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 2i6m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHCVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIYSN S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.136 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 Y N 0.706 120.827 120.300 -0.298 0.000 2.545 2 Y HA 0.834 5.389 4.550 0.009 0.000 0.348 2 Y C -2.054 173.639 175.900 -0.346 0.000 1.002 2 Y CA -1.124 56.833 58.100 -0.238 0.000 1.039 2 Y CB 0.973 39.381 38.460 -0.087 0.000 1.271 2 Y HN 0.661 nan 8.280 nan 0.000 0.467 3 W N 2.251 123.627 121.300 0.126 0.000 2.469 3 W HA 0.598 5.262 4.660 0.007 0.000 0.320 3 W C 0.161 176.763 176.519 0.139 0.000 1.086 3 W CA -0.737 56.637 57.345 0.048 0.000 1.211 3 W CB 2.081 31.553 29.460 0.021 0.000 1.298 3 W HN 0.483 nan 8.180 nan 0.000 0.525 4 V N 2.414 122.549 119.914 0.368 0.000 2.685 4 V HA 0.141 4.266 4.120 0.009 0.000 0.244 4 V C 0.682 176.910 176.094 0.223 0.000 1.054 4 V CA 0.873 63.337 62.300 0.274 0.000 1.076 4 V CB -0.324 31.633 31.823 0.225 0.000 0.725 4 V HN 0.304 nan 8.190 nan 0.000 0.467 5 R N 0.939 121.576 120.500 0.228 0.000 2.468 5 R HA 0.403 4.748 4.340 0.009 0.000 0.302 5 R C -0.517 175.810 176.300 0.045 0.000 1.041 5 R CA -0.932 55.248 56.100 0.133 0.000 0.899 5 R CB 1.011 31.392 30.300 0.135 0.000 1.167 5 R HN 0.097 nan 8.270 nan 0.000 0.483 6 R N 3.268 123.741 120.500 -0.045 0.000 3.491 6 R HA -0.207 4.139 4.340 0.009 0.000 0.269 6 R C 0.325 176.236 176.300 -0.648 0.000 0.661 6 R CA 0.883 56.791 56.100 -0.321 0.000 1.041 6 R CB -0.174 29.999 30.300 -0.211 0.000 0.934 6 R HN 0.509 nan 8.270 nan 0.000 0.360 7 K N -0.060 119.396 120.400 -1.574 0.000 3.495 7 K HA -0.271 4.054 4.320 0.009 0.000 0.315 7 K C 0.934 177.069 176.600 -0.774 0.000 1.301 7 K CA 2.147 57.407 56.287 -1.710 0.000 0.985 7 K CB -2.098 29.884 32.500 -0.863 0.000 1.244 7 K HN 0.813 nan 8.250 nan 0.000 0.433 8 T N -2.077 112.262 114.554 -0.358 0.000 3.021 8 T HA 0.418 4.774 4.350 0.009 0.000 0.245 8 T C 1.093 175.827 174.700 0.057 0.000 1.028 8 T CA 0.500 62.547 62.100 -0.088 0.000 1.139 8 T CB 0.528 69.381 68.868 -0.025 0.000 0.884 8 T HN 0.291 nan 8.240 nan 0.000 0.457 9 I N 0.409 121.088 120.570 0.182 0.000 2.680 9 I HA 0.627 4.802 4.170 0.009 0.000 0.291 9 I C -0.870 175.376 176.117 0.215 0.000 1.244 9 I CA -0.658 60.700 61.300 0.095 0.000 1.042 9 I CB 1.795 39.598 38.000 -0.328 0.000 1.277 9 I HN 0.448 nan 8.210 nan 0.000 0.423 10 G N 3.655 112.400 108.800 -0.091 0.000 2.749 10 G HA2 0.818 4.783 3.960 0.009 0.000 0.300 10 G HA3 0.818 4.783 3.960 0.009 0.000 0.300 10 G C -1.297 173.208 174.900 -0.659 0.000 1.352 10 G CA -0.343 44.520 45.100 -0.396 0.000 0.789 10 G HN 0.884 nan 8.290 nan 0.000 0.509 11 G N -1.491 106.598 108.800 -1.186 0.000 2.766 11 G HA2 0.928 4.893 3.960 0.009 0.000 0.288 11 G HA3 0.928 4.893 3.960 0.009 0.000 0.288 11 G C -0.550 173.672 174.900 -1.130 0.000 1.408 11 G CA 0.499 44.954 45.100 -1.075 0.000 0.852 11 G HN 1.992 nan 8.290 nan 0.000 0.487 12 S N -2.206 113.186 115.700 -0.515 0.000 2.663 12 S HA 0.736 5.212 4.470 0.009 0.000 0.264 12 S C -0.005 174.591 174.600 -0.007 0.000 1.112 12 S CA 0.094 58.172 58.200 -0.203 0.000 0.823 12 S CB 0.794 63.861 63.200 -0.222 0.000 1.111 12 S HN 1.918 nan 8.310 nan 0.000 0.476 13 G N -0.400 108.426 108.800 0.043 0.000 2.583 13 G HA2 0.606 4.571 3.960 0.009 0.000 0.280 13 G HA3 0.606 4.571 3.960 0.009 0.000 0.280 13 G C -0.816 174.060 174.900 -0.040 0.000 1.376 13 G CA -0.909 44.209 45.100 0.030 0.000 1.043 13 G HN 1.019 nan 8.290 nan 0.000 0.538 14 L N 2.325 123.476 121.223 -0.119 0.000 2.410 14 L HA 0.328 4.673 4.340 0.009 0.000 0.273 14 L C -1.581 175.081 176.870 -0.347 0.000 1.144 14 L CA -1.496 53.192 54.840 -0.253 0.000 0.863 14 L CB 0.395 42.335 42.059 -0.199 0.000 1.140 14 L HN 0.228 nan 8.230 nan 0.000 0.463 15 P HA 0.024 nan 4.420 nan 0.000 0.271 15 P C -0.587 176.691 177.300 -0.037 0.000 1.216 15 P CA 0.087 63.062 63.100 -0.207 0.000 0.776 15 P CB 0.611 32.094 31.700 -0.361 0.000 0.881 16 Y N 0.407 120.710 120.300 0.005 0.000 2.389 16 Y HA 0.048 4.600 4.550 0.004 0.000 0.292 16 Y C 1.871 177.620 175.900 -0.251 0.000 1.117 16 Y CA 0.990 59.009 58.100 -0.135 0.000 1.195 16 Y CB -0.236 38.144 38.460 -0.133 0.000 1.076 16 Y HN 0.385 nan 8.280 nan 0.000 0.548 17 T N -3.635 110.969 114.554 0.084 0.000 2.888 17 T HA 0.278 4.633 4.350 0.009 0.000 0.288 17 T C 0.725 175.559 174.700 0.223 0.000 1.063 17 T CA -0.694 61.428 62.100 0.036 0.000 1.010 17 T CB 2.253 71.117 68.868 -0.006 0.000 1.214 17 T HN 0.119 nan 8.240 nan 0.000 0.533 18 E N -0.048 120.286 120.200 0.224 0.000 2.216 18 E HA -0.091 4.264 4.350 0.009 0.000 0.192 18 E C 1.552 178.144 176.600 -0.014 0.000 0.988 18 E CA 0.622 57.114 56.400 0.153 0.000 0.834 18 E CB -0.052 29.736 29.700 0.148 0.000 0.772 18 E HN 0.533 nan 8.360 nan 0.000 0.479 19 N N 1.030 119.720 118.700 -0.016 0.000 2.166 19 N HA -0.155 4.590 4.740 0.009 0.000 0.186 19 N C 1.362 176.802 175.510 -0.117 0.000 1.019 19 N CA 1.094 54.114 53.050 -0.050 0.000 0.856 19 N CB -0.075 38.395 38.487 -0.028 0.000 0.993 19 N HN 0.354 nan 8.380 nan 0.000 0.426 20 E N 0.602 120.706 120.200 -0.161 0.000 2.150 20 E HA -0.046 4.309 4.350 0.009 0.000 0.193 20 E C 1.912 178.126 176.600 -0.644 0.000 0.985 20 E CA 0.486 56.701 56.400 -0.307 0.000 0.814 20 E CB 0.005 29.540 29.700 -0.275 0.000 0.752 20 E HN 0.378 nan 8.360 nan 0.000 0.466 21 I N 0.816 121.017 120.570 -0.614 0.000 2.439 21 I HA -0.228 3.947 4.170 0.009 0.000 0.251 21 I C 2.160 178.103 