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 1js9_1_B DATA FIRST_RESID 25 DATA SEQUENCE ARVQPVIVEP LAAGQGKAIK AIAGYSISKW EASSDAITAK ATNAMSITLP DATA SEQUENCE HELSSEKNKE LKVGRVLLWL GLLPSVAGRI KACVAEKQAQ AEAAFQVALA DATA SEQUENCE VADSSKEVVA AMYTDAFRGA TLGDLLNLQI YLYASEAVPA KAVVVHLEVE DATA SEQUENCE HVRPTFDDFF TPVYR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.583 177.584 -0.002 0.000 1.274 25 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 25 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 26 R N 1.290 121.788 120.500 -0.002 0.000 2.638 26 R HA 0.282 4.622 4.340 0.000 0.000 0.268 26 R C 0.263 176.562 176.300 -0.002 0.000 1.006 26 R CA 0.398 56.497 56.100 -0.002 0.000 1.088 26 R CB 0.465 30.764 30.300 -0.002 0.000 0.950 26 R HN 0.790 nan 8.270 nan 0.000 0.419 27 V N 2.942 122.855 119.914 -0.002 0.000 2.999 27 V HA -0.016 4.104 4.120 0.000 0.000 0.307 27 V C -0.228 175.865 176.094 -0.002 0.000 1.084 27 V CA 0.190 62.488 62.300 -0.002 0.000 1.155 27 V CB 1.319 33.140 31.823 -0.002 0.000 0.975 27 V HN 0.864 nan 8.190 nan 0.000 0.490 28 Q N 6.703 126.501 119.800 -0.003 0.000 2.398 28 Q HA 0.458 4.798 4.340 0.000 0.000 0.251 28 Q C -2.490 173.509 176.000 -0.003 0.000 0.999 28 Q CA -1.904 53.897 55.803 -0.003 0.000 0.874 28 Q CB 1.247 29.984 28.738 -0.003 0.000 1.215 28 Q HN 0.562 nan 8.270 nan 0.000 0.470 29 P HA 0.079 nan 4.420 nan 0.000 0.273 29 P C -0.980 176.318 177.300 -0.003 0.000 1.319 29 P CA -0.034 63.064 63.100 -0.003 0.000 0.885 29 P CB 0.678 32.377 31.700 -0.002 0.000 1.015 30 V N 4.461 124.373 119.914 -0.003 0.000 3.284 30 V HA 0.686 4.806 4.120 0.000 0.000 0.309 30 V C -0.688 175.404 176.094 -0.003 0.000 1.190 30 V CA -0.978 61.319 62.300 -0.003 0.000 1.038 30 V CB 2.120 33.941 31.823 -0.004 0.000 1.198 30 V HN 0.308 nan 8.190 nan 0.000 0.465 31 I N 1.999 122.566 120.570 -0.004 0.000 2.622 31 I HA 0.395 4.565 4.170 0.000 0.000 0.283 31 I C -0.750 175.364 176.117 -0.004 0.000 1.202 31 I CA -0.179 61.119 61.300 -0.004 0.000 1.075 31 I CB 1.431 39.429 38.000 -0.004 0.000 1.274 31 I HN 0.286 nan 8.210 nan 0.000 0.450 32 V N 7.063 126.975 119.914 -0.005 0.000 2.458 32 V HA 0.160 4.280 4.120 0.000 0.000 0.287 32 V C 0.853 176.944 176.094 -0.006 0.000 1.009 32 V CA -0.054 62.243 62.300 -0.005 0.000 1.091 32 V CB -0.087 31.733 31.823 -0.005 0.000 0.960 32 V HN 0.604 nan 8.190 nan 0.000 0.476 33 E N 6.479 126.675 120.200 -0.006 0.000 2.313 33 E HA 0.329 4.679 4.350 0.000 0.000 0.272 33 E C -2.104 174.491 176.600 -0.007 0.000 1.038 33 E CA -1.644 54.752 56.400 -0.007 0.000 0.863 33 E CB 1.512 31.208 29.700 -0.007 0.000 1.060 33 E HN 0.537 nan 8.360 nan 0.000 0.402 34 P HA 0.147 nan 4.420 nan 0.000 0.276 34 P C -0.993 176.301 177.300 -0.010 0.000 1.235 34 P CA -0.359 62.736 63.100 -0.008 0.000 0.772 34 P CB 0.333 32.028 31.700 -0.007 0.000 0.871 35 L N 2.096 123.312 121.223 -0.012 0.000 2.272 35 L HA 0.719 5.060 4.340 0.000 0.000 0.289 35 L C 0.435 177.296 176.870 -0.016 0.000 1.032 35 L CA -1.036 53.795 54.840 -0.015 0.000 0.810 35 L CB 0.553 42.602 42.059 -0.016 0.000 1.205 35 L HN 0.367 nan 8.230 nan 0.000 0.422 36 A N 2.546 125.355 122.820 -0.018 0.000 2.288 36 A HA 0.840 5.160 4.320 0.000 0.000 0.320 36 A C 0.590 178.159 177.584 -0.026 0.000 1.217 36 A CA -0.408 51.617 52.037 -0.019 0.000 0.840 36 A CB 0.696 19.686 19.000 -0.016 0.000 1.179 36 A HN 1.153 nan 8.150 nan 0.000 0.504 37 A N 1.618 124.422 122.820 -0.027 0.000 2.573 37 A HA 0.336 4.656 4.320 0.000 0.000 0.264 37 A C 1.774 179.329 177.584 -0.048 0.000 0.934 37 A CA 1.550 53.565 52.037 -0.037 0.000 0.956 37 A CB -0.776 18.205 19.000 -0.032 0.000 0.798 37 A HN 2.886 nan 8.150 nan 0.000 0.439 38 G N 1.233 109.993 108.800 -0.067 0.000 2.168 38 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 38 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 38 G C 0.311 175.172 174.900 -0.065 0.000 0.977 38 G CA 0.871 45.922 45.100 -0.082 0.000 0.659 38 G HN 1.166 nan 8.290 nan 0.000 0.533 39 Q N -0.104 119.666 119.800 -0.051 0.000 2.306 39 Q HA 0.473 4.813 4.340 0.000 0.000 0.241 39 Q C 1.596 177.571 176.000 -0.040 0.000 0.948 39 Q CA 0.427 56.207 55.803 -0.039 0.000 0.886 39 Q CB 0.688 29.408 28.738 -0.030 0.000 1.227 39 Q HN 1.229 nan 8.270 nan 0.000 0.457 40 G N 2.340 111.120 108.800 -0.033 0.000 2.582 40 G HA2 -0.390 3.570 3.960 0.000 0.000 0.369 40 G HA3 -0.390 3.570 3.960 0.000 0.000 0.369 40 G C -0.109 174.769 174.900 -0.037 0.000 1.370 40 G CA 0.510 45.592 45.100 -0.030 0.000 0.955 40 G HN 0.810 nan 8.290 nan 0.000 0.525 41 K N -1.825 118.556 120.400 -0.031 0.000 3.129 41 K HA -0.131 4.190 4.320 0.000 0.000 0.273 41 K C 0.807 177.386 176.600 -0.034 0.000 1.123 41 K CA 1.231 57.497 56.287 -0.034 0.000 0.800 41 K CB -1.766 30.705 32.500 -0.048 0.000 1.238 41 K HN 1.947 nan 8.250 nan 0.000 0.492 42 A N 1.303 124.107 122.820 -0.026 0.000 2.520 42 A HA 0.287 4.607 4.320 0.000 0.000 0.245 42 A C 0.842 178.419 177.584 -0.012 0.000 1.072 42 A CA 0.124 52.148 52.037 -0.021 0.000 0.761 42 A CB -0.030 18.962 19.000 -0.014 0.000 1.004 42 A HN 0.336 nan 8.150 nan 0.000 0.499 43 I N 2.740 123.306 120.570 -0.007 0.000 2.503 43 I HA 0.188 4.358 4.170 0.000 0.000 0.277 43 I C -0.080 176.048 176.117 0.018 0.000 1.078 43 I CA -0.717 60.587 61.300 0.007 0.000 1.184 43 I CB 0.195 38.203 38.000 0.013 0.000 1.353 43 I HN 0.654 nan 8.210 nan 0.000 0.490 44 K N 3.489 123.897 120.400 0.014 0.000 2.527 44 K HA 0.390 4.710 4.320 0.000 0.000 0.278 44 K C 0.270 176.888 176.600 0.029 0.000 0.981 44 K CA -0.088 56.210 56.287 0.018 0.000 1.009 44 K CB 0.757 33.264 32.500 0.013 0.000 0.895 44 K HN 0.622 nan 8.250 nan 0.000 0.493 45 A N 2.688 125.529 122.820 0.035 0.000 2.269 45 A HA 0.456 4.776 4.320 