0.037 0.000 0.784 133 I N -0.533 120.081 120.570 0.074 0.000 2.502 133 I HA -0.201 3.969 4.170 0.000 0.000 0.258 133 I C 0.857 177.048 176.117 0.125 0.000 1.172 133 I CA 1.556 62.920 61.300 0.107 0.000 1.430 133 I CB -0.077 38.002 38.000 0.130 0.000 1.086 133 I HN -0.086 nan 8.210 nan 0.000 0.440 134 N N -0.820 117.942 118.700 0.102 0.000 2.170 134 N HA 0.106 4.846 4.740 0.000 0.000 0.222 134 N C 1.362 176.926 175.510 0.091 0.000 1.218 134 N CA 0.191 53.312 53.050 0.119 0.000 0.889 134 N CB 0.968 39.514 38.487 0.098 0.000 1.083 134 N HN 0.159 nan 8.380 nan 0.000 0.520 135 V N 1.454 121.406 119.914 0.064 0.000 2.469 135 V HA -0.185 3.935 4.120 0.000 0.000 0.251 135 V C 2.424 178.546 176.094 0.047 0.000 1.064 135 V CA 1.575 63.902 62.300 0.045 0.000 1.066 135 V CB -0.541 31.304 31.823 0.036 0.000 0.667 135 V HN 0.232 nan 8.190 nan 0.000 0.461 136 V N -1.081 118.858 119.914 0.042 0.000 2.867 136 V HA -0.164 3.956 4.120 0.000 0.000 0.260 136 V C 1.947 178.057 176.094 0.027 0.000 1.099 136 V CA 1.364 63.664 62.300 0.001 0.000 1.122 136 V CB -1.214 30.566 31.823 -0.071 0.000 0.708 136 V HN 0.470 nan 8.190 nan 0.000 0.490 137 R N 0.992 121.561 120.500 0.114 0.000 2.514 137 R HA 0.306 4.646 4.340 0.000 0.000 0.216 137 R C 1.631 177.994 176.300 0.105 0.000 1.295 137 R CA 0.565 56.770 56.100 0.175 0.000 1.246 137 R CB -0.410 29.981 30.300 0.151 0.000 1.057 137 R HN 0.631 nan 8.270 nan 0.000 0.490 138 A N 0.077 122.941 122.820 0.073 0.000 2.307 138 A HA -0.019 4.301 4.320 0.000 0.000 0.218 138 A C 1.657 179.281 177.584 0.068 0.000 1.228 138 A CA 0.753 52.834 52.037 0.074 0.000 0.857 138 A CB 0.169 19.208 19.000 0.065 0.000 0.897 138 A HN 0.301 nan 8.150 nan 0.000 0.495 139 T N -3.612 110.979 114.554 0.061 0.000 3.016 139 T HA 0.360 4.710 4.350 0.000 0.000 0.271 139 T C 0.832 175.578 174.700 0.076 0.000 0.968 139 T CA 0.694 62.825 62.100 0.050 0.000 0.891 139 T CB -0.174 68.701 68.868 0.011 0.000 1.149 139 T HN 0.059 nan 8.240 nan 0.000 0.524 140 I N 0.891 121.532 120.570 0.119 0.000 4.222 140 I HA 0.431 4.601 4.170 0.000 0.000 0.256 140 I C 1.360 177.545 176.117 0.113 0.000 0.969 140 I CA -0.044 61.349 61.300 0.155 0.000 2.156 140 I CB -0.261 37.939 38.000 0.333 0.000 1.559 140 I HN -0.094 nan 8.210 nan 0.000 0.467 141 D N 0.931 121.390 120.400 0.100 0.000 2.354 141 D HA -0.022 4.618 4.640 0.000 0.000 0.216 141 D C 1.432 177.769 176.300 0.062 0.000 0.970 141 D CA 1.372 55.391 54.000 0.033 0.000 0.905 141 D CB -0.071 40.685 40.800 -0.073 0.000 0.903 141 D HN 0.510 nan 8.370 nan 0.000 0.508 142 G N -0.369 108.480 108.800 0.082 0.000 3.969 142 G HA2 0.383 4.343 3.960 0.000 0.000 0.291 142 G HA3 0.383 4.343 3.960 0.000 0.000 0.291 142 G C -0.059 174.906 174.900 0.109 0.000 1.016 142 G CA -0.293 44.859 45.100 0.087 0.000 0.819 142 G HN 0.182 nan 8.290 nan 0.000 0.493 143 L N -0.603 120.679 121.223 0.098 0.000 2.662 143 L HA 0.336 4.676 4.340 0.000 0.000 0.237 143 L C -0.301 176.620 176.870 0.085 0.000 1.158 143 L CA -0.092 54.808 54.840 0.100 0.000 1.000 143 L CB 0.449 42.564 42.059 0.093 0.000 1.182 143 L HN 0.064 nan 8.230 nan 0.000 0.598 144 E N 0.493 120.739 120.200 0.078 0.000 3.249 144 E HA 0.231 4.581 4.350 0.000 0.000 0.184 144 E C -0.205 176.428 176.600 0.055 0.000 1.163 144 E CA -0.129 56.310 56.400 0.066 0.000 1.353 144 E CB 0.597 30.334 29.700 0.061 0.000 1.466 144 E HN 0.625 nan 8.360 nan 0.000 0.502 145 N N 3.586 122.314 118.700 0.047 0.000 2.309 145 N HA -0.061 4.679 4.740 0.000 0.000 0.293 145 N C 0.838 176.366 175.510 0.029 