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 1ufr_1_C DATA FIRST_RESID 2 DATA SEQUENCE RFKAELXNAP EXRRALYRIA HEIVEANKGT EGLALVGIHT RGIPLAHRIA DATA SEQUENCE RFIAEFEGKE VPVGVLDITL XXXXXXXXXX XPQVRETRIP FDLTGKAIVL DATA SEQUENCE VDDVLYTGRT ARAALDALID LGRPRRIYLA VLVDRGHREL PIRADFVGKN DATA SEQUENCE VPTSRSEVVK VKVEEVDGED RVELWER 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.247 176.300 -0.088 0.000 0.893 2 R CA 0.000 56.211 56.100 0.185 0.000 0.921 2 R CB 0.000 30.591 30.300 0.485 0.000 0.687 3 F N 4.147 123.644 119.950 -0.756 0.000 2.608 3 F HA 0.032 4.558 4.527 -0.002 0.000 0.380 3 F C 1.414 176.840 175.800 -0.624 0.000 1.083 3 F CA 1.312 58.475 58.000 -1.395 0.000 1.266 3 F CB 0.710 38.914 39.000 -1.326 0.000 1.076 3 F HN 0.171 nan 8.300 nan 0.000 0.574 4 K N 4.235 123.832 120.400 -1.338 0.000 2.325 4 K HA 0.610 4.929 4.320 -0.002 0.000 0.203 4 K C -0.612 175.485 176.600 -0.839 0.000 1.128 4 K CA 0.558 56.382 56.287 -0.772 0.000 0.931 4 K CB 0.542 32.779 32.500 -0.440 0.000 1.125 4 K HN 0.733 nan 8.250 nan 0.000 0.487 5 A N 0.648 122.747 122.820 -1.202 0.000 2.567 5 A HA 0.250 4.569 4.320 -0.002 0.000 0.291 5 A C -1.842 175.528 177.584 -0.357 0.000 1.048 5 A CA -0.721 50.968 52.037 -0.579 0.000 0.661 5 A CB 1.042 19.895 19.000 -0.246 0.000 1.288 5 A HN 0.194 nan 8.150 nan 0.000 0.424 6 E N 1.462 121.681 120.200 0.032 0.000 2.130 6 E HA 0.533 4.882 4.350 -0.002 0.000 0.284 6 E C -0.664 175.966 176.600 0.050 0.000 1.018 6 E CA -0.388 56.087 56.400 0.125 0.000 0.817 6 E CB 0.385 30.197 29.700 0.187 0.000 1.078 6 E HN 0.532 nan 8.360 nan 0.000 0.396 10 A N -0.358 122.503 122.820 0.069 0.000 1.884 10 A HA -0.039 4.279 4.320 -0.002 0.000 0.219 10 A C -0.639 176.992 177.584 0.078 0.000 1.197 10 A CA 2.628 54.711 52.037 0.076 0.000 0.637 10 A CB -2.026 17.015 19.000 0.068 0.000 0.827 10 A HN 0.742 nan 8.150 nan 0.000 0.450 11 P HA -0.107 nan 4.420 nan 0.000 0.215 11 P C 0.487 177.820 177.300 0.055 0.000 1.153 11 P CA 1.147 64.276 63.100 0.048 0.000 0.853 11 P CB -0.108 31.610 31.700 0.029 0.000 0.788 15 R N 0.894 121.474 120.500 0.133 0.000 2.083 15 R HA -0.012 4.327 4.340 -0.002 0.000 0.237 15 R C 1.844 178.234 176.300 0.151 0.000 1.137 15 R CA 2.007 58.164 56.100 0.094 0.000 0.951 15 R CB -0.198 30.125 30.300 0.037 0.000 0.851 15 R HN 0.312 nan 8.270 nan 0.000 0.434 16 A N 0.916 123.822 122.820 0.143 0.000 1.902 16 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 16 A C 2.188 179.876 177.584 0.173 0.000 1.181 16 A CA 1.118 53.239 52.037 0.140 0.000 0.623 16 A CB -0.511 18.561 19.000 0.120 0.000 0.818 16 A HN 0.340 nan 8.150 nan 0.000 0.443 17 L N -2.303 119.051 121.223 0.218 0.000 2.131 17 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 17 L C 2.493 179.515 176.870 0.254 0.000 1.092 17 L CA 1.192 56.179 54.840 0.244 0.000 0.759 17 L CB -0.512 41.755 42.059 0.346 0.000 0.903 17 L HN 0.465 nan 8.230 nan 0.000 0.435 18 Y N -0.300 120.087 120.300 0.145 0.000 2.220 18 Y HA -0.188 4.360 4.550 -0.003 0.000 0.291 18 Y C 2.888 178.858 175.900 0.118 0.000 1.129 18 Y CA 1.313 59.450 58.100 0.062 0.000 1.161 18 Y CB -0.131 38.260 38.460 -0.114 0.000 0.997 18 Y HN 0.018 nan 8.280 nan 0.000 0.522 19 R N 0.189 120.843 120.500 0.256 0.000 2.073 19 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 19 R C 1.950 178.321 176.300 0.118 0.000 1.134 19 R CA 1.569 57.782 56.100 0.188 0.000 0.952 19 R CB -0.312 30.067 30.300 0.131 0.000 0.850 19 R HN 0.244 nan 8.270 nan 0.000 0.433 20 I N 1.167 121.786 120.570 0.082 0.000 2.118 20 I HA -0.276 3.892 4.170 -0.002 0.000 0.241 20 I C 2.603 178.621 176.117 -0.165 0.000 1.070 20 I CA 1.661 62.938 61.300 -0.037 0.000 1.327 20 I CB -1.648 36.356 38.000 0.007 0.000 1.034 20 I HN 0.266 nan 8.210 nan 0.000 0.405 21 A N 0.420 123.211 122.820 -0.048 0.000 1.884 21 A HA -0.269 4.049 4.320 -0.002 0.000 0.219 21 A C 2.271 179.863 177.584 0.012 0.000 1.197 21 A CA 1.941 53.952 52.037 -0.044 0.000 0.637 21 A CB -1.085 17.952 19.000 0.061 0.000 0.827 21 A HN 0.467 nan 8.150 nan 0.000 0.450 22 H N -0.459 118.668 119.070 0.095 0.000 2.293 22 H HA -0.096 4.460 4.556 0.000 0.000 0.300 22 H C 2.151 177.431 175.328 -0.081 0.000 1.082 22 H CA 1.784 57.821 56.048 -0.018 0.000 1.308 22 H CB -0.458 29.200 29.762 -0.173 0.000 1.375 22 H HN 0.687 nan 8.280 nan 0.000 0.495 23 E N 0.308 120.505 120.200 -0.005 0.000 2.130 23 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 23 E C 2.386 178.783 176.600 -0.338 0.000 0.998 23 E CA 0.954 57.304 56.400 -0.085 0.000 0.806 23 E CB -0.080 29.621 29.700 0.001 0.000 0.738 23 E HN 0.425 nan 8.360 nan 0.000 0.459 24 I N 0.517 120.671 120.570 -0.693 0.000 2.142 24 I HA -0.261 3.908 4.170 -0.002 0.000 0.240 24 I C 2.400 178.326 176.117 -0.318 0.000 1.078 24 I CA 0.898 61.731 61.300 -0.779 0.000 1.343 24 I CB -0.314 37.279 38.000 -0.678 0.000 1.046 24 I HN 0.001 nan 8.210 nan 0.000 0.405 25 V N 0.861 120.691 119.914 -0.139 0.000 2.295 25 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 25 V C 2.347 178.451 176.094 0.018 0.000 1.049 25 V CA 1.952 64.243 62.300 -0.016 0.000 1.024 25 V CB -0.762 31.141 31.823 0.132 0.000 0.648 25 V HN 0.436 nan 8.190 nan 0.000 0.447 26 E N 0.419 120.641 120.200 0.037 0.000 2.085 26 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 26 E C 2.308 178.947 176.600 0.065 0.000 0.994 26 E CA 1.441 57.874 56.400 0.056 0.000 0.801 26 E CB -0.383 29.353 29.700 0.059 0.000 0.743 26 E HN 0.618 nan 8.360 nan 0.000 0.453 27 A N 1.433 124.290 122.820 0.062 0.000 1.898 27 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 