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 2be9_1_B DATA FIRST_RESID 11 DATA SEQUENCE MVSKIKNGTV IDHIPAGRAF AVLNVLGIKX XEGFRIALVI NVDSKKMGKK DATA SEQUENCE DIVKIEDKEI SDTEANLITL IAPTATINIV REYEVVKKTK LEVPKVVKGI DATA SEQUENCE LKCPNPYCIT SNDVEAIPTF KTLTEKPLKM RCEYCETIID ENEIMSQILG 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 11 M HA 0.000 nan 4.480 nan 0.000 0.227 11 M C 0.000 176.295 176.300 -0.009 0.000 1.140 11 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 11 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 12 V N 2.456 122.363 119.914 -0.012 0.000 2.483 12 V HA 0.607 4.727 4.120 0.000 0.000 0.295 12 V C 0.310 176.405 176.094 0.003 0.000 1.035 12 V CA 0.028 62.324 62.300 -0.005 0.000 0.896 12 V CB 1.922 33.739 31.823 -0.011 0.000 0.986 12 V HN 0.473 nan 8.190 nan 0.000 0.447 13 S N 7.153 122.861 115.700 0.013 0.000 2.569 13 S HA 0.207 4.677 4.470 0.000 0.000 0.274 13 S C 0.140 174.762 174.600 0.036 0.000 1.353 13 S CA -0.303 57.913 58.200 0.027 0.000 1.023 13 S CB 0.384 63.607 63.200 0.037 0.000 0.876 13 S HN 0.696 nan 8.310 nan 0.000 0.540 14 K N 1.053 121.490 120.400 0.061 0.000 2.276 14 K HA 0.309 4.629 4.320 0.000 0.000 0.259 14 K C 0.078 176.730 176.600 0.086 0.000 1.001 14 K CA -0.245 56.092 56.287 0.084 0.000 0.927 14 K CB 0.161 32.742 32.500 0.136 0.000 0.969 14 K HN 0.773 nan 8.250 nan 0.000 0.490 15 I N 1.461 122.050 120.570 0.030 0.000 2.441 15 I HA 0.060 4.230 4.170 0.000 0.000 0.295 15 I C 1.315 177.281 176.117 -0.253 0.000 0.994 15 I CA -0.336 60.925 61.300 -0.064 0.000 1.144 15 I CB 1.445 39.408 38.000 -0.061 0.000 1.314 15 I HN 0.608 nan 8.210 nan 0.000 0.445 16 K N 5.418 125.559 120.400 -0.432 0.000 2.007 16 K HA 0.037 4.357 4.320 0.000 0.000 0.206 16 K C -0.045 176.255 176.600 -0.500 0.000 1.047 16 K CA 1.089 56.835 56.287 -0.902 0.000 0.937 16 K CB 0.243 32.336 32.500 -0.679 0.000 0.718 16 K HN 0.603 nan 8.250 nan 0.000 0.438 17 N N -0.648 117.888 118.700 -0.273 0.000 2.397 17 N HA 0.338 5.078 4.740 0.000 0.000 0.291 17 N C -0.566 174.867 175.510 -0.128 0.000 1.065 17 N CA 0.026 52.972 53.050 -0.173 0.000 0.884 17 N CB 2.204 40.608 38.487 -0.138 0.000 1.551 17 N HN 0.420 nan 8.380 nan 0.000 0.487 18 G N 0.434 109.168 108.800 -0.111 0.000 2.439 18 G HA2 0.077 4.037 3.960 0.000 0.000 0.186 18 G HA3 0.077 4.037 3.960 0.000 0.000 0.186 18 G C -1.644 173.201 174.900 -0.092 0.000 1.260 18 G CA -0.456 44.579 45.100 -0.108 0.000 1.020 18 G HN 0.393 nan 8.290 nan 0.000 0.470 19 T N 0.266 114.764 114.554 -0.093 0.000 2.824 19 T HA 0.636 4.986 4.350 0.000 0.000 0.282 19 T C -0.775 173.890 174.700 -0.058 0.000 0.993 19 T CA -0.343 61.713 62.100 -0.073 0.000 0.967 19 T CB 2.004 70.823 68.868 -0.082 0.000 0.960 19 T HN 0.808 nan 8.240 nan 0.000 0.441 20 V N 4.359 124.246 119.914 -0.045 0.000 2.409 20 V HA 0.489 4.609 4.120 0.000 0.000 0.291 20 V C -0.419 175.655 176.094 -0.034 0.000 1.020 20 V CA -0.796 61.480 62.300 -0.040 0.000 0.848 20 V CB 1.333 33.135 31.823 -0.036 0.000 0.990 20 V HN 0.798 nan 8.190 nan 0.000 0.430 21 I N 4.364 124.911 120.570 -0.039 0.000 2.330 21 I HA 0.422 4.592 4.170 0.000 0.000 0.286 21 I C -0.182 175.906 176.117 -0.049 0.000 1.025 21 I CA -0.052 61.230 61.300 -0.030 0.000 1.197 21 I CB 1.094 39.078 38.000 -0.028 0.000 1.358 21 I HN 0.496 nan 8.210 nan 0.000 0.467 22 D N 3.792 124.165 120.400 -0.046 0.000 2.384 22 D HA 0.320 4.960 4.640 0.000 0.000 0.250 22 D C 0.142 176.401 176.300 -0.069 0.000 1.029 22 D CA -0.361 53.553 54.000 -0.144 0.000 0.990 22 D CB 0.766 41.430 40.800 -0.226 0.000 1.175 22 D HN 0.582 nan 8.370 nan 0.000 0.532 23 H N -0.878 118.180 119.070 -0.021 0.000 2.791 23 H HA -0.173 4.383 4.556 0.000 0.000 0.302 23 H C -0.193 175.123 175.328 -0.020 0.000 1.198 23 H CA 0.247 56.285 56.048 -0.018 0.000 1.145 23 H CB -1.647 28.107 29.762 -0.013 0.000 1.385 23 H HN 0.243 nan 8.280 nan 0.000 0.409 24 I N 1.299 121.887 120.570 0.030 0.000 2.474 24 I HA 0.160 4.330 4.170 0.000 0.000 0.287 24 I C -1.710 174.414 176.117 0.012 0.000 1.048 24 I CA -1.878 59.429 61.300 0.011 0.000 1.383 24 I CB 0.703 38.686 38.000 -0.028 0.000 1.412 24 I HN -0.093 nan 8.210 nan 0.000 0.531 25 P HA -0.062 nan 4.420 nan 0.000 0.264 25 P C -0.515 176.786 177.300 0.002 0.000 1.179 25 P CA -0.113 62.996 63.100 0.015 0.000 0.763 25 P CB 0.403 32.112 31.700 0.015 0.000 0.806 26 A N 3.487 126.310 122.820 0.005 0.000 2.584 26 A HA 0.326 4.646 4.320 0.000 0.000 0.239 26 A C 1.675 179.266 177.584 0.011 0.000 1.043 26 A CA 0.981 53.019 52.037 0.001 0.000 0.756 26 A CB -1.485 17.520 19.000 0.009 0.000 0.963 26 A HN 0.911 nan 8.150 nan 0.000 0.511 27 G N 2.263 111.068 108.800 0.008 0.000 2.225 27 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 27 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 27 G C 0.920 175.857 174.900 0.062 0.000 0.988 27 G CA 0.706 45.838 45.100 0.052 0.000 0.625 27 G HN 0.850 nan 8.290 nan 0.000 0.527 28 R N 0.310 120.816 120.500 0.009 0.000 2.334 28 R HA 0.531 4.871 4.340 0.000 0.000 0.216 28 R C 2.720 179.004 176.300 -0.028 0.000 0.905 28 R CA 0.758 56.870 56.100 0.019 0.000 1.064 28 R CB 0.036 30.345 30.300 0.015 0.000 1.046 28 R HN 0.432 nan 8.270 nan 0.000 0.508 29 A N 0.967 123.699 122.820 -0.146 0.000 1.908 29 A HA -0.169 4.151 4.320 0.000 0.000 0.218 29 A C 1.668 179.132 177.584 -0.201 0.000 1.181 29 A CA 1.255 53.153 52.037 -0.232 0.000 0.627 29 A CB -0.550 18.216 19.000 -0.389 0.000 0.818 29 A HN 0.241 nan 8.150 nan 0.000 0.445 30 F N 0.167 120.122 119.950 0.007 0.000 2.126 30 F HA -0.148 4.379 4.527 0.000 0.000 0.299 30 F C 2.797 178.603 175.800 0.009 0.000 1.096 30 F CA 0.976 58.981 58.000 0.008 0.000 1.255 30 F CB -0.352 38.651 39.000 0.005 0.000 0.997 30 F HN 0.271 nan 8.300 nan 0.000 0.479 31 A N -0.053 122.872 122.820 0.175 0.000 1.930 31 A HA -0.097 4.223 4.320 0.000 0.000 0.217 31 A C 2.317 179.937 177.584 0.059 0.000 1.175 31 A CA 1.584 53.681 52.037 0.100 0.000 0.627 31 A CB -1.145 17.899 19.000 0.074 0.000 0.815 31 A HN 0.177 nan 8.150 nan 0.000 0.443 32 V N -0.130 119.804 119.914 0.033 0.000 2.255 32 V HA -0.252 3.868 4.120 0.000 0.000 0.247 32 V C 2.508 178.620 176.094 0.030 0.000 1.051 32 V CA 1.932 64.242 62.300 0.016 0.000 1.018 32 V CB -0.781 31.036 31.823 -0.010 0.000 0.641 32 V HN 0.482 nan 8.190 nan 0.000 0.445 33 L N 0.556 121.803 121.223 0.041 0.000 2.012 33 L HA -0.170 4.170 4.340 0.000 0.000 0.210 33 L C 2.301 179.214 176.870 0.072 0.000 1.073 33 L CA 1.835 56.714 54.840 0.064 0.000 0.748 33 L CB -1.589 40.523 42.059 0.088 0.000 0.891 33 L HN 0.389 nan 8.230 nan 0.000 0.431 34 N N -0.534 118.213 118.700 0.078 0.000 2.036 34 N HA -0.174 4.566 4.740 0.000 0.000 0.195 34 N C 2.009 177.548 175.510 0.049 0.000 1.037 34 N CA 1.430 54.517 53.050 0.063 0.000 0.855 34 N CB -0.801 37.723 38.487 0.062 0.000 1.033 34 N HN 0.143 nan 8.380 nan 0.000 0.423 35 V N 1.348 121.288 119.914 0.042 0.000 2.453 35 V HA -0.180 3.940 4.120 0.000 0.000 0.252 35 V C 1.989 178.104 176.094 0.034 0.000 1.068 35 V CA 1.326 63.646 62.300 0.033 0.000 1.070 35 V CB -0.359 31.478 31.823 0.025 0.000 0.664 35 V HN 0.278 nan 8.190 nan 0.000 0.461 36 L N -0.429 120.818 121.223 0.039 0.000 2.592 36 L HA 0.299 4.639 4.340 0.000 0.000 0.227 36 L C 1.751 178.654 176.870 0.055 0.000 1.127 36 L CA 0.773 55.638 54.840 0.040 0.000 0.884 36 L CB -0.333 41.748 42.059 0.036 0.000 1.065 36 L HN 0.501 nan 8.230 nan 0.000 0.457 37 G N 1.143 109.978 108.800 0.058 0.000 2.155 37 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 37 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 37 G C 0.202 175.154 174.900 0.086 0.000 0.983 37 G CA -0.011 45.128 45.100 0.064 0.000 0.676 37 G HN 0.328 nan 8.290 nan 0.000 0.528 38 I N 0.653 121.286 120.570 0.105 0.000 2.291 38 I HA 0.598 4.768 4.170 0.000 0.000 0.290 38 I C 0.500 176.676 176.117 0.099 0.000 1.050 38 I CA 0.003 61.390 61.300 0.146 0.000 1.245 38 I CB 1.094 39.220 38.000 0.210 0.000 1.405 38 I HN 0.142 nan 8.210 nan 0.000 0.478 43 G N 1.562 110.078 108.800 -0.475 0.000 3.211 43 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 43 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 43 G C -0.299 174.474 174.900 -0.211 0.000 1.418 43 G CA -0.070 44.863 45.100 -0.278 0.000 0.958 43 G HN 0.545 nan 8.290 nan 0.000 0.567 44 F N 2.147 122.095 119.950 -0.003 0.000 2.418 44 F HA 0.886 5.413 4.527 0.000 0.000 0.341 44 F C 0.727 176.523 175.800 -0.006 0.000 1.120 44 F CA -1.514 56.481 58.000 -0.007 0.000 1.232 44 F CB 0.311 39.305 39.000 -0.010 0.000 1.175 44 F HN 0.235 nan 8.300 nan 0.000 0.569 45 R N 2.262 122.895 120.500 0.221 0.000 2.585 45 R HA 0.458 4.798 4.340 0.000 0.000 0.275 45 R C -0.845 175.562 176.300 0.179 0.000 1.018 45 R CA 0.370 56.551 56.100 0.135 0.000 1.072 45 R CB -0.036 30.313 30.300 0.081 0.000 0.953 45 R HN 0.760 nan 8.270 nan 0.000 0.419 46 I N 1.306 121.947 120.570 0.119 0.000 2.582 46 I HA 0.537 4.707 4.170 0.000 0.000 0.292 46 I C -0.668 175.478 176.117 0.049 0.000 1.066 46 I CA -0.817 60.544 61.300 0.102 0.000 1.053 46 I CB 2.404 40.479 38.000 0.124 0.000 1.241 46 I HN 0.603 nan 8.210 nan 0.000 0.421 47 A N 7.118 129.952 122.820 0.024 0.000 2.371 47 A HA 0.946 5.266 4.320 0.000 0.000 0.311 47 A C -1.043 176.525 177.584 -0.027 0.000 1.068 47 A CA -0.531 51.507 52.037 0.002 0.000 0.744 47 A CB 1.192 20.192 19.000 -0.001 0.000 1.239 47 A HN 0.647 nan 8.150 nan 0.000 0.435 48 L N 1.919 123.115 121.223 -0.045 0.000 2.381 48 L HA 0.864 5.204 4.340 0.000 0.000 0.268 48 L C -0.450 176.370 176.870 -0.083 0.000 0.997 48 L CA -1.243 53.538 54.840 -0.097 0.000 0.818 48 L CB 1.627 43.574 42.059 -0.187 0.000 1.310 48 L HN 0.576 nan 8.230 nan 0.000 0.416 49 V N 0.063 119.921 119.914 -0.094 0.000 2.604 49 V HA 0.696 4.816 4.120 0.000 0.000 0.305 49 V C -0.580 175.454 176.094 -0.099 0.000 1.043 49 V CA -0.484 61.771 62.300 -0.075 0.000 0.888 49 V CB 2.033 33.824 31.823 -0.052 0.000 0.995 49 V HN 0.682 nan 8.190 nan 0.000 0.429 50 I N 3.694 124.218 120.570 -0.076 0.000 2.465 50 I HA 0.544 4.714 4.170 0.000 0.000 0.291 50 I C 0.445 176.545 176.117 -0.028 0.000 