176.117 -0.290 0.000 1.139 21 I CA 0.786 61.642 61.300 -0.739 0.000 1.438 21 I CB -0.062 37.657 38.000 -0.469 0.000 1.085 21 I HN 0.120 nan 8.210 nan 0.000 0.427 22 L N 0.264 121.384 121.223 -0.172 0.000 2.217 22 L HA -0.151 4.194 4.340 0.009 0.000 0.211 22 L C 2.345 179.207 176.870 -0.014 0.000 1.107 22 L CA 1.132 55.939 54.840 -0.055 0.000 0.783 22 L CB -0.469 41.567 42.059 -0.038 0.000 0.919 22 L HN 0.264 nan 8.230 nan 0.000 0.442 23 E N -0.563 119.598 120.200 -0.065 0.000 2.106 23 E HA -0.219 4.136 4.350 0.009 0.000 0.192 23 E C 2.050 178.736 176.600 0.143 0.000 0.984 23 E CA 1.118 57.526 56.400 0.013 0.000 0.806 23 E CB -0.086 29.598 29.700 -0.027 0.000 0.750 23 E HN 0.469 nan 8.360 nan 0.000 0.458 24 W N 1.218 122.504 121.300 -0.024 0.000 2.355 24 W HA -0.096 4.579 4.660 0.025 0.000 0.309 24 W C 2.386 178.911 176.519 0.010 0.000 1.206 24 W CA 0.606 57.925 57.345 -0.043 0.000 1.284 24 W CB -1.015 28.398 29.460 -0.079 0.000 1.145 24 W HN 0.077 nan 8.180 nan 0.000 0.502 25 R N 0.858 121.517 120.500 0.265 0.000 2.091 25 R HA -0.190 4.156 4.340 0.009 0.000 0.238 25 R C 2.261 178.647 176.300 0.143 0.000 1.136 25 R CA 2.032 58.234 56.100 0.169 0.000 0.959 25 R CB -0.449 29.915 30.300 0.106 0.000 0.856 25 R HN 0.014 nan 8.270 nan 0.000 0.437 26 K N 0.019 120.496 120.400 0.128 0.000 2.211 26 K HA -0.126 4.199 4.320 0.009 0.000 0.203 26 K C 1.515 178.203 176.600 0.146 0.000 1.050 26 K CA 1.140 57.492 56.287 0.109 0.000 0.945 26 K CB 0.191 32.742 32.500 0.085 0.000 0.732 26 K HN 0.099 nan 8.250 nan 0.000 0.451 27 E N -0.654 119.670 120.200 0.207 0.000 2.358 27 E HA -0.051 4.304 4.350 0.009 0.000 0.195 27 E C 0.967 177.803 176.600 0.393 0.000 1.010 27 E CA 1.028 57.611 56.400 0.305 0.000 0.856 27 E CB 0.616 30.506 29.700 0.318 0.000 0.795 27 E HN 0.596 nan 8.360 nan 0.000 0.504 28 G N 0.146 109.124 108.800 0.296 0.000 2.205 28 G HA2 -0.216 3.749 3.960 0.009 0.000 0.180 28 G HA3 -0.216 3.749 3.960 0.009 0.000 0.180 28 G C 0.289 175.366 174.900 0.294 0.000 1.004 28 G CA 0.150 45.394 45.100 0.240 0.000 0.670 28 G HN 0.112 nan 8.290 nan 0.000 0.496 29 V N 0.763 120.854 119.914 0.296 0.000 2.655 29 V HA 0.393 4.518 4.120 0.009 0.000 0.300 29 V C 1.250 177.415 176.094 0.119 0.000 1.044 29 V CA 1.290 63.697 62.300 0.178 0.000 1.095 29 V CB 1.461 33.305 31.823 0.034 0.000 0.952 29 V HN 0.418 nan 8.190 nan 0.000 0.485 30 K N 3.214 123.658 120.400 0.074 0.000 2.548 30 K HA 0.345 4.670 4.320 0.009 0.000 0.209 30 K C 0.185 176.803 176.600 0.030 0.000 1.420 30 K CA -0.160 56.152 56.287 0.041 0.000 0.985 30 K CB 0.844 33.351 32.500 0.012 0.000 1.249 30 K HN 0.553 nan 8.250 nan 0.000 0.557 31 R N 0.867 121.383 120.500 0.027 0.000 2.673 31 R HA 0.510 4.855 4.340 0.009 0.000 0.281 31 R C -1.351 175.025 176.300 0.127 0.000 0.991 31 R CA -0.775 55.383 56.100 0.096 0.000 0.896 31 R CB 2.753 33.035 30.300 -0.030 0.000 1.201 31 R HN -0.214 nan 8.270 nan 0.000 0.457 32 V N 3.210 123.250 119.914 0.210 0.000 2.483 32 V HA 0.311 4.436 4.120 0.009 0.000 0.297 32 V C -0.984 175.139 176.094 0.048 0.000 1.027 32 V CA -0.881 61.461 62.300 0.070 0.000 0.855 32 V CB 1.805 33.637 31.823 0.016 0.000 0.995 32 V HN 0.508 nan 8.190 nan 0.000 0.424 33 L N 7.051 128.264 121.223 -0.018 0.000 2.255 33 L HA 0.564 4.909 4.340 0.009 0.000 0.289 33 L C -0.286 176.419 176.870 -0.275 0.000 1.046 33 L CA 0.193 54.925 54.840 -0.180 0.000 0.816 33 L CB 1.276 43.276 42.059 -0.097 0.000 1.197 33 L HN 0.465 nan 8.230 nan 0.000 0.427 34 V N 7.418 127.163 119.914 -0.283 0.000 2.385 34 V HA 0.195 4.320 4.120 0.009 0.000 0.269 34 V C 1.052 177.028 176.094 -0.197 0.000 1.043 34 V CA -0.208 61.876 62.300 -0.360 0.000 0.906 34 V CB 1.038 32.791 31.823 -0.116 0.000 0.995 34 V HN 0.813 nan 8.190 nan 0.000 0.467 35 L N 5.371 126.402 121.223 -0.319 0.000 2.515 35 L HA 0.214 4.559 4.340 0.009 0.000 0.223 35 L C -1.483 175.320 176.870 -0.111 0.000 1.079 35 L CA -0.276 54.457 54.840 -0.179 0.000 0.857 35 L CB -0.207 41.742 42.059 -0.184 0.000 1.050 35 L HN 0.491 nan 8.230 nan 0.000 0.476 36 P HA 0.028 nan 4.420 nan 0.000 0.272 36 P C -0.515 176.757 177.300 -0.047 0.000 1.240 36 P CA 0.017 63.039 63.100 -0.130 0.000 0.791 36 P CB 0.768 32.361 31.700 -0.178 0.000 0.978 37 E N 0.223 120.311 120.200 -0.186 0.000 2.371 37 E HA 0.004 4.359 4.350 0.009 0.000 0.257 37 E C 0.840 177.373 176.600 -0.111 0.000 1.134 37 E CA -0.474 55.868 56.400 -0.097 0.000 0.919 37 E CB 0.259 29.903 29.700 -0.092 0.000 1.025 37 E HN 0.376 nan 8.360 nan 0.000 0.438 38 D N 1.501 121.952 120.400 0.084 0.000 2.126 38 D HA -0.224 4.422 4.640 0.009 0.000 0.190 38 D C 1.786 178.123 176.300 0.061 0.000 1.001 38 D CA 1.404 55.462 54.000 0.096 0.000 0.841 38 D CB -0.341 40.561 40.800 0.169 0.000 0.949 38 D HN 0.677 nan 8.370 nan 0.000 0.446 39 W N 1.686 123.021 121.300 0.057 0.000 2.342 39 W HA -0.136 4.530 4.660 0.010 0.000 0.297 39 W C 1.475 178.018 176.519 0.040 0.000 1.213 39 W CA 0.885 58.256 57.345 0.044 0.000 1.251 39 W CB -0.876 28.605 29.460 0.034 0.000 1.136 39 W HN 0.065 nan 8.180 nan 0.000 0.526 40 E N 1.044 120.685 120.200 -0.930 0.000 2.047 40 E HA -0.168 4.188 4.350 0.009 0.000 0.191 40 E C 2.334 178.741 176.600 -0.322 0.000 0.987 40 E CA 1.859 57.730 56.400 -0.882 0.000 0.799 40 E CB -0.377 28.704 29.700 -1.033 0.000 0.752 40 E HN 0.271 nan 8.360 nan 0.000 0.449 41 I N 1.221 121.643 120.570 -0.247 0.000 2.163 41 I HA -0.276 3.899 4.170 0.009 0.000 0.243 41 I C 2.217 178.335 176.117 0.003 0.000 1.085 41 I CA 1.299 62.501 61.300 -0.163 0.000 1.347 41 I CB -0.260 