27 A C 1.929 179.589 177.584 0.128 0.000 1.181 27 A CA 1.321 53.437 52.037 0.131 0.000 0.620 27 A CB -0.466 18.643 19.000 0.182 0.000 0.819 27 A HN 0.213 nan 8.150 nan 0.000 0.442 28 N N -0.606 118.119 118.700 0.041 0.000 2.398 28 N HA -0.060 4.679 4.740 -0.002 0.000 0.188 28 N C -0.492 175.057 175.510 0.066 0.000 1.122 28 N CA 0.177 53.274 53.050 0.079 0.000 0.866 28 N CB -0.081 38.421 38.487 0.024 0.000 0.970 28 N HN 0.119 nan 8.380 nan 0.000 0.462 29 K N -0.166 120.271 120.400 0.061 0.000 3.016 29 K HA -0.192 4.127 4.320 -0.002 0.000 0.262 29 K C 0.334 176.960 176.600 0.044 0.000 1.043 29 K CA 0.897 57.217 56.287 0.055 0.000 0.761 29 K CB -1.758 30.776 32.500 0.056 0.000 1.230 29 K HN 0.655 nan 8.250 nan 0.000 0.485 30 G N -1.824 106.998 108.800 0.037 0.000 2.302 30 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.276 30 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.276 30 G C 0.230 175.130 174.900 0.000 0.000 1.316 30 G CA -0.089 45.027 45.100 0.027 0.000 0.988 30 G HN -0.110 nan 8.290 nan 0.000 0.479 31 T N 0.615 115.161 114.554 -0.015 0.000 3.022 31 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 31 T C 0.691 175.366 174.700 -0.042 0.000 1.060 31 T CA 0.358 62.431 62.100 -0.046 0.000 1.013 31 T CB 0.040 68.870 68.868 -0.063 0.000 0.982 31 T HN 0.436 nan 8.240 nan 0.000 0.508 32 E N 1.633 121.821 120.200 -0.020 0.000 2.694 32 E HA 0.075 4.424 4.350 -0.002 0.000 0.250 32 E C 1.286 177.876 176.600 -0.017 0.000 0.963 32 E CA 0.459 56.850 56.400 -0.015 0.000 0.949 32 E CB 0.099 29.800 29.700 0.002 0.000 0.911 32 E HN 0.536 nan 8.360 nan 0.000 0.500 33 G N 3.620 112.400 108.800 -0.034 0.000 2.269 33 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.277 33 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.277 33 G C 0.204 175.072 174.900 -0.054 0.000 1.008 33 G CA 0.724 45.800 45.100 -0.040 0.000 0.774 33 G HN 0.430 nan 8.290 nan 0.000 0.511 34 L N 0.461 121.639 121.223 -0.074 0.000 2.326 34 L HA 0.793 5.132 4.340 -0.002 0.000 0.278 34 L C 0.252 177.020 176.870 -0.170 0.000 1.092 34 L CA 0.307 55.098 54.840 -0.082 0.000 0.810 34 L CB 1.352 43.362 42.059 -0.080 0.000 1.153 34 L HN 0.970 nan 8.230 nan 0.000 0.439 35 A N 5.464 128.191 122.820 -0.156 0.000 2.589 35 A HA 0.709 5.028 4.320 -0.002 0.000 0.296 35 A C -1.682 175.858 177.584 -0.074 0.000 1.062 35 A CA -0.662 51.224 52.037 -0.252 0.000 0.686 35 A CB 1.022 19.653 19.000 -0.615 0.000 1.282 35 A HN 0.643 nan 8.150 nan 0.000 0.404 36 L N 1.060 122.252 121.223 -0.051 0.000 2.331 36 L HA 0.806 5.145 4.340 -0.002 0.000 0.275 36 L C -0.830 176.089 176.870 0.082 0.000 1.022 36 L CA -1.180 53.663 54.840 0.005 0.000 0.812 36 L CB 1.888 43.907 42.059 -0.068 0.000 1.257 36 L HN 0.406 nan 8.230 nan 0.000 0.435 37 V N 1.004 120.962 119.914 0.074 0.000 2.482 37 V HA 0.505 4.623 4.120 -0.002 0.000 0.295 37 V C 0.342 176.447 176.094 0.019 0.000 1.026 37 V CA -0.522 61.819 62.300 0.068 0.000 0.856 37 V CB 1.736 33.615 31.823 0.094 0.000 1.001 37 V HN 0.896 nan 8.190 nan 0.000 0.424 38 G N 4.831 113.616 108.800 -0.025 0.000 2.395 38 G HA2 0.751 4.710 3.960 -0.002 0.000 0.283 38 G HA3 0.751 4.710 3.960 -0.002 0.000 0.283 38 G C -0.514 174.394 174.900 0.014 0.000 1.178 38 G CA -0.345 44.742 45.100 -0.022 0.000 0.837 38 G HN 0.885 nan 8.290 nan 0.000 0.518 39 I N -1.988 118.609 120.570 0.046 0.000 3.457 39 I HA 0.578 4.747 4.170 -0.002 0.000 0.307 39 I C 0.654 176.856 176.117 0.141 0.000 1.138 39 I CA -1.191 60.155 61.300 0.076 0.000 0.974 39 I CB 1.701 39.745 38.000 0.075 0.000 1.324 39 I HN 0.751 nan 8.210 nan 0.000 0.485 40 H N 1.178 120.257 119.070 0.015 0.000 2.655 40 H HA -0.256 4.299 4.556 -0.002 0.000 0.313 40 H C 0.449 175.786 175.328 0.015 0.000 1.141 40 H CA 0.801 56.861 56.048 0.018 0.000 1.138 40 H CB -0.547 29.233 29.762 0.028 0.000 1.446 40 H HN 1.073 nan 8.280 nan 0.000 0.415 41 T N -1.393 113.153 114.554 -0.013 0.000 13.579 41 T HA -0.385 3.964 4.350 -0.002 0.000 0.419 41 T C 1.461 176.140 174.700 -0.034 0.000 1.441 41 T CA 2.039 64.106 62.100 -0.057 0.000 2.351 41 T CB -0.899 67.888 68.868 -0.136 0.000 2.790 41 T HN 0.633 nan 8.240 nan 0.000 0.520 42 R N 1.938 122.404 120.500 -0.058 0.000 2.339 42 R HA 0.194 4.533 4.340 -0.002 0.000 0.199 42 R C 2.556 178.866 176.300 0.017 0.000 1.018 42 R CA 0.841 56.932 56.100 -0.015 0.000 1.036 42 R CB -0.401 29.886 30.300 -0.022 0.000 0.899 42 R HN 0.643 nan 8.270 nan 0.000 0.473 43 G N 0.891 109.711 108.800 0.033 0.000 2.464 43 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.217 43 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.217 43 G C 1.217 176.115 174.900 -0.003 0.000 1.138 43 G CA 0.212 45.335 45.100 0.039 0.000 0.793 43 G HN 0.072 nan 8.290 nan 0.000 0.539 44 I N 1.779 122.347 120.570 -0.004 0.000 2.113 44 I HA -0.048 4.121 4.170 -0.002 0.000 0.238 44 I C -0.061 176.052 176.117 -0.006 0.000 1.070 44 I CA 1.217 62.495 61.300 -0.037 0.000 1.332 44 I CB -0.959 37.056 38.000 0.024 0.000 1.044 44 I HN 0.082 nan 8.210 nan 0.000 0.402 45 P HA -0.148 nan 4.420 nan 0.000 0.215 45 P C 2.091 179.408 177.300 0.028 0.000 1.153 45 P CA 1.460 64.620 63.100 0.099 0.000 0.853 45 P CB -0.042 31.689 31.700 0.052 0.000 0.788 46 L N -1.195 120.025 121.223 -0.006 0.000 2.083 46 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 46 L C 2.491 179.306 176.870 -0.092 0.000 1.083 46 L CA 1.611 56.431 54.840 -0.034 0.000 0.752 46 L CB -1.231 40.830 42.059 0.003 0.000 0.899 46 L HN -0.038 nan 8.230 nan 0.000 0.433 47 A N -0.761 121.989 122.820 -0.117 0.000 