0.000 0.000 0.319 45 A C -0.212 177.400 177.584 0.047 0.000 1.110 45 A CA -0.897 51.171 52.037 0.051 0.000 0.847 45 A CB 0.542 19.575 19.000 0.056 0.000 1.161 45 A HN 0.774 nan 8.150 nan 0.000 0.497 46 I N 0.439 121.047 120.570 0.064 0.000 3.021 46 I HA 0.547 4.717 4.170 0.000 0.000 0.303 46 I C 0.741 176.906 176.117 0.081 0.000 1.044 46 I CA -0.109 61.222 61.300 0.050 0.000 1.266 46 I CB 1.157 39.157 38.000 -0.000 0.000 1.447 46 I HN 0.784 nan 8.210 nan 0.000 0.593 47 A N 4.262 127.120 122.820 0.064 0.000 2.450 47 A HA 0.500 4.820 4.320 0.000 0.000 0.255 47 A C 1.261 178.912 177.584 0.111 0.000 1.096 47 A CA 0.283 52.360 52.037 0.067 0.000 0.778 47 A CB -0.715 18.310 19.000 0.043 0.000 1.031 47 A HN 1.891 nan 8.150 nan 0.000 0.494 48 G N 0.782 109.627 108.800 0.075 0.000 2.435 48 G HA2 -0.320 3.640 3.960 0.000 0.000 0.245 48 G HA3 -0.320 3.640 3.960 0.000 0.000 0.245 48 G C 0.258 175.184 174.900 0.043 0.000 1.073 48 G CA 0.927 46.064 45.100 0.062 0.000 0.638 48 G HN 0.894 nan 8.290 nan 0.000 0.521 49 Y N 2.606 122.883 120.300 -0.038 0.000 2.585 49 Y HA 0.539 5.089 4.550 0.000 0.000 0.354 49 Y C 0.975 176.808 175.900 -0.113 0.000 1.024 49 Y CA 0.177 58.239 58.100 -0.063 0.000 1.321 49 Y CB 0.893 39.343 38.460 -0.017 0.000 1.151 49 Y HN 0.288 nan 8.280 nan 0.000 0.525 50 S N 5.927 121.477 115.700 -0.250 0.000 2.585 50 S HA 0.507 4.977 4.470 0.000 0.000 0.277 50 S C -0.500 173.895 174.600 -0.342 0.000 1.241 50 S CA -0.867 57.189 58.200 -0.241 0.000 1.041 50 S CB 0.401 63.446 63.200 -0.258 0.000 0.987 50 S HN 0.661 nan 8.310 nan 0.000 0.512 51 I N 2.919 123.425 120.570 -0.106 0.000 2.412 51 I HA 0.644 4.814 4.170 0.000 0.000 0.296 51 I C -0.705 175.474 176.117 0.104 0.000 0.987 51 I CA -0.185 61.131 61.300 0.026 0.000 1.180 51 I CB 1.610 39.674 38.000 0.107 0.000 1.340 51 I HN 0.598 nan 8.210 nan 0.000 0.455 52 S N 5.416 121.280 115.700 0.273 0.000 2.541 52 S HA 0.715 5.185 4.470 0.000 0.000 0.280 52 S C -1.143 173.685 174.600 0.379 0.000 1.112 52 S CA -0.715 57.666 58.200 0.301 0.000 0.925 52 S CB 1.947 65.352 63.200 0.343 0.000 1.067 52 S HN 0.744 nan 8.310 nan 0.000 0.479 53 K N 1.056 121.689 120.400 0.389 0.000 2.318 53 K HA 0.873 5.193 4.320 0.000 0.000 0.265 53 K C -0.864 176.136 176.600 0.667 0.000 1.055 53 K CA -0.924 55.669 56.287 0.510 0.000 0.896 53 K CB 0.947 33.626 32.500 0.297 0.000 1.479 53 K HN 0.734 nan 8.250 nan 0.000 0.449 54 W N -1.469 119.851 121.300 0.033 0.000 2.649 54 W HA 0.466 5.126 4.660 0.000 0.000 0.422 54 W C -1.878 174.572 176.519 -0.114 0.000 0.930 54 W CA -0.651 56.689 57.345 -0.009 0.000 1.490 54 W CB 0.409 29.849 29.460 -0.034 0.000 1.320 54 W HN 0.790 nan 8.180 nan 0.000 0.659 55 E N 1.785 121.771 120.200 -0.357 0.000 2.396 55 E HA 0.544 4.894 4.350 0.000 0.000 0.280 55 E C -1.935 174.456 176.600 -0.348 0.000 1.065 55 E CA -0.487 55.531 56.400 -0.636 0.000 0.831 55 E CB 1.351 30.540 29.700 -0.851 0.000 1.272 55 E HN 1.246 nan 8.360 nan 0.000 0.443 56 A N 1.285 123.868 122.820 -0.395 0.000 2.342 56 A HA 0.643 4.963 4.320 0.000 0.000 0.323 56 A C -0.491 176.962 177.584 -0.219 0.000 1.125 56 A CA -0.664 51.247 52.037 -0.211 0.000 0.785 56 A CB 1.194 20.079 19.000 -0.193 0.000 1.221 56 A HN 0.490 nan 8.150 nan 0.000 0.463 57 S N 1.452 117.069 115.700 -0.138 0.000 2.513 57 S HA 0.416 4.886 4.470 0.000 0.000 0.276 57 S C 0.769 175.313 174.600 -0.094 0.000 1.254 57 S CA -0.183 57.946 58.200 -0.117 0.000 1.053 57 S CB 1.190 64.345 63.200 -0.074 0.000 0.958 57 S HN 1.217 nan 8.310 nan 0.000 0.491 58 S N 2.101 117.749 115.700 -0.087 0.000 2.560 58 S HA 0.049 4.519 4.470 0.000 0.000 0.276 58 S C -0.568 174.003 174.600 -0.048 0.000 1.350 58 S CA -0.206 57.955 58.200 -0.065 0.000 1.024 58 S CB -0.135 63.036 63.200 -0.049 0.000 0.864 58 S HN 0.667 nan 8.310 nan 0.000 0.536 59 D N 1.129 121.506 120.400 -0.039 0.000 2.269 59 D HA 0.616 5.256 4.640 0.000 0.000 0.244 59 D C -0.317 175.969 176.300 -0.023 0.000 0.992 59 D CA -0.620 53.362 54.000 -0.030 0.000 0.894 59 D CB 1.246 42.029 40.800 -0.029 0.000 1.248 59 D HN 0.766 nan 8.370 nan 0.000 0.468 60 A N 0.863 123.671 122.820 -0.019 0.000 2.587 60 A HA 0.364 4.684 4.320 0.000 0.000 0.235 60 A C -0.014 177.561 177.584 -0.015 0.000 1.044 60 A CA 0.122 52.148 52.037 -0.018 0.000 0.754 60 A CB -0.732 18.259 19.000 -0.015 0.000 0.968 60 A HN 0.579 nan 8.150 nan 0.000 0.509 61 I N 0.218 120.776 120.570 -0.021 0.000 2.603 61 I HA 0.739 4.909 4.170 0.000 0.000 0.300 61 I C 0.425 176.525 176.117 -0.028 0.000 1.017 61 I CA -0.493 60.796 61.300 -0.019 0.000 1.098 61 I CB 1.613 39.597 38.000 -0.027 0.000 1.279 61 I HN 0.620 nan 8.210 nan 0.000 0.437 62 T N 2.344 116.887 114.554 -0.018 0.000 2.810 62 T HA 0.760 5.110 4.350 0.000 0.000 0.277 62 T C 0.319 174.993 174.700 -0.044 0.000 0.973 62 T CA -0.238 61.849 62.100 -0.020 0.000 0.949 62 T CB 0.772 69.640 68.868 -0.000 0.000 1.075 62 T HN 1.068 nan 8.240 nan 0.000 0.537 63 A N 1.451 124.248 122.820 -0.037 0.000 2.404 63 A HA 0.517 4.837 4.320 0.000 0.000 0.273 63 A C 0.927 178.493 177.584 -0.029 0.000 1.144 63 A CA -0.070 51.934 52.037 -0.056 0.000 0.806 63 A CB -0.776 18.205 19.000 -0.032 0.000 1.080 63 A HN 1.055 nan 8.150 nan 0.000 0.509 64 K N -0.385 119.964 120.400 -0.084 0.000 3.606 64 K HA -0.220 4.100 4.320 0.000 0.000 0.289 64 K C 0.614 177.354 176.600 0.234 0.000 1.221 64 K CA 1.579 57.932 56.287 0.110 0.000 1.028 64 K CB -2.111 30.491 32.500 0.170 0.000 1.299 64 K HN 1.331 nan 8.250 nan 0.000 0.454 65 A N 0.702 123.582 122.820 0.099 0.000 2.313 65 A HA 0.547 4.867 4.320 0.000 0.000 0.261 65 A C 0.352 178.036 177.584 0.167 0.000 1.090 65 A CA 0.712 52.825 52.037 0.128 0.000 0.807 65 A CB 0.582 19.627 19.000 0.074 0.000 1.055 65 A HN 0.427 