37.625 38.000 -0.192 0.000 1.044 41 I HN 0.087 nan 8.210 nan 0.000 0.408 42 E N 0.598 120.828 120.200 0.050 0.000 2.209 42 E HA -0.246 4.109 4.350 0.009 0.000 0.196 42 E C 1.994 178.657 176.600 0.106 0.000 0.993 42 E CA 0.956 57.431 56.400 0.125 0.000 0.819 42 E CB -0.020 29.768 29.700 0.147 0.000 0.745 42 E HN 0.467 nan 8.360 nan 0.000 0.477 43 E N -0.374 119.876 120.200 0.084 0.000 2.153 43 E HA -0.136 4.219 4.350 0.009 0.000 0.194 43 E C 1.651 178.263 176.600 0.020 0.000 0.988 43 E CA 1.076 57.522 56.400 0.078 0.000 0.811 43 E CB 0.116 29.872 29.700 0.093 0.000 0.746 43 E HN 0.067 nan 8.360 nan 0.000 0.466 44 S N -1.337 114.354 115.700 -0.015 0.000 2.506 44 S HA 0.045 4.520 4.470 0.009 0.000 0.219 44 S C 0.576 174.873 174.600 -0.505 0.000 1.031 44 S CA -0.169 57.914 58.200 -0.195 0.000 0.911 44 S CB 0.213 63.316 63.200 -0.161 0.000 0.812 44 S HN 0.333 nan 8.310 nan 0.000 0.497 45 W N 1.003 122.305 121.300 0.002 0.000 2.714 45 W HA 0.432 5.087 4.660 -0.007 0.000 0.353 45 W C 1.605 178.227 176.519 0.171 0.000 0.999 45 W CA 0.011 57.417 57.345 0.101 0.000 1.629 45 W CB 0.051 29.557 29.460 0.077 0.000 1.106 45 W HN 0.349 nan 8.180 nan 0.000 0.545 46 G N 0.972 109.899 108.800 0.213 0.000 2.674 46 G HA2 -0.393 3.572 3.960 0.009 0.000 0.236 46 G HA3 -0.393 3.572 3.960 0.009 0.000 0.236 46 G C -0.104 174.903 174.900 0.177 0.000 1.178 46 G CA 1.107 46.301 45.100 0.157 0.000 0.721 46 G HN 0.315 nan 8.290 nan 0.000 0.515 47 D N -1.593 118.968 120.400 0.269 0.000 2.964 47 D HA 0.546 5.191 4.640 0.009 0.000 0.234 47 D C 1.027 177.479 176.300 0.252 0.000 1.223 47 D CA -0.283 53.852 54.000 0.225 0.000 0.889 47 D CB 1.093 42.011 40.800 0.198 0.000 1.609 47 D HN -0.003 nan 8.370 nan 0.000 0.523 48 K N 2.468 122.963 120.400 0.158 0.000 2.026 48 K HA -0.151 4.174 4.320 0.009 0.000 0.208 48 K C 0.424 177.077 176.600 0.088 0.000 1.048 48 K CA 1.529 57.874 56.287 0.097 0.000 0.929 48 K CB -0.011 32.508 32.500 0.031 0.000 0.713 48 K HN 0.538 nan 8.250 nan 0.000 0.439 49 D N -0.440 120.018 120.400 0.097 0.000 2.178 49 D HA -0.152 4.494 4.640 0.009 0.000 0.202 49 D C 1.704 178.062 176.300 0.097 0.000 0.974 49 D CA 0.781 54.822 54.000 0.069 0.000 0.841 49 D CB -0.293 40.554 40.800 0.077 0.000 0.953 49 D HN 0.366 nan 8.370 nan 0.000 0.478 50 Y N -0.203 120.129 120.300 0.053 0.000 2.200 50 Y HA -0.313 4.239 4.550 0.003 0.000 0.290 50 Y C 2.344 178.263 175.900 0.031 0.000 1.137 50 Y CA 1.107 59.248 58.100 0.067 0.000 1.163 50 Y CB -0.142 38.400 38.460 0.136 0.000 0.988 50 Y HN -0.072 nan 8.280 nan 0.000 0.518 51 Y N 0.796 120.974 120.300 -0.203 0.000 2.145 51 Y HA -0.272 4.281 4.550 0.005 0.000 0.286 51 Y C 1.943 177.538 175.900 -0.507 0.000 1.145 51 Y CA 1.801 59.569 58.100 -0.552 0.000 1.148 51 Y CB -0.722 37.458 38.460 -0.467 0.000 0.981 51 Y HN 0.155 nan 8.280 nan 0.000 0.507 52 L N -0.088 120.863 121.223 -0.453 0.000 2.131 52 L HA -0.214 4.131 4.340 0.009 0.000 0.210 52 L C 2.681 179.324 176.870 -0.377 0.000 1.092 52 L CA 1.638 56.200 54.840 -0.463 0.000 0.759 52 L CB -0.895 41.019 42.059 -0.241 0.000 0.903 52 L HN 0.391 nan 8.230 nan 0.000 0.435 53 S N -0.304 115.221 115.700 -0.293 0.000 2.406 53 S HA -0.100 4.375 4.470 0.009 0.000 0.228 53 S C 1.941 176.363 174.600 -0.297 0.000 1.020 53 S CA 0.494 58.565 58.200 -0.216 0.000 0.965 53 S CB -0.318 62.821 63.200 -0.103 0.000 0.798 53 S HN 0.216 nan 8.310 nan 0.000 0.488 54 I N 2.103 122.382 120.570 -0.486 0.000 2.252 54 I HA -0.056 4.119 4.170 0.009 0.000 0.245 54 I C 2.462 178.324 176.117 -0.425 0.000 1.102 54 I CA 0.962 61.965 61.300 -0.494 0.000 1.385 54 I CB -1.319 36.243 38.000 -0.730 0.000 1.064 54 I HN 0.345 nan 8.210 nan 0.000 0.414 55 L N 0.255 121.155 121.223 -0.538 0.000 2.017 55 L HA -0.218 4.127 4.340 0.009 0.000 0.208 55 L C 2.584 179.327 176.870 -0.212 0.000 1.073 55 L CA 1.444 56.056 54.840 -0.380 0.000 0.745 55 L CB -0.657 41.135 42.059 -0.445 0.000 0.894 55 L HN 0.187 nan 8.230 nan 0.000 0.432 56 K N 0.253 120.531 120.400 -0.203 0.000 2.147 56 K HA -0.226 4.100 4.320 0.009 0.000 0.205 56 K C 2.177 178.723 176.600 -0.089 0.000 1.049 56 K CA 1.255 57.474 56.287 -0.114 0.000 0.936 56 K CB -0.005 32.435 32.500 -0.099 0.000 0.722 56 K HN 0.144 nan 8.250 nan 0.000 0.446 57 K N 0.715 121.046 120.400 -0.115 0.000 2.288 57 K HA -0.083 4.242 4.320 0.009 0.000 0.201 57 K C 0.639 177.201 176.600 -0.064 0.000 1.048 57 K CA 1.188 57.428 56.287 -0.079 0.000 0.956 57 K CB 0.089 32.538 32.500 -0.085 0.000 0.746 57 K HN 0.127 nan 8.250 nan 0.000 0.461 58 N N -0.569 118.082 118.700 -0.082 0.000 2.276 58 N HA 0.087 4.832 4.740 0.009 0.000 0.212 58 N C 0.029 175.524 175.510 -0.024 0.000 1.127 58 N CA 0.401 53.419 53.050 -0.053 0.000 0.834 58 N CB 1.102 39.546 38.487 -0.073 0.000 1.014 58 N HN 0.333 nan 8.380 nan 0.000 0.491 59 G N 0.542 109.327 108.800 -0.024 0.000 2.136 59 G HA2 -0.260 3.705 3.960 0.009 0.000 0.242 59 G HA3 -0.260 3.705 3.960 0.009 0.000 0.242 59 G C -0.232 174.674 174.900 0.009 0.000 0.989 59 G CA -0.106 44.992 45.100 -0.004 0.000 0.682 59 G HN 0.209 nan 8.290 nan 0.000 0.522 60 L N -0.335 120.890 121.223 0.004 0.000 2.329 60 L HA 0.603 4.948 4.340 0.009 0.000 0.279 60 L C 0.217 177.105 176.870 0.031 0.000 1.014 60 L CA -1.032 53.826 54.840 0.031 0.000 0.814 60 L CB 1.803 43.893 42.059 0.052 0.000 1.257 60 L HN 0.072 nan 8.230 nan 0.000 0.424 61 Q N 4.646 124.501 119.800 0.091 0.000 2.322 61 Q HA 0.346 4.691 4.340 0.009 0.000 0.256 61 Q C -2.368 173.774 176.000 0.237 0.000 0.960 61 Q CA -1.369 54.532 55.803 0.164 0.000 