1.014 50 I CA -0.454 60.801 61.300 -0.075 0.000 1.093 50 I CB 1.834 39.780 38.000 -0.089 0.000 1.267 50 I HN 0.951 nan 8.210 nan 0.000 0.431 51 N N 1.742 120.427 118.700 -0.024 0.000 2.818 51 N HA -0.149 4.591 4.740 0.000 0.000 0.250 51 N C -0.225 175.279 175.510 -0.009 0.000 1.108 51 N CA 0.606 53.652 53.050 -0.007 0.000 0.745 51 N CB -0.894 37.599 38.487 0.009 0.000 1.104 51 N HN 0.411 nan 8.380 nan 0.000 0.557 52 V N -2.477 117.424 119.914 -0.021 0.000 3.133 52 V HA 0.373 4.493 4.120 0.000 0.000 0.305 52 V C 0.841 176.926 176.094 -0.014 0.000 1.084 52 V CA -0.562 61.726 62.300 -0.020 0.000 1.089 52 V CB 0.939 32.743 31.823 -0.031 0.000 1.073 52 V HN -0.015 nan 8.190 nan 0.000 0.477 53 D N 1.659 122.053 120.400 -0.010 0.000 2.423 53 D HA 0.380 5.020 4.640 0.000 0.000 0.238 53 D C -0.024 176.275 176.300 -0.001 0.000 1.142 53 D CA 0.659 54.658 54.000 -0.002 0.000 0.884 53 D CB 1.259 42.060 40.800 0.000 0.000 1.199 53 D HN 0.867 nan 8.370 nan 0.000 0.438 54 S N 1.000 116.708 115.700 0.014 0.000 2.677 54 S HA 0.221 4.691 4.470 0.000 0.000 0.283 54 S C 0.650 175.274 174.600 0.039 0.000 1.159 54 S CA -0.748 57.473 58.200 0.035 0.000 1.001 54 S CB 1.245 64.478 63.200 0.056 0.000 1.032 54 S HN 0.246 nan 8.310 nan 0.000 0.487 55 K N 3.025 123.452 120.400 0.045 0.000 2.057 55 K HA 0.101 4.421 4.320 0.000 0.000 0.207 55 K C 1.658 178.277 176.600 0.032 0.000 1.049 55 K CA 1.437 57.745 56.287 0.034 0.000 0.931 55 K CB 0.044 32.563 32.500 0.031 0.000 0.714 55 K HN 0.513 nan 8.250 nan 0.000 0.440 56 K N -0.860 119.566 120.400 0.044 0.000 2.314 56 K HA 0.136 4.456 4.320 0.000 0.000 0.198 56 K C 1.405 178.018 176.600 0.022 0.000 1.045 56 K CA 0.719 57.018 56.287 0.021 0.000 0.988 56 K CB 0.342 32.839 32.500 -0.005 0.000 0.783 56 K HN 0.107 nan 8.250 nan 0.000 0.484 57 M N -1.281 118.345 119.600 0.043 0.000 2.308 57 M HA 0.177 4.657 4.480 0.000 0.000 0.269 57 M C 1.058 177.375 176.300 0.028 0.000 1.040 57 M CA 0.270 55.593 55.300 0.038 0.000 1.024 57 M CB 1.463 34.101 32.600 0.063 0.000 1.465 57 M HN 0.310 nan 8.290 nan 0.000 0.517 58 G N 1.435 110.251 108.800 0.026 0.000 5.353 58 G HA2 -0.218 3.742 3.960 0.000 0.000 0.283 58 G HA3 -0.218 3.742 3.960 0.000 0.000 0.283 58 G C 0.157 175.067 174.900 0.018 0.000 1.457 58 G CA 0.017 45.128 45.100 0.018 0.000 0.951 58 G HN 0.300 nan 8.290 nan 0.000 0.731 59 K N 1.360 121.770 120.400 0.017 0.000 2.340 59 K HA 0.710 5.030 4.320 0.000 0.000 0.244 59 K C 0.049 176.657 176.600 0.013 0.000 0.973 59 K CA -0.565 55.729 56.287 0.012 0.000 0.828 59 K CB 2.560 35.065 32.500 0.008 0.000 1.226 59 K HN 0.908 nan 8.250 nan 0.000 0.437 60 K N 0.432 120.831 120.400 -0.002 0.000 2.507 60 K HA 0.469 4.789 4.320 0.000 0.000 0.284 60 K C -1.518 175.058 176.600 -0.041 0.000 1.038 60 K CA -0.572 55.707 56.287 -0.013 0.000 0.903 60 K CB 1.544 34.038 32.500 -0.010 0.000 1.531 60 K HN 0.345 nan 8.250 nan 0.000 0.430 61 D N 0.288 120.652 120.400 -0.059 0.000 2.527 61 D HA 0.586 5.226 4.640 0.000 0.000 0.233 61 D C -0.711 175.527 176.300 -0.103 0.000 1.063 61 D CA -0.365 53.581 54.000 -0.090 0.000 0.880 61 D CB 1.716 42.449 40.800 -0.112 0.000 1.457 61 D HN 0.473 nan 8.370 nan 0.000 0.475 62 I N 0.725 121.228 120.570 -0.111 0.000 2.545 62 I HA 0.425 4.595 4.170 0.000 0.000 0.292 62 I C -0.714 175.343 176.117 -0.101 0.000 1.040 62 I CA -1.014 60.222 61.300 -0.108 0.000 1.068 62 I CB 2.182 40.119 38.000 -0.106 0.000 1.251 62 I HN -0.072 nan 8.210 nan 0.000 0.424 63 V N 5.462 125.325 119.914 -0.085 0.000 2.628 63 V HA 0.499 4.619 4.120 0.000 0.000 0.306 63 V C -0.313 175.751 176.094 -0.051 0.000 1.045 63 V CA -0.792 61.465 62.300 -0.071 0.000 0.905 63 V CB 1.993 33.776 31.823 -0.066 0.000 0.997 63 V HN 0.627 nan 8.190 nan 0.000 0.436 64 K N 4.547 124.924 120.400 -0.037 0.000 2.507 64 K HA 0.661 4.981 4.320 0.000 0.000 0.252 64 K C -1.536 175.055 176.600 -0.014 0.000 0.943 64 K CA -0.443 55.825 56.287 -0.030 0.000 0.808 64 K CB 2.213 34.697 32.500 -0.027 0.000 1.142 64 K HN 0.527 nan 8.250 nan 0.000 0.426 65 I N 2.697 123.246 120.570 -0.035 0.000 2.382 65 I HA 0.155 4.325 4.170 0.000 0.000 0.285 65 I C 0.294 176.362 176.117 -0.082 0.000 1.007 65 I CA -0.594 60.681 61.300 -0.041 0.000 1.142 65 I CB 1.364 39.297 38.000 -0.112 0.000 1.289 65 I HN 0.385 nan 8.210 nan 0.000 0.453 66 E N 5.338 125.521 120.200 -0.027 0.000 2.398 66 E HA 0.006 4.356 4.350 0.000 0.000 0.263 66 E C -0.210 176.326 176.600 -0.107 0.000 1.046 66 E CA 0.257 56.629 56.400 -0.046 0.000 0.908 66 E CB 0.485 30.190 29.700 0.009 0.000 0.963 66 E HN 0.553 nan 8.360 nan 0.000 0.431 67 D N 0.928 121.263 120.400 -0.109 0.000 3.059 67 D HA -0.197 4.443 4.640 0.000 0.000 0.220 67 D C -0.196 175.987 176.300 -0.195 0.000 1.169 67 D CA 1.373 55.307 54.000 -0.109 0.000 0.902 67 D CB -0.808 39.975 40.800 -0.029 0.000 1.116 67 D HN 0.309 nan 8.370 nan 0.000 0.417 68 K N 0.692 120.932 120.400 -0.267 0.000 2.507 68 K HA 0.340 4.660 4.320 0.000 0.000 0.251 68 K C -1.048 175.431 176.600 -0.201 0.000 0.943 68 K CA -0.503 55.598 56.287 -0.310 0.000 