1.877 47 A HA -0.233 4.085 4.320 -0.002 0.000 0.216 47 A C 2.156 179.608 177.584 -0.220 0.000 1.186 47 A CA 1.467 53.395 52.037 -0.181 0.000 0.620 47 A CB -0.802 18.059 19.000 -0.231 0.000 0.822 47 A HN 0.405 nan 8.150 nan 0.000 0.443 48 H N -0.177 118.817 119.070 -0.127 0.000 2.352 48 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 48 H C 2.326 177.485 175.328 -0.282 0.000 1.097 48 H CA 1.811 57.762 56.048 -0.161 0.000 1.311 48 H CB -0.192 29.499 29.762 -0.118 0.000 1.377 48 H HN 0.502 nan 8.280 nan 0.000 0.504 49 R N 0.078 120.439 120.500 -0.231 0.000 2.075 49 R HA -0.046 4.293 4.340 -0.002 0.000 0.232 49 R C 2.610 178.355 176.300 -0.925 0.000 1.126 49 R CA 0.986 56.714 56.100 -0.619 0.000 0.963 49 R CB -0.194 29.790 30.300 -0.526 0.000 0.858 49 R HN 0.263 nan 8.270 nan 0.000 0.435 50 I N 0.794 121.059 120.570 -0.508 0.000 2.208 50 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 50 I C 2.603 178.509 176.117 -0.351 0.000 1.097 50 I CA 1.288 62.364 61.300 -0.373 0.000 1.363 50 I CB -0.399 37.481 38.000 -0.199 0.000 1.051 50 I HN 0.197 nan 8.210 nan 0.000 0.413 51 A N 0.538 123.179 122.820 -0.299 0.000 1.930 51 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 51 A C 2.466 179.892 177.584 -0.264 0.000 1.175 51 A CA 1.372 53.265 52.037 -0.240 0.000 0.627 51 A CB -0.586 18.321 19.000 -0.155 0.000 0.815 51 A HN 0.311 nan 8.150 nan 0.000 0.443 52 R N -1.267 119.040 120.500 -0.321 0.000 2.073 52 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 52 R C 1.737 177.937 176.300 -0.167 0.000 1.134 52 R CA 1.912 57.857 56.100 -0.259 0.000 0.952 52 R CB -0.396 29.707 30.300 -0.329 0.000 0.850 52 R HN 0.471 nan 8.270 nan 0.000 0.433 53 F N 0.865 120.628 119.950 -0.311 0.000 2.186 53 F HA -0.074 4.452 4.527 -0.001 0.000 0.299 53 F C 2.269 177.699 175.800 -0.616 0.000 1.090 53 F CA 0.407 58.147 58.000 -0.433 0.000 1.307 53 F CB -0.782 37.760 39.000 -0.765 0.000 1.019 53 F HN -0.004 nan 8.300 nan 0.000 0.489 54 I N 0.099 120.358 120.570 -0.519 0.000 2.179 54 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 54 I C 2.623 178.234 176.117 -0.844 0.000 1.088 54 I CA 1.398 62.110 61.300 -0.979 0.000 1.357 54 I CB -0.822 36.868 38.000 -0.518 0.000 1.051 54 I HN 0.076 nan 8.210 nan 0.000 0.409 55 A N 0.044 122.607 122.820 -0.429 0.000 1.972 55 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 55 A C 2.286 179.746 177.584 -0.207 0.000 1.169 55 A CA 1.814 53.693 52.037 -0.265 0.000 0.635 55 A CB -0.633 18.270 19.000 -0.162 0.000 0.810 55 A HN 0.516 nan 8.150 nan 0.000 0.446 56 E N -0.970 119.120 120.200 -0.184 0.000 2.150 56 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 56 E C 1.123 177.765 176.600 0.070 0.000 0.985 56 E CA 1.525 57.922 56.400 -0.005 0.000 0.814 56 E CB -0.092 29.695 29.700 0.144 0.000 0.752 56 E HN 0.822 nan 8.360 nan 0.000 0.466 57 F N -1.810 118.172 119.950 0.054 0.000 2.746 57 F HA 0.483 5.011 4.527 0.002 0.000 0.320 57 F C 1.265 177.092 175.800 0.044 0.000 1.097 57 F CA -0.495 57.545 58.000 0.067 0.000 1.195 57 F CB 0.352 39.423 39.000 0.118 0.000 1.056 57 F HN -0.153 nan 8.300 nan 0.000 0.562 58 E N 0.255 120.362 120.200 -0.154 0.000 2.421 58 E HA 0.403 4.752 4.350 -0.002 0.000 0.209 58 E C 1.804 178.374 176.600 -0.050 0.000 0.871 58 E CA 0.958 57.321 56.400 -0.062 0.000 1.064 58 E CB 0.637 30.198 29.700 -0.230 0.000 1.075 58 E HN 0.393 nan 8.360 nan 0.000 0.513 59 G N 0.944 109.694 108.800 -0.084 0.000 4.391 59 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.210 59 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.210 59 G C -0.227 174.631 174.900 -0.071 0.000 1.547 59 G CA 0.083 45.153 45.100 -0.050 0.000 1.103 59 G HN 0.246 nan 8.290 nan 0.000 0.637 60 K N 2.579 122.935 120.400 -0.073 0.000 2.276 60 K HA 0.410 4.729 4.320 -0.002 0.000 0.259 60 K C -0.026 176.510 176.600 -0.106 0.000 1.001 60 K CA 0.009 56.250 56.287 -0.076 0.000 0.927 60 K CB 1.269 33.730 32.500 -0.065 0.000 0.969 60 K HN 0.671 nan 8.250 nan 0.000 0.490 61 E N 1.168 121.312 120.200 -0.092 0.000 2.231 61 E HA 0.225 4.573 4.350 -0.002 0.000 0.277 61 E C -1.111 175.420 176.600 -0.116 0.000 0.999 61 E CA -0.842 55.496 56.400 -0.103 0.000 0.827 61 E CB 1.508 31.163 29.700 -0.075 0.000 1.101 61 E HN 0.326 nan 8.360 nan 0.000 0.393 62 V N 5.851 125.684 119.914 -0.135 0.000 2.398 62 V HA 0.288 4.407 4.120 -0.002 0.000 0.286 62 V C -2.181 173.827 176.094 -0.143 0.000 1.026 62 V CA -1.857 60.351 62.300 -0.154 0.000 0.868 62 V CB 1.223 32.944 31.823 -0.169 0.000 0.982 62 V HN 0.723 nan 8.190 nan 0.000 0.443 63 P HA 0.184 nan 4.420 nan 0.000 0.268 63 P C -0.865 176.384 177.300 -0.084 0.000 1.205 63 P CA -0.001 63.005 63.100 -0.157 0.000 0.771 63 P CB 0.604 32.069 31.700 -0.392 0.000 0.858 64 V N 3.428 123.379 119.914 0.060 0.000 2.407 64 V HA 0.589 4.708 4.120 -0.002 0.000 0.291 64 V C 0.742 176.930 176.094 0.157 0.000 1.018 64 V CA -0.328 61.992 62.300 0.034 0.000 0.842 64 V CB 1.459 33.178 31.823 -0.174 0.000 0.996 64 V HN 0.741 nan 8.190 nan 0.000 0.426 65 G N 3.315 112.251 108.800 0.226 0.000 2.488 65 G HA2 0.656 4.615 3.960 -0.002 0.000 0.318 65 G HA3 0.656 4.615 3.960 -0.002 0.000 0.318 65 G C -1.140 173.762 174.900 0.003 0.000 1.188 65 G CA -0.542 44.622 45.100 0.107 0.000 0.944 65 G HN 0.527 nan 8.290 nan 0.000 0.495 66 V N 0.519 120.417 119.914 -0.027 0.000 2.656 66 V HA 0.538 4.656 4.120 -0.002 0.000 0.307 66 V C -0.841 175.238 176.094 -0.025 0.000 1.051 66 V CA -0.574 61.715 62.300 -0.020 0.000 0.893 66 V CB 1.815 33.639 31.823 0.001 0.000 0.999 66 V HN 0.605 nan 8.190 nan 