0.934 61 Q CB 1.252 30.128 28.738 0.231 0.000 1.200 61 Q HN 0.277 nan 8.270 nan 0.000 0.435 62 P HA 0.390 nan 4.420 nan 0.000 0.287 62 P C -1.483 175.617 177.300 -0.334 0.000 1.279 62 P CA -0.802 62.242 63.100 -0.093 0.000 0.867 62 P CB 1.533 33.128 31.700 -0.176 0.000 1.127 63 L N 2.284 123.158 121.223 -0.580 0.000 2.441 63 L HA 0.456 4.801 4.340 0.009 0.000 0.270 63 L C -1.190 175.427 176.870 -0.423 0.000 0.973 63 L CA -0.603 53.765 54.840 -0.786 0.000 0.842 63 L CB 1.324 42.326 42.059 -1.762 0.000 1.239 63 L HN 0.404 nan 8.230 nan 0.000 0.406 64 H N 6.463 125.319 119.070 -0.357 0.000 2.594 64 H HA 0.604 5.166 4.556 0.011 0.000 0.304 64 H C -1.096 174.097 175.328 -0.226 0.000 1.068 64 H CA -0.676 55.224 56.048 -0.247 0.000 1.308 64 H CB 0.693 30.364 29.762 -0.153 0.000 1.409 64 H HN 0.473 nan 8.280 nan 0.000 0.460 65 I N 8.575 128.947 120.570 -0.329 0.000 2.623 65 I HA 0.209 4.384 4.170 0.009 0.000 0.275 65 I C -2.600 173.307 176.117 -0.350 0.000 1.108 65 I CA -2.226 58.865 61.300 -0.349 0.000 1.120 65 I CB 1.099 38.956 38.000 -0.239 0.000 1.249 65 I HN 0.485 nan 8.210 nan 0.000 0.500 66 P HA 0.241 nan 4.420 nan 0.000 0.262 66 P C -0.370 176.831 177.300 -0.166 0.000 1.199 66 P CA 0.450 63.366 63.100 -0.306 0.000 0.763 66 P CB 0.522 32.030 31.700 -0.320 0.000 0.790 67 I N 6.145 126.643 120.570 -0.121 0.000 2.466 67 I HA 0.330 4.506 4.170 0.009 0.000 0.289 67 I C -2.341 173.739 176.117 -0.061 0.000 1.026 67 I CA -3.005 58.236 61.300 -0.099 0.000 1.078 67 I CB 2.505 40.432 38.000 -0.122 0.000 1.249 67 I HN 0.070 nan 8.210 nan 0.000 0.429 68 P HA 0.032 nan 4.420 nan 0.000 0.268 68 P C -0.765 176.542 177.300 0.011 0.000 1.205 68 P CA -0.179 62.937 63.100 0.027 0.000 0.771 68 P CB 0.443 32.168 31.700 0.041 0.000 0.858 69 D N 2.105 122.533 120.400 0.046 0.000 2.533 69 D HA 0.161 4.806 4.640 0.009 0.000 0.236 69 D C 1.521 177.831 176.300 0.018 0.000 1.137 69 D CA 2.195 56.213 54.000 0.030 0.000 0.867 69 D CB -0.163 40.683 40.800 0.076 0.000 1.170 69 D HN 0.640 nan 8.370 nan 0.000 0.474 70 G N 2.003 110.798 108.800 -0.007 0.000 2.212 70 G HA2 -0.197 3.769 3.960 0.009 0.000 0.266 70 G HA3 -0.197 3.769 3.960 0.009 0.000 0.266 70 G C 0.714 175.596 174.900 -0.030 0.000 0.978 70 G CA 0.467 45.557 45.100 -0.016 0.000 0.632 70 G HN 0.894 nan 8.290 nan 0.000 0.537 71 G N -1.199 107.575 108.800 -0.043 0.000 2.583 71 G HA2 0.845 4.810 3.960 0.009 0.000 0.280 71 G HA3 0.845 4.810 3.960 0.009 0.000 0.280 71 G C 0.026 174.835 174.900 -0.152 0.000 1.376 71 G CA 0.501 45.557 45.100 -0.073 0.000 1.043 71 G HN 1.619 nan 8.290 nan 0.000 0.538 72 V N -3.118 116.660 119.914 -0.226 0.000 3.102 72 V HA 0.806 4.931 4.120 0.009 0.000 0.312 72 V C -2.593 173.263 176.094 -0.396 0.000 1.135 72 V CA -2.211 59.811 62.300 -0.464 0.000 1.022 72 V CB 1.940 33.298 31.823 -0.776 0.000 1.056 72 V HN 0.707 nan 8.190 nan 0.000 0.436 73 P HA 0.240 nan 4.420 nan 0.000 0.272 73 P C 0.091 177.316 177.300 -0.125 0.000 1.223 73 P CA 0.209 63.179 63.100 -0.215 0.000 0.784 73 P CB 1.105 32.744 31.700 -0.101 0.000 0.923 74 S N 0.806 116.499 115.700 -0.012 0.000 2.608 74 S HA 0.059 4.534 4.470 0.009 0.000 0.261 74 S C 0.899 175.611 174.600 0.187 0.000 1.314 74 S CA -0.211 58.031 58.200 0.070 0.000 0.992 74 S CB 0.078 63.315 63.200 0.061 0.000 0.935 74 S HN 0.359 nan 8.310 nan 0.000 0.564 75 D N 1.105 121.670 120.400 0.274 0.000 2.144 75 D HA -0.091 4.554 4.640 0.009 0.000 0.199 75 D C 2.343 178.902 176.300 0.433 0.000 0.984 75 D CA 1.843 56.137 54.000 0.491 0.000 0.834 75 D CB -0.680 40.410 40.800 0.484 0.000 0.955 75 D HN 0.705 nan 8.370 nan 0.000 0.465 76 S N 0.157 116.009 115.700 0.254 0.000 2.368 76 S HA -0.185 4.291 4.470 0.009 0.000 0.224 76 S C 1.918 176.599 174.600 0.134 0.000 1.029 76 S CA 0.821 59.131 58.200 0.183 0.000 0.988 76 S CB -0.444 62.822 63.200 0.109 0.000 0.838 76 S HN 0.266 nan 8.310 nan 0.000 0.462 77 Q N -0.336 119.527 119.800 0.105 0.000 2.124 77 Q HA -0.011 4.334 4.340 0.009 0.000 0.202 77 Q C 1.899 177.938 176.000 0.065 0.000 0.977 77 Q CA 1.423 57.252 55.803 0.044 0.000 0.850 77 Q CB -0.331 28.409 28.738 0.004 0.000 0.901 77 Q HN 0.646 nan 8.270 nan 0.000 0.429 78 F N 0.962 120.880 119.950 -0.054 0.000 2.171 78 F HA -0.184 4.348 4.527 0.008 0.000 0.300 78 F C 1.846 177.541 175.800 -0.175 0.000 1.090 78 F CA 0.755 58.663 58.000 -0.153 0.000 1.293 78 F CB -0.143 38.697 39.000 -0.268 0.000 1.013 78 F HN 0.037 nan 8.300 nan 0.000 0.486 79 L N -0.173 121.025 121.223 -0.043 0.000 2.056 79 L HA -0.167 4.178 4.340 0.009 0.000 0.207 79 L C 2.295 179.109 176.870 -0.093 0.000 1.078 79 L CA 2.359 57.182 54.840 -0.027 0.000 0.749 79 L CB -1.155 41.023 42.059 0.198 0.000 0.901 79 L HN 0.128 nan 8.230 nan 0.000 0.433 80 T N -0.307 114.219 114.554 -0.047 0.000 2.737 80 T HA -0.140 4.215 4.350 0.009 0.000 0.265 80 T C 1.985 176.654 174.700 -0.052 0.000 1.038 80 T CA 1.867 63.944 62.100 -0.038 0.000 1.144 80 T CB -0.335 68.509 68.868 -0.041 0.000 0.866 80 T HN 0.266 nan 8.240 nan 0.000 0.434 81 I N 0.810 121.314 120.570 -0.110 0.000 2.163 81 I HA -0.207 3.968 4.170 0.009 0.000 0.243 81 I C 2.535 178.601 176.117 -0.085 0.000 1.085 81 I CA 1.190 62.433 61.300 -0.095 0.000 1.347 81 I CB -0.276 37.655 38.000 -0.115 0.000 1.044 81 I HN 0.213 nan 8.210 nan 0.000 0.408 82 M N -0.005 119.405 119.600 -0.317 0.000 2.254 82 M HA -0.174 4.311 4.480 0.009 0.000 0.265 82 M C 2.258 178.465 176.300 -0.155 0.000 1.066 82 M CA 1.492 56.609 55.300 -0.305 0.000 1.123 82 M CB -1.058 31.171 32.600 -0.619 0.000 1.388 82 M HN 0.191 nan 