0.000 1.327 145 N CA 0.632 53.700 53.050 0.030 0.000 1.054 145 N CB -0.198 38.306 38.487 0.028 0.000 1.474 145 N HN 0.303 nan 8.380 nan 0.000 0.486 146 M N 0.141 119.747 119.600 0.011 0.000 2.544 146 M HA 0.467 4.947 4.480 0.000 0.000 0.239 146 M C -0.307 175.877 176.300 -0.194 0.000 1.030 146 M CA -0.243 55.048 55.300 -0.015 0.000 1.193 146 M CB 0.005 32.648 32.600 0.072 0.000 1.346 146 M HN 0.174 nan 8.290 nan 0.000 0.651 147 N N -1.492 116.848 118.700 -0.600 0.000 3.621 147 N HA 0.751 5.491 4.740 0.000 0.000 0.345 147 N C -1.589 173.373 175.510 -0.913 0.000 1.646 147 N CA -0.863 51.752 53.050 -0.725 0.000 0.731 147 N CB 1.330 39.450 38.487 -0.611 0.000 2.435 147 N HN 0.759 nan 8.380 nan 0.000 0.613 148 S N -0.770 114.621 115.700 -0.514 0.000 2.675 148 S HA 0.272 4.742 4.470 0.000 0.000 0.297 148 S C -2.646 171.992 174.600 0.063 0.000 1.035 148 S CA -0.593 57.608 58.200 0.003 0.000 0.852 148 S CB 1.747 64.966 63.200 0.033 0.000 1.051 148 S HN 0.522 nan 8.310 nan 0.000 0.451 149 P HA 0.077 nan 4.420 nan 0.000 0.238 149 P C 0.973 178.302 177.300 0.047 0.000 1.183 149 P CA 0.463 63.610 63.100 0.078 0.000 0.813 149 P CB 0.164 31.915 31.700 0.085 0.000 0.944 150 E N 1.044 121.273 120.200 0.049 0.000 2.049 150 E HA -0.168 4.182 4.350 0.000 0.000 0.198 150 E C 1.511 178.124 176.600 0.022 0.000 1.007 150 E CA 1.413 57.833 56.400 0.032 0.000 0.809 150 E CB -1.082 28.638 29.700 0.033 0.000 0.749 150 E HN 0.177 nan 8.360 nan 0.000 0.450 151 M N 1.121 120.732 119.600 0.018 0.000 3.170 151 M HA 0.192 4.672 4.480 0.000 0.000 0.263 151 M C 0.157 176.460 176.300 0.006 0.000 1.153 151 M CA -0.239 55.067 55.300 0.010 0.000 0.949 151 M CB 1.183 33.787 32.600 0.007 0.000 1.291 151 M HN 0.025 nan 8.290 nan 0.000 0.550 152 V N 0.321 120.241 119.914 0.009 0.000 2.568 152 V HA -0.277 3.843 4.120 0.000 0.000 0.253 152 V C 2.393 178.489 176.094 0.003 0.000 1.072 152 V CA 2.292 64.596 62.300 0.006 0.000 1.084 152 V CB -0.784 31.045 31.823 0.011 0.000 0.676 152 V HN 0.780 nan 8.190 nan 0.000 0.469 153 A N -0.074 122.749 122.820 0.005 0.000 2.015 153 A HA 0.071 4.391 4.320 0.000 0.000 0.219 153 A C 2.120 179.705 177.584 0.001 0.000 1.163 153 A CA 1.411 53.450 52.037 0.003 0.000 0.646 153 A CB -0.429 18.573 19.000 0.004 0.000 0.806 153 A HN 0.601 nan 8.150 nan 0.000 0.448 154 A N -1.089 121.731 122.820 0.001 0.000 2.291 154 A HA 0.285 4.606 4.320 0.000 0.000 0.220 154 A C 1.377 178.958 177.584 -0.005 0.000 1.262 154 A CA 0.729 52.765 52.037 -0.001 0.000 0.867 154 A CB -0.256 18.743 19.000 -0.001 0.000 0.888 154 A HN 0.505 nan 8.150 nan 0.000 0.487 155 K N -0.831 119.567 120.400 -0.005 0.000 2.502 155 K HA 0.186 4.506 4.320 0.000 0.000 0.211 155 K C 0.545 177.142 176.600 -0.004 0.000 1.259 155 K CA -0.036 56.247 56.287 -0.008 0.000 0.983 155 K CB 0.780 33.273 32.500 -0.011 0.000 1.054 155 K HN 0.280 nan 8.250 nan 0.000 0.572 156 R N 0.095 120.594 120.500 -0.002 0.000 2.700 156 R HA 0.511 4.851 4.340 0.000 0.000 0.253 156 R C 0.626 176.926 176.300 -0.000 0.000 1.091 156 R CA 0.084 56.183 56.100 -0.000 0.000 1.104 156 R CB 1.035 31.336 30.300 0.001 0.000 1.202 156 R HN 0.198 nan 8.270 nan 0.000 0.532 157 G N 1.103 109.903 108.800 0.000 0.000 2.652 157 G HA2 -0.367 3.593 3.960 0.000 0.000 0.278 157 G HA3 -0.367 3.593 3.960 0.000 0.000 0.278 157 G C 0.090 174.990 174.900 -0.000 0.000 1.263 157 G CA 0.465 45.565 45.100 0.000 0.000 0.966 157 G HN 0.692 nan 8.290 nan 0.000 0.544 158 K N 0.000 120.400 120.400 -0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543