nan 8.150 nan 0.000 0.492 66 T N 0.497 115.175 114.554 0.208 0.000 2.906 66 T HA 0.489 4.839 4.350 0.000 0.000 0.302 66 T C -0.249 174.602 174.700 0.251 0.000 1.002 66 T CA -0.842 61.430 62.100 0.287 0.000 0.988 66 T CB 0.146 69.296 68.868 0.469 0.000 0.972 66 T HN 0.582 nan 8.240 nan 0.000 0.447 67 N N 2.225 121.030 118.700 0.176 0.000 2.290 67 N HA 0.796 5.536 4.740 0.000 0.000 0.269 67 N C -0.408 175.158 175.510 0.092 0.000 1.295 67 N CA -0.082 53.032 53.050 0.106 0.000 0.932 67 N CB 0.624 39.137 38.487 0.043 0.000 1.128 67 N HN 1.139 nan 8.380 nan 0.000 0.532 68 A N -0.284 122.513 122.820 -0.039 0.000 2.560 68 A HA 0.482 4.802 4.320 0.000 0.000 0.300 68 A C -1.498 175.948 177.584 -0.231 0.000 1.062 68 A CA -0.780 51.103 52.037 -0.257 0.000 0.767 68 A CB 0.658 19.422 19.000 -0.394 0.000 1.288 68 A HN 0.467 nan 8.150 nan 0.000 0.396 69 M N 1.129 120.562 119.600 -0.279 0.000 2.393 69 M HA 0.619 5.099 4.480 0.000 0.000 0.316 69 M C 0.081 176.252 176.300 -0.215 0.000 1.087 69 M CA -0.540 54.644 55.300 -0.193 0.000 0.937 69 M CB 0.819 33.331 32.600 -0.148 0.000 1.668 69 M HN 0.554 nan 8.290 nan 0.000 0.438 70 S N 1.765 117.377 115.700 -0.147 0.000 2.580 70 S HA 0.338 4.808 4.470 0.000 0.000 0.261 70 S C 0.338 174.871 174.600 -0.112 0.000 1.366 70 S CA -0.486 57.639 58.200 -0.125 0.000 0.996 70 S CB 0.301 63.455 63.200 -0.075 0.000 0.902 70 S HN 0.558 nan 8.310 nan 0.000 0.566 71 I N 3.237 123.752 120.570 -0.092 0.000 2.664 71 I HA 0.007 4.177 4.170 0.000 0.000 0.284 71 I C 1.587 177.731 176.117 0.045 0.000 1.154 71 I CA 0.391 61.663 61.300 -0.047 0.000 1.402 71 I CB -0.505 37.474 38.000 -0.035 0.000 1.395 71 I HN 0.659 nan 8.210 nan 0.000 0.545 72 T N 4.595 119.209 114.554 0.101 0.000 3.722 72 T HA 0.099 4.449 4.350 0.000 0.000 0.247 72 T C 0.663 175.597 174.700 0.389 0.000 1.004 72 T CA -0.521 61.700 62.100 0.200 0.000 0.947 72 T CB -0.980 67.998 68.868 0.182 0.000 1.114 72 T HN 0.478 nan 8.240 nan 0.000 0.633 73 L N 2.462 123.840 121.223 0.258 0.000 2.640 73 L HA 0.113 4.453 4.340 0.000 0.000 0.300 73 L C -1.993 174.657 176.870 -0.366 0.000 1.259 73 L CA -0.831 54.001 54.840 -0.014 0.000 0.879 73 L CB 0.300 42.310 42.059 -0.081 0.000 1.125 73 L HN 0.128 nan 8.230 nan 0.000 0.507 74 P HA 0.124 nan 4.420 nan 0.000 0.288 74 P C -0.445 176.629 177.300 -0.375 0.000 1.267 74 P CA -0.251 62.436 63.100 -0.689 0.000 0.815 74 P CB 1.005 32.093 31.700 -1.020 0.000 0.989 75 H N 2.374 121.265 119.070 -0.298 0.000 2.422 75 H HA -0.199 4.357 4.556 0.000 0.000 0.298 75 H C 1.090 176.283 175.328 -0.225 0.000 1.098 75 H CA 2.198 58.114 56.048 -0.220 0.000 1.315 75 H CB -0.165 29.497 29.762 -0.167 0.000 1.382 75 H HN 0.336 nan 8.280 nan 0.000 0.523 76 E N 0.552 120.479 120.200 -0.455 0.000 2.208 76 E HA -0.173 4.178 4.350 0.000 0.000 0.202 76 E C 0.632 176.963 176.600 -0.448 0.000 1.014 76 E CA 1.756 57.876 56.400 -0.468 0.000 0.819 76 E CB -0.159 29.389 29.700 -0.252 0.000 0.735 76 E HN 0.759 nan 8.360 nan 0.000 0.469 77 L N -3.080 117.906 121.223 -0.395 0.000 2.839 77 L HA 0.525 4.865 4.340 0.000 0.000 0.259 77 L C 0.554 177.251 176.870 -0.288 0.000 1.369 77 L CA -0.157 54.494 54.840 -0.315 0.000 0.845 77 L CB 1.384 43.268 42.059 -0.291 0.000 1.181 77 L HN -0.231 nan 8.230 nan 0.000 0.529 78 S N -1.264 114.255 115.700 -0.302 0.000 2.497 78 S HA 0.105 4.575 4.470 0.000 0.000 0.218 78 S C 0.987 175.485 174.600 -0.170 0.000 1.023 78 S CA 0.044 58.117 58.200 -0.211 0.000 0.913 78 S CB 0.278 63.373 63.200 -0.174 0.000 0.800 78 S HN 0.609 nan 8.310 nan 0.000 0.505 79 S N 2.122 117.702 115.700 -0.200 0.000 2.563 79 S HA -0.027 4.443 4.470 0.000 0.000 0.294 79 S C 1.279 175.817 174.600 -0.103 0.000 1.279 79 S CA -0.150 57.962 58.200 -0.146 0.000 1.069 79 S CB 0.315 63.416 63.200 -0.165 0.000 0.828 79 S HN 0.264 nan 8.310 nan 0.000 0.497 80 E N 3.941 124.098 120.200 -0.072 0.000 2.219 80 E HA -0.200 4.150 4.350 0.000 0.000 0.198 80 E C 1.837 178.410 176.600 -0.044 0.000 0.998 80 E CA 1.199 57.568 56.400 -0.052 0.000 0.818 80 E CB -0.172 29.508 29.700 -0.034 0.000 0.741 80 E HN 0.816 nan 8.360 nan 0.000 0.477 81 K N 1.032 121.407 120.400 -0.042 0.000 1.987 81 K HA -0.169 4.151 4.320 0.000 0.000 0.216 81 K C 1.571 178.150 176.600 -0.035 0.000 1.051 81 K CA 1.987 58.260 56.287 -0.023 0.000 0.942 81 K CB -0.090 32.406 32.500 -0.007 0.000 0.722 81 K HN 0.139 nan 8.250 nan 0.000 0.444 82 N N 0.273 118.936 118.700 -0.061 0.000 2.415 82 N HA -0.103 4.637 4.740 0.000 0.000 0.176 82 N C 1.575 177.029 175.510 -0.092 0.000 1.042 82 N CA 0.444 53.451 53.050 -0.071 0.000 0.902 82 N CB -0.032 38.401 38.487 -0.090 0.000 0.986 82 N HN 0.234 nan 8.380 nan 0.000 0.447 83 K N 1.193 121.533 120.400 -0.101 0.000 2.209 83 K HA -0.105 4.215 4.320 0.000 0.000 0.204 83 K C 0.463 177.021 176.600 -0.070 0.000 1.048 83 K CA 0.841 57.067 56.287 -0.102 0.000 0.940 83 K CB 0.103 32.546 32.500 -0.095 0.000 0.729 83 K HN -0.014 nan 8.250 nan 0.000 0.451 84 E N 1.170 121.340 120.200 -0.050 0.000 2.368 84 E HA 0.151 4.501 4.350 0.000 0.000 0.283 84 E C -0.724 175.864 176.600 -0.021 0.000 1.476 84 E CA -0.107 56.276 56.400 -0.028 0.000 1.786 84 E CB -0.134 29.556 29.700 -0.017 0.000 1.518 84 E HN 0.156 nan 8.360 nan 0.000 0.456 85 L N 0.740 121.944 121.223 -0.032 0.000 2.391 85 L HA 0.585 4.925 4.340 0.000 0.000 0.266 85 L C -0.187 176.687 176.870 0.006 0.000 1.035 85 L CA -1.263 53.565 54.840 -0.020 0.000 0.877 85 L CB 1.026 43.061 42.059 -0.041 0.000 1.504 85 L HN 0.060 nan 8.230 nan 0.000 0.503 86 K N -0.489 119.929 120.400 0.030 0.000 2.395 86 K HA 0.731 5.051 4.320 0.000 0.000 0.245 86 K C -0.650 176.048 176.600 0.163 0.000 1.017 86 K CA -0.718 55.632 56.287 0.104 0.000 0.852 86 K CB 1.206 33.801 32.500 0.160 