0.794 68 K CB 1.477 33.621 32.500 -0.593 0.000 1.188 68 K HN -0.163 nan 8.250 nan 0.000 0.428 69 E N 4.643 124.756 120.200 -0.144 0.000 2.055 69 E HA 0.180 4.530 4.350 0.000 0.000 0.274 69 E C -0.494 176.053 176.600 -0.089 0.000 0.949 69 E CA -0.715 55.624 56.400 -0.101 0.000 0.775 69 E CB 0.999 30.655 29.700 -0.073 0.000 1.097 69 E HN 0.446 nan 8.360 nan 0.000 0.404 70 I N 3.007 123.527 120.570 -0.084 0.000 2.683 70 I HA -0.134 4.036 4.170 0.000 0.000 0.286 70 I C 0.970 177.062 176.117 -0.041 0.000 1.175 70 I CA 0.676 61.939 61.300 -0.062 0.000 1.429 70 I CB 0.474 38.442 38.000 -0.053 0.000 1.371 70 I HN 0.437 nan 8.210 nan 0.000 0.569 71 S N 3.332 119.014 115.700 -0.031 0.000 2.614 71 S HA 0.161 4.631 4.470 0.000 0.000 0.265 71 S C 0.774 175.366 174.600 -0.013 0.000 1.303 71 S CA -0.692 57.496 58.200 -0.020 0.000 1.000 71 S CB 0.907 64.099 63.200 -0.014 0.000 0.935 71 S HN 0.610 nan 8.310 nan 0.000 0.551 72 D N 1.221 121.615 120.400 -0.010 0.000 2.190 72 D HA -0.050 4.590 4.640 0.000 0.000 0.200 72 D C 1.786 178.086 176.300 -0.001 0.000 0.992 72 D CA 1.729 55.726 54.000 -0.005 0.000 0.854 72 D CB -0.529 40.269 40.800 -0.004 0.000 0.936 72 D HN 0.677 nan 8.370 nan 0.000 0.462 73 T N 0.277 114.831 114.554 0.000 0.000 2.668 73 T HA -0.098 4.252 4.350 0.000 0.000 0.258 73 T C 1.732 176.436 174.700 0.007 0.000 1.051 73 T CA 1.012 63.116 62.100 0.005 0.000 1.155 73 T CB -0.250 68.622 68.868 0.007 0.000 0.864 73 T HN 0.238 nan 8.240 nan 0.000 0.413 74 E N 1.206 121.408 120.200 0.003 0.000 2.086 74 E HA -0.195 4.155 4.350 0.000 0.000 0.200 74 E C 2.523 179.124 176.600 0.002 0.000 1.012 74 E CA 1.185 57.587 56.400 0.003 0.000 0.812 74 E CB -0.287 29.410 29.700 -0.005 0.000 0.743 74 E HN 0.461 nan 8.360 nan 0.000 0.453 75 A N 1.935 124.754 122.820 -0.003 0.000 1.883 75 A HA -0.240 4.080 4.320 0.000 0.000 0.217 75 A C 1.886 179.471 177.584 0.003 0.000 1.186 75 A CA 1.674 53.710 52.037 -0.003 0.000 0.624 75 A CB -0.580 18.417 19.000 -0.006 0.000 0.822 75 A HN 0.154 nan 8.150 nan 0.000 0.444 76 N N 0.282 118.985 118.700 0.005 0.000 2.272 76 N HA -0.121 4.619 4.740 0.000 0.000 0.185 76 N C 1.544 177.060 175.510 0.010 0.000 1.014 76 N CA 1.251 54.305 53.050 0.007 0.000 0.870 76 N CB -0.575 37.918 38.487 0.009 0.000 0.975 76 N HN 0.562 nan 8.380 nan 0.000 0.433 77 L N 0.529 121.759 121.223 0.012 0.000 2.187 77 L HA -0.118 4.222 4.340 0.000 0.000 0.213 77 L C 1.984 178.860 176.870 0.010 0.000 1.100 77 L CA 0.763 55.612 54.840 0.014 0.000 0.765 77 L CB -0.415 41.654 42.059 0.018 0.000 0.904 77 L HN 0.130 nan 8.230 nan 0.000 0.437 78 I N -0.025 120.550 120.570 0.008 0.000 2.361 78 I HA -0.255 3.915 4.170 0.000 0.000 0.251 78 I C 2.684 178.805 176.117 0.007 0.000 1.133 78 I CA 1.703 63.007 61.300 0.007 0.000 1.413 78 I CB -0.619 37.384 38.000 0.005 0.000 1.073 78 I HN 0.424 nan 8.210 nan 0.000 0.424 79 T N -0.429 114.129 114.554 0.006 0.000 2.929 79 T HA -0.114 4.236 4.350 0.000 0.000 0.271 79 T C 1.778 176.480 174.700 0.003 0.000 1.085 79 T CA 0.858 62.961 62.100 0.005 0.000 1.125 79 T CB -0.615 68.255 68.868 0.004 0.000 0.874 79 T HN 0.317 nan 8.240 nan 0.000 0.494 80 L N 0.375 121.599 121.223 0.001 0.000 2.131 80 L HA 0.073 4.413 4.340 0.000 0.000 0.210 80 L C 2.428 179.295 176.870 -0.005 0.000 1.092 80 L CA 1.540 56.378 54.840 -0.004 0.000 0.759 80 L CB -0.475 41.579 42.059 -0.008 0.000 0.903 80 L HN 0.499 nan 8.230 nan 0.000 0.435 81 I N -5.084 115.486 120.570 0.001 0.000 4.456 81 I HA 0.360 4.530 4.170 0.000 0.000 0.329 81 I C 0.896 177.017 176.117 0.007 0.000 1.313 81 I CA -0.049 61.253 61.300 0.003 0.000 1.205 81 I CB 0.465 38.469 38.000 0.008 0.000 1.179 81 I HN -0.066 nan 8.210 nan 0.000 0.419 82 A N 2.400 125.224 122.820 0.007 0.000 3.355 82 A HA 0.545 4.865 4.320 0.000 0.000 0.290 82 A C -1.998 175.593 177.584 0.011 0.000 0.973 82 A CA -0.804 51.240 52.037 0.011 0.000 0.933 82 A CB -0.182 18.825 19.000 0.011 0.000 1.138 82 A HN 0.071 nan 8.150 nan 0.000 0.490 83 P HA -0.148 nan 4.420 nan 0.000 0.222 83 P C 1.467 178.768 177.300 0.002 0.000 1.147 83 P CA 1.914 65.016 63.100 0.003 0.000 0.790 83 P CB -0.273 31.427 31.700 0.000 0.000 0.780 84 T N -2.591 111.966 114.554 0.005 0.000 3.007 84 T HA 0.141 4.491 4.350 0.000 0.000 0.270 84 T C 1.174 175.886 174.700 0.020 0.000 1.107 84 T CA 0.374 62.473 62.100 -0.000 0.000 1.118 84 T CB -0.858 68.014 68.868 0.008 0.000 0.889 84 T HN 0.123 nan 8.240 nan 0.000 0.506 85 A N 2.193 125.037 122.820 0.040 0.000 2.448 85 A HA 0.495 4.815 4.320 0.000 0.000 0.239 85 A C 0.764 178.388 177.584 0.066 0.000 1.080 85 A CA 0.002 52.081 52.037 0.070 0.000 0.779 85 A CB -0.071 18.953 19.000 0.040 0.000 1.026 85 A HN 0.649 nan 8.150 nan 0.000 0.499 86 T N -0.846 113.773 114.554 0.108 0.000 2.861 86 T HA 0.631 4.981 4.350 0.000 0.000 0.287 86 T C -0.710 174.023 174.700 0.056 0.000 1.003 86 T CA -0.436 61.717 62.100 0.089 0.000 0.977 86 T CB 1.019 69.975 68.868 0.148 0.000 0.996 86 T HN 0.307 nan 8.240 nan 0.000 0.448 87 I N 3.242 123.829 120.570 0.029 0.000 2.389 87 I HA 