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 3ht1_1_A DATA FIRST_RESID 0 DATA SEQUENCE MMKRVHRTDV KAEIVREPGA KETTHRKLID TPDGADRFVL TEFEVSPNGS DATA SEQUENCE TPPHFHEWEH EIYVLEGSMG LVLPDQGRTE EVGPGEAIFI PRGEPHGFVT DATA SEQUENCE GPGQTCRFLV VAPCERPPVR NVFLSEDPYE YTQMPEYTSL LXXE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.017 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 1 M N 3.915 123.507 119.600 -0.013 0.000 2.284 1 M HA 0.181 4.643 4.480 -0.030 0.000 0.351 1 M C -0.256 176.039 176.300 -0.010 0.000 1.443 1 M CA 1.349 56.644 55.300 -0.009 0.000 1.031 1 M CB 0.443 33.040 32.600 -0.005 0.000 1.893 1 M HN 0.228 nan 8.290 nan 0.000 0.456 2 K N 5.352 125.746 120.400 -0.010 0.000 2.292 2 K HA 0.480 4.782 4.320 -0.030 0.000 0.257 2 K C -1.201 175.397 176.600 -0.004 0.000 0.940 2 K CA -0.556 55.725 56.287 -0.010 0.000 0.811 2 K CB 1.468 33.958 32.500 -0.016 0.000 1.120 2 K HN 0.726 nan 8.250 nan 0.000 0.428 3 R N 2.746 123.246 120.500 0.000 0.000 2.476 3 R HA 0.478 4.800 4.340 -0.030 0.000 0.305 3 R C -1.712 174.595 176.300 0.012 0.000 0.965 3 R CA -0.705 55.399 56.100 0.008 0.000 0.867 3 R CB 2.217 32.525 30.300 0.013 0.000 1.176 3 R HN 0.380 nan 8.270 nan 0.000 0.447 4 V N 3.131 123.053 119.914 0.013 0.000 2.888 4 V HA 0.298 4.400 4.120 -0.030 0.000 0.309 4 V C -1.261 174.855 176.094 0.038 0.000 1.114 4 V CA -0.771 61.543 62.300 0.023 0.000 0.940 4 V CB 2.000 33.821 31.823 -0.004 0.000 1.021 4 V HN 0.850 nan 8.190 nan 0.000 0.426 5 H N 4.617 123.677 119.070 -0.016 0.000 2.582 5 H HA 0.399 4.938 4.556 -0.029 0.000 0.345 5 H C 1.503 176.819 175.328 -0.020 0.000 1.104 5 H CA 0.591 56.631 56.048 -0.015 0.000 1.390 5 H CB 1.232 30.988 29.762 -0.011 0.000 1.461 5 H HN 0.701 nan 8.280 nan 0.000 0.551 6 R N 1.225 121.370 120.500 -0.592 0.000 2.117 6 R HA -0.168 4.154 4.340 -0.030 0.000 0.243 6 R C 1.322 177.536 176.300 -0.144 0.000 1.143 6 R CA 1.944 57.849 56.100 -0.325 0.000 0.968 6 R CB -0.962 29.130 30.300 -0.348 0.000 0.863 6 R HN 0.670 nan 8.270 nan 0.000 0.444 7 T N -2.067 112.491 114.554 0.006 0.000 3.072 7 T HA -0.006 4.326 4.350 -0.030 0.000 0.266 7 T C 0.894 175.637 174.700 0.072 0.000 1.127 7 T CA 0.850 63.014 62.100 0.106 0.000 1.107 7 T CB 0.029 69.031 68.868 0.222 0.000 0.910 7 T HN 0.176 nan 8.240 nan 0.000 0.513 8 D N 1.034 121.477 120.400 0.072 0.000 2.340 8 D HA 0.218 4.840 4.640 -0.030 0.000 0.217 8 D C -0.271 176.023 176.300 -0.010 0.000 1.081 8 D CA 0.065 54.085 54.000 0.033 0.000 0.842 8 D CB 0.659 41.489 40.800 0.051 0.000 0.934 8 D HN 0.306 nan 8.370 nan 0.000 0.511 9 V N 1.379 121.271 119.914 -0.036 0.000 2.357 9 V HA 0.134 4.236 4.120 -0.030 0.000 0.284 9 V C 0.404 176.451 176.094 -0.079 0.000 1.018 9 V CA -1.133 61.126 62.300 -0.068 0.000 0.841 9 V CB 2.020 33.787 31.823 -0.093 0.000 0.991 9 V HN -0.154 nan 8.190 nan 0.000 0.437 10 K N 3.586 123.939 120.400 -0.078 0.000 2.448 10 K HA 0.412 4.714 4.320 -0.030 0.000 0.278 10 K C 0.343 176.878 176.600 -0.109 0.000 1.009 10 K CA -0.033 56.208 56.287 -0.076 0.000 0.995 10 K CB 0.594 33.055 32.500 -0.066 0.000 0.917 10 K HN 0.860 nan 8.250 nan 0.000 0.481 11 A N 4.908 127.680 122.820 -0.081 0.000 2.354 11 A HA 0.170 4.473 4.320 -0.030 0.000 0.281 11 A C -0.649 176.901 177.584 -0.055 0.000 1.174 11 A CA -0.352 51.636 52.037 -0.082 0.000 0.828 11 A CB 0.328 19.299 19.000 -0.049 0.000 1.099 11 A HN 0.709 nan 8.150 nan 0.000 0.516 12 E N 2.153 