0.000 1.311 86 K HN 0.351 nan 8.250 nan 0.000 0.452 87 V N -4.090 115.989 119.914 0.275 0.000 3.426 87 V HA 0.951 5.071 4.120 0.000 0.000 0.305 87 V C 0.130 176.528 176.094 0.507 0.000 1.350 87 V CA 0.138 62.675 62.300 0.395 0.000 1.013 87 V CB 1.006 32.977 31.823 0.248 0.000 1.191 87 V HN 0.951 nan 8.190 nan 0.000 0.479 88 G N -0.150 108.885 108.800 0.393 0.000 3.403 88 G HA2 0.331 4.291 3.960 0.000 0.000 0.156 88 G HA3 0.331 4.291 3.960 0.000 0.000 0.156 88 G C -0.693 174.342 174.900 0.225 0.000 1.210 88 G CA -0.782 44.448 45.100 0.216 0.000 1.452 88 G HN 0.761 nan 8.290 nan 0.000 0.720 89 R N -0.005 120.604 120.500 0.181 0.000 2.543 89 R HA 0.522 4.862 4.340 0.000 0.000 0.277 89 R C -0.600 175.847 176.300 0.245 0.000 1.074 89 R CA 0.157 56.373 56.100 0.193 0.000 1.076 89 R CB 1.442 31.824 30.300 0.136 0.000 0.993 89 R HN 0.594 nan 8.270 nan 0.000 0.459 90 V N 1.191 121.276 119.914 0.285 0.000 2.610 90 V HA 0.369 4.489 4.120 0.000 0.000 0.298 90 V C -0.963 175.320 176.094 0.316 0.000 1.067 90 V CA -1.157 61.298 62.300 0.258 0.000 0.894 90 V CB 1.214 33.154 31.823 0.194 0.000 1.015 90 V HN 0.483 nan 8.190 nan 0.000 0.432 91 L N 4.488 125.863 121.223 0.254 0.000 2.454 91 L HA 0.831 5.171 4.340 0.000 0.000 0.256 91 L C -0.536 176.490 176.870 0.260 0.000 1.136 91 L CA -0.604 54.413 54.840 0.295 0.000 0.804 91 L CB 1.511 43.744 42.059 0.290 0.000 1.181 91 L HN 0.861 nan 8.230 nan 0.000 0.469 92 L N 3.845 125.257 121.223 0.316 0.000 2.849 92 L HA 0.300 4.640 4.340 0.000 0.000 0.256 92 L C -2.031 175.000 176.870 0.268 0.000 0.951 92 L CA -0.314 54.634 54.840 0.180 0.000 1.003 92 L CB 1.041 43.223 42.059 0.205 0.000 1.408 92 L HN 0.914 nan 8.230 nan 0.000 0.463 93 W N 4.853 126.215 121.300 0.105 0.000 3.055 93 W HA 0.805 5.465 4.660 0.000 0.000 0.340 93 W C -2.103 174.503 176.519 0.144 0.000 1.180 93 W CA -0.998 56.401 57.345 0.090 0.000 1.077 93 W CB 1.357 30.834 29.460 0.029 0.000 1.479 93 W HN 0.276 nan 8.180 nan 0.000 0.593 94 L N 0.822 122.241 121.223 0.326 0.000 2.465 94 L HA 0.835 5.175 4.340 0.000 0.000 0.257 94 L C -0.087 176.964 176.870 0.302 0.000 0.988 94 L CA -1.206 53.735 54.840 0.169 0.000 0.827 94 L CB 1.121 43.235 42.059 0.092 0.000 1.397 94 L HN 0.677 nan 8.230 nan 0.000 0.410 95 G N 1.341 110.281 108.800 0.234 0.000 2.417 95 G HA2 0.765 4.725 3.960 0.000 0.000 0.320 95 G HA3 0.765 4.725 3.960 0.000 0.000 0.320 95 G C -1.088 173.892 174.900 0.134 0.000 1.204 95 G CA -0.544 44.698 45.100 0.238 0.000 0.923 95 G HN 0.607 nan 8.290 nan 0.000 0.466 96 L N 0.906 122.193 121.223 0.107 0.000 2.388 96 L HA 0.632 4.972 4.340 0.000 0.000 0.264 96 L C -0.211 176.692 176.870 0.055 0.000 0.998 96 L CA -1.228 53.651 54.840 0.065 0.000 0.817 96 L CB 1.723 43.813 42.059 0.053 0.000 1.338 96 L HN 0.260 nan 8.230 nan 0.000 0.414 97 L N 3.183 124.429 121.223 0.038 0.000 2.499 97 L HA 0.138 4.478 4.340 0.000 0.000 0.281 97 L C -1.009 175.878 176.870 0.028 0.000 1.234 97 L CA -0.465 54.394 54.840 0.032 0.000 0.839 97 L CB 0.281 42.353 42.059 0.021 0.000 1.104 97 L HN 0.566 nan 8.230 nan 0.000 0.500 98 P HA -0.153 nan 4.420 nan 0.000 0.217 98 P C 0.553 177.862 177.300 0.016 0.000 1.148 98 P CA 1.144 64.256 63.100 0.021 0.000 0.828 98 P CB 0.011 31.723 31.700 0.019 0.000 0.783 99 S N 0.272 115.980 115.700 0.013 0.000 2.967 99 S HA 0.102 4.572 4.470 0.000 0.000 0.254 99 S C 0.752 175.355 174.600 0.004 0.000 1.089 99 S CA -0.452 57.752 58.200 0.007 0.000 1.183 99 S CB -1.363 61.840 63.200 0.005 0.000 0.848 99 S HN 0.024 nan 8.310 nan 0.000 0.477 100 V N 2.741 122.660 119.914 0.008 0.000 2.539 100 V HA 0.246 4.366 4.120 0.000 0.000 0.300 100 V C 0.593 176.684 176.094 -0.005 0.000 1.019 100 V CA -0.262 62.041 62.300 0.005 0.000 1.160 100 V CB -0.302 31.529 31.823 0.013 0.000 0.901 100 V HN 0.575 nan 8.190 nan 0.000 0.481 101 A N 6.985 129.796 122.820 -0.016 0.000 2.666 101 A HA 0.611 4.931 4.320 0.000 0.000 0.301 101 A C 1.341 178.905 177.584 -0.033 0.000 1.470 101 A CA 0.568 52.590 52.037 -0.025 0.000 1.159 101 A CB -0.896 18.084 19.000 -0.034 0.000 1.116 101 A HN 2.470 nan 8.150 nan 0.000 0.548 102 G N 2.414 111.202 108.800 -0.021 0.000 2.574 102 G HA2 -0.245 3.716 3.960 0.000 0.000 0.301 102 G HA3 -0.245 3.716 3.960 0.000 0.000 0.301 102 G C 0.249 175.140 174.900 -0.014 0.000 1.166 102 G CA 1.171 46.259 45.100 -0.019 0.000 0.971 102 G HN 1.947 nan 8.290 nan 0.000 0.542 103 R N -0.349 120.136 120.500 -0.025 0.000 2.774 103 R HA 0.814 5.154 4.340 0.000 0.000 0.272 103 R C -0.654 175.620 176.300 -0.043 0.000 1.000 103 R CA -0.463 55.635 56.100 -0.003 0.000 0.906 103 R CB 1.822 32.144 30.300 0.037 0.000 1.227 103 R HN 1.765 nan 8.270 nan 0.000 0.468 104 I N 0.519 121.095 120.570 0.010 0.000 2.827 104 I HA 0.554 4.724 4.170 0.000 0.000 0.298 104 I C -1.786 174.422 176.117 0.152 0.000 1.235 104 I CA -0.768 60.540 61.300 0.014 0.000 1.021 104 I CB 2.523 40.497 38.000 -0.044 0.000 1.259 104 I HN 0.851 nan 8.210 nan 0.000 0.427 105 K N 4.528 125.090 120.400 0.269 0.000 2.267 105 K HA 0.950 5.270 4.320 0.000 0.000 0.246 105 K C -0.938 175.899 176.600 0.395 0.000 0.954 105 K CA -0.583 55.860 56.287 0.259 0.000 0.824 105 K CB 2.338 34.918 32.500 0.133 0.000 1.167 105 K HN 0.815 nan 8.250 nan 0.000 0.431 106 A N 0.534 123.628 122.820 0.455 0.000 2.587 106 A HA 0.848 5.169 4.320 0.000 0.000 0.293 106 A C -1.007 176.809 177.584 0.386 0.000 1.087 106 A CA -0.581 51.740 52.037 0.475 0.000 0.692 106 A CB 0.686 19.841 19.000 0.259 0.000 1.291 106 A HN 1.074 nan 8.150 nan 0.000 0.407 107 C N -1.003 118.438 119.300 0.234 0.000 3.279 107 C HA 0.882 5.342 4.460 0.000 0.000 0.362 107 C C -1.356 173.718 174.990 0.140 0.000 1.706 107 C CA 0.027 59.182 59.018 0.229 0.000 1.128 107 C CB 0.758 