0.000 0.426 67 L N 3.854 125.072 121.223 -0.008 0.000 2.448 67 L HA 0.477 4.816 4.340 -0.002 0.000 0.257 67 L C -0.190 176.689 176.870 0.015 0.000 1.504 67 L CA 0.040 54.877 54.840 -0.005 0.000 0.852 67 L CB 1.006 43.062 42.059 -0.004 0.000 1.051 67 L HN 0.639 nan 8.230 nan 0.000 0.518 68 D N 3.257 123.666 120.400 0.014 0.000 2.482 68 D HA 0.066 4.705 4.640 -0.002 0.000 0.244 68 D C -0.226 176.095 176.300 0.035 0.000 1.242 68 D CA 0.395 54.411 54.000 0.026 0.000 1.097 68 D CB 0.156 40.965 40.800 0.015 0.000 1.109 68 D HN 0.521 nan 8.370 nan 0.000 0.510 69 I N 1.647 122.249 120.570 0.053 0.000 2.460 69 I HA 0.313 4.482 4.170 -0.002 0.000 0.298 69 I C -0.664 175.515 176.117 0.104 0.000 0.989 69 I CA -0.196 61.137 61.300 0.055 0.000 1.173 69 I CB 1.670 39.691 38.000 0.035 0.000 1.338 69 I HN 0.013 nan 8.210 nan 0.000 0.456 70 T N 6.806 121.415 114.554 0.093 0.000 2.923 70 T HA 0.490 4.838 4.350 -0.002 0.000 0.311 70 T C -0.530 174.214 174.700 0.074 0.000 1.183 70 T CA -0.506 61.679 62.100 0.142 0.000 1.020 70 T CB 1.816 70.771 68.868 0.145 0.000 1.165 70 T HN 0.375 nan 8.240 nan 0.000 0.482 84 Q N 0.653 120.463 119.800 0.017 0.000 2.423 84 Q HA 0.793 5.131 4.340 -0.002 0.000 0.278 84 Q C -1.601 174.411 176.000 0.019 0.000 1.097 84 Q CA -0.996 54.816 55.803 0.015 0.000 0.809 84 Q CB 2.705 31.452 28.738 0.014 0.000 1.391 84 Q HN 0.073 nan 8.270 nan 0.000 0.428 85 V N 3.670 123.591 119.914 0.012 0.000 2.623 85 V HA 0.344 4.462 4.120 -0.002 0.000 0.304 85 V C 0.313 176.410 176.094 0.005 0.000 1.054 85 V CA -0.595 61.712 62.300 0.012 0.000 0.882 85 V CB 1.718 33.545 31.823 0.006 0.000 1.002 85 V HN 0.869 nan 8.190 nan 0.000 0.424 86 R N 1.924 122.427 120.500 0.006 0.000 2.119 86 R HA 0.172 4.511 4.340 -0.002 0.000 0.222 86 R C 0.514 176.813 176.300 -0.001 0.000 1.088 86 R CA 0.735 56.836 56.100 0.001 0.000 0.984 86 R CB 0.580 30.880 30.300 -0.000 0.000 0.884 86 R HN 0.792 nan 8.270 nan 0.000 0.447 87 E N -0.126 120.073 120.200 -0.001 0.000 2.451 87 E HA 0.133 4.482 4.350 -0.002 0.000 0.295 87 E C -1.725 174.869 176.600 -0.009 0.000 0.966 87 E CA -0.306 56.091 56.400 -0.005 0.000 0.808 87 E CB 1.956 31.655 29.700 -0.001 0.000 1.242 87 E HN -0.156 nan 8.360 nan 0.000 0.412 88 T N 4.377 118.921 114.554 -0.018 0.000 2.815 88 T HA 0.513 4.862 4.350 -0.002 0.000 0.289 88 T C -0.669 174.004 174.700 -0.045 0.000 1.000 88 T CA -0.640 61.441 62.100 -0.031 0.000 0.958 88 T CB 0.763 69.611 68.868 -0.035 0.000 0.944 88 T HN 0.299 nan 8.240 nan 0.000 0.442 89 R N 3.302 123.768 120.500 -0.056 0.000 2.468 89 R HA 0.491 4.830 4.340 -0.002 0.000 0.302 89 R C -0.964 175.251 176.300 -0.140 0.000 1.041 89 R CA -0.506 55.550 56.100 -0.072 0.000 0.899 89 R CB 1.456 31.738 30.300 -0.031 0.000 1.167 89 R HN 0.565 nan 8.270 nan 0.000 0.483 90 I N 4.091 124.522 120.570 -0.231 0.000 2.595 90 I HA 0.249 4.418 4.170 -0.002 0.000 0.275 90 I C -1.805 174.006 176.117 -0.510 0.000 1.092 90 I CA -1.945 59.051 61.300 -0.507 0.000 1.145 90 I CB 1.893 39.568 38.000 -0.542 0.000 1.276 90 I HN 0.260 nan 8.210 nan 0.000 0.497 91 P HA 0.017 nan 4.420 nan 0.000 0.269 91 P C -0.707 176.630 177.300 0.062 0.000 1.376 91 P CA 0.721 63.781 63.100 -0.067 0.000 0.775 91 P CB -0.472 31.277 31.700 0.082 0.000 1.345 92 F N -4.279 115.671 119.950 0.001 0.000 2.779 92 F HA 0.516 5.042 4.527 -0.002 0.000 0.316 92 F C -1.029 174.772 175.800 0.002 0.000 1.164 92 F CA -1.821 56.180 58.000 0.001 0.000 0.924 92 F CB 0.646 39.646 39.000 -0.000 0.000 1.348 92 F HN -0.432 nan 8.300 nan 0.000 0.467 93 D N 1.576 122.145 120.400 0.281 0.000 2.316 93 D HA 0.287 4.925 4.640 -0.002 0.000 0.245 93 D C 0.822 177.272 176.300 0.250 0.000 1.171 93 D CA 0.017 54.117 54.000 0.167 0.000 0.856 93 D CB 1.459 42.325 40.800 0.110 0.000 1.090 93 D HN 0.719 nan 8.370 nan 0.000 0.476 94 L N 2.313 123.641 121.223 0.175 0.000 2.275 94 L HA -0.056 4.283 4.340 -0.002 0.000 0.215 94 L C 1.255 178.197 176.870 0.120 0.000 1.119 94 L CA 0.686 55.638 54.840 0.188 0.000 0.790 94 L CB -0.289 41.834 42.059 0.105 0.000 0.919 94 L HN 0.320 nan 8.230 nan 0.000 0.443 95 T N 0.433 115.037 114.554 0.084 0.000 2.908 95 T HA 0.211 4.560 4.350 -0.002 0.000 0.301 95 T C 1.221 175.953 174.700 0.053 0.000 1.019 95 T CA 0.889 63.023 62.100 0.056 0.000 1.152 95 T CB 0.818 69.711 68.868 0.041 0.000 0.966 95 T HN 0.591 nan 8.240 nan 0.000 0.540 96 G N 3.162 111.987 108.800 0.042 0.000 2.220 96 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.269 96 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.269 96 G C 0.276 175.200 174.900 0.039 0.000 0.977 96 G CA 0.412 45.533 45.100 0.035 0.000 0.634 96 G HN 0.662 nan 8.290 nan 0.000 0.539 97 K N 0.468 120.899 120.400 0.052 0.000 2.107 97 K HA 0.643 4.962 4.320 -0.002 0.000 0.251 97 K C 0.365 177.006 176.600 0.068 0.000 1.012 97 K CA 0.059 56.374 56.287 0.048 0.000 0.920 97 K CB 1.169 33.695 32.500 0.043 0.000 1.033 97 K HN 0.461 nan 8.250 nan 0.000 0.478 98 A N 3.026 125.894 122.820 0.079 0.000 2.294 98 A HA 0.323 4.642 4.320 -0.002 0.000 0.316 98 A C -0.402 177.280 177.584 0.164 0.000 1.359 98 A CA -0.607 51.526 52.037 0.160 0.000 0.956 98 A CB -0.116 19.011 19.000 0.212 0.000 1.155 98 A HN 0.427 nan 8.150 nan 0.000 0.544 99 I N 3.583 124.264 120.570 0.186 0.000 2.336 99 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 99 I C -0.254 176.013 176.117 0.251 0.000 0.991 99 I CA -0.571 60.837 61.300 0.180 0.000 1.227 99 I CB 1.394 39.490 38.000 0.160 0.000 1.366 99 I HN 0.260 nan 8.210 nan 0.000 0.466 100 V N 7.411 127.446 119.914 0.202 0.000 2.328 100 