8.290 nan 0.000 0.425 83 K N -0.291 120.032 120.400 -0.129 0.000 2.057 83 K HA -0.216 4.110 4.320 0.009 0.000 0.207 83 K C 2.170 178.776 176.600 0.009 0.000 1.049 83 K CA 1.266 57.496 56.287 -0.095 0.000 0.931 83 K CB -0.272 32.194 32.500 -0.057 0.000 0.714 83 K HN 0.481 nan 8.250 nan 0.000 0.440 84 W N 1.704 122.937 121.300 -0.113 0.000 2.354 84 W HA -0.224 4.439 4.660 0.006 0.000 0.315 84 W C 1.438 177.919 176.519 -0.063 0.000 1.206 84 W CA 1.146 58.442 57.345 -0.081 0.000 1.290 84 W CB -0.510 28.899 29.460 -0.085 0.000 1.152 84 W HN 0.071 nan 8.180 nan 0.000 0.489 85 L N 0.686 121.950 121.223 0.068 0.000 2.127 85 L HA -0.266 4.079 4.340 0.009 0.000 0.211 85 L C 2.385 179.245 176.870 -0.017 0.000 1.089 85 L CA 0.913 55.735 54.840 -0.029 0.000 0.757 85 L CB -0.852 41.272 42.059 0.108 0.000 0.899 85 L HN 0.007 nan 8.230 nan 0.000 0.434 86 L N -0.810 120.418 121.223 0.008 0.000 2.492 86 L HA -0.037 4.308 4.340 0.009 0.000 0.223 86 L C 2.689 179.546 176.870 -0.022 0.000 1.132 86 L CA 1.271 56.131 54.840 0.034 0.000 0.850 86 L CB -0.757 41.305 42.059 0.005 0.000 0.966 86 L HN 0.261 nan 8.230 nan 0.000 0.454 87 S N -1.425 114.208 115.700 -0.110 0.000 2.402 87 S HA -0.019 4.456 4.470 0.009 0.000 0.229 87 S C 0.646 175.163 174.600 -0.139 0.000 1.021 87 S CA 0.636 58.764 58.200 -0.121 0.000 0.974 87 S CB -0.068 63.026 63.200 -0.177 0.000 0.800 87 S HN 0.370 nan 8.310 nan 0.000 0.484 88 E N 0.090 120.172 120.200 -0.198 0.000 2.263 88 E HA 0.356 4.711 4.350 0.009 0.000 0.268 88 E C -0.472 176.053 176.600 -0.126 0.000 0.884 88 E CA -0.376 55.923 56.400 -0.169 0.000 0.766 88 E CB 2.061 31.614 29.700 -0.245 0.000 1.196 88 E HN 0.199 nan 8.360 nan 0.000 0.416 89 K N 1.269 121.631 120.400 -0.064 0.000 2.262 89 K HA 0.052 4.377 4.320 0.009 0.000 0.200 89 K C 0.049 176.621 176.600 -0.046 0.000 1.049 89 K CA 0.641 56.914 56.287 -0.023 0.000 0.979 89 K CB 0.507 33.015 32.500 0.013 0.000 0.773 89 K HN 0.396 nan 8.250 nan 0.000 0.474 90 E N -0.073 120.087 120.200 -0.066 0.000 2.313 90 E HA 0.164 4.519 4.350 0.009 0.000 0.276 90 E C 0.012 176.584 176.600 -0.047 0.000 1.031 90 E CA 0.088 56.445 56.400 -0.071 0.000 0.857 90 E CB 1.069 30.726 29.700 -0.073 0.000 1.040 90 E HN 0.388 nan 8.360 nan 0.000 0.408 91 G N 3.351 112.146 108.800 -0.009 0.000 2.323 91 G HA2 -0.268 3.697 3.960 0.009 0.000 0.292 91 G HA3 -0.268 3.697 3.960 0.009 0.000 0.292 91 G C -0.235 174.737 174.900 0.121 0.000 1.040 91 G CA -0.174 45.011 45.100 0.142 0.000 0.942 91 G HN 0.513 nan 8.290 nan 0.000 0.506 92 N N -0.440 118.307 118.700 0.080 0.000 2.444 92 N HA 0.480 5.226 4.740 0.009 0.000 0.271 92 N C -0.262 175.192 175.510 -0.094 0.000 1.069 92 N CA -0.172 52.858 53.050 -0.033 0.000 0.965 92 N CB 1.817 40.229 38.487 -0.124 0.000 1.092 92 N HN 0.344 nan 8.380 nan 0.000 0.476 93 L N 3.172 124.284 121.223 -0.185 0.000 2.362 93 L HA 0.514 4.859 4.340 0.009 0.000 0.275 93 L C -1.094 175.600 176.870 -0.293 0.000 0.998 93 L CA -0.684 53.920 54.840 -0.393 0.000 0.820 93 L CB 1.829 43.500 42.059 -0.645 0.000 1.270 93 L HN 0.154 nan 8.230 nan 0.000 0.415 94 V N 4.551 124.275 119.914 -0.317 0.000 2.495 94 V HA 0.612 4.737 4.120 0.009 0.000 0.298 94 V C -0.937 175.026 176.094 -0.219 0.000 1.031 94 V CA -0.502 61.663 62.300 -0.224 0.000 0.871 94 V CB 1.492 33.217 31.823 -0.163 0.000 0.988 94 V HN 1.023 nan 8.190 nan 0.000 0.432 95 H N 2.562 121.500 119.070 -0.221 0.000 2.961 95 H HA 0.834 5.397 4.556 0.011 0.000 0.371 95 H C -0.245 175.025 175.328 -0.098 0.000 1.190 95 H CA -0.367 55.574 56.048 -0.178 0.000 1.138 95 H CB 1.478 31.125 29.762 -0.191 0.000 1.816 95 H HN 0.782 nan 8.280 nan 0.000 0.551 96 C N 0.680 120.017 119.300 0.062 0.000 4.212 96 C HA 0.639 5.104 4.460 0.009 0.000 0.235 96 C C 1.369 176.421 174.990 0.104 0.000 3.607 96 C CA 0.136 59.150 59.018 -0.006 0.000 1.820 96 C CB 0.233 27.946 27.740 -0.045 0.000 4.340 96 C HN 0.613 nan 8.230 nan 0.000 0.498 97 V N 1.326 121.239 119.914 -0.002 0.000 2.341 97 V HA 0.234 4.359 4.120 0.009 0.000 0.240 97 V C 2.537 178.623 176.094 -0.013 0.000 1.035 97 V CA 2.464 64.744 62.300 -0.032 0.000 1.033 97 V CB -1.123 30.651 31.823 -0.081 0.000 0.678 97 V HN 1.054 nan 8.190 nan 0.000 0.464 98 G N -1.494 107.310 108.800 0.007 0.000 2.796 98 G HA2 0.361 4.326 3.960 0.009 0.000 0.210 98 G HA3 0.361 4.326 3.960 0.009 0.000 0.210 98 G C 1.216 176.150 174.900 0.058 0.000 1.146 98 G CA 0.734 45.849 45.100 0.025 0.000 0.779 98 G HN 1.009 nan 8.290 nan 0.000 0.535 99 G N -0.086 108.754 108.800 0.066 0.000 2.143 99 G HA2 -0.282 3.683 3.960 0.009 0.000 0.248 99 G HA3 -0.282 3.683 3.960 0.009 0.000 0.248 99 G C 0.919 175.908 174.900 0.149 0.000 0.991 99 G CA 0.694 45.862 45.100 0.114 0.000 0.689 99 G HN 0.436 nan 8.290 nan 0.000 0.522 100 I N -0.470 120.144 120.570 0.075 0.000 3.341 100 I HA 0.262 4.438 4.170 0.009 0.000 0.243 100 I C 2.784 178.918 176.117 0.029 0.000 1.094 100 I CA 0.929 62.255 61.300 0.044 0.000 1.507 100 I CB -0.681 37.327 38.000 0.014 0.000 1.441 100 I HN 0.134 nan 8.210 nan 0.000 0.465 101 G N 0.891 109.698 108.800 0.012 0.000 2.556 101 G HA2 -0.149 3.816 3.960 0.009 0.000 0.215 101 G HA3 -0.149 3.816 3.960 0.009 0.000 0.215 101 G C 1.714 176.612 174.900 -0.002 0.000 1.258 101 G CA 0.452 45.552 45.100 -0.000 0.000 0.811 101 G HN 0.140 nan 8.290 nan 0.000 0.557 102 R N -0.382 120.108 120.500 -0.017 0.000 2.073 102 R HA -0.041 4.305 4.340 0.009 0.000 0.234 102 R C 2.935 179.223 176.300 -0.020 0.000 1.134 102 R CA 1.836 57.912 56.100 -0.039 0.000 0.952 102 R CB -0.783 29.480 