0.452 4.622 4.170 0.000 0.000 0.288 87 I C -0.718 175.401 176.117 0.004 0.000 0.999 87 I CA -0.667 60.638 61.300 0.008 0.000 1.129 87 I CB 1.552 39.552 38.000 -0.001 0.000 1.288 87 I HN 0.595 nan 8.210 nan 0.000 0.444 88 N N 6.931 125.628 118.700 -0.004 0.000 2.372 88 N HA 0.502 5.242 4.740 0.000 0.000 0.285 88 N C -0.941 174.557 175.510 -0.020 0.000 1.008 88 N CA -0.534 52.512 53.050 -0.006 0.000 0.880 88 N CB 2.032 40.517 38.487 -0.002 0.000 1.239 88 N HN 0.243 nan 8.380 nan 0.000 0.484 89 I N 2.028 122.586 120.570 -0.021 0.000 2.331 89 I HA 0.344 4.514 4.170 0.000 0.000 0.292 89 I C -0.048 176.050 176.117 -0.031 0.000 0.998 89 I CA -0.755 60.526 61.300 -0.033 0.000 1.267 89 I CB 0.879 38.860 38.000 -0.031 0.000 1.386 89 I HN 0.084 nan 8.210 nan 0.000 0.476 90 V N 7.688 127.575 119.914 -0.045 0.000 2.448 90 V HA 0.521 4.641 4.120 0.000 0.000 0.295 90 V C 0.009 176.063 176.094 -0.067 0.000 1.025 90 V CA -0.736 61.535 62.300 -0.047 0.000 0.859 90 V CB 2.019 33.809 31.823 -0.056 0.000 0.988 90 V HN 0.661 nan 8.190 nan 0.000 0.431 91 R N 2.523 122.993 120.500 -0.050 0.000 2.532 91 R HA 0.530 4.870 4.340 0.000 0.000 0.297 91 R C 0.020 176.298 176.300 -0.038 0.000 0.984 91 R CA -0.636 55.430 56.100 -0.056 0.000 0.884 91 R CB 1.324 31.604 30.300 -0.034 0.000 1.182 91 R HN 0.742 nan 8.270 nan 0.000 0.442 92 E N 2.339 122.494 120.200 -0.076 0.000 2.883 92 E HA -0.313 4.037 4.350 0.000 0.000 0.271 92 E C -0.888 175.805 176.600 0.155 0.000 1.049 92 E CA 1.747 58.147 56.400 0.000 0.000 0.817 92 E CB -1.000 28.739 29.700 0.064 0.000 1.407 92 E HN 0.838 nan 8.360 nan 0.000 0.434 93 Y N -3.952 116.344 120.300 -0.007 0.000 4.716 93 Y HA -0.254 4.296 4.550 0.000 0.000 0.300 93 Y C 0.385 176.281 175.900 -0.007 0.000 0.946 93 Y CA 1.029 59.125 58.100 -0.007 0.000 1.632 93 Y CB -0.915 37.542 38.460 -0.005 0.000 0.943 93 Y HN 0.138 nan 8.280 nan 0.000 0.420 94 E N 1.528 121.795 120.200 0.112 0.000 2.227 94 E HA 0.444 4.794 4.350 0.000 0.000 0.282 94 E C -0.063 176.555 176.600 0.030 0.000 1.015 94 E CA -0.580 55.859 56.400 0.065 0.000 0.823 94 E CB 1.940 31.671 29.700 0.051 0.000 1.081 94 E HN -0.000 nan 8.360 nan 0.000 0.396 95 V N 3.895 123.824 119.914 0.025 0.000 2.409 95 V HA -0.057 4.063 4.120 0.000 0.000 0.270 95 V C 1.487 177.585 176.094 0.007 0.000 1.019 95 V CA 0.151 62.458 62.300 0.010 0.000 1.066 95 V CB 0.117 31.948 31.823 0.013 0.000 1.021 95 V HN 0.583 nan 8.190 nan 0.000 0.476 96 V N 2.005 121.918 119.914 -0.001 0.000 3.649 96 V HA 0.401 4.521 4.120 0.000 0.000 0.275 96 V C 0.479 176.571 176.094 -0.003 0.000 1.281 96 V CA 0.504 62.804 62.300 -0.001 0.000 1.143 96 V CB -0.571 31.249 31.823 -0.005 0.000 0.892 96 V HN 0.812 nan 8.190 nan 0.000 0.441 97 K N 0.548 120.946 120.400 -0.004 0.000 2.583 97 K HA 0.412 4.732 4.320 0.000 0.000 0.260 97 K C -1.450 175.149 176.600 -0.002 0.000 0.931 97 K CA -0.522 55.762 56.287 -0.004 0.000 0.849 97 K CB 1.742 34.237 32.500 -0.009 0.000 1.347 97 K HN 0.117 nan 8.250 nan 0.000 0.425 98 K N 3.210 123.610 120.400 0.001 0.000 2.624 98 K HA 0.191 4.511 4.320 0.000 0.000 0.200 98 K C -1.029 175.573 176.600 0.003 0.000 1.036 98 K CA -0.551 55.739 56.287 0.005 0.000 1.029 98 K CB 1.534 34.039 32.500 0.009 0.000 1.317 98 K HN 0.668 nan 8.250 nan 0.000 0.555 99 T N 1.918 116.472 114.554 0.001 0.000 2.923 99 T HA -0.095 4.255 4.350 0.000 0.000 0.304 99 T C 0.396 175.096 174.700 0.000 0.000 1.044 99 T CA 0.612 62.711 62.100 -0.001 0.000 1.141 99 T CB 0.520 69.386 68.868 -0.003 0.000 1.023 99 T HN 0.266 nan 8.240 nan 0.000 0.533 100 K N 3.905 124.304 120.400 -0.001 0.000 2.273 100 K HA 0.222 4.542 4.320 0.000 0.000 0.287 100 K C -0.009 176.590 176.600 -0.001 0.000 1.089 100 K CA -0.420 55.865 56.287 -0.002 0.000 0.909 100 K CB 0.122 32.620 32.500 -0.003 0.000 1.123 100 K HN 0.540 nan 8.250 nan 0.000 0.473 101 L N 4.233 125.456 121.223 -0.000 0.000 2.462 101 L HA 0.050 4.390 4.340 0.000 0.000 0.272 101 L C 0.177 177.047 176.870 0.000 0.000 1.166 101 L CA 0.768 55.609 54.840 0.001 0.000 0.880 101 L CB 0.474 42.535 42.059 0.003 0.000 1.142 101 L HN 0.686 nan 8.230 nan 0.000 0.473 102 E N 1.686 121.888 120.200 0.002 0.000 2.336 102 E HA 0.356 4.706 4.350 0.000 0.000 0.267 102 E C -1.054 175.549 176.600 0.006 0.000 0.906 102 E CA -0.925 55.476 56.400 0.003 0.000 0.781 102 E CB 2.627 32.329 29.700 0.003 0.000 1.261 102 E HN 0.216 nan 8.360 nan 0.000 0.436 103 V N 3.915 123.833 119.914 0.006 0.000 2.485 103 V HA 0.095 4.215 4.120 0.000 0.000 0.287 103 V C -1.885 174.217 176.094 0.013 0.000 1.022 103 V CA -0.993 61.313 62.300 0.009 0.000 1.067 103 V CB -0.257 31.572 31.823 0.010 0.000 0.967 103 V HN 0.557 nan 8.190 nan 0.000 0.479 104 P HA 0.223 nan 4.420 nan 0.000 0.275 104 P C 0.375 177.692 177.300 0.028 0.000 1.227 104 P CA -0.415 62.698 63.100 0.021 0.000 0.781 104 P CB 1.071 32.786 31.700 0.025 0.000 0.906 105 K N 0.577 120.993 120.400 0.026 0.000 2.057 105 K HA 0.047 4.367 4.320 0.000 0.000 0.206 105 K C 0.487 177.111 176.600 0.041 0.000 1.050 105 K CA 1.069 57.372 56.287 0.028 