V HA 0.350 4.469 4.120 -0.002 0.000 0.278 100 V C 0.342 176.527 176.094 0.152 0.000 1.021 100 V CA -0.667 61.768 62.300 0.225 0.000 0.838 100 V CB 1.551 33.455 31.823 0.134 0.000 0.999 100 V HN 0.450 nan 8.190 nan 0.000 0.447 101 L N 5.416 126.735 121.223 0.159 0.000 2.367 101 L HA 0.415 4.754 4.340 -0.002 0.000 0.275 101 L C -0.329 176.605 176.870 0.107 0.000 1.129 101 L CA -0.194 54.712 54.840 0.110 0.000 0.839 101 L CB 1.361 43.476 42.059 0.093 0.000 1.133 101 L HN 0.380 nan 8.230 nan 0.000 0.453 102 V N 2.437 122.394 119.914 0.072 0.000 2.384 102 V HA 0.394 4.512 4.120 -0.002 0.000 0.287 102 V C -0.540 175.596 176.094 0.069 0.000 1.020 102 V CA -0.543 61.796 62.300 0.064 0.000 0.850 102 V CB 1.748 33.582 31.823 0.018 0.000 0.987 102 V HN 0.635 nan 8.190 nan 0.000 0.436 103 D N 2.154 122.607 120.400 0.087 0.000 2.575 103 D HA 0.334 4.973 4.640 -0.002 0.000 0.236 103 D C 0.523 176.892 176.300 0.115 0.000 1.075 103 D CA -0.483 53.581 54.000 0.106 0.000 0.860 103 D CB 2.414 43.267 40.800 0.088 0.000 1.475 103 D HN 0.586 nan 8.370 nan 0.000 0.474 104 D N 1.134 121.622 120.400 0.148 0.000 2.137 104 D HA -0.050 4.588 4.640 -0.002 0.000 0.202 104 D C 0.247 176.623 176.300 0.127 0.000 0.970 104 D CA 0.729 54.804 54.000 0.126 0.000 0.837 104 D CB 0.144 41.012 40.800 0.113 0.000 0.981 104 D HN 0.114 nan 8.370 nan 0.000 0.475 105 V N 0.939 120.948 119.914 0.159 0.000 2.623 105 V HA 0.285 4.403 4.120 -0.002 0.000 0.304 105 V C -1.040 175.113 176.094 0.098 0.000 1.054 105 V CA -1.084 61.288 62.300 0.120 0.000 0.882 105 V CB 2.285 34.178 31.823 0.118 0.000 1.002 105 V HN 0.121 nan 8.190 nan 0.000 0.424 106 L N 5.288 126.568 121.223 0.094 0.000 2.257 106 L HA 0.533 4.872 4.340 -0.002 0.000 0.290 106 L C -0.547 176.428 176.870 0.174 0.000 1.044 106 L CA 0.418 55.316 54.840 0.097 0.000 0.810 106 L CB 0.733 42.839 42.059 0.078 0.000 1.193 106 L HN 0.690 nan 8.230 nan 0.000 0.425 107 Y N 2.430 122.733 120.300 0.004 0.000 2.756 107 Y HA 0.165 4.714 4.550 -0.003 0.000 0.131 107 Y C 1.880 177.802 175.900 0.036 0.000 0.878 107 Y CA 0.865 58.985 58.100 0.032 0.000 1.735 107 Y CB -0.181 38.287 38.460 0.015 0.000 1.144 107 Y HN 0.650 nan 8.280 nan 0.000 0.356 108 T N -1.259 113.177 114.554 -0.197 0.000 3.035 108 T HA 0.204 4.553 4.350 -0.002 0.000 0.268 108 T C 1.531 176.174 174.700 -0.094 0.000 1.109 108 T CA 1.334 63.287 62.100 -0.246 0.000 1.119 108 T CB -0.566 68.067 68.868 -0.393 0.000 0.900 108 T HN 1.084 nan 8.240 nan 0.000 0.503 109 G N 1.534 110.305 108.800 -0.049 0.000 2.217 109 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.246 109 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.246 109 G C 1.105 175.975 174.900 -0.050 0.000 0.990 109 G CA 0.315 45.396 45.100 -0.033 0.000 0.627 109 G HN 0.542 nan 8.290 nan 0.000 0.522 110 R N 0.039 120.495 120.500 -0.074 0.000 2.096 110 R HA 0.015 4.354 4.340 -0.002 0.000 0.235 110 R C 2.676 178.940 176.300 -0.060 0.000 1.127 110 R CA 1.857 57.917 56.100 -0.066 0.000 0.968 110 R CB -0.490 29.763 30.300 -0.079 0.000 0.861 110 R HN 0.438 nan 8.270 nan 0.000 0.440 111 T N 0.820 115.326 114.554 -0.081 0.000 2.737 111 T HA -0.092 4.256 4.350 -0.002 0.000 0.265 111 T C 1.986 176.651 174.700 -0.059 0.000 1.038 111 T CA 1.331 63.376 62.100 -0.092 0.000 1.144 111 T CB -0.241 68.500 68.868 -0.212 0.000 0.866 111 T HN 0.361 nan 8.240 nan 0.000 0.434 112 A N 2.261 125.049 122.820 -0.052 0.000 1.883 112 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 112 A C 2.338 179.913 177.584 -0.015 0.000 1.186 112 A CA 1.599 53.623 52.037 -0.022 0.000 0.624 112 A CB -0.602 18.392 19.000 -0.010 0.000 0.822 112 A HN 0.267 nan 8.150 nan 0.000 0.444 113 R N 0.099 120.585 120.500 -0.023 0.000 2.091 113 R HA -0.141 4.197 4.340 -0.002 0.000 0.238 113 R C 2.250 178.540 176.300 -0.017 0.000 1.136 113 R CA 1.856 57.944 56.100 -0.020 0.000 0.959 113 R CB -0.823 29.461 30.300 -0.026 0.000 0.856 113 R HN 0.437 nan 8.270 nan 0.000 0.437 114 A N 0.613 123.422 122.820 -0.019 0.000 1.933 114 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 114 A C 2.393 179.973 177.584 -0.007 0.000 1.175 114 A CA 1.858 53.887 52.037 -0.014 0.000 0.628 114 A CB -0.630 18.361 19.000 -0.015 0.000 0.814 114 A HN 0.521 nan 8.150 nan 0.000 0.444 115 A N -0.700 122.118 122.820 -0.004 0.000 1.898 115 A HA 0.030 4.349 4.320 -0.002 0.000 0.216 115 A C 2.094 179.682 177.584 0.006 0.000 1.181 115 A CA 1.581 53.621 52.037 0.005 0.000 0.620 115 A CB -0.582 18.426 19.000 0.014 0.000 0.819 115 A HN 0.567 nan 8.150 nan 0.000 0.442 116 L N 0.234 121.459 121.223 0.004 0.000 2.042 116 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 116 L C 1.830 178.699 176.870 -0.001 0.000 1.076 116 L CA 2.566 57.408 54.840 0.003 0.000 0.749 116 L CB -0.702 41.355 42.059 -0.004 0.000 0.893 116 L HN 0.430 nan 8.230 nan 0.000 0.432 117 D N -0.865 119.532 120.400 -0.005 0.000 2.092 117 D HA -0.186 4.453 4.640 -0.002 0.000 0.193 117 D C 2.204 178.500 176.300 -0.006 0.000 0.994 117 D CA 1.572 55.568 54.000 -0.007 0.000 0.828 117 D CB -0.120 40.674 40.800 -0.009 0.000 0.963 117 D HN 0.455 nan 8.370 nan 0.000 0.450 118 A N 0.149 122.966 122.820 -0.005 0.000 1.883 118 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 118 A C 2.321 179.900 177.584 -0.007 0.000 1.186 118 A CA 1.063 53.096 52.037 -0.007 0.000 0.624 118 A CB -0.885 18.110 19.000 -0.007 0.000 0.822 118 A HN 0.278 nan 8.150 nan 0.000 0.444 119 L N -0.590 120.633 121.223 -0.001 0.000 1.989 119 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 119 L C 2.527 179.399 