30.300 -0.061 0.000 0.850 102 R HN 0.307 nan 8.270 nan 0.000 0.433 103 T N -0.177 114.376 114.554 -0.000 0.000 2.708 103 T HA -0.118 4.237 4.350 0.009 0.000 0.266 103 T C 1.892 176.631 174.700 0.065 0.000 1.037 103 T CA 1.504 63.612 62.100 0.015 0.000 1.146 103 T CB -0.575 68.313 68.868 0.032 0.000 0.865 103 T HN 0.552 nan 8.240 nan 0.000 0.435 104 G N 0.966 109.819 108.800 0.088 0.000 2.442 104 G HA2 -0.228 3.737 3.960 0.009 0.000 0.219 104 G HA3 -0.228 3.737 3.960 0.009 0.000 0.219 104 G C 1.700 176.656 174.900 0.095 0.000 1.141 104 G CA 1.501 46.662 45.100 0.101 0.000 0.763 104 G HN 0.458 nan 8.290 nan 0.000 0.554 105 T N 1.552 116.150 114.554 0.074 0.000 2.737 105 T HA -0.045 4.310 4.350 0.009 0.000 0.265 105 T C 2.347 177.140 174.700 0.154 0.000 1.038 105 T CA 0.798 62.959 62.100 0.101 0.000 1.144 105 T CB -0.058 68.833 68.868 0.038 0.000 0.866 105 T HN 0.086 nan 8.240 nan 0.000 0.434 106 I N 1.198 121.839 120.570 0.119 0.000 2.226 106 I HA -0.053 4.122 4.170 0.009 0.000 0.245 106 I C 2.324 178.557 176.117 0.194 0.000 1.100 106 I CA 1.123 62.527 61.300 0.174 0.000 1.374 106 I CB -1.312 36.742 38.000 0.089 0.000 1.057 106 I HN 0.269 nan 8.210 nan 0.000 0.413 107 L N 0.595 121.902 121.223 0.141 0.000 2.017 107 L HA -0.181 4.165 4.340 0.009 0.000 0.208 107 L C 2.802 179.801 176.870 0.214 0.000 1.073 107 L CA 1.437 56.370 54.840 0.154 0.000 0.745 107 L CB -0.721 41.420 42.059 0.136 0.000 0.894 107 L HN 0.179 nan 8.230 nan 0.000 0.432 108 A N -0.665 122.263 122.820 0.180 0.000 1.902 108 A HA -0.197 4.129 4.320 0.009 0.000 0.217 108 A C 2.497 180.186 177.584 0.176 0.000 1.181 108 A CA 2.076 54.209 52.037 0.160 0.000 0.623 108 A CB -0.608 18.467 19.000 0.125 0.000 0.818 108 A HN 0.383 nan 8.150 nan 0.000 0.443 109 S N -1.738 114.094 115.700 0.220 0.000 2.382 109 S HA -0.173 4.303 4.470 0.009 0.000 0.228 109 S C 1.793 176.544 174.600 0.251 0.000 1.027 109 S CA 1.475 59.820 58.200 0.241 0.000 0.991 109 S CB -0.545 62.905 63.200 0.417 0.000 0.823 109 S HN 0.704 nan 8.310 nan 0.000 0.469 110 Y N 2.315 122.697 120.300 0.136 0.000 2.145 110 Y HA -0.116 4.441 4.550 0.010 0.000 0.286 110 Y C 1.893 177.838 175.900 0.074 0.000 1.145 110 Y CA 1.359 59.508 58.100 0.082 0.000 1.148 110 Y CB -0.452 38.048 38.460 0.066 0.000 0.981 110 Y HN 0.136 nan 8.280 nan 0.000 0.507 111 L N -0.383 120.950 121.223 0.183 0.000 2.046 111 L HA -0.262 4.084 4.340 0.009 0.000 0.208 111 L C 2.463 179.337 176.870 0.007 0.000 1.077 111 L CA 1.551 56.439 54.840 0.080 0.000 0.747 111 L CB -0.669 41.474 42.059 0.140 0.000 0.896 111 L HN 0.298 nan 8.230 nan 0.000 0.432 112 I N -0.196 120.398 120.570 0.041 0.000 2.127 112 I HA -0.344 3.831 4.170 0.009 0.000 0.241 112 I C 2.473 178.595 176.117 0.008 0.000 1.075 112 I CA 1.574 62.892 61.300 0.029 0.000 1.334 112 I CB -0.271 37.754 38.000 0.041 0.000 1.040 112 I HN 0.242 nan 8.210 nan 0.000 0.405 113 L N 0.078 121.297 121.223 -0.007 0.000 2.027 113 L HA -0.169 4.177 4.340 0.009 0.000 0.206 113 L C 2.811 179.631 176.870 -0.082 0.000 1.074 113 L CA 1.999 56.829 54.840 -0.016 0.000 0.745 113 L CB -1.020 41.028 42.059 -0.017 0.000 0.898 113 L HN 0.422 nan 8.230 nan 0.000 0.433 114 T N -3.850 110.569 114.554 -0.226 0.000 2.985 114 T HA -0.079 4.276 4.350 0.009 0.000 0.266 114 T C 1.436 176.064 174.700 -0.121 0.000 1.076 114 T CA 0.842 62.798 62.100 -0.240 0.000 1.135 114 T CB 0.019 68.576 68.868 -0.518 0.000 0.890 114 T HN 0.332 nan 8.240 nan 0.000 0.480 115 E N 0.160 120.310 120.200 -0.083 0.000 2.562 115 E HA 0.383 4.738 4.350 0.009 0.000 0.214 115 E C 1.177 177.770 176.600 -0.011 0.000 0.979 115 E CA 0.025 56.406 56.400 -0.032 0.000 1.002 115 E CB 0.580 30.274 29.700 -0.009 0.000 1.048 115 E HN 0.551 nan 8.360 nan 0.000 0.488 116 G N 2.062 110.857 108.800 -0.008 0.000 2.179 116 G HA2 -0.302 3.663 3.960 0.009 0.000 0.257 116 G HA3 -0.302 3.663 3.960 0.009 0.000 0.257 116 G C 0.220 175.127 174.900 0.013 0.000 1.010 116 G CA 0.136 45.240 45.100 0.007 0.000 0.736 116 G HN 0.173 nan 8.290 nan 0.000 0.513 117 L N 0.107 121.339 121.223 0.015 0.000 2.461 117 L HA 0.257 4.602 4.340 0.009 0.000 0.272 117 L C 1.138 178.021 176.870 0.023 0.000 1.197 117 L CA -0.144 54.710 54.840 0.022 0.000 0.836 117 L CB 0.371 42.449 42.059 0.032 0.000 1.105 117 L HN 0.294 nan 8.230 nan 0.000 0.477 118 E N 0.928 121.141 120.200 0.021 0.000 2.373 118 E HA -0.018 4.337 4.350 0.009 0.000 0.263 118 E C 0.828 177.441 176.600 0.023 0.000 1.073 118 E CA -0.342 56.069 56.400 0.019 0.000 0.894 118 E CB 1.698 31.408 29.700 0.017 0.000 1.008 118 E HN 0.465 nan 8.360 nan 0.000 0.420 119 V N 2.999 122.925 119.914 0.019 0.000 2.313 119 V HA -0.321 3.804 4.120 0.009 0.000 0.253 119 V C 2.293 178.406 176.094 0.032 0.000 1.070 119 V CA 2.691 65.004 62.300 0.023 0.000 1.057 119 V CB -0.473 31.359 31.823 0.015 0.000 0.653 119 V HN 0.813 nan 8.190 nan 0.000 0.450 120 E N -0.461 119.756 120.200 0.028 0.000 2.150 120 E HA -0.154 4.201 4.350 0.009 0.000 0.193 120 E C 2.120 178.739 176.600 0.032 0.000 0.985 120 E CA 1.776 58.194 56.400 0.030 0.000 0.814 120 E CB -0.733 28.982 29.700 0.026 0.000 0.752 120 E HN 0.635 nan 8.360 nan 0.000 0.466 121 S N 1.581 117.300 115.700 0.031 0.000 2.368 121 S HA 0.028 4.503 4.470 0.009 0.000 0.224 121 S C 2.204 176.829 174.600 0.042 0.000 1.029 121 S CA 1.126 59.346 58.200 0.033 0.000 0.988 121 S CB -0.318 62.900 63.200 0.030 0.000 0.838 121 S HN 0.548 nan 8.310 nan 0.000 0.462 122 A N 1.528 124.376 122.820 0.047 0.000 1.902 122 A HA -0.053 4.272 4.320 0.009 0.000 0.217 122 A C 2.074 