0.000 0.935 105 K CB -0.014 32.497 32.500 0.018 0.000 0.715 105 K HN 0.282 nan 8.250 nan 0.000 0.439 106 V N 1.309 121.250 119.914 0.045 0.000 2.709 106 V HA 0.253 4.373 4.120 0.000 0.000 0.308 106 V C -0.853 175.288 176.094 0.077 0.000 1.062 106 V CA -0.883 61.454 62.300 0.061 0.000 0.901 106 V CB 2.322 34.169 31.823 0.040 0.000 1.003 106 V HN -0.203 nan 8.190 nan 0.000 0.425 107 V N 4.388 124.374 119.914 0.120 0.000 2.409 107 V HA 0.455 4.575 4.120 0.000 0.000 0.290 107 V C -0.195 175.993 176.094 0.157 0.000 1.017 107 V CA -0.758 61.615 62.300 0.122 0.000 0.841 107 V CB 1.599 33.487 31.823 0.109 0.000 1.003 107 V HN 0.811 nan 8.190 nan 0.000 0.426 108 K N 2.949 123.417 120.400 0.114 0.000 2.265 108 K HA 0.627 4.947 4.320 0.000 0.000 0.267 108 K C 1.013 177.671 176.600 0.097 0.000 0.994 108 K CA 0.573 56.929 56.287 0.115 0.000 0.860 108 K CB 1.352 33.904 32.500 0.086 0.000 1.099 108 K HN 0.891 nan 8.250 nan 0.000 0.448 109 G N 4.350 113.214 108.800 0.106 0.000 2.527 109 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 109 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 109 G C 0.821 175.761 174.900 0.068 0.000 1.177 109 G CA 0.202 45.348 45.100 0.076 0.000 0.695 109 G HN 0.531 nan 8.290 nan 0.000 0.517 110 I N 1.571 122.179 120.570 0.063 0.000 2.252 110 I HA 0.161 4.331 4.170 0.000 0.000 0.245 110 I C 1.567 177.697 176.117 0.022 0.000 1.102 110 I CA 1.156 62.479 61.300 0.038 0.000 1.385 110 I CB -1.251 36.765 38.000 0.027 0.000 1.064 110 I HN 0.237 nan 8.210 nan 0.000 0.414 111 L N 1.115 122.354 121.223 0.028 0.000 2.317 111 L HA 0.339 4.679 4.340 0.000 0.000 0.281 111 L C 0.300 177.202 176.870 0.053 0.000 1.024 111 L CA -0.415 54.398 54.840 -0.045 0.000 0.810 111 L CB 1.444 43.360 42.059 -0.239 0.000 1.240 111 L HN -0.037 nan 8.230 nan 0.000 0.427 112 K N 0.955 121.372 120.400 0.028 0.000 2.098 112 K HA 0.354 4.674 4.320 0.000 0.000 0.257 112 K C -0.759 175.957 176.600 0.194 0.000 0.999 112 K CA -0.598 55.755 56.287 0.111 0.000 0.924 112 K CB 1.714 34.244 32.500 0.050 0.000 1.028 112 K HN 0.537 nan 8.250 nan 0.000 0.466 113 C N 3.806 123.279 119.300 0.288 0.000 2.347 113 C HA 0.295 4.755 4.460 0.000 0.000 0.353 113 C C -1.059 174.036 174.990 0.175 0.000 1.273 113 C CA -2.014 57.225 59.018 0.369 0.000 1.861 113 C CB -0.103 27.808 27.740 0.284 0.000 2.420 113 C HN 0.679 nan 8.230 nan 0.000 0.542 114 P HA -0.086 nan 4.420 nan 0.000 0.226 114 P C 0.099 177.444 177.300 0.075 0.000 1.153 114 P CA 0.799 63.948 63.100 0.082 0.000 0.777 114 P CB -0.241 31.501 31.700 0.069 0.000 0.794 115 N N 2.098 120.860 118.700 0.103 0.000 2.406 115 N HA 0.010 4.750 4.740 0.000 0.000 0.265 115 N C -1.251 174.281 175.510 0.036 0.000 1.203 115 N CA -1.848 51.260 53.050 0.096 0.000 0.945 115 N CB 0.310 38.872 38.487 0.125 0.000 1.165 115 N HN 0.002 nan 8.380 nan 0.000 0.485 116 P HA -0.130 nan 4.420 nan 0.000 0.225 116 P C 0.243 177.337 177.300 -0.343 0.000 1.148 116 P CA 1.277 64.245 63.100 -0.219 0.000 0.779 116 P CB -0.024 31.471 31.700 -0.343 0.000 0.780 117 Y N -1.229 119.079 120.300 0.012 0.000 2.466 117 Y HA 0.124 4.674 4.550 -0.000 0.000 0.272 117 Y C 1.787 177.688 175.900 0.001 0.000 1.169 117 Y CA -0.569 57.535 58.100 0.006 0.000 1.285 117 Y CB -0.553 37.913 38.460 0.009 0.000 1.078 117 Y HN -0.045 nan 8.280 nan 0.000 0.523 118 C N 1.037 120.396 119.300 0.099 0.000 2.634 118 C HA -0.025 4.435 4.460 0.000 0.000 0.418 118 C C 2.340 177.323 174.990 -0.011 0.000 1.373 118 C CA -0.803 58.245 59.018 0.051 0.000 1.756 118 C CB -0.914 26.848 27.740 0.037 0.000 2.589 118 C HN 0.634 nan 8.230 nan 0.000 0.602 119 I N 4.836 125.381 120.570 -0.041 0.000 2.248 119 I HA -0.163 4.007 4.170 0.000 0.000 0.248 119 I C 2.597 178.605 176.117 -0.181 0.000 1.107 119 I CA 2.786 64.022 61.300 -0.106 0.000 1.373 119 I CB -0.238 37.685 38.000 -0.129 0.000 1.055 119 I HN 0.947 nan 8.210 nan 0.000 0.418 120 T N -3.154 111.247 114.554 -0.255 0.000 2.977 120 T HA -0.055 4.295 4.350 0.000 0.000 0.271 120 T C 1.674 176.316 174.700 -0.097 0.000 1.105 120 T CA 1.380 63.344 62.100 -0.226 0.000 1.116 120 T CB -0.653 68.075 68.868 -0.234 0.000 0.878 120 T HN 0.320 nan 8.240 nan 0.000 0.509 121 S N 1.165 116.824 115.700 -0.068 0.000 2.605 121 S HA 0.254 4.724 4.470 0.000 0.000 0.217 121 S C 1.315 175.879 174.600 -0.059 0.000 0.958 121 S CA -0.402 57.769 58.200 -0.047 0.000 0.919 121 S CB -0.101 63.073 63.200 -0.044 0.000 0.780 121 S HN 0.630 nan 8.310 nan 0.000 0.507 122 N N 0.163 118.825 118.700 -0.064 0.000 2.297 122 N HA 0.020 4.760 4.740 0.000 0.000 0.247 122 N C -0.642 174.837 175.510 -0.051 0.000 1.138 122 N CA 0.051 53.068 53.050 -0.055 0.000 0.813 122 N CB 0.524 38.983 38.487 -0.047 0.000 1.496 122 N HN 0.197 nan 8.380 nan 0.000 0.480 123 D N 2.547 122.908 120.400 -0.065 0.000 2.317 123 D HA 0.112 4.752 4.640 0.000 0.000 0.234 123 D C 1.718 177.983 176.300 -0.058 0.000 1.112 123 D CA -0.310 53.654 54.000 -0.059 0.000 0.840 123 D CB 2.229 42.988 40.800 -0.068 0.000 1.078 123 D HN -0.064 nan 8.370 nan 0.000 0.486 124 V N 