28.561 27.740 0.104 0.000 1.990 107 C HN 2.530 nan 8.230 nan 0.000 0.416 108 V N 0.622 120.635 119.914 0.166 0.000 2.950 108 V HA 0.890 5.010 4.120 0.000 0.000 0.295 108 V C -0.483 175.727 176.094 0.194 0.000 1.297 108 V CA 0.859 63.229 62.300 0.117 0.000 0.962 108 V CB 1.161 32.845 31.823 -0.232 0.000 1.081 108 V HN 2.838 nan 8.190 nan 0.000 0.432 109 A N 3.895 126.881 122.820 0.276 0.000 2.567 109 A HA 0.875 5.195 4.320 0.000 0.000 0.289 109 A C -0.719 176.984 177.584 0.198 0.000 1.177 109 A CA -0.698 51.452 52.037 0.188 0.000 0.694 109 A CB 1.504 20.491 19.000 -0.022 0.000 1.292 109 A HN 1.075 nan 8.150 nan 0.000 0.425 110 E N 1.225 121.508 120.200 0.138 0.000 2.238 110 E HA 0.203 4.553 4.350 0.000 0.000 0.264 110 E C -0.418 176.248 176.600 0.110 0.000 1.136 110 E CA 0.259 56.725 56.400 0.110 0.000 0.929 110 E CB -0.463 29.290 29.700 0.088 0.000 1.010 110 E HN 0.412 nan 8.360 nan 0.000 0.440 111 K N 3.326 123.801 120.400 0.125 0.000 4.192 111 K HA -0.272 4.048 4.320 0.000 0.000 0.272 111 K C -0.280 176.406 176.600 0.143 0.000 0.751 111 K CA 0.190 56.557 56.287 0.133 0.000 0.611 111 K CB -0.357 32.180 32.500 0.061 0.000 1.942 111 K HN 0.529 nan 8.250 nan 0.000 0.413 112 Q N 0.188 120.104 119.800 0.194 0.000 2.436 112 Q HA -0.105 4.235 4.340 0.000 0.000 0.326 112 Q C 1.276 177.314 176.000 0.062 0.000 1.079 112 Q CA 0.847 56.669 55.803 0.032 0.000 1.049 112 Q CB 0.696 29.279 28.738 -0.258 0.000 1.047 112 Q HN 0.503 nan 8.270 nan 0.000 0.386 113 A N 4.464 127.301 122.820 0.028 0.000 1.873 113 A HA -0.164 4.156 4.320 0.000 0.000 0.218 113 A C 0.940 178.546 177.584 0.038 0.000 1.193 113 A CA 1.269 53.326 52.037 0.033 0.000 0.629 113 A CB 0.013 19.024 19.000 0.018 0.000 0.826 113 A HN 0.604 nan 8.150 nan 0.000 0.447 114 Q N -1.286 118.522 119.800 0.014 0.000 2.257 114 Q HA 0.638 4.978 4.340 0.000 0.000 0.255 114 Q C 0.886 176.895 176.000 0.015 0.000 0.920 114 Q CA 0.236 56.052 55.803 0.021 0.000 0.927 114 Q CB 1.436 30.178 28.738 0.008 0.000 1.229 114 Q HN 0.306 nan 8.270 nan 0.000 0.433 115 A N 4.062 126.931 122.820 0.082 0.000 1.841 115 A HA -0.202 4.119 4.320 0.000 0.000 0.216 115 A C 1.485 179.125 177.584 0.092 0.000 1.199 115 A CA 1.897 54.026 52.037 0.154 0.000 0.621 115 A CB -0.371 18.759 19.000 0.216 0.000 0.835 115 A HN 0.796 nan 8.150 nan 0.000 0.445 116 E N -0.088 120.204 120.200 0.153 0.000 2.333 116 E HA 0.046 4.396 4.350 0.000 0.000 0.198 116 E C 1.954 178.638 176.600 0.140 0.000 1.007 116 E CA 0.868 57.412 56.400 0.240 0.000 0.845 116 E CB -0.378 29.399 29.700 0.128 0.000 0.766 116 E HN 0.593 nan 8.360 nan 0.000 0.507 117 A N 0.772 123.586 122.820 -0.009 0.000 2.070 117 A HA -0.108 4.212 4.320 0.000 0.000 0.220 117 A C 2.293 179.777 177.584 -0.168 0.000 1.159 117 A CA 1.512 53.510 52.037 -0.065 0.000 0.656 117 A CB -0.574 18.384 19.000 -0.070 0.000 0.800 117 A HN 0.307 nan 8.150 nan 0.000 0.453 118 A N -0.667 121.913 122.820 -0.400 0.000 1.902 118 A HA -0.019 4.301 4.320 0.000 0.000 0.217 118 A C 1.831 179.156 177.584 -0.433 0.000 1.181 118 A CA 1.416 53.062 52.037 -0.651 0.000 0.623 118 A CB -0.790 17.292 19.000 -1.531 0.000 0.818 118 A HN 0.506 nan 8.150 nan 0.000 0.443 119 F N 0.364 120.227 119.950 -0.145 0.000 2.451 119 F HA -0.116 4.411 4.527 0.000 0.000 0.299 119 F C 2.245 178.007 175.800 -0.064 0.000 1.101 119 F CA 1.215 59.174 58.000 -0.068 0.000 1.436 119 F CB -0.181 38.776 39.000 -0.073 0.000 1.074 119 F HN 0.317 nan 8.300 nan 0.000 0.553 120 Q N -0.517 119.318 119.800 0.059 0.000 2.322 120 Q HA 0.115 4.455 4.340 0.000 0.000 0.203 120 Q C 0.916 176.911 176.000 -0.008 0.000 0.923 120 Q CA 0.289 56.105 55.803 0.022 0.000 0.949 120 Q CB 0.694 29.435 28.738 0.005 0.000 1.039 120 Q HN 0.340 nan 8.270 nan 0.000 0.496 121 V N -1.254 118.646 119.914 -0.023 0.000 4.370 121 V HA 0.272 4.392 4.120 0.000 0.000 0.404 121 V C -0.800 175.286 176.094 -0.013 0.000 1.779 121 V CA 0.158 62.443 62.300 -0.025 0.000 1.757 121 V CB 0.530 32.331 31.823 -0.036 0.000 1.041 121 V HN 0.209 nan 8.190 nan 0.000 0.433 122 A N 0.902 123.723 122.820 0.001 0.000 2.302 122 A HA 0.624 4.944 4.320 0.000 0.000 0.285 122 A C 1.120 178.710 177.584 0.011 0.000 1.105 122 A CA 0.201 52.279 52.037 0.067 0.000 0.816 122 A CB 0.832 19.922 19.000 0.150 0.000 1.067 122 A HN 0.759 nan 8.150 nan 0.000 0.489 123 L N 0.541 121.754 121.223 -0.017 0.000 2.141 123 L HA 0.273 4.613 4.340 0.000 0.000 0.209 123 L C 0.663 177.407 176.870 -0.209 0.000 1.094 123 L CA 2.579 57.350 54.840 -0.115 0.000 0.763 123 L CB -1.802 40.176 42.059 -0.134 0.000 0.908 123 L HN 0.849 nan 8.230 nan 0.000 0.437 124 A N -0.956 121.626 122.820 -0.396 0.000 2.532 124 A HA 0.748 5.068 4.320 0.000 0.000 0.290 124 A C -0.941 176.505 177.584 -0.230 0.000 1.143 124 A CA 0.086 51.865 52.037 -0.430 0.000 0.728 124 A CB 1.845 20.405 19.000 -0.733 0.000 1.317 124 A HN 0.555 nan 8.150 nan 0.000 0.414 125 V N 0.047 119.919 119.914 -0.071 0.000 2.781 125 V HA 0.599 4.719 4.120 0.000 0.000 0.289 125 V C -0.230 175.939 176.094 0.125 0.000 1.275 125 V CA 0.105 62.471 62.300 0.110 0.000 0.936 125 V CB 0.898 32.829 31.823 0.180 0.000 1.074 125 V HN 2.215 nan 8.190 nan 0.000 0.444 126 A N 4.717 127.641 122.820 0.173 0.000 2.462 126 A HA 0.686 5.006 4.320 0.000 0.000 0.243 126 A C -0.153 177.528 177.584 0.160 0.000 1.076 126 A CA 0.771 52.905 52.037 0.162 0.000 0.773 126 A CB 0.573 19.688 19.000 0.192 0.000 1.010 126 A HN 1.391 nan 8.150 nan 0.000 0.493 127 D N -0.392 120.084 120.400 0.127 0.000 2.661 127 D HA 0.436 5.076 4.640 0.000 0.000 0.228 127 D C 0.509 176.866 176.300 0.095 0.000 1.183 127 D CA 0.055 54.124 54.000 0.114 0.000 0.844 127 D CB 1.289 42.144 40.800 0.092 0.000 1.555 127 D HN 0.190 nan 8.370 nan 0.000 0.453 128 S