176.870 0.003 0.000 1.071 119 L CA 1.762 56.605 54.840 0.004 0.000 0.749 119 L CB -0.591 41.481 42.059 0.020 0.000 0.890 119 L HN 0.397 nan 8.230 nan 0.000 0.431 120 I N -0.218 120.354 120.570 0.003 0.000 2.423 120 I HA -0.304 3.865 4.170 -0.002 0.000 0.254 120 I C 1.637 177.753 176.117 -0.002 0.000 1.151 120 I CA 1.096 62.397 61.300 0.001 0.000 1.421 120 I CB -0.390 37.608 38.000 -0.003 0.000 1.079 120 I HN 0.327 nan 8.210 nan 0.000 0.431 121 D N 0.433 120.830 120.400 -0.006 0.000 2.363 121 D HA 0.018 4.657 4.640 -0.002 0.000 0.220 121 D C 1.965 178.259 176.300 -0.010 0.000 0.994 121 D CA 0.864 54.859 54.000 -0.008 0.000 0.890 121 D CB 0.390 41.184 40.800 -0.010 0.000 0.906 121 D HN 0.399 nan 8.370 nan 0.000 0.530 122 L N -0.795 120.422 121.223 -0.011 0.000 2.638 122 L HA 0.335 4.674 4.340 -0.002 0.000 0.232 122 L C 1.149 178.015 176.870 -0.007 0.000 1.099 122 L CA -0.130 54.700 54.840 -0.016 0.000 0.883 122 L CB 0.814 42.854 42.059 -0.032 0.000 1.136 122 L HN -0.061 nan 8.230 nan 0.000 0.492 123 G N -0.166 108.637 108.800 0.004 0.000 2.320 123 G HA2 0.316 4.275 3.960 -0.002 0.000 0.296 123 G HA3 0.316 4.275 3.960 -0.002 0.000 0.296 123 G C -1.588 173.323 174.900 0.018 0.000 1.306 123 G CA -0.800 44.309 45.100 0.015 0.000 0.836 123 G HN -0.153 nan 8.290 nan 0.000 0.517 124 R N 0.936 121.450 120.500 0.023 0.000 2.402 124 R HA 0.392 4.731 4.340 -0.002 0.000 0.290 124 R C -2.788 173.528 176.300 0.026 0.000 1.321 124 R CA -1.683 54.429 56.100 0.019 0.000 1.283 124 R CB 0.949 31.256 30.300 0.012 0.000 1.111 124 R HN 0.258 nan 8.270 nan 0.000 0.578 125 P HA 0.071 nan 4.420 nan 0.000 0.268 125 P C 0.862 178.175 177.300 0.021 0.000 1.208 125 P CA -0.221 62.903 63.100 0.041 0.000 0.777 125 P CB 0.915 32.645 31.700 0.049 0.000 0.875 126 R N 2.670 123.186 120.500 0.027 0.000 2.092 126 R HA -0.051 4.287 4.340 -0.002 0.000 0.231 126 R C 0.545 176.838 176.300 -0.011 0.000 1.119 126 R CA 1.401 57.510 56.100 0.015 0.000 0.970 126 R CB 0.157 30.475 30.300 0.030 0.000 0.864 126 R HN 0.429 nan 8.270 nan 0.000 0.440 127 R N -0.780 119.711 120.500 -0.015 0.000 2.716 127 R HA 0.411 4.750 4.340 -0.002 0.000 0.271 127 R C -1.783 174.467 176.300 -0.083 0.000 1.028 127 R CA -0.629 55.408 56.100 -0.105 0.000 0.883 127 R CB 1.420 31.599 30.300 -0.203 0.000 1.250 127 R HN 0.082 nan 8.270 nan 0.000 0.465 128 I N 3.404 123.867 120.570 -0.178 0.000 2.500 128 I HA 0.335 4.503 4.170 -0.002 0.000 0.286 128 I C -1.220 174.820 176.117 -0.129 0.000 1.063 128 I CA -0.690 60.574 61.300 -0.059 0.000 1.062 128 I CB 1.543 39.532 38.000 -0.017 0.000 1.223 128 I HN 0.549 nan 8.210 nan 0.000 0.435 129 Y N 5.543 125.888 120.300 0.074 0.000 2.458 129 Y HA 0.613 5.161 4.550 -0.003 0.000 0.322 129 Y C -0.238 175.708 175.900 0.076 0.000 1.259 129 Y CA -0.928 57.216 58.100 0.073 0.000 1.302 129 Y CB 1.308 39.911 38.460 0.238 0.000 1.314 129 Y HN 0.360 nan 8.280 nan 0.000 0.509 130 L N 1.901 123.252 121.223 0.213 0.000 2.372 130 L HA 0.807 5.146 4.340 -0.002 0.000 0.273 130 L C -1.028 175.959 176.870 0.196 0.000 0.989 130 L CA -0.838 54.094 54.840 0.153 0.000 0.841 130 L CB 0.691 42.788 42.059 0.064 0.000 1.225 130 L HN 0.630 nan 8.230 nan 0.000 0.414 131 A N 5.114 128.090 122.820 0.260 0.000 2.318 131 A HA 0.827 5.146 4.320 -0.002 0.000 0.324 131 A C -0.934 176.755 177.584 0.175 0.000 1.170 131 A CA -0.155 52.063 52.037 0.302 0.000 0.810 131 A CB 1.353 20.541 19.000 0.314 0.000 1.198 131 A HN 1.313 nan 8.150 nan 0.000 0.484 132 V N 1.818 121.828 119.914 0.160 0.000 2.841 132 V HA 0.564 4.683 4.120 -0.002 0.000 0.310 132 V C 0.526 176.689 176.094 0.116 0.000 1.090 132 V CA -0.610 61.762 62.300 0.120 0.000 0.930 132 V CB 1.386 33.270 31.823 0.101 0.000 1.014 132 V HN 0.925 nan 8.190 nan 0.000 0.425 133 L N 4.616 125.900 121.223 0.103 0.000 1.994 133 L HA 0.225 4.564 4.340 -0.002 0.000 0.208 133 L C 0.849 177.774 176.870 0.092 0.000 1.071 133 L CA 2.882 57.781 54.840 0.098 0.000 0.745 133 L CB 0.207 42.321 42.059 0.091 0.000 0.892 133 L HN 1.032 nan 8.230 nan 0.000 0.431 134 V N -1.334 118.632 119.914 0.087 0.000 2.841 134 V HA 0.554 4.672 4.120 -0.002 0.000 0.310 134 V C -1.664 174.474 176.094 0.074 0.000 1.090 134 V CA -0.798 61.547 62.300 0.075 0.000 0.930 134 V CB 1.835 33.697 31.823 0.065 0.000 1.014 134 V HN 0.284 nan 8.190 nan 0.000 0.425 135 D N 4.063 124.503 120.400 0.067 0.000 2.453 135 D HA 0.409 5.048 4.640 -0.002 0.000 0.238 135 D C 0.751 177.089 176.300 0.063 0.000 1.088 135 D CA -0.492 53.550 54.000 0.069 0.000 0.854 135 D CB 1.641 42.478 40.800 0.060 0.000 1.076 135 D HN 0.790 nan 8.370 nan 0.000 0.533 136 R N 2.983 123.528 120.500 0.075 0.000 2.426 136 R HA 0.467 4.805 4.340 -0.002 0.000 0.263 136 R C 1.103 177.491 176.300 0.146 0.000 0.961 136 R CA -0.094 56.050 56.100 0.073 0.000 1.086 136 R CB -0.211 30.087 30.300 -0.002 0.000 1.186 136 R HN 0.405 nan 8.270 nan 0.000 0.537 137 G N 1.415 110.285 108.800 0.117 0.000 2.692 137 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.248 137 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.248 137 G C -0.236 174.794 174.900 0.216 0.000 1.340 137 G CA -0.055 45.081 45.100 0.060 0.000 0.896 137 G HN 0.652 nan 8.290 nan 0.000 0.570 138 H N -1.220 117.924 119.070 0.125 0.000 2.933 138 H HA -0.121 4.434 4.556 -0.001 0.000 0.301 138 H C 1.138 176.479 175.328 0.021 0.000 1.280 138 H CA 1.175 57.289 56.048 0.109 0.000 1.155 138 H CB -1.133 28.781 29.762 0.253 0.000 1.379 138 H HN 0.692 nan 8.280 nan 0.000 0.419 139 R N 0.883 121.420 120.500 0.063 0.000 2.734 139 R HA 0.099 4.438 