2.382 122.273 119.914 -0.039 0.000 2.453 124 V HA -0.219 3.901 4.120 0.000 0.000 0.252 124 V C 1.547 177.622 176.094 -0.031 0.000 1.068 124 V CA 1.478 63.760 62.300 -0.031 0.000 1.070 124 V CB -0.686 31.125 31.823 -0.020 0.000 0.664 124 V HN 0.521 nan 8.190 nan 0.000 0.461 125 E N 1.049 121.229 120.200 -0.033 0.000 2.478 125 E HA 0.331 4.681 4.350 0.000 0.000 0.194 125 E C 1.196 177.768 176.600 -0.046 0.000 1.045 125 E CA 0.471 56.855 56.400 -0.027 0.000 0.868 125 E CB 0.079 29.769 29.700 -0.017 0.000 0.885 125 E HN 0.717 nan 8.360 nan 0.000 0.505 126 A N 1.888 124.656 122.820 -0.088 0.000 2.666 126 A HA 0.255 4.575 4.320 0.000 0.000 0.312 126 A C -0.019 177.466 177.584 -0.165 0.000 1.471 126 A CA -0.259 51.674 52.037 -0.173 0.000 1.134 126 A CB -0.590 18.256 19.000 -0.256 0.000 1.129 126 A HN 0.103 nan 8.150 nan 0.000 0.539 127 I N 4.023 124.542 120.570 -0.084 0.000 2.452 127 I HA 0.152 4.322 4.170 0.000 0.000 0.287 127 I C -1.920 174.205 176.117 0.014 0.000 1.079 127 I CA -1.779 59.511 61.300 -0.016 0.000 1.387 127 I CB 1.133 39.151 38.000 0.030 0.000 1.404 127 I HN 0.388 nan 8.210 nan 0.000 0.522 128 P HA -0.003 nan 4.420 nan 0.000 0.263 128 P C -0.866 176.555 177.300 0.202 0.000 1.175 128 P CA 0.311 63.485 63.100 0.123 0.000 0.761 128 P CB 0.375 32.193 31.700 0.197 0.000 0.794 129 T N 3.476 118.135 114.554 0.175 0.000 3.011 129 T HA 0.516 4.866 4.350 0.000 0.000 0.303 129 T C -0.980 173.678 174.700 -0.071 0.000 0.997 129 T CA -0.157 62.029 62.100 0.145 0.000 1.007 129 T CB 0.297 69.259 68.868 0.156 0.000 1.017 129 T HN 0.013 nan 8.240 nan 0.000 0.443 130 F N 2.072 122.060 119.950 0.063 0.000 2.520 130 F HA 0.574 5.101 4.527 -0.000 0.000 0.322 130 F C 0.404 176.217 175.800 0.022 0.000 1.103 130 F CA -0.957 57.068 58.000 0.042 0.000 0.926 130 F CB 1.950 40.974 39.000 0.039 0.000 1.154 130 F HN 0.190 nan 8.300 nan 0.000 0.453 131 K N 1.928 122.406 120.400 0.129 0.000 2.235 131 K HA 0.375 4.696 4.320 0.000 0.000 0.266 131 K C -0.647 176.013 176.600 0.101 0.000 0.980 131 K CA -0.475 55.858 56.287 0.077 0.000 0.849 131 K CB 1.332 33.839 32.500 0.010 0.000 1.098 131 K HN 0.640 nan 8.250 nan 0.000 0.445 132 T N 4.677 119.279 114.554 0.081 0.000 2.867 132 T HA -0.015 4.335 4.350 0.000 0.000 0.297 132 T C 1.108 175.837 174.700 0.048 0.000 0.989 132 T CA -0.041 62.098 62.100 0.066 0.000 1.159 132 T CB 0.567 69.462 68.868 0.045 0.000 0.928 132 T HN 0.481 nan 8.240 nan 0.000 0.538 133 L N 3.866 125.119 121.223 0.050 0.000 2.269 133 L HA 0.264 4.604 4.340 0.000 0.000 0.200 133 L C 1.247 178.132 176.870 0.026 0.000 1.069 133 L CA 1.081 55.942 54.840 0.036 0.000 0.804 133 L CB 0.212 42.297 42.059 0.043 0.000 0.987 133 L HN 0.840 nan 8.230 nan 0.000 0.468 134 T N -4.295 110.275 114.554 0.026 0.000 2.916 134 T HA 0.346 4.696 4.350 0.000 0.000 0.298 134 T C 0.337 175.047 174.700 0.017 0.000 1.031 134 T CA -0.641 61.470 62.100 0.018 0.000 0.993 134 T CB 1.511 70.388 68.868 0.016 0.000 1.045 134 T HN 0.199 nan 8.240 nan 0.000 0.454 135 E N 1.054 121.261 120.200 0.013 0.000 2.122 135 E HA -0.068 4.282 4.350 0.000 0.000 0.190 135 E C 1.852 178.456 176.600 0.008 0.000 0.977 135 E CA 0.398 56.804 56.400 0.010 0.000 0.820 135 E CB -0.003 29.702 29.700 0.008 0.000 0.770 135 E HN 0.622 nan 8.360 nan 0.000 0.462 136 K N 1.148 121.552 120.400 0.007 0.000 2.028 136 K HA -0.111 4.209 4.320 0.000 0.000 0.228 136 K C -1.502 175.101 176.600 0.005 0.000 0.974 136 K CA 0.954 57.245 56.287 0.005 0.000 1.078 136 K CB -2.541 29.962 32.500 0.005 0.000 0.722 136 K HN 0.269 nan 8.250 nan 0.000 0.503 137 P HA 0.230 nan 4.420 nan 0.000 0.276 137 P C -0.681 176.624 177.300 0.008 0.000 1.264 137 P CA -0.375 62.729 63.100 0.006 0.000 0.769 137 P CB 0.192 31.895 31.700 0.007 0.000 0.840 138 L N 4.910 126.136 121.223 0.006 0.000 2.597 138 L HA 0.108 4.448 4.340 0.000 0.000 0.271 138 L C 0.050 176.926 176.870 0.010 0.000 1.157 138 L CA 0.987 55.831 54.840 0.007 0.000 0.928 138 L CB -0.455 41.605 42.059 0.002 0.000 1.216 138 L HN 0.209 nan 8.230 nan 0.000 0.481 139 K N 6.967 127.380 120.400 0.021 0.000 2.397 139 K HA 0.524 4.844 4.320 0.000 0.000 0.253 139 K C -0.960 175.673 176.600 0.056 0.000 0.932 139 K CA -0.498 55.809 56.287 0.033 0.000 0.795 139 K CB 2.180 34.701 32.500 0.035 0.000 1.159 139 K HN 0.628 nan 8.250 nan 0.000 0.424 140 M N 1.602 121.251 119.600 0.083 0.000 2.602 140 M HA 0.484 4.964 4.480 0.000 0.000 0.312 140 M C -0.148 176.325 176.300 0.289 0.000 1.181 140 M CA -0.866 54.534 55.300 0.166 0.000 0.910 140 M CB 2.540 35.236 32.600 0.160 0.000 1.723 140 M HN 0.198 nan 8.290 nan 0.000 0.459 141 R N 0.865 121.542 120.500 0.295 0.000 2.480 141 R HA 0.387 4.727 4.340 0.000 0.000 0.306 141 R C -1.232 175.043 176.300 -0.042 0.000 0.958 141 R CA -0.441 55.768 56.100 0.181 0.000 0.861 141 R CB 1.851 32.188 30.300 0.061 0.000 1.171 141 R HN 0.969 nan 8.270 nan 0.000 0.445 142 C N 4.219 123.303 119.300 -0.359 0.000 2.633 142 C HA 0.074 4.534 4.460 0.000 0.000 0.415 142 C C 1.438 176.194 174.990 -0.389 0.000 1.393 142 C CA 0.089 