122.317 120.200 -0.060 0.000 2.195 12 E HA 0.323 4.655 4.350 -0.030 0.000 0.271 12 E C -0.137 176.560 176.600 0.162 0.000 0.923 12 E CA -0.785 55.626 56.400 0.017 0.000 0.790 12 E CB 1.600 31.268 29.700 -0.052 0.000 1.155 12 E HN 0.527 nan 8.360 nan 0.000 0.402 13 I N 2.397 123.043 120.570 0.127 0.000 2.775 13 I HA -0.070 4.082 4.170 -0.030 0.000 0.290 13 I C 1.116 177.320 176.117 0.145 0.000 1.203 13 I CA 0.205 61.581 61.300 0.127 0.000 1.433 13 I CB -0.179 37.877 38.000 0.093 0.000 1.354 13 I HN 0.264 nan 8.210 nan 0.000 0.579 14 V N 6.467 126.407 119.914 0.043 0.000 3.139 14 V HA 0.158 4.260 4.120 -0.030 0.000 0.307 14 V C 1.436 177.526 176.094 -0.007 0.000 1.095 14 V CA -0.256 61.965 62.300 -0.132 0.000 1.160 14 V CB 0.344 32.108 31.823 -0.098 0.000 1.003 14 V HN 0.775 nan 8.190 nan 0.000 0.489 15 R N 0.720 121.216 120.500 -0.008 0.000 2.246 15 R HA 0.140 4.462 4.340 -0.030 0.000 0.199 15 R C 0.835 177.155 176.300 0.032 0.000 0.984 15 R CA 0.234 56.358 56.100 0.039 0.000 1.015 15 R CB -0.066 30.266 30.300 0.054 0.000 0.930 15 R HN 0.941 nan 8.270 nan 0.000 0.475 16 E N 3.400 123.620 120.200 0.034 0.000 2.493 16 E HA 0.030 4.362 4.350 -0.030 0.000 0.255 16 E C -2.169 174.424 176.600 -0.013 0.000 0.999 16 E CA -1.749 54.671 56.400 0.033 0.000 0.934 16 E CB 0.528 30.271 29.700 0.072 0.000 0.940 16 E HN -0.080 nan 8.360 nan 0.000 0.473 17 P HA 0.065 nan 4.420 nan 0.000 0.268 17 P C 0.323 177.486 177.300 -0.228 0.000 1.204 17 P CA 0.866 63.902 63.100 -0.106 0.000 0.768 17 P CB 0.864 32.523 31.700 -0.068 0.000 0.842 18 G N 1.598 110.076 108.800 -0.538 0.000 2.179 18 G HA2 -0.199 3.743 3.960 -0.030 0.000 0.260 18 G HA3 -0.199 3.743 3.960 -0.030 0.000 0.260 18 G C 0.462 175.203 174.900 -0.265 0.000 0.977 18 G CA 0.009 44.594 45.100 -0.859 0.000 0.641 18 G HN 0.855 nan 8.290 nan 0.000 0.533 19 A N -0.065 122.703 122.820 -0.086 0.000 2.407 19 A HA 0.651 4.953 4.320 -0.030 0.000 0.248 19 A C 0.429 178.119 177.584 0.177 0.000 1.082 19 A CA 0.640 52.729 52.037 0.087 0.000 0.785 19 A CB 0.385 19.432 19.000 0.079 0.000 1.020 19 A HN 0.476 nan 8.150 nan 0.000 0.489 20 K N 1.349 121.882 120.400 0.222 0.000 2.345 20 K HA 0.429 4.731 4.320 -0.030 0.000 0.255 20 K C -0.714 175.987 176.600 0.169 0.000 0.934 20 K CA -0.733 55.688 56.287 0.222 0.000 0.801 20 K CB 1.497 34.132 32.500 0.225 0.000 1.137 20 K HN 0.659 nan 8.250 nan 0.000 0.424 21 E N -0.185 120.099 120.200 0.140 0.000 2.586 21 E HA -0.165 4.168 4.350 -0.030 0.000 0.259 21 E C -0.957 175.716 176.600 0.121 0.000 1.107 21 E CA 1.037 57.506 56.400 0.115 0.000 0.754 21 E CB -1.747 28.017 29.700 0.106 0.000 1.335 21 E HN 0.660 nan 8.360 nan 0.000 0.411 22 T N 0.650 115.281 114.554 0.128 0.000 2.841 22 T HA 0.526 4.858 4.350 -0.030 0.000 0.285 22 T C 0.241 175.012 174.700 0.119 0.000 0.991 22 T CA -0.093 62.090 62.100 0.138 0.000 0.966 22 T CB 2.038 71.008 68.868 0.169 0.000 0.962 22 T HN 0.235 nan 8.240 nan 0.000 0.438 23 T N -0.230 114.384 114.554 0.100 0.000 2.926 23 T HA 0.789 5.122 4.350 -0.030 0.000 0.289 23 T C -1.098 173.610 174.700 0.014 0.000 1.054 23 T CA -0.981 61.169 62.100 0.083 0.000 1.015 23 T CB 1.735 70.630 68.868 0.045 0.000 1.167 23 T HN 0.774 nan 8.240 nan 0.000 0.526 24 H N -0.596 118.313 119.070 -0.268 0.000 2.930 24 H HA 0.629 5.167 4.556 -0.029 0.000 0.371 24 H C -1.432 173.676 175.328 -0.367 0.000 1.169 24 H CA -1.347 54.353 56.048 -0.581 0.000 1.157 