179.698 177.584 0.065 0.000 1.181 122 A CA 1.208 53.283 52.037 0.063 0.000 0.623 122 A CB -0.709 18.331 19.000 0.066 0.000 0.818 122 A HN 0.481 nan 8.150 nan 0.000 0.443 123 I N -0.617 119.986 120.570 0.055 0.000 2.202 123 I HA -0.219 3.957 4.170 0.009 0.000 0.242 123 I C 2.293 178.433 176.117 0.038 0.000 1.091 123 I CA 1.858 63.188 61.300 0.050 0.000 1.368 123 I CB -0.404 37.624 38.000 0.046 0.000 1.058 123 I HN 0.396 nan 8.210 nan 0.000 0.410 124 D N 0.775 121.195 120.400 0.034 0.000 2.144 124 D HA -0.215 4.430 4.640 0.009 0.000 0.199 124 D C 2.106 178.422 176.300 0.027 0.000 0.984 124 D CA 1.208 55.223 54.000 0.025 0.000 0.834 124 D CB 0.132 40.947 40.800 0.025 0.000 0.955 124 D HN 0.163 nan 8.370 nan 0.000 0.465 125 E N -0.069 120.155 120.200 0.041 0.000 2.058 125 E HA -0.141 4.214 4.350 0.009 0.000 0.194 125 E C 2.425 179.056 176.600 0.052 0.000 0.997 125 E CA 0.930 57.361 56.400 0.052 0.000 0.801 125 E CB -0.356 29.386 29.700 0.071 0.000 0.746 125 E HN 0.296 nan 8.360 nan 0.000 0.450 126 V N 1.152 121.100 119.914 0.056 0.000 2.453 126 V HA -0.174 3.951 4.120 0.009 0.000 0.247 126 V C 2.326 178.402 176.094 -0.029 0.000 1.048 126 V CA 1.451 63.779 62.300 0.046 0.000 1.049 126 V CB -0.481 31.388 31.823 0.076 0.000 0.672 126 V HN 0.156 nan 8.190 nan 0.000 0.457 127 R N -0.239 120.248 120.500 -0.021 0.000 2.189 127 R HA -0.005 4.340 4.340 0.009 0.000 0.223 127 R C 2.184 178.448 176.300 -0.059 0.000 1.092 127 R CA 0.973 57.043 56.100 -0.050 0.000 0.989 127 R CB -0.331 29.956 30.300 -0.022 0.000 0.876 127 R HN 0.428 nan 8.270 nan 0.000 0.457 128 L N 0.467 121.671 121.223 -0.032 0.000 2.275 128 L HA -0.102 4.244 4.340 0.009 0.000 0.215 128 L C 2.019 178.864 176.870 -0.042 0.000 1.119 128 L CA 0.798 55.625 54.840 -0.022 0.000 0.790 128 L CB -0.004 42.059 42.059 0.006 0.000 0.919 128 L HN 0.141 nan 8.230 nan 0.000 0.443 129 V N -4.244 115.621 119.914 -0.082 0.000 3.570 129 V HA 0.243 4.368 4.120 0.009 0.000 0.257 129 V C 0.746 176.620 176.094 -0.367 0.000 1.272 129 V CA -0.255 61.970 62.300 -0.125 0.000 1.079 129 V CB 0.236 32.053 31.823 -0.010 0.000 0.829 129 V HN 0.264 nan 8.190 nan 0.000 0.454 130 R N 1.983 122.230 120.500 -0.422 0.000 2.576 130 R HA 0.576 4.921 4.340 0.009 0.000 0.283 130 R C -3.454 172.698 176.300 -0.247 0.000 1.493 130 R CA -2.641 53.135 56.100 -0.540 0.000 1.170 130 R CB 0.625 30.336 30.300 -0.982 0.000 1.189 130 R HN 0.200 nan 8.270 nan 0.000 0.542 131 P HA 0.179 nan 4.420 nan 0.000 0.264 131 P C 0.547 177.804 177.300 -0.072 0.000 1.193 131 P CA 1.302 64.348 63.100 -0.089 0.000 0.763 131 P CB 0.891 32.553 31.700 -0.064 0.000 0.810 132 G N 2.056 110.827 108.800 -0.048 0.000 2.199 132 G HA2 -0.218 3.747 3.960 0.009 0.000 0.254 132 G HA3 -0.218 3.747 3.960 0.009 0.000 0.254 132 G C 0.494 175.377 174.900 -0.029 0.000 0.982 132 G CA -0.052 45.027 45.100 -0.035 0.000 0.632 132 G HN 0.846 nan 8.290 nan 0.000 0.529 133 A N -0.007 122.791 122.820 -0.037 0.000 2.603 133 A HA 0.553 4.878 4.320 0.009 0.000 0.235 133 A C 1.421 179.009 177.584 0.007 0.000 1.035 133 A CA 1.250 53.280 52.037 -0.012 0.000 0.755 133 A CB 0.089 19.082 19.000 -0.012 0.000 0.954 133 A HN 2.058 nan 8.150 nan 0.000 0.511 134 V N 2.786 122.711 119.914 0.018 0.000 4.394 134 V HA -0.181 3.944 4.120 0.009 0.000 0.413 134 V C 1.136 177.229 176.094 -0.003 0.000 0.674 134 V CA 0.923 63.236 62.300 0.022 0.000 1.706 134 V CB -2.143 29.707 31.823 0.044 0.000 2.080 134 V HN 1.101 nan 8.190 nan 0.000 0.482 135 Q N 1.369 121.157 119.800 -0.021 0.000 2.089 135 Q HA 0.019 4.364 4.340 0.009 0.000 0.195 135 Q C 1.413 177.350 176.000 -0.105 0.000 0.963 135 Q CA 1.898 57.668 55.803 -0.054 0.000 0.834 135 Q CB 0.234 28.945 28.738 -0.045 0.000 0.906 135 Q HN 1.081 nan 8.270 nan 0.000 0.452 136 T N -3.145 111.358 114.554 -0.086 0.000 2.912 136 T HA 0.288 4.643 4.350 0.009 0.000 0.280 136 T C 0.995 175.663 174.700 -0.053 0.000 0.989 136 T CA -0.649 61.371 62.100 -0.133 0.000 0.995 136 T CB 0.478 69.308 68.868 -0.063 0.000 1.077 136 T HN 0.110 nan 8.240 nan 0.000 0.531 137 Y N -0.328 119.987 120.300 0.024 0.000 2.242 137 Y HA -0.054 4.501 4.550 0.009 0.000 0.291 137 Y C 2.885 178.808 175.900 0.038 0.000 1.137 137 Y CA 1.122 59.239 58.100 0.029 0.000 1.181 137 Y CB 0.006 38.480 38.460 0.024 0.000 0.989 137 Y HN 0.820 nan 8.280 nan 0.000 0.527 138 E N 0.608 120.920 120.200 0.186 0.000 2.110 138 E HA -0.265 4.090 4.350 0.009 0.000 0.193 138 E C 1.866 178.539 176.600 0.121 0.000 0.988 138 E CA 1.376 57.851 56.400 0.126 0.000 0.804 138 E CB -0.006 29.736 29.700 0.071 0.000 0.745 138 E HN 0.589 nan 8.360 nan 0.000 0.458 139 Q N 0.001 119.853 119.800 0.087 0.000 2.123 139 Q HA -0.139 4.206 4.340 0.009 0.000 0.199 139 Q C 2.044 178.146 176.000 0.169 0.000 0.966 139 Q CA 1.329 57.187 55.803 0.092 0.000 0.845 139 Q CB 0.051 28.807 28.738 0.030 0.000 0.907 139 Q HN 0.352 nan 8.270 nan 0.000 0.439 140 E N 0.458 120.745 120.200 0.144 0.000 2.072 140 E HA -0.151 4.204 4.350 0.009 0.000 0.191 140 E C 2.015 178.692 176.600 0.128 0.000 0.985 140 E CA 0.976 57.459 56.400 0.138 0.000 0.801 140 E CB -0.049 29.745 29.700 0.158 0.000 0.750 140 E HN 0.366 nan 8.360 nan 0.000 0.452 141 M N 0.066 119.751 119.600 0.142 0.000 2.086 141 M HA -0.139 4.347 4.480 0.009 0.000 0.261 141 M C 2.253 178.613 176.300 0.100 0.000 1.067 141 M CA 1.265 56.627 55.300 0.105 0.000 1.116 141 M CB -0.347 32.316 32.600 0.106 0.000 1.348 141 M HN 0.113 nan 8.290 nan 0.000 0.407 142 F N 1.582 121.528 119.950 -0.007 0.000 2.120 142 F HA -0.241 4.291 4.527 