N 0.293 116.044 115.700 0.086 0.000 2.562 128 S HA 0.048 4.518 4.470 0.000 0.000 0.221 128 S C 1.062 175.693 174.600 0.053 0.000 0.975 128 S CA -0.136 58.105 58.200 0.068 0.000 0.918 128 S CB 0.040 63.274 63.200 0.057 0.000 0.772 128 S HN 0.360 nan 8.310 nan 0.000 0.531 129 S N 0.693 116.424 115.700 0.052 0.000 2.557 129 S HA 0.252 4.722 4.470 0.000 0.000 0.223 129 S C 0.347 174.967 174.600 0.034 0.000 0.969 129 S CA -0.246 57.977 58.200 0.039 0.000 0.927 129 S CB 0.251 63.473 63.200 0.036 0.000 0.806 129 S HN 0.359 nan 8.310 nan 0.000 0.489 130 K N 1.598 122.023 120.400 0.041 0.000 2.130 130 K HA 0.246 4.566 4.320 0.000 0.000 0.268 130 K C 0.951 177.569 176.600 0.031 0.000 0.983 130 K CA -0.335 55.973 56.287 0.035 0.000 0.893 130 K CB 1.118 33.644 32.500 0.043 0.000 1.066 130 K HN 0.098 nan 8.250 nan 0.000 0.450 131 E N 1.238 121.450 120.200 0.020 0.000 2.070 131 E HA -0.170 4.180 4.350 0.000 0.000 0.197 131 E C 0.130 176.738 176.600 0.014 0.000 1.004 131 E CA 1.079 57.486 56.400 0.013 0.000 0.805 131 E CB 0.307 30.010 29.700 0.005 0.000 0.744 131 E HN 0.215 nan 8.360 nan 0.000 0.451 132 V N 1.874 121.799 119.914 0.018 0.000 2.294 132 V HA 0.201 4.321 4.120 0.000 0.000 0.272 132 V C -0.409 175.717 176.094 0.053 0.000 1.027 132 V CA -0.429 61.883 62.300 0.020 0.000 0.823 132 V CB 1.354 33.181 31.823 0.006 0.000 1.030 132 V HN 0.061 nan 8.190 nan 0.000 0.457 133 V N 8.441 128.400 119.914 0.076 0.000 2.287 133 V HA 0.794 4.914 4.120 0.000 0.000 0.246 133 V C 0.346 176.549 176.094 0.182 0.000 1.165 133 V CA 0.843 63.215 62.300 0.119 0.000 1.088 133 V CB -0.209 31.690 31.823 0.127 0.000 1.242 133 V HN 1.328 nan 8.190 nan 0.000 0.497 134 A N 5.065 127.984 122.820 0.166 0.000 2.597 134 A HA 0.916 5.236 4.320 0.000 0.000 0.292 134 A C -0.829 176.851 177.584 0.160 0.000 1.057 134 A CA -0.184 51.988 52.037 0.225 0.000 0.674 134 A CB 1.428 20.577 19.000 0.248 0.000 1.278 134 A HN 1.871 nan 8.150 nan 0.000 0.416 135 A N 0.640 123.576 122.820 0.193 0.000 2.356 135 A HA 0.739 5.059 4.320 0.000 0.000 0.310 135 A C -0.818 176.829 177.584 0.106 0.000 1.075 135 A CA -0.464 51.626 52.037 0.088 0.000 0.746 135 A CB 1.133 20.193 19.000 0.101 0.000 1.221 135 A HN 1.417 nan 8.150 nan 0.000 0.443 136 M N 3.023 122.597 119.600 -0.043 0.000 2.066 136 M HA 0.458 4.938 4.480 0.000 0.000 0.340 136 M C -1.823 174.436 176.300 -0.069 0.000 1.053 136 M CA -1.405 53.921 55.300 0.043 0.000 0.983 136 M CB -0.196 32.425 32.600 0.036 0.000 1.520 136 M HN 0.509 nan 8.290 nan 0.000 0.428 137 Y N 3.188 123.573 120.300 0.141 0.000 2.736 137 Y HA 0.261 4.811 4.550 0.000 0.000 0.339 137 Y C 0.804 176.773 175.900 0.115 0.000 1.301 137 Y CA -0.626 57.569 58.100 0.158 0.000 1.676 137 Y CB -0.735 37.955 38.460 0.384 0.000 1.725 137 Y HN 0.627 nan 8.280 nan 0.000 0.466 138 T N -1.642 112.978 114.554 0.111 0.000 2.736 138 T HA 0.022 4.372 4.350 0.000 0.000 0.275 138 T C 0.787 175.510 174.700 0.039 0.000 0.962 138 T CA 0.388 62.528 62.100 0.066 0.000 1.214 138 T CB -0.179 68.695 68.868 0.010 0.000 0.904 138 T HN 0.851 nan 8.240 nan 0.000 0.529 139 D N 2.701 123.141 120.400 0.067 0.000 2.729 139 D HA -0.390 4.250 4.640 0.000 0.000 0.190 139 D C 1.349 177.641 176.300 -0.014 0.000 1.089 139 D CA 1.833 55.853 54.000 0.034 0.000 1.041 139 D CB -1.355 39.441 40.800 -0.007 0.000 1.112 139 D HN 0.836 nan 8.370 nan 0.000 0.413 140 A N -0.596 122.162 122.820 -0.102 0.000 2.204 140 A HA 0.070 4.390 4.320 0.000 0.000 0.220 140 A C 1.686 178.909 177.584 -0.601 0.000 1.165 140 A CA 1.652 53.465 52.037 -0.374 0.000 0.671 140 A CB -0.804 17.889 19.000 -0.510 0.000 0.792 140 A HN 0.596 nan 8.150 nan 0.000 0.473 141 F N -2.342 117.661 119.950 0.087 0.000 2.781 141 F HA 0.311 4.838 4.527 0.000 0.000 0.322 141 F C 0.691 176.536 175.800 0.076 0.000 1.108 141 F CA -0.882 57.161 58.000 0.072 0.000 1.179 141 F CB 0.344 39.382 39.000 0.064 0.000 1.072 141 F HN -0.065 nan 8.300 nan 0.000 0.545 142 R N 1.293 121.906 120.500 0.190 0.000 2.523 142 R HA 0.261 4.601 4.340 0.000 0.000 0.281 142 R C 1.157 177.540 176.300 0.138 0.000 0.969 142 R CA 1.322 57.506 56.100 0.141 0.000 1.093 142 R CB -0.173 30.158 30.300 0.051 0.000 0.917 142 R HN 0.459 nan 8.270 nan 0.000 0.408 143 G N 1.834 110.733 108.800 0.165 0.000 2.225 143 G HA2 -0.163 3.797 3.960 0.000 0.000 0.264 143 G HA3 -0.163 3.797 3.960 0.000 0.000 0.264 143 G C -0.271 174.707 174.900 0.130 0.000 1.060 143 G CA 0.084 45.270 45.100 0.142 0.000 0.833 143 G HN 0.841 nan 8.290 nan 0.000 0.498 144 A N -0.150 122.759 122.820 0.149 0.000 2.342 144 A HA 0.860 5.180 4.320 0.000 0.000 0.323 144 A C 0.572 178.204 177.584 0.079 0.000 1.125 144 A CA 0.305 52.412 52.037 0.116 0.000 0.785 144 A CB 1.026 20.115 19.000 0.148 0.000 1.221 144 A HN 0.847 nan 8.150 nan 0.000 0.463 145 T N 2.558 117.141 114.554 0.049 0.000 2.923 145 T HA 0.014 4.364 4.350 0.000 0.000 0.304 145 T C 1.495 176.190 174.700 -0.008 0.000 1.044 145 T CA 0.219 62.330 62.100 0.018 0.000 1.141 145 T CB 0.085 68.957 68.868 0.007 0.000 1.023 145 T HN 0.515 nan 8.240 nan 0.000 0.533 146 L N 3.861 125.063 121.223 -0.036 0.000 2.187 146 L HA 0.052 4.392 4.340 0.000 0.000 0.213 146 L C 2.370 179.193 176.870 -0.078 0.000 1.100 146 L CA 1.794 56.584 54.840 -0.083 0.000 0.765 146 L CB -1.154 40.820 42.059 -0.142 0.000 0.904 146 L HN 0.895 nan 8.230 nan 0.000 0.437 147 G N -1.903 106.862 108.800 -0.059 0.000 2.426 147 G HA2 -0.212 3.748 3.960 0.000 0.000 0.214 147 G HA3 -0.212 3.748 3.960 0.000 0.000 0.214 147 G C 1.214 176.090 174.900 -0.041 0.000 1.156 147 G CA 0.438 45.505 45.100 -0.054 0.000 0.802 147 G HN 0.304 nan 8.290 nan 0.000 0.534 148 D N 0.576 120.960 120.400 -0.026 0.000 2.369 148 D HA -0.123 4.517 4.640 0.000 0.000 0.213 