24 H CB 1.205 30.415 29.762 -0.920 0.000 1.789 24 H HN 0.751 nan 8.280 nan 0.000 0.547 25 R N 1.920 122.202 120.500 -0.363 0.000 2.409 25 R HA 0.311 4.633 4.340 -0.030 0.000 0.313 25 R C -0.501 175.621 176.300 -0.296 0.000 0.953 25 R CA -0.747 55.171 56.100 -0.303 0.000 0.849 25 R CB 2.022 32.201 30.300 -0.203 0.000 1.171 25 R HN 0.497 nan 8.270 nan 0.000 0.458 26 K N 4.247 124.470 120.400 -0.294 0.000 2.111 26 K HA 0.095 4.398 4.320 -0.030 0.000 0.249 26 K C 1.001 177.523 176.600 -0.129 0.000 1.157 26 K CA -0.046 56.122 56.287 -0.199 0.000 1.048 26 K CB 0.423 32.804 32.500 -0.199 0.000 1.498 26 K HN 0.485 nan 8.250 nan 0.000 0.344 27 L N 1.687 122.848 121.223 -0.104 0.000 2.027 27 L HA -0.037 4.285 4.340 -0.030 0.000 0.206 27 L C 0.839 177.679 176.870 -0.050 0.000 1.074 27 L CA 1.179 55.974 54.840 -0.076 0.000 0.745 27 L CB -0.079 41.941 42.059 -0.065 0.000 0.898 27 L HN 0.468 nan 8.230 nan 0.000 0.433 28 I N -0.652 119.900 120.570 -0.030 0.000 2.478 28 I HA 0.323 4.475 4.170 -0.030 0.000 0.287 28 I C -1.106 174.996 176.117 -0.024 0.000 1.042 28 I CA -0.479 60.808 61.300 -0.021 0.000 1.067 28 I CB 1.989 39.990 38.000 0.002 0.000 1.233 28 I HN -0.078 nan 8.210 nan 0.000 0.431 29 D N 2.051 122.425 120.400 -0.042 0.000 2.652 29 D HA 0.263 4.885 4.640 -0.030 0.000 0.285 29 D C 1.013 177.277 176.300 -0.060 0.000 1.173 29 D CA -0.101 53.871 54.000 -0.047 0.000 0.981 29 D CB 1.799 42.568 40.800 -0.052 0.000 1.440 29 D HN 0.560 nan 8.370 nan 0.000 0.485 30 T N -2.281 112.236 114.554 -0.062 0.000 2.759 30 T HA -0.034 4.298 4.350 -0.030 0.000 0.269 30 T C -1.152 173.513 174.700 -0.059 0.000 1.042 30 T CA 1.192 63.252 62.100 -0.067 0.000 1.140 30 T CB -1.148 67.682 68.868 -0.064 0.000 0.864 30 T HN 0.237 nan 8.240 nan 0.000 0.455 31 P HA 0.024 nan 4.420 nan 0.000 0.225 31 P C 0.893 178.166 177.300 -0.045 0.000 1.148 31 P CA 0.937 64.010 63.100 -0.046 0.000 0.779 31 P CB -0.172 31.502 31.700 -0.043 0.000 0.780 32 D N -1.679 118.692 120.400 -0.049 0.000 2.347 32 D HA 0.050 4.672 4.640 -0.030 0.000 0.215 32 D C 1.645 177.913 176.300 -0.053 0.000 0.976 32 D CA 1.273 55.245 54.000 -0.047 0.000 0.884 32 D CB -0.118 40.655 40.800 -0.046 0.000 0.915 32 D HN 0.213 nan 8.370 nan 0.000 0.526 33 G N 0.389 109.151 108.800 -0.063 0.000 2.184 33 G HA2 -0.146 3.796 3.960 -0.030 0.000 0.206 33 G HA3 -0.146 3.796 3.960 -0.030 0.000 0.206 33 G C 0.472 175.310 174.900 -0.102 0.000 0.995 33 G CA -0.001 45.057 45.100 -0.071 0.000 0.651 33 G HN 0.560 nan 8.290 nan 0.000 0.511 34 A N 0.993 123.740 122.820 -0.121 0.000 2.492 34 A HA 0.533 4.835 4.320 -0.030 0.000 0.254 34 A C 1.075 178.554 177.584 -0.176 0.000 1.091 34 A CA 1.097 53.020 52.037 -0.191 0.000 0.768 34 A CB 0.251 19.140 19.000 -0.186 0.000 1.028 34 A HN 0.809 nan 8.150 nan 0.000 0.498 35 D N 0.955 121.228 120.400 -0.212 0.000 2.520 35 D HA 0.081 4.703 4.640 -0.030 0.000 0.223 35 D C 1.074 177.288 176.300 -0.144 0.000 1.186 35 D CA 0.117 54.030 54.000 -0.145 0.000 0.821 35 D CB 0.133 40.870 40.800 -0.106 0.000 1.072 35 D HN 0.581 nan 8.370 nan 0.000 0.518 36 R N -0.625 119.733 120.500 -0.236 0.000 2.320 36 R HA 0.298 4.620 4.340 -0.030 0.000 0.193 36 R C -0.240 176.065 176.300 0.008 0.000 0.885 36 R CA 0.327 56.363 56.100 -0.107 0.000 1.085 36 R CB 0.753 31.024 30.300 -0.049 0.000 1.253 36 R HN 0.165 nan 8.270 nan 0.000 0.636 37 F N -0.170 119.789 119.950 0.014 0.000 2.645 37 F HA 0.677 5.187 