4.340 -0.002 0.000 0.266 139 R C 1.206 177.498 176.300 -0.013 0.000 1.044 139 R CA 0.239 56.347 56.100 0.013 0.000 1.128 139 R CB 0.556 30.857 30.300 0.002 0.000 1.010 139 R HN 0.586 nan 8.270 nan 0.000 0.461 140 E N 0.894 121.069 120.200 -0.042 0.000 2.715 140 E HA 0.260 4.609 4.350 -0.002 0.000 0.224 140 E C -0.350 176.226 176.600 -0.039 0.000 0.962 140 E CA 0.031 56.403 56.400 -0.047 0.000 1.145 140 E CB 0.689 30.341 29.700 -0.080 0.000 1.083 140 E HN 0.307 nan 8.360 nan 0.000 0.506 141 L N 0.079 121.282 121.223 -0.033 0.000 2.469 141 L HA 0.382 4.721 4.340 -0.002 0.000 0.256 141 L C -2.396 174.460 176.870 -0.023 0.000 1.006 141 L CA -2.123 52.700 54.840 -0.029 0.000 0.832 141 L CB 2.219 44.258 42.059 -0.032 0.000 1.421 141 L HN -0.229 nan 8.230 nan 0.000 0.410 142 P HA 0.120 nan 4.420 nan 0.000 0.271 142 P C -0.530 176.757 177.300 -0.022 0.000 1.535 142 P CA 0.328 63.415 63.100 -0.020 0.000 0.820 142 P CB -0.357 31.330 31.700 -0.021 0.000 1.606 143 I N 0.715 121.273 120.570 -0.020 0.000 2.499 143 I HA 0.369 4.538 4.170 -0.002 0.000 0.296 143 I C 0.834 176.942 176.117 -0.015 0.000 0.992 143 I CA -0.414 60.874 61.300 -0.019 0.000 1.297 143 I CB 0.920 38.911 38.000 -0.016 0.000 1.410 143 I HN -0.025 nan 8.210 nan 0.000 0.507 144 R N 2.863 123.351 120.500 -0.019 0.000 2.739 144 R HA 0.685 5.024 4.340 -0.002 0.000 0.271 144 R C -1.094 175.192 176.300 -0.023 0.000 1.010 144 R CA -0.952 55.137 56.100 -0.018 0.000 0.897 144 R CB 2.092 32.376 30.300 -0.027 0.000 1.236 144 R HN 0.695 nan 8.270 nan 0.000 0.466 145 A N 1.011 123.821 122.820 -0.016 0.000 2.301 145 A HA 0.296 4.615 4.320 -0.002 0.000 0.298 145 A C 0.407 177.932 177.584 -0.098 0.000 1.185 145 A CA -0.372 51.652 52.037 -0.020 0.000 0.830 145 A CB 0.323 19.339 19.000 0.027 0.000 1.112 145 A HN 0.644 nan 8.150 nan 0.000 0.508 146 D N 0.948 121.220 120.400 -0.213 0.000 2.162 146 D HA 0.021 4.660 4.640 -0.002 0.000 0.203 146 D C -0.478 175.388 176.300 -0.723 0.000 0.967 146 D CA 1.636 55.322 54.000 -0.524 0.000 0.840 146 D CB 0.052 40.408 40.800 -0.740 0.000 0.972 146 D HN 0.508 nan 8.370 nan 0.000 0.482 147 F N 0.218 120.220 119.950 0.086 0.000 2.507 147 F HA 0.427 4.951 4.527 -0.005 0.000 0.325 147 F C -0.088 175.749 175.800 0.061 0.000 1.116 147 F CA -1.089 56.949 58.000 0.063 0.000 0.930 147 F CB 2.059 41.087 39.000 0.047 0.000 1.146 147 F HN -0.429 nan 8.300 nan 0.000 0.447 148 V N 1.939 121.982 119.914 0.215 0.000 2.623 148 V HA 0.472 4.591 4.120 -0.002 0.000 0.304 148 V C 0.621 176.795 176.094 0.134 0.000 1.054 148 V CA -0.640 61.746 62.300 0.144 0.000 0.882 148 V CB 1.466 33.345 31.823 0.094 0.000 1.002 148 V HN 0.961 nan 8.190 nan 0.000 0.424 149 G N 3.081 111.953 108.800 0.121 0.000 2.414 149 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.215 149 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.215 149 G C 0.502 175.456 174.900 0.089 0.000 1.188 149 G CA 0.827 45.992 45.100 0.108 0.000 0.783 149 G HN 0.574 nan 8.290 nan 0.000 0.537 150 K N 0.021 120.468 120.400 0.078 0.000 2.543 150 K HA 0.170 4.489 4.320 -0.002 0.000 0.255 150 K C -1.647 174.986 176.600 0.055 0.000 0.934 150 K CA -0.742 55.583 56.287 0.062 0.000 0.810 150 K CB 1.276 33.811 32.500 0.058 0.000 1.315 150 K HN 0.027 nan 8.250 nan 0.000 0.433 151 N N 2.616 121.342 118.700 0.044 0.000 2.422 151 N HA 0.207 4.945 4.740 -0.002 0.000 0.264 151 N C -1.040 174.488 175.510 0.030 0.000 1.063 151 N CA -0.205 52.867 53.050 0.036 0.000 0.959 151 N CB 1.691 40.195 38.487 0.028 0.000 1.087 151 N HN 0.219 nan 8.380 nan 0.000 0.483 152 V N 4.889 124.821 119.914 0.030 0.000 2.304 152 V HA 0.281 4.400 4.120 -0.002 0.000 0.278 152 V C -2.174 173.935 176.094 0.024 0.000 1.018 152 V CA -1.768 60.547 62.300 0.025 0.000 0.814 152 V CB 1.433 33.271 31.823 0.025 0.000 1.021 152 V HN 0.453 nan 8.190 nan 0.000 0.440 153 P HA 0.262 nan 4.420 nan 0.000 0.267 153 P C 0.043 177.367 177.300 0.039 0.000 1.209 153 P CA 0.413 63.521 63.100 0.014 0.000 0.763 153 P CB 0.545 32.248 31.700 0.004 0.000 0.816 154 T N -0.598 114.009 114.554 0.089 0.000 2.864 154 T HA 0.716 5.065 4.350 -0.002 0.000 0.289 154 T C -0.199 174.655 174.700 0.257 0.000 1.082 154 T CA -0.819 61.358 62.100 0.130 0.000 1.009 154 T CB 1.242 70.175 68.868 0.108 0.000 1.234 154 T HN 0.263 nan 8.240 nan 0.000 0.526 155 S N -0.359 115.438 115.700 0.162 0.000 2.638 155 S HA 0.434 4.903 4.470 -0.002 0.000 0.298 155 S C 1.154 175.761 174.600 0.012 0.000 1.111 155 S CA -1.118 57.171 58.200 0.149 0.000 1.027 155 S CB 1.557 64.797 63.200 0.066 0.000 1.064 155 S HN 0.821 nan 8.310 nan 0.000 0.525 156 R N 1.131 121.591 120.500 -0.068 0.000 2.119 156 R HA -0.132 4.206 4.340 -0.002 0.000 0.246 156 R C 2.453 178.695 176.300 -0.097 0.000 1.146 156 R CA 1.941 57.912 56.100 -0.215 0.000 0.962 156 R CB -0.878 29.368 30.300 -0.090 0.000 0.863 156 R HN 0.882 nan 8.270 nan 0.000 0.442 157 S N 0.446 116.126 115.700 -0.035 0.000 2.428 157 S HA -0.055 4.414 4.470 -0.002 0.000 0.230 157 S C 0.661 175.256 174.600 -0.008 0.000 1.014 157 S CA 0.146 58.341 58.200 -0.009 0.000 0.957 157 S CB -0.071 63.133 63.200 0.008 0.000 0.784 157 S HN 0.275 nan 8.310 nan 0.000 0.499 158 E N 0.599 120.788 120.200 -0.018 0.000 2.428 158 E HA 0.421 4.770 4.350 -0.002 0.000 0.257 158 E C -1.033 175.539 176.600 -0.046 0.000 1.197 158 E CA -0.151 56.243 56.400 -0.010 0.000 0.974 158 E CB 0.719 30.414 29.700 -0.010 0.000 0.976 158 E HN 0.096 nan 8.360 nan 0.000 0.463 159 V N 1.386 121.296 119.914 -0.007 0.000 2.808 159 V HA 0.212 4.331 4.120 -0.002 0.000 0.308 159 V