58.553 59.018 -0.923 0.000 1.700 142 C CB -0.354 26.981 27.740 -0.675 0.000 2.541 142 C HN 0.856 nan 8.230 nan 0.000 0.603 143 E N 2.705 122.682 120.200 -0.371 0.000 2.418 143 E HA -0.092 4.258 4.350 0.000 0.000 0.197 143 E C 0.483 176.829 176.600 -0.423 0.000 1.026 143 E CA 1.252 57.445 56.400 -0.345 0.000 0.862 143 E CB 0.161 29.619 29.700 -0.405 0.000 0.799 143 E HN 0.941 nan 8.360 nan 0.000 0.518 144 Y N -0.815 119.386 120.300 -0.165 0.000 2.353 144 Y HA -0.050 4.500 4.550 0.000 0.000 0.294 144 Y C 2.456 178.311 175.900 -0.074 0.000 1.135 144 Y CA 0.732 58.772 58.100 -0.100 0.000 1.176 144 Y CB 0.168 38.574 38.460 -0.089 0.000 1.124 144 Y HN 0.223 nan 8.280 nan 0.000 0.537 145 C N -1.953 117.388 119.300 0.068 0.000 3.392 145 C HA 0.385 4.845 4.460 0.000 0.000 0.301 145 C C 0.448 175.446 174.990 0.014 0.000 1.354 145 C CA -0.332 58.714 59.018 0.047 0.000 1.732 145 C CB 0.355 28.136 27.740 0.068 0.000 2.269 145 C HN 0.513 nan 8.230 nan 0.000 0.673 146 E N 0.204 120.389 120.200 -0.025 0.000 3.927 146 E HA -0.159 4.191 4.350 0.000 0.000 0.330 146 E C 0.054 176.670 176.600 0.026 0.000 0.751 146 E CA 1.467 57.858 56.400 -0.015 0.000 1.254 146 E CB -2.708 26.989 29.700 -0.004 0.000 1.643 146 E HN 0.737 nan 8.360 nan 0.000 0.430 147 T N 1.707 116.290 114.554 0.050 0.000 2.928 147 T HA 0.319 4.669 4.350 0.000 0.000 0.305 147 T C 1.124 175.933 174.700 0.182 0.000 1.035 147 T CA 0.194 62.362 62.100 0.113 0.000 1.145 147 T CB 0.696 69.654 68.868 0.150 0.000 0.963 147 T HN 0.093 nan 8.240 nan 0.000 0.545 148 I N 4.300 124.963 120.570 0.155 0.000 2.392 148 I HA 0.486 4.656 4.170 0.000 0.000 0.295 148 I C 0.290 176.492 176.117 0.142 0.000 0.985 148 I CA -0.892 60.503 61.300 0.158 0.000 1.221 148 I CB 1.181 39.236 38.000 0.092 0.000 1.366 148 I HN 0.566 nan 8.210 nan 0.000 0.467 149 I N 2.198 122.843 120.570 0.124 0.000 2.569 149 I HA 0.609 4.779 4.170 0.000 0.000 0.296 149 I C -1.097 175.016 176.117 -0.007 0.000 1.028 149 I CA -0.796 60.512 61.300 0.013 0.000 1.082 149 I CB 1.976 39.901 38.000 -0.124 0.000 1.264 149 I HN 0.433 nan 8.210 nan 0.000 0.429 150 D N 2.718 123.108 120.400 -0.016 0.000 2.487 150 D HA 0.191 4.831 4.640 0.000 0.000 0.262 150 D C 0.712 176.994 176.300 -0.030 0.000 1.130 150 D CA -0.535 53.457 54.000 -0.013 0.000 1.038 150 D CB 1.002 41.800 40.800 -0.002 0.000 1.142 150 D HN 0.729 nan 8.370 nan 0.000 0.575 151 E N -0.337 119.851 120.200 -0.020 0.000 2.118 151 E HA -0.240 4.110 4.350 0.000 0.000 0.195 151 E C 1.257 177.841 176.600 -0.026 0.000 0.992 151 E CA 1.487 57.873 56.400 -0.023 0.000 0.804 151 E CB -0.176 29.517 29.700 -0.013 0.000 0.741 151 E HN 0.398 nan 8.360 nan 0.000 0.458 152 N N 0.617 119.305 118.700 -0.020 0.000 2.043 152 N HA -0.176 4.564 4.740 0.000 0.000 0.193 152 N C 1.673 177.167 175.510 -0.028 0.000 1.037 152 N CA 1.313 54.352 53.050 -0.018 0.000 0.851 152 N CB -0.443 38.038 38.487 -0.011 0.000 1.027 152 N HN 0.228 nan 8.380 nan 0.000 0.422 153 E N 0.872 121.050 120.200 -0.036 0.000 2.110 153 E HA -0.068 4.282 4.350 0.000 0.000 0.193 153 E C 2.133 178.689 176.600 -0.073 0.000 0.988 153 E CA 0.376 56.746 56.400 -0.050 0.000 0.804 153 E CB -0.083 29.585 29.700 -0.054 0.000 0.745 153 E HN 0.370 nan 8.360 nan 0.000 0.458 154 I N 0.353 120.872 120.570 -0.085 0.000 2.142 154 I HA -0.310 3.860 4.170 0.000 0.000 0.240 154 I C 2.687 178.768 176.117 -0.061 0.000 1.078 154 I CA 1.045 62.286 61.300 -0.098 0.000 1.343 154 I CB -0.272 37.672 38.000 -0.093 0.000 1.046 154 I HN 0.128 nan 8.210 nan 0.000 0.405 155 M N 0.299 119.875 119.600 -0.040 0.000 2.175 155 M HA -0.140 4.340 4.480 0.000 0.000 0.264 155 M C 2.530 178.819 176.300 -0.018 0.000 1.063 155 M CA 1.834 57.121 55.300 -0.023 0.000 1.119 155 M CB -0.598 31.994 32.600 -0.014 0.000 1.377 155 M HN 0.335 nan 8.290 nan 0.000 0.415 156 S N -0.217 115.470 115.700 -0.022 0.000 2.447 156 S HA -0.120 4.350 4.470 0.000 0.000 0.233 156 S C 1.709 176.296 174.600 -0.021 0.000 1.006 156 S CA 0.738 58.927 58.200 -0.017 0.000 0.957 156 S CB -0.411 62.780 63.200 -0.016 0.000 0.773 156 S HN 0.529 nan 8.310 nan 0.000 0.507 157 Q N 0.438 120.218 119.800 -0.033 0.000 2.137 157 Q HA 0.153 4.493 4.340 0.000 0.000 0.198 157 Q C 1.982 177.969 176.000 -0.021 0.000 0.960 157 Q CA 1.261 57.044 55.803 -0.034 0.000 0.847 157 Q CB -0.166 28.537 28.738 -0.059 0.000 0.915 157 Q HN 0.626 nan 8.270 nan 0.000 0.448 158 I N -0.354 120.206 120.570 -0.017 0.000 2.628 158 I HA -0.155 4.015 4.170 0.000 0.000 0.255 158 I C 1.906 178.030 176.117 0.011 0.000 1.119 158 I CA 0.499 61.797 61.300 -0.002 0.000 1.448 158 I CB 0.078 38.076 38.000 -0.002 0.000 1.133 158 I HN 0.099 nan 8.210 nan 0.000 0.438 159 L N 0.282 121.511 121.223 0.010 0.000 2.131 159 L HA 0.204 4.544 4.340 0.000 0.000 0.206 159 L C 1.083 177.962 176.870 0.015 0.000 1.087 159 L CA 0.729 55.581 54.840 0.021 0.000 0.767 159 L CB -0.597 41.473 42.059 0.018 0.000 0.917 159 L HN 0.459 nan 8.230 nan 0.000 0.441 160 G N 0.000 108.803 108.800 0.004 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925