4.527 -0.028 0.000 0.310 37 F C -0.660 175.154 175.800 0.024 0.000 1.102 37 F CA -1.749 56.268 58.000 0.029 0.000 0.952 37 F CB 1.063 40.097 39.000 0.057 0.000 1.326 37 F HN -0.249 nan 8.300 nan 0.000 0.456 38 V N 0.313 120.376 119.914 0.248 0.000 3.102 38 V HA 0.885 4.987 4.120 -0.030 0.000 0.312 38 V C -1.937 174.279 176.094 0.202 0.000 1.135 38 V CA -1.086 61.300 62.300 0.144 0.000 1.022 38 V CB 1.872 33.730 31.823 0.059 0.000 1.056 38 V HN 1.080 nan 8.190 nan 0.000 0.436 39 L N 1.751 123.057 121.223 0.137 0.000 2.376 39 L HA 0.884 5.206 4.340 -0.030 0.000 0.275 39 L C -0.324 176.587 176.870 0.068 0.000 0.987 39 L CA 0.398 55.315 54.840 0.128 0.000 0.828 39 L CB 1.827 43.950 42.059 0.107 0.000 1.249 39 L HN 1.032 nan 8.230 nan 0.000 0.409 40 T N 3.550 118.159 114.554 0.092 0.000 2.861 40 T HA 0.384 4.717 4.350 -0.030 0.000 0.287 40 T C -1.059 173.609 174.700 -0.054 0.000 1.003 40 T CA -0.513 61.573 62.100 -0.023 0.000 0.977 40 T CB 1.813 70.682 68.868 0.001 0.000 0.996 40 T HN 0.580 nan 8.240 nan 0.000 0.448 41 E N 2.467 122.546 120.200 -0.202 0.000 2.134 41 E HA 0.455 4.787 4.350 -0.030 0.000 0.278 41 E C -1.196 175.152 176.600 -0.421 0.000 0.959 41 E CA -0.527 55.752 56.400 -0.202 0.000 0.783 41 E CB 0.596 30.209 29.700 -0.146 0.000 1.095 41 E HN 0.417 nan 8.360 nan 0.000 0.399 42 F N 2.449 122.096 119.950 -0.505 0.000 2.432 42 F HA 0.355 4.867 4.527 -0.026 0.000 0.329 42 F C 0.408 175.876 175.800 -0.552 0.000 1.076 42 F CA -0.553 57.065 58.000 -0.636 0.000 1.018 42 F CB 1.657 39.947 39.000 -1.183 0.000 1.201 42 F HN 0.439 nan 8.300 nan 0.000 0.489 43 E N 1.443 121.573 120.200 -0.116 0.000 2.274 43 E HA 0.518 4.850 4.350 -0.030 0.000 0.269 43 E C -1.986 174.664 176.600 0.083 0.000 0.891 43 E CA -0.571 55.824 56.400 -0.008 0.000 0.784 43 E CB 1.822 31.520 29.700 -0.003 0.000 1.225 43 E HN 0.392 nan 8.360 nan 0.000 0.412 44 V N 3.596 123.603 119.914 0.154 0.000 2.347 44 V HA 0.323 4.425 4.120 -0.030 0.000 0.280 44 V C 0.178 176.350 176.094 0.130 0.000 1.021 44 V CA -0.559 61.842 62.300 0.168 0.000 0.847 44 V CB 1.231 33.189 31.823 0.226 0.000 0.990 44 V HN 0.672 nan 8.190 nan 0.000 0.444 45 S N 6.272 122.036 115.700 0.107 0.000 2.661 45 S HA 0.452 4.904 4.470 -0.030 0.000 0.265 45 S C -2.369 172.282 174.600 0.085 0.000 1.225 45 S CA -0.893 57.358 58.200 0.085 0.000 0.986 45 S CB 0.874 64.117 63.200 0.071 0.000 1.008 45 S HN 0.557 nan 8.310 nan 0.000 0.565 46 P HA 0.143 nan 4.420 nan 0.000 0.267 46 P C -0.288 177.053 177.300 0.069 0.000 1.200 46 P CA 0.263 63.402 63.100 0.064 0.000 0.772 46 P CB 0.140 31.869 31.700 0.049 0.000 0.855 47 N N -1.268 117.474 118.700 0.070 0.000 2.776 47 N HA -0.132 4.590 4.740 -0.030 0.000 0.250 47 N C 0.398 175.965 175.510 0.096 0.000 1.112 47 N CA 1.288 54.380 53.050 0.071 0.000 0.733 47 N CB -1.833 36.685 38.487 0.051 0.000 1.097 47 N HN 0.627 nan 8.380 nan 0.000 0.558 48 G N -0.341 108.530 108.800 0.119 0.000 2.451 48 G HA2 0.706 4.648 3.960 -0.030 0.000 0.303 48 G HA3 0.706 4.648 3.960 -0.030 0.000 0.303 48 G C -0.008 175.007 174.900 0.192 0.000 1.166 48 G CA 0.465 45.656 45.100 0.151 0.000 0.884 48 G HN 0.572 nan 8.290 nan 0.000 0.514 49 S N -1.278 114.559 115.700 0.228 0.000 2.597 49 S HA 0.717 5.170 4.470 -0.030 0.000 0.274 49 S C -0.666 174.100 174.600 0.276 0.000 1.132 49 S CA -0.339 58.034 58.200 0.287 0.000 0.835 49 S CB 1.485 64.905 63.200 0.367 0.000 1.092 49 S HN 1.488 