148 D C 2.497 178.777 176.300 -0.034 0.000 0.982 148 D CA 0.539 54.531 54.000 -0.014 0.000 0.931 148 D CB -0.050 40.756 40.800 0.011 0.000 0.889 148 D HN 0.440 nan 8.370 nan 0.000 0.487 149 L N -0.955 120.232 121.223 -0.060 0.000 2.068 149 L HA -0.064 4.276 4.340 0.000 0.000 0.204 149 L C 2.052 178.873 176.870 -0.082 0.000 1.076 149 L CA 0.236 55.016 54.840 -0.100 0.000 0.753 149 L CB -0.613 41.380 42.059 -0.110 0.000 0.910 149 L HN 0.006 nan 8.230 nan 0.000 0.439 150 L N 1.672 122.861 121.223 -0.057 0.000 2.283 150 L HA -0.198 4.142 4.340 0.000 0.000 0.217 150 L C 1.314 178.156 176.870 -0.047 0.000 1.104 150 L CA 1.598 56.408 54.840 -0.049 0.000 0.772 150 L CB -1.586 40.450 42.059 -0.040 0.000 0.899 150 L HN 0.601 nan 8.230 nan 0.000 0.439 151 N N -0.688 117.990 118.700 -0.037 0.000 2.346 151 N HA 0.087 4.827 4.740 0.000 0.000 0.225 151 N C 0.287 175.786 175.510 -0.018 0.000 1.144 151 N CA 0.047 53.085 53.050 -0.020 0.000 0.837 151 N CB 0.398 38.882 38.487 -0.005 0.000 1.069 151 N HN 0.164 nan 8.380 nan 0.000 0.487 152 L N -0.161 121.030 121.223 -0.052 0.000 2.271 152 L HA 0.532 4.872 4.340 0.000 0.000 0.265 152 L C -0.326 176.480 176.870 -0.107 0.000 1.013 152 L CA -0.479 54.322 54.840 -0.066 0.000 0.820 152 L CB 1.754 43.721 42.059 -0.153 0.000 1.352 152 L HN 0.098 nan 8.230 nan 0.000 0.443 153 Q N -0.167 119.547 119.800 -0.143 0.000 2.511 153 Q HA 0.619 4.959 4.340 0.000 0.000 0.289 153 Q C -1.608 174.081 176.000 -0.520 0.000 1.021 153 Q CA -0.481 55.095 55.803 -0.378 0.000 0.785 153 Q CB 3.294 31.702 28.738 -0.549 0.000 1.472 153 Q HN 0.431 nan 8.270 nan 0.000 0.411 154 I N 1.288 121.474 120.570 -0.639 0.000 2.406 154 I HA 0.429 4.599 4.170 0.000 0.000 0.290 154 I C -1.305 174.468 176.117 -0.574 0.000 0.999 154 I CA -0.738 60.292 61.300 -0.450 0.000 1.124 154 I CB 0.937 38.758 38.000 -0.297 0.000 1.289 154 I HN 0.442 nan 8.210 nan 0.000 0.441 155 Y N 6.400 126.635 120.300 -0.108 0.000 2.352 155 Y HA 0.717 5.267 4.550 0.000 0.000 0.339 155 Y C -0.217 175.808 175.900 0.208 0.000 0.992 155 Y CA -1.151 56.930 58.100 -0.032 0.000 1.100 155 Y CB 1.497 39.793 38.460 -0.274 0.000 1.192 155 Y HN 0.390 nan 8.280 nan 0.000 0.458 156 L N 2.375 123.855 121.223 0.429 0.000 2.409 156 L HA 0.733 5.073 4.340 0.000 0.000 0.272 156 L C -1.353 175.742 176.870 0.376 0.000 0.980 156 L CA -1.198 53.888 54.840 0.411 0.000 0.826 156 L CB 1.764 43.926 42.059 0.172 0.000 1.268 156 L HN 0.653 nan 8.230 nan 0.000 0.407 157 Y N 2.716 123.098 120.300 0.137 0.000 2.468 157 Y HA 0.907 5.457 4.550 0.000 0.000 0.342 157 Y C -0.878 174.997 175.900 -0.043 0.000 1.021 157 Y CA -0.640 57.435 58.100 -0.042 0.000 1.079 157 Y CB 2.059 40.320 38.460 -0.332 0.000 1.226 157 Y HN 0.949 nan 8.280 nan 0.000 0.460 158 A N 3.141 125.362 122.820 -0.998 0.000 2.414 158 A HA 0.551 4.872 4.320 0.000 0.000 0.306 158 A C 0.169 177.147 177.584 -1.010 0.000 1.054 158 A CA -0.337 51.180 52.037 -0.867 0.000 0.724 158 A CB 1.377 20.165 19.000 -0.353 0.000 1.267 158 A HN 0.920 nan 8.150 nan 0.000 0.418 159 S N 0.690 116.017 115.700 -0.621 0.000 2.404 159 S HA -0.095 4.375 4.470 0.000 0.000 0.216 159 S C 0.828 175.313 174.600 -0.192 0.000 1.039 159 S CA 1.685 59.713 58.200 -0.287 0.000 1.062 159 S CB -0.312 62.821 63.200 -0.111 0.000 1.046 159 S HN 0.857 nan 8.310 nan 0.000 0.415 160 E N 1.393 121.509 120.200 -0.140 0.000 2.222 160 E HA 0.652 5.002 4.350 0.000 0.000 0.272 160 E C -0.215 176.326 176.600 -0.098 0.000 0.982 160 E CA -0.661 55.685 56.400 -0.090 0.000 0.842 160 E CB 1.217 30.884 29.700 -0.055 0.000 1.144 160 E HN 0.273 nan 8.360 nan 0.000 0.397 161 A N 1.438 124.217 122.820 -0.069 0.000 2.599 161 A HA 0.282 4.602 4.320 0.000 0.000 0.240 161 A C 0.105 177.656 177.584 -0.055 0.000 1.109 161 A CA 0.031 52.033 52.037 -0.058 0.000 0.798 161 A CB 0.297 19.277 19.000 -0.035 0.000 1.050 161 A HN 0.461 nan 8.150 nan 0.000 0.518 162 V N 0.884 120.771 119.914 -0.046 0.000 3.279 162 V HA 0.409 4.529 4.120 0.000 0.000 0.281 162 V C -2.389 173.688 176.094 -0.029 0.000 1.601 162 V CA -0.782 61.495 62.300 -0.038 0.000 1.044 162 V CB 2.416 34.210 31.823 -0.048 0.000 1.205 162 V HN 0.957 nan 8.190 nan 0.000 0.464 163 P HA 0.397 nan 4.420 nan 0.000 0.282 163 P C -0.803 176.485 177.300 -0.020 0.000 1.286 163 P CA -0.031 63.058 63.100 -0.018 0.000 0.777 163 P CB 0.731 32.422 31.700 -0.014 0.000 1.184 164 A N -0.754 122.055 122.820 -0.018 0.000 2.256 164 A HA 0.411 4.731 4.320 0.000 0.000 0.318 164 A C 0.865 178.436 177.584 -0.021 0.000 1.103 164 A CA -0.460 51.564 52.037 -0.022 0.000 0.860 164 A CB -0.112 18.876 19.000 -0.021 0.000 1.182 164 A HN 0.607 nan 8.150 nan 0.000 0.501 165 K N -1.713 118.670 120.400 -0.028 0.000 3.510 165 K HA -0.320 4.000 4.320 0.000 0.000 0.312 165 K C 1.372 177.961 176.600 -0.019 0.000 1.271 165 K CA 1.241 57.512 56.287 -0.027 0.000 1.002 165 K CB -1.390 31.099 32.500 -0.019 0.000 1.262 165 K HN 1.016 nan 8.250 nan 0.000 0.424 166 A N 0.327 123.136 122.820 -0.018 0.000 2.024 166 A HA -0.006 4.314 4.320 0.000 0.000 0.220 166 A C 0.925 178.505 177.584 -0.007 0.000 1.164 166 A CA 1.696 53.727 52.037 -0.011 0.000 0.643 166 A CB 0.272 19.262 19.000 -0.016 0.000 0.806 166 A HN 0.121 nan 8.150 nan 0.000 0.451 167 V N -1.659 118.244 119.914 -0.018 0.000 2.971 167 V HA 0.531 4.651 4.120 0.000 0.000 0.309 167 V C -1.168 174.894 176.094 -0.054 0.000 1.130 167 V CA -0.521 61.770 62.300 -0.016 0.000 0.964 167 V CB 2.185 34.003 31.823 -0.010 0.000 1.029 167 V HN 0.166 nan 8.190 nan 0.000 0.427 168 V N 5.764 125.640 119.914 -0.063 0.000 2.604 168 V HA 0.779 4.899 4.120 0.000 0.000 0.305 168 V C -0.758 175.167 176.094 -0.282 0.000 1.043 168 V CA -0.269 61.914 62.300 -0.196 0.000 0.888 168 V CB 2.076 33.778 