C -0.688 175.407 176.094 0.001 0.000 1.099 159 V CA -0.863 61.407 62.300 -0.050 0.000 0.920 159 V CB 2.179 33.987 31.823 -0.026 0.000 1.014 159 V HN 0.348 nan 8.190 nan 0.000 0.425 160 V N 4.125 124.002 119.914 -0.060 0.000 2.435 160 V HA 0.501 4.620 4.120 -0.002 0.000 0.290 160 V C -0.108 175.991 176.094 0.007 0.000 1.030 160 V CA -0.757 61.548 62.300 0.008 0.000 0.881 160 V CB 1.723 33.535 31.823 -0.018 0.000 0.983 160 V HN 0.797 nan 8.190 nan 0.000 0.445 161 K N 3.631 124.070 120.400 0.064 0.000 2.358 161 K HA 0.650 4.969 4.320 -0.002 0.000 0.260 161 K C -1.266 175.378 176.600 0.074 0.000 0.956 161 K CA -0.576 55.719 56.287 0.014 0.000 0.834 161 K CB 2.265 34.722 32.500 -0.072 0.000 1.102 161 K HN 0.433 nan 8.250 nan 0.000 0.431 162 V N 4.178 124.118 119.914 0.043 0.000 2.398 162 V HA 0.279 4.398 4.120 -0.002 0.000 0.286 162 V C -0.389 175.731 176.094 0.043 0.000 1.026 162 V CA -0.649 61.686 62.300 0.058 0.000 0.868 162 V CB 1.299 33.154 31.823 0.054 0.000 0.982 162 V HN 0.640 nan 8.190 nan 0.000 0.443 163 K N 3.953 124.391 120.400 0.063 0.000 2.292 163 K HA 0.785 5.104 4.320 -0.002 0.000 0.257 163 K C -1.032 175.599 176.600 0.051 0.000 0.940 163 K CA -0.640 55.678 56.287 0.052 0.000 0.811 163 K CB 2.345 34.887 32.500 0.070 0.000 1.120 163 K HN 0.578 nan 8.250 nan 0.000 0.428 164 V N -0.619 119.318 119.914 0.037 0.000 2.789 164 V HA 0.323 4.442 4.120 -0.002 0.000 0.311 164 V C 1.081 177.194 176.094 0.031 0.000 1.073 164 V CA -0.873 61.450 62.300 0.039 0.000 0.921 164 V CB 1.919 33.763 31.823 0.035 0.000 1.009 164 V HN 0.689 nan 8.190 nan 0.000 0.426 165 E N 2.158 122.379 120.200 0.035 0.000 2.082 165 E HA -0.301 4.048 4.350 -0.002 0.000 0.215 165 E C 1.742 178.352 176.600 0.017 0.000 1.048 165 E CA 2.665 59.081 56.400 0.028 0.000 0.869 165 E CB -0.050 29.669 29.700 0.031 0.000 0.773 165 E HN 1.024 nan 8.360 nan 0.000 0.466 166 E N -0.295 119.913 120.200 0.013 0.000 2.284 166 E HA -0.147 4.201 4.350 -0.002 0.000 0.200 166 E C 1.971 178.573 176.600 0.003 0.000 1.008 166 E CA 1.155 57.558 56.400 0.005 0.000 0.829 166 E CB 0.003 29.706 29.700 0.005 0.000 0.744 166 E HN 0.114 nan 8.360 nan 0.000 0.491 167 V N -0.080 119.837 119.914 0.005 0.000 3.219 167 V HA 0.004 4.123 4.120 -0.002 0.000 0.240 167 V C 0.831 176.924 176.094 -0.002 0.000 1.222 167 V CA 0.859 63.157 62.300 -0.002 0.000 1.181 167 V CB 0.314 32.133 31.823 -0.008 0.000 0.941 167 V HN 0.141 nan 8.190 nan 0.000 0.471 168 D N 0.145 120.549 120.400 0.006 0.000 2.398 168 D HA 0.219 4.858 4.640 -0.002 0.000 0.210 168 D C 1.711 178.020 176.300 0.015 0.000 1.094 168 D CA 1.076 55.081 54.000 0.009 0.000 0.839 168 D CB 1.278 42.087 40.800 0.015 0.000 0.963 168 D HN 0.489 nan 8.370 nan 0.000 0.506 169 G N 2.239 111.048 108.800 0.015 0.000 2.162 169 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.260 169 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.260 169 G C 0.202 175.116 174.900 0.024 0.000 0.976 169 G CA 0.695 45.805 45.100 0.017 0.000 0.655 169 G HN 0.468 nan 8.290 nan 0.000 0.533 170 E N -0.076 120.143 120.200 0.031 0.000 2.363 170 E HA 0.408 4.757 4.350 -0.002 0.000 0.281 170 E C -2.019 174.612 176.600 0.051 0.000 0.953 170 E CA -0.859 55.565 56.400 0.040 0.000 0.778 170 E CB 1.063 30.787 29.700 0.041 0.000 1.220 170 E HN -0.047 nan 8.360 nan 0.000 0.431 171 D N 3.273 123.708 120.400 0.058 0.000 2.380 171 D HA 0.377 5.015 4.640 -0.002 0.000 0.230 171 D C -0.559 175.788 176.300 0.077 0.000 1.154 171 D CA 0.081 54.122 54.000 0.069 0.000 0.859 171 D CB 0.779 41.625 40.800 0.076 0.000 1.045 171 D HN 0.333 nan 8.370 nan 0.000 0.495 172 R N 1.295 121.847 120.500 0.087 0.000 2.634 172 R HA 0.478 4.817 4.340 -0.002 0.000 0.263 172 R C -2.067 174.305 176.300 0.121 0.000 1.060 172 R CA -0.678 55.486 56.100 0.105 0.000 0.898 172 R CB 1.403 31.773 30.300 0.116 0.000 1.253 172 R HN 0.106 nan 8.270 nan 0.000 0.461 173 V N 3.279 123.270 119.914 0.128 0.000 2.378 173 V HA 0.399 4.518 4.120 -0.002 0.000 0.288 173 V C -0.647 175.547 176.094 0.166 0.000 1.016 173 V CA -0.593 61.785 62.300 0.130 0.000 0.840 173 V CB 1.578 33.461 31.823 0.098 0.000 0.994 173 V HN 0.748 nan 8.190 nan 0.000 0.431 174 E N 3.757 124.097 120.200 0.233 0.000 2.207 174 E HA 0.592 4.941 4.350 -0.002 0.000 0.270 174 E C -1.228 175.516 176.600 0.240 0.000 0.927 174 E CA -1.003 55.578 56.400 0.303 0.000 0.799 174 E CB 2.859 32.967 29.700 0.681 0.000 1.172 174 E HN 0.409 nan 8.360 nan 0.000 0.404 175 L N 3.026 124.233 121.223 -0.026 0.000 2.287 175 L HA 0.495 4.834 4.340 -0.002 0.000 0.287 175 L C -1.787 174.964 176.870 -0.198 0.000 1.022 175 L CA -0.214 54.598 54.840 -0.047 0.000 0.814 175 L CB 0.308 42.280 42.059 -0.146 0.000 1.217 175 L HN 0.518 nan 8.230 nan 0.000 0.420 176 W N 3.318 124.512 121.300 -0.177 0.000 2.804 176 W HA 0.761 5.419 4.660 -0.003 0.000 0.352 176 W C -0.485 175.973 176.519 -0.102 0.000 1.153 176 W CA -0.477 56.785 57.345 -0.139 0.000 1.119 176 W CB 1.242 30.675 29.460 -0.046 0.000 1.448 176 W HN 0.549 nan 8.180 nan 0.000 0.600 177 E N 0.973 121.282 120.200 0.182 0.000 2.375 177 E HA 0.442 4.790 4.350 -0.002 0.000 0.280 177 E C -0.908 175.756 176.600 0.106 0.000 0.972 177 E CA -0.765 55.690 56.400 0.091 0.000 0.782 177 E CB 1.647 31.356 29.700 0.015 0.000 1.229 177 E HN 0.204 nan 8.360 nan 0.000 0.439 178 R N 0.000 120.544 120.500 0.073 0.000 2.786 178 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 178 R CA 0.000 56.140 56.100 0.067 0.000 0.921 178 R CB 0.000 30.334 30.300 0.056 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535