nan 8.310 nan 0.000 0.457 50 T N -1.008 113.680 114.554 0.223 0.000 2.887 50 T HA 0.794 5.127 4.350 -0.030 0.000 0.288 50 T C -3.321 171.223 174.700 -0.261 0.000 1.021 50 T CA -2.309 59.825 62.100 0.056 0.000 1.000 50 T CB 1.567 70.484 68.868 0.081 0.000 1.034 50 T HN 0.505 nan 8.240 nan 0.000 0.467 51 P HA 0.304 nan 4.420 nan 0.000 0.271 51 P C -2.707 174.224 177.300 -0.615 0.000 1.226 51 P CA -1.393 61.021 63.100 -1.144 0.000 0.765 51 P CB -0.559 30.665 31.700 -0.793 0.000 0.835 52 P HA 0.036 nan 4.420 nan 0.000 0.265 52 P C -0.183 176.963 177.300 -0.257 0.000 1.193 52 P CA 0.703 63.617 63.100 -0.310 0.000 0.765 52 P CB 0.090 31.768 31.700 -0.036 0.000 0.823 53 H N 0.639 119.488 119.070 -0.370 0.000 2.942 53 H HA 0.747 5.287 4.556 -0.028 0.000 0.316 53 H C -1.272 173.863 175.328 -0.321 0.000 1.323 53 H CA -1.165 54.694 56.048 -0.316 0.000 1.144 53 H CB 1.408 30.995 29.762 -0.292 0.000 1.866 53 H HN 0.330 nan 8.280 nan 0.000 0.545 54 F N -0.922 118.890 119.950 -0.231 0.000 2.645 54 F HA 0.672 5.181 4.527 -0.029 0.000 0.310 54 F C -1.597 173.968 175.800 -0.390 0.000 1.102 54 F CA -0.909 56.860 58.000 -0.385 0.000 0.952 54 F CB 1.551 40.391 39.000 -0.268 0.000 1.326 54 F HN 0.996 nan 8.300 nan 0.000 0.456 55 H N -2.063 116.877 119.070 -0.217 0.000 3.037 55 H HA 0.429 4.968 4.556 -0.028 0.000 0.336 55 H C -1.395 173.779 175.328 -0.257 0.000 1.323 55 H CA -1.078 54.735 56.048 -0.392 0.000 1.159 55 H CB 1.017 30.286 29.762 -0.821 0.000 1.882 55 H HN 0.521 nan 8.280 nan 0.000 0.535 56 E N 2.387 122.648 120.200 0.102 0.000 2.594 56 E HA 0.068 4.400 4.350 -0.030 0.000 0.300 56 E C -0.813 175.990 176.600 0.338 0.000 1.568 56 E CA -0.019 56.483 56.400 0.170 0.000 1.811 56 E CB -0.350 29.448 29.700 0.163 0.000 1.458 56 E HN 0.558 nan 8.360 nan 0.000 0.470 57 W N 1.115 122.490 121.300 0.125 0.000 3.800 57 W HA 0.241 4.886 4.660 -0.024 0.000 0.299 57 W C -0.176 176.373 176.519 0.049 0.000 1.231 57 W CA -0.903 56.488 57.345 0.078 0.000 1.232 57 W CB -0.056 29.417 29.460 0.021 0.000 1.291 57 W HN -0.134 nan 8.180 nan 0.000 0.514 58 E N 2.823 123.130 120.200 0.179 0.000 2.373 58 E HA 0.219 4.551 4.350 -0.030 0.000 0.263 58 E C -0.844 175.783 176.600 0.045 0.000 1.073 58 E CA -0.024 56.370 56.400 -0.010 0.000 0.894 58 E CB 1.262 31.037 29.700 0.124 0.000 1.008 58 E HN 0.411 nan 8.360 nan 0.000 0.420 59 H N 0.939 120.003 119.070 -0.010 0.000 2.469 59 H HA 0.381 4.918 4.556 -0.032 0.000 0.342 59 H C -0.528 174.863 175.328 0.105 0.000 1.115 59 H CA -0.546 55.551 56.048 0.083 0.000 1.204 59 H CB 1.345 31.099 29.762 -0.014 0.000 1.492 59 H HN 0.509 nan 8.280 nan 0.000 0.499 60 E N 3.115 123.523 120.200 0.347 0.000 2.191 60 E HA 0.438 4.770 4.350 -0.030 0.000 0.263 60 E C -0.389 176.367 176.600 0.262 0.000 0.881 60 E CA -0.391 56.189 56.400 0.300 0.000 0.757 60 E CB 2.124 31.984 29.700 0.267 0.000 1.147 60 E HN 0.401 nan 8.360 nan 0.000 0.414 61 I N 2.596 123.304 120.570 0.229 0.000 2.569 61 I HA 0.368 4.520 4.170 -0.030 0.000 0.296 61 I C -1.226 175.043 176.117 0.253 0.000 1.028 61 I CA -1.053 60.384 61.300 0.228 0.000 1.082 61 I CB 1.536 39.616 38.000 0.134 0.000 1.264 61 I HN 0.517 nan 8.210 nan 0.000 0.429 62 Y N 5.428 125.819 120.300 0.152 0.000 2.346 62 Y HA 0.526 5.062 4.550 -0.024 0.000 0.332 62 Y C -0.876 175.111 175.900 0.145 0.000 0.985 62 Y CA -0.793 57.378 58.100 0.118 0.000 1.112 62 Y CB 1.557 40.076 38.460 0.099 0.000 1.170 