31.823 -0.201 0.000 0.995 168 V HN 0.946 nan 8.190 nan 0.000 0.429 169 V N 6.673 126.328 119.914 -0.432 0.000 2.483 169 V HA 0.658 4.778 4.120 0.000 0.000 0.295 169 V C -0.683 174.941 176.094 -0.785 0.000 1.035 169 V CA -0.219 61.822 62.300 -0.431 0.000 0.896 169 V CB 1.612 33.257 31.823 -0.296 0.000 0.986 169 V HN 0.954 nan 8.190 nan 0.000 0.447 170 H N 7.372 125.950 119.070 -0.821 0.000 2.673 170 H HA 0.361 4.917 4.556 0.000 0.000 0.293 170 H C -0.577 174.350 175.328 -0.669 0.000 1.065 170 H CA -0.507 54.980 56.048 -0.936 0.000 1.236 170 H CB 1.290 30.041 29.762 -1.684 0.000 1.389 170 H HN 0.684 nan 8.280 nan 0.000 0.481 171 L N 2.190 123.045 121.223 -0.614 0.000 2.433 171 L HA 0.266 4.607 4.340 0.000 0.000 0.284 171 L C 0.374 177.048 176.870 -0.326 0.000 1.120 171 L CA -0.042 54.458 54.840 -0.566 0.000 0.879 171 L CB -0.024 41.429 42.059 -1.009 0.000 1.232 171 L HN 0.414 nan 8.230 nan 0.000 0.454 172 E N 3.343 123.518 120.200 -0.042 0.000 2.073 172 E HA 0.455 4.805 4.350 0.000 0.000 0.269 172 E C -0.955 175.736 176.600 0.152 0.000 0.917 172 E CA -0.435 56.052 56.400 0.145 0.000 0.757 172 E CB 1.708 31.582 29.700 0.289 0.000 1.111 172 E HN 0.471 nan 8.360 nan 0.000 0.410 173 V N 3.445 123.480 119.914 0.201 0.000 3.001 173 V HA 0.653 4.773 4.120 0.000 0.000 0.314 173 V C -1.274 175.017 176.094 0.328 0.000 1.099 173 V CA -0.551 61.892 62.300 0.238 0.000 0.989 173 V CB 1.913 33.861 31.823 0.209 0.000 1.040 173 V HN 0.735 nan 8.190 nan 0.000 0.434 174 E N 3.951 124.358 120.200 0.345 0.000 2.288 174 E HA 0.577 4.927 4.350 0.000 0.000 0.268 174 E C -1.094 175.753 176.600 0.412 0.000 0.885 174 E CA 0.157 56.745 56.400 0.313 0.000 0.767 174 E CB 2.388 32.242 29.700 0.257 0.000 1.220 174 E HN 1.109 nan 8.360 nan 0.000 0.427 175 H N 0.538 119.606 119.070 -0.004 0.000 5.336 175 H HA 0.559 5.115 4.556 0.000 0.000 0.087 175 H C -0.000 174.724 175.328 -1.006 0.000 1.317 175 H CA 0.166 55.919 56.048 -0.492 0.000 0.326 175 H CB 0.363 29.997 29.762 -0.213 0.000 1.668 175 H HN 0.490 nan 8.280 nan 0.000 0.096 176 V N -1.029 118.477 119.914 -0.679 0.000 3.253 176 V HA 0.647 4.768 4.120 0.000 0.000 0.300 176 V C -1.421 174.523 176.094 -0.251 0.000 1.398 176 V CA -1.412 60.604 62.300 -0.472 0.000 1.067 176 V CB 2.466 34.080 31.823 -0.349 0.000 1.102 176 V HN 0.789 nan 8.190 nan 0.000 0.455 177 R N 1.587 121.987 120.500 -0.166 0.000 2.368 177 R HA 0.645 4.985 4.340 0.000 0.000 0.302 177 R C -2.341 173.919 176.300 -0.067 0.000 1.002 177 R CA -1.323 54.717 56.100 -0.101 0.000 0.929 177 R CB 1.171 31.414 30.300 -0.096 0.000 1.073 177 R HN 0.777 nan 8.270 nan 0.000 0.464 178 P HA 0.239 nan 4.420 nan 0.000 0.298 178 P C 0.042 177.309 177.300 -0.054 0.000 1.367 178 P CA 0.290 63.369 63.100 -0.034 0.000 0.821 178 P CB 0.337 32.029 31.700 -0.013 0.000 2.025 179 T N -2.724 111.802 114.554 -0.046 0.000 3.541 179 T HA 0.292 4.642 4.350 0.000 0.000 0.309 179 T C 0.113 174.668 174.700 -0.242 0.000 0.973 179 T CA -0.071 61.964 62.100 -0.109 0.000 0.993 179 T CB -0.466 68.426 68.868 0.040 0.000 1.206 179 T HN 0.075 nan 8.240 nan 0.000 0.489 180 F N 1.894 121.642 119.950 -0.338 0.000 2.463 180 F HA 0.222 4.749 4.527 0.000 0.000 0.271 180 F C 2.018 177.563 175.800 -0.425 0.000 0.888 180 F CA 0.299 58.083 58.000 -0.360 0.000 1.149 180 F CB 0.366 39.271 39.000 -0.159 0.000 1.071 180 F HN 0.128 nan 8.300 nan 0.000 0.802 181 D N 0.756 121.089 120.400 -0.111 0.000 2.220 181 D HA -0.268 4.372 4.640 0.000 0.000 0.198 181 D C 0.987 177.056 176.300 -0.385 0.000 1.001 181 D CA 1.960 55.861 54.000 -0.165 0.000 0.875 181 D CB -0.282 40.452 40.800 -0.110 0.000 0.921 181 D HN 0.352 nan 8.370 nan 0.000 0.454 182 D N -0.084 119.970 120.400 -0.577 0.000 2.170 182 D HA -0.133 4.507 4.640 0.000 0.000 0.193 182 D C 0.926 176.850 176.300 -0.625 0.000 1.004 182 D CA 1.348 54.925 54.000 -0.705 0.000 0.860 182 D CB -0.296 39.833 40.800 -1.119 0.000 0.931 182 D HN 0.482 nan 8.370 nan 0.000 0.448 183 F N -3.315 116.409 119.950 -0.378 0.000 2.831 183 F HA 0.509 5.036 4.527 0.000 0.000 0.318 183 F C -0.126 175.339 175.800 -0.558 0.000 1.174 183 F CA -1.921 55.889 58.000 -0.317 0.000 0.918 183 F CB 0.033 38.951 39.000 -0.136 0.000 1.364 183 F HN -0.341 nan 8.300 nan 0.000 0.475 184 F N 0.314 120.270 119.950 0.010 0.000 2.072 184 F HA 0.685 5.212 4.527 0.000 0.000 0.233 184 F C 0.985 176.780 175.800 -0.008 0.000 0.907 184 F CA 0.213 58.205 58.000 -0.012 0.000 1.162 184 F CB -0.069 38.958 39.000 0.044 0.000 1.966 184 F HN 0.624 nan 8.300 nan 0.000 0.579 185 T N -2.593 112.158 114.554 0.329 0.000 2.864 185 T HA 0.472 4.822 4.350 0.000 0.000 0.299 185 T C -2.828 171.958 174.700 0.143 0.000 1.166 185 T CA -1.857 60.377 62.100 0.224 0.000 1.007 185 T CB 0.750 69.816 68.868 0.329 0.000 1.219 185 T HN 0.176 nan 8.240 nan 0.000 0.506 186 P HA -0.078 nan 4.420 nan 0.000 0.251 186 P C 0.943 178.290 177.300 0.080 0.000 1.105 186 P CA 0.218 63.357 63.100 0.064 0.000 0.775 186 P CB -0.070 31.669 31.700 0.066 0.000 0.689 187 V N 4.211 124.162 119.914 0.062 0.000 2.251 187 V HA -0.091 4.029 4.120 0.000 0.000 0.233 187 V C 0.353 176.541 176.094 0.158 0.000 1.041 187 V CA 0.836 63.176 62.300 0.067 0.000 1.000 187 V CB -0.448 31.396 31.823 0.035 0.000 0.643 187 V HN 0.505 nan 8.190 nan 0.000 0.460 188 Y N 1.622 121.913 120.300 -0.015 0.000 2.334 188 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 188 Y C 0.855 176.749 175.900 -0.009 0.000 0.960 188 Y CA -1.561 56.533 58.100 -0.010 0.000 1.164 188 Y CB 0.808 39.259 38.460 -0.014 0.000 1.155 188 Y HN 0.418 nan 8.280 nan 0.000 0.478 189 R N 0.000 120.482 120.500 -0.031 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 189 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535