0.009 0.000 0.300 142 F C 1.872 177.629 175.800 -0.071 0.000 1.095 142 F CA 1.680 59.648 58.000 -0.053 0.000 1.249 142 F CB -0.319 38.628 39.000 -0.087 0.000 0.995 142 F HN -0.015 nan 8.300 nan 0.000 0.480 143 L N -0.514 120.679 121.223 -0.050 0.000 2.083 143 L HA -0.198 4.147 4.340 0.009 0.000 0.209 143 L C 2.415 179.205 176.870 -0.134 0.000 1.083 143 L CA 0.910 55.672 54.840 -0.131 0.000 0.752 143 L CB -0.813 41.267 42.059 0.035 0.000 0.899 143 L HN 0.289 nan 8.230 nan 0.000 0.433 144 L N 0.169 121.352 121.223 -0.066 0.000 2.093 144 L HA -0.177 4.168 4.340 0.009 0.000 0.208 144 L C 2.697 179.524 176.870 -0.072 0.000 1.085 144 L CA 1.586 56.399 54.840 -0.043 0.000 0.755 144 L CB -0.572 41.481 42.059 -0.011 0.000 0.904 144 L HN 0.111 nan 8.230 nan 0.000 0.435 145 R N -1.199 119.230 120.500 -0.118 0.000 2.096 145 R HA -0.118 4.228 4.340 0.009 0.000 0.235 145 R C 2.043 178.278 176.300 -0.108 0.000 1.127 145 R CA 1.712 57.746 56.100 -0.110 0.000 0.968 145 R CB -0.271 29.954 30.300 -0.124 0.000 0.861 145 R HN 0.327 nan 8.270 nan 0.000 0.440 146 V N 1.225 120.972 119.914 -0.278 0.000 2.343 146 V HA -0.241 3.884 4.120 0.009 0.000 0.247 146 V C 2.330 178.443 176.094 0.031 0.000 1.051 146 V CA 2.249 64.445 62.300 -0.172 0.000 1.036 146 V CB -0.577 30.974 31.823 -0.453 0.000 0.654 146 V HN 0.500 nan 8.190 nan 0.000 0.451 147 E N 0.407 120.594 120.200 -0.021 0.000 2.077 147 E HA -0.181 4.174 4.350 0.009 0.000 0.193 147 E C 2.277 178.897 176.600 0.033 0.000 0.989 147 E CA 1.402 57.814 56.400 0.019 0.000 0.800 147 E CB -0.441 29.260 29.700 0.003 0.000 0.746 147 E HN 0.572 nan 8.360 nan 0.000 0.452 148 G N 0.619 109.428 108.800 0.014 0.000 2.422 148 G HA2 -0.205 3.760 3.960 0.009 0.000 0.218 148 G HA3 -0.205 3.760 3.960 0.009 0.000 0.218 148 G C 1.389 176.297 174.900 0.013 0.000 1.146 148 G CA 0.710 45.815 45.100 0.007 0.000 0.769 148 G HN 0.226 nan 8.290 nan 0.000 0.547 149 M N -0.058 119.568 119.600 0.044 0.000 2.419 149 M HA 0.270 4.755 4.480 0.009 0.000 0.252 149 M C 2.013 178.384 176.300 0.119 0.000 1.143 149 M CA -0.297 54.998 55.300 -0.008 0.000 0.985 149 M CB 0.373 32.873 32.600 -0.165 0.000 1.489 149 M HN 0.178 nan 8.290 nan 0.000 0.484 150 R N 1.680 122.291 120.500 0.183 0.000 2.133 150 R HA -0.194 4.151 4.340 0.009 0.000 0.245 150 R C 1.853 178.259 176.300 0.178 0.000 1.137 150 R CA 1.830 58.064 56.100 0.223 0.000 0.947 150 R CB 0.080 30.456 30.300 0.127 0.000 0.865 150 R HN 0.145 nan 8.270 nan 0.000 0.437 151 K N 0.045 120.498 120.400 0.088 0.000 2.057 151 K HA -0.106 4.219 4.320 0.009 0.000 0.207 151 K C 2.179 178.810 176.600 0.051 0.000 1.049 151 K CA 1.533 57.858 56.287 0.064 0.000 0.931 151 K CB -0.615 31.901 32.500 0.026 0.000 0.714 151 K HN 0.197 nan 8.250 nan 0.000 0.440 152 S N -0.151 115.537 115.700 -0.021 0.000 2.368 152 S HA -0.124 4.351 4.470 0.009 0.000 0.224 152 S C 1.870 176.421 174.600 -0.081 0.000 1.029 152 S CA 0.799 58.929 58.200 -0.116 0.000 0.988 152 S CB -0.240 62.797 63.200 -0.272 0.000 0.838 152 S HN 0.442 nan 8.310 nan 0.000 0.462 153 W N 1.420 122.761 121.300 0.068 0.000 2.355 153 W HA 0.022 4.688 4.660 0.010 0.000 0.309 153 W C 2.198 178.751 176.519 0.057 0.000 1.206 153 W CA 0.526 57.923 57.345 0.087 0.000 1.284 153 W CB -0.356 29.196 29.460 0.153 0.000 1.145 153 W HN 0.273 nan 8.180 nan 0.000 0.502 154 L N 0.449 121.865 121.223 0.322 0.000 2.046 154 L HA -0.258 4.087 4.340 0.009 0.000 0.208 154 L C 2.632 179.675 176.870 0.288 0.000 1.077 154 L CA 1.372 56.387 54.840 0.291 0.000 0.747 154 L CB -0.981 41.230 42.059 0.253 0.000 0.896 154 L HN -0.008 nan 8.230 nan 0.000 0.432 155 K N 0.446 120.956 120.400 0.183 0.000 2.026 155 K HA -0.193 4.132 4.320 0.009 0.000 0.208 155 K C 1.793 178.466 176.600 0.123 0.000 1.048 155 K CA 1.605 57.973 56.287 0.135 0.000 0.929 155 K CB -0.068 32.469 32.500 0.062 0.000 0.713 155 K HN 0.352 nan 8.250 nan 0.000 0.439 156 N N 1.035 119.795 118.700 0.101 0.000 2.216 156 N HA -0.091 4.654 4.740 0.009 0.000 0.183 156 N C 2.020 177.574 175.510 0.074 0.000 1.017 156 N CA 0.993 54.094 53.050 0.084 0.000 0.861 156 N CB -0.163 38.374 38.487 0.083 0.000 0.986 156 N HN 0.270 nan 8.380 nan 0.000 0.428 157 I N -0.189 120.409 120.570 0.048 0.000 2.286 157 I HA -0.244 3.932 4.170 0.009 0.000 0.248 157 I C 0.818 176.759 176.117 -0.293 0.000 1.115 157 I CA 1.226 62.425 61.300 -0.167 0.000 1.392 157 I CB -0.160 37.629 38.000 -0.351 0.000 1.065 157 I HN 0.082 nan 8.210 nan 0.000 0.418 158 Y N 0.274 120.603 120.300 0.048 0.000 2.625 158 Y HA 0.229 4.784 4.550 0.009 0.000 0.285 158 Y C 1.037 176.952 175.900 0.025 0.000 1.168 158 Y CA -0.475 57.642 58.100 0.029 0.000 1.250 158 Y CB 0.006 38.478 38.460 0.020 0.000 1.130 158 Y HN -0.109 nan 8.280 nan 0.000 0.526 159 S N 3.199 118.971 115.700 0.119 0.000 2.466 159 S HA 0.026 4.501 4.470 0.009 0.000 0.286 159 S C 0.272 174.915 174.600 0.073 0.000 1.221 159 S CA -0.280 57.971 58.200 0.085 0.000 1.091 159 S CB -0.367 62.867 63.200 0.056 0.000 0.956 159 S HN 0.588 nan 8.310 nan 0.000 0.501 160 N N 1.345 120.087 118.700 0.071 0.000 3.038 160 N HA 0.374 5.119 4.740 0.009 0.000 0.307 160 N C -0.257 175.276 175.510 0.039 0.000 1.441 160 N CA -0.702 52.381 53.050 0.056 0.000 0.772 160 N CB 0.770 39.298 38.487 0.068 0.000 1.651 160 N HN 0.448 nan 8.380 nan 0.000 0.593 161 S N 0.000 115.719 115.700 0.032 0.000 2.498 161 S HA 0.000 4.475 4.470 0.009 0.000 0.327 161 S CA 0.000 58.214 58.200 0.023 0.000 1.107 161 S CB 0.000 63.212 63.200 0.020 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517