62 Y HN 0.212 nan 8.280 nan 0.000 0.447 63 V N 8.252 128.061 119.914 -0.175 0.000 2.455 63 V HA 0.057 4.159 4.120 -0.030 0.000 0.273 63 V C 0.820 176.915 176.094 0.001 0.000 1.045 63 V CA 0.257 62.540 62.300 -0.028 0.000 0.976 63 V CB 0.818 32.575 31.823 -0.111 0.000 0.993 63 V HN 0.947 nan 8.190 nan 0.000 0.475 64 L N 2.764 124.095 121.223 0.179 0.000 2.145 64 L HA 0.273 4.595 4.340 -0.030 0.000 0.201 64 L C 0.874 177.817 176.870 0.122 0.000 1.075 64 L CA 0.811 55.771 54.840 0.201 0.000 0.773 64 L CB 0.171 42.346 42.059 0.192 0.000 0.936 64 L HN 0.705 nan 8.230 nan 0.000 0.451 65 E N -1.240 119.022 120.200 0.103 0.000 2.372 65 E HA 0.504 4.836 4.350 -0.030 0.000 0.279 65 E C -0.277 176.367 176.600 0.073 0.000 0.946 65 E CA 0.130 56.577 56.400 0.078 0.000 0.769 65 E CB 1.629 31.375 29.700 0.076 0.000 1.230 65 E HN 0.209 nan 8.360 nan 0.000 0.442 66 G N 1.756 110.589 108.800 0.054 0.000 2.645 66 G HA2 0.094 4.036 3.960 -0.030 0.000 0.239 66 G HA3 0.094 4.036 3.960 -0.030 0.000 0.239 66 G C -0.534 174.389 174.900 0.039 0.000 1.331 66 G CA -0.127 45.003 45.100 0.050 0.000 0.890 66 G HN 1.617 nan 8.290 nan 0.000 0.572 67 S N -1.339 114.385 115.700 0.039 0.000 2.579 67 S HA 0.892 5.344 4.470 -0.030 0.000 0.272 67 S C -0.408 174.212 174.600 0.032 0.000 1.141 67 S CA 0.316 58.529 58.200 0.021 0.000 0.843 67 S CB 2.240 65.448 63.200 0.013 0.000 1.122 67 S HN 2.337 nan 8.310 nan 0.000 0.468 68 M N -0.064 119.545 119.600 0.016 0.000 2.949 68 M HA 0.782 5.244 4.480 -0.030 0.000 0.270 68 M C -0.649 175.665 176.300 0.023 0.000 1.221 68 M CA -0.918 54.404 55.300 0.037 0.000 0.818 68 M CB 1.144 33.776 32.600 0.053 0.000 1.635 68 M HN 0.859 nan 8.290 nan 0.000 0.492 69 G N 1.318 110.143 108.800 0.041 0.000 2.332 69 G HA2 0.578 4.520 3.960 -0.030 0.000 0.310 69 G HA3 0.578 4.520 3.960 -0.030 0.000 0.310 69 G C -1.609 173.295 174.900 0.007 0.000 1.123 69 G CA -0.582 44.523 45.100 0.010 0.000 0.873 69 G HN 0.679 nan 8.290 nan 0.000 0.460 70 L N 4.266 125.456 121.223 -0.054 0.000 2.259 70 L HA 0.450 4.772 4.340 -0.030 0.000 0.288 70 L C -0.033 176.735 176.870 -0.171 0.000 1.051 70 L CA -0.506 54.233 54.840 -0.168 0.000 0.824 70 L CB 1.070 43.044 42.059 -0.140 0.000 1.206 70 L HN 0.217 nan 8.230 nan 0.000 0.429 71 V N 6.980 126.772 119.914 -0.204 0.000 2.488 71 V HA 0.207 4.309 4.120 -0.030 0.000 0.277 71 V C 0.389 176.404 176.094 -0.132 0.000 1.046 71 V CA -0.151 62.072 62.300 -0.128 0.000 0.986 71 V CB 1.037 32.825 31.823 -0.059 0.000 0.989 71 V HN 0.590 nan 8.190 nan 0.000 0.475 72 L N 7.343 128.510 121.223 -0.093 0.000 2.457 72 L HA 0.309 4.631 4.340 -0.030 0.000 0.252 72 L C -1.816 175.015 176.870 -0.065 0.000 1.132 72 L CA -1.331 53.457 54.840 -0.086 0.000 0.938 72 L CB 1.667 43.675 42.059 -0.085 0.000 1.246 72 L HN 0.447 nan 8.230 nan 0.000 0.476 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 0.666 177.925 177.300 -0.069 0.000 1.150 73 P CA 1.185 64.262 63.100 -0.039 0.000 0.843 73 P CB 0.308 31.959 31.700 -0.081 0.000 0.787 74 D N -1.469 118.871 120.400 -0.101 0.000 2.363 74 D HA -0.050 4.572 4.640 -0.030 0.000 0.220 74 D C 1.324 177.580 176.300 -0.075 0.000 0.994 74 D CA 0.793 54.732 54.000 -0.102 0.000 0.890 74 D CB -0.181 40.541 40.800 -0.131 0.000 0.906 74 D HN 0.333 nan 8.370 nan 0.000 0.530 75 Q N -1.071 118.690 119.800 -0.064 0.000 2.194 75 Q HA 0.305 4.627 4.340 -0.030 0.000 0.214 75 Q C 0.895 176.870 176.000 -0.042 0.000 0.838 75 Q CA 0.104 55.876 55.803 -0.052 0.000 0.972 75 Q CB 1.273 29.980 28.738 -0.053 0.000 1.131 75 Q HN 0.131 nan 8.270 nan 0.000 0.498 76 G N 2.538 111.317 108.800 -0.036 0.000 2.198 76 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.260 76 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.260 76 G C 0.008 174.888 174.900 -0.035 0.000 1.025 76 G CA 0.881 45.966 45.100 -0.025 0.000 0.769 76 G HN 0.397 nan 8.290 nan 0.000 0.507 77 R N -2.422 118.051 120.500 -0.045 0.000 2.766 77 R HA 0.778 5.100 4.340 -0.030 0.000 0.270 77 R C -1.411 174.847 176.300 -0.069 0.000 1.035 77 R CA -0.720 55.347 56.100 -0.055 0.000 0.911 77 R CB 0.764 31.035 30.300 -0.048 0.000 1.243 77 R HN 0.114 nan 8.270 nan 0.000 0.460 78 T N 0.734 115.244 114.554 -0.072 0.000 2.879 78 T HA 0.256 4.588 4.350 -0.030 0.000 0.290 78 T C -1.333 173.330 174.700 -0.061 0.000 0.993 78 T CA -0.596 61.458 62.100 -0.077 0.000 0.975 78 T CB 1.592 70.408 68.868 -0.085 0.000 0.981 78 T HN 0.591 nan 8.240 nan 0.000 0.439 79 E N 2.655 122.818 120.200 -0.062 0.000 2.166 79 E HA 0.284 4.616 4.350 -0.030 0.000 0.275 79 E C -0.516 176.058 176.600 -0.043 0.000 0.941 79 E CA -0.718 55.652 56.400 -0.050 0.000 0.784 79 E CB 0.775 30.445 29.700 -0.050 0.000 1.115 79 E HN 0.325 nan 8.360 nan 0.000 0.399 80 E N 2.718 122.898 120.200 -0.034 0.000 2.316 80 E HA 0.157 4.489 4.350 -0.030 0.000 0.275 80 E C -0.319 176.262 176.600 -0.032 0.000 1.029 80 E CA -0.186 56.198 56.400 -0.027 0.000 0.871 80 E CB 1.394 31.083 29.700 -0.019 0.000 1.022 80 E HN 0.423 nan 8.360 nan 0.000 0.418 81 V N -0.078 119.815 119.914 -0.036 0.000 2.815 81 V HA 1.001 5.103 4.120 -0.030 0.000 0.314 81 V C 0.220 176.287 176.094 -0.046 0.000 1.064 81 V CA -0.520 61.749 62.300 -0.050 0.000 0.952 81 V CB 1.954 33.734 31.823 -0.070 0.000 1.020 81 V HN 0.632 nan 8.190 nan 0.000 0.439 82 G N 1.595 110.362 108.800 -0.055 0.000 2.827 82 G HA2 0.752 4.694 3.960 -0.030 0.000 0.296 82 G HA3 0.752 4.694 3.960 -0.030 0.000 0.296 82 G C -3.402 171.456 174.900 -0.070 0.000 1.362 82 G CA -1.672 43.402 45.100 -0.044 0.000 0.809 82 G HN 0.651 nan 8.290 nan 0.000 0.522 83 P HA 0.283 nan 4.420 nan 0.000 0.266 83 P C 0.893 178.120 177.300 -0.122 0.000 1.195 83 P CA 1.762 64.825 63.100 -0.061 0.000 0.768 83 P CB 1.001 32.699 31.700 -0.002 0.000 0.838 84 G N 1.165 109.808 108.800 -0.261 0.000 2.179 84 G HA2 -0.245 3.697 3.960 -0.030 0.000 0.260 84 G HA3 -0.245 3.697 3.960 -0.030 0.000 0.260 84 G C -0.074 174.581 174.900 -0.409 0.000 0.977 84 G CA -0.234 44.672 45.100 -0.324 0.000 0.641 84 G HN 0.568 nan 8.290 nan 0.000 0.533 85 E N 0.482 120.441 120.200 -0.403 0.000 2.249 85 E HA 0.602 4.934 4.350 -0.030 0.000 0.280 85 E C 0.345 176.761 176.600 -0.307 0.000 1.016 85 E CA 0.115 56.360 56.400 -0.259 0.000 0.830 85 E CB 1.425 31.034 29.700 -0.152 0.000 1.081 85 E HN 0.595 nan 8.360 nan 0.000 0.395 86 A N 4.090 126.845 122.820 -0.109 0.000 2.304 86 A HA 0.595 4.898 4.320 -0.030 0.000 0.323 86 A C -0.546 177.072 177.584 0.055 0.000 1.195 86 A CA -0.551 51.507 52.037 0.036 0.000 0.826 86 A CB 0.336 19.425 19.000 0.148 0.000 1.184 86 A HN 0.587 nan 8.150 nan 0.000 0.496 87 I N 2.127 122.751 120.570 0.089 0.000 2.466 87 I HA 0.334 4.486 4.170 -0.030 0.000 0.289 87 I C -1.149 175.068 176.117 0.166 0.000 1.026 87 I CA -0.325 61.027 61.300 0.087 0.000 1.078 87 I CB 1.907 39.920 38.000 0.023 0.000 1.249 87 I HN 0.669 nan 8.210 nan 0.000 0.429 88 F N 8.039 128.002 119.950 0.022 0.000 2.411 88 F HA 0.632 5.140 4.527 -0.032 0.000 0.352 88 F C -0.724 175.074 175.800 -0.004 0.000 1.123 88 F CA -0.789 57.228 58.000 0.027 0.000 1.044 88 F CB 0.822 39.834 39.000 0.020 0.000 1.135 88 F HN 0.211 nan 8.300 nan 0.000 0.461 89 I N 8.815 128.972 120.570 -0.689 0.000 2.359 89 I HA 0.314 4.466 4.170 -0.030 0.000 0.284 89 I C -2.347 173.208 176.117 -0.937 0.000 1.018 89 I CA -2.110 58.796 61.300 -0.657 0.000 1.173 89 I CB 1.301 39.021 38.000 -0.466 0.000 1.326 89 I HN 0.418 nan 8.210 nan 0.000 0.462 90 P HA 0.152 nan 4.420 nan 0.000 0.272 90 P C -0.470 176.636 177.300 -0.324 0.000 1.230 90 P CA -0.500 62.254 63.100 -0.577 0.000 0.788 90 P CB 0.475 32.048 31.700 -0.212 0.000 0.949 91 R N 1.195 121.600 120.500 -0.157 0.000 2.523 91 R HA 0.168 4.490 4.340 -0.030 0.000 0.281 91 R C 1.449 177.685 176.300 -0.106 0.000 0.969 91 R CA 1.479 57.518 56.100 -0.101 0.000 1.093 91 R CB -0.957 29.354 30.300 0.017 0.000 0.917 91 R HN 0.920 nan 8.270 nan 0.000 0.408 92 G N 1.993 110.725 108.800 -0.113 0.000 2.225 92 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.254 92 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.254 92 G C 0.049 174.872 174.900 -0.128 0.000 0.988 92 G CA 0.388 45.458 45.100 -0.050 0.000 0.625 92 G HN 0.588 nan 8.290 nan 0.000 0.527 93 E N 2.396 122.502 120.200 -0.155 0.000 2.257 93 E HA 0.515 4.847 4.350 -0.030 0.000 0.278 93 E C -2.145 174.435 176.600 -0.035 0.000 1.049 93 E CA -1.899 54.416 56.400 -0.142 0.000 0.876 93 E CB 0.729 30.330 29.700 -0.166 0.000 1.035 93 E HN 0.258 nan 8.360 nan 0.000 0.419 94 P HA 0.142 nan 4.420 nan 0.000 0.271 94 P C -1.238 176.039 177.300 -0.039 0.000 1.216 94 P CA 0.254 63.310 63.100 -0.073 0.000 0.776 94 P CB 0.524 32.116 31.700 -0.180 0.000 0.881 95 H N -0.018 118.944 119.070 -0.180 0.000 3.068 95 H HA 0.751 5.286 4.556 -0.034 0.000 0.342 95 H C -1.128 173.940 175.328 -0.433 0.000 1.284 95 H CA -1.057 54.806 56.048 -0.308 0.000 1.181 95 H CB 1.083 30.646 29.762 -0.332 0.000 1.898 95 H HN 0.608 nan 8.280 nan 0.000 0.540 96 G N 0.344 108.832 108.800 -0.519 0.000 2.687 96 G HA2 0.553 4.495 3.960 -0.030 0.000 0.291 96 G HA3 0.553 4.495 3.960 -0.030 0.000 0.291 96 G C -2.175 172.256 174.900 -0.781 0.000 1.420 96 G CA -0.898 43.848 45.100 -0.590 0.000 0.796 96 G HN 0.315 nan 8.290 nan 0.000 0.485 97 F N -0.963 118.969 119.950 -0.029 0.000 2.563 97 F HA 0.792 5.303 4.527 -0.026 0.000 0.316 97 F C 0.008 175.852 175.800 0.074 0.000 1.076 97 F CA -0.999 56.994 58.000 -0.010 0.000 0.921 97 F CB 2.598 41.580 39.000 -0.029 0.000 1.209 97 F HN 0.401 nan 8.300 nan 0.000 0.462 98 V N 1.361 121.417 119.914 0.237 0.000 2.932 98 V HA 0.800 4.903 4.120 -0.030 0.000 0.307 98 V C -1.250 174.932 176.094 0.147 0.000 1.147 98 V CA -0.357 62.060 62.300 0.195 0.000 0.951 98 V CB 2.504 34.423 31.823 0.160 0.000 1.031 98 V HN 0.924 nan 8.190 nan 0.000 0.426 99 T N 2.508 117.144 114.554 0.136 0.000 2.900 99 T HA 0.838 5.170 4.350 -0.030 0.000 0.295 99 T C 0.156 174.905 174.700 0.081 0.000 1.044 99 T CA -0.041 62.118 62.100 0.099 0.000 0.995 99 T CB 1.644 70.574 68.868 0.103 0.000 1.072 99 T HN 1.196 nan 8.240 nan 0.000 0.473 100 G N 1.265 110.099 108.800 0.057 0.000 2.531 100 G HA2 0.669 4.611 3.960 -0.030 0.000 0.281 100 G HA3 0.669 4.611 3.960 -0.030 0.000 0.281 100 G C -2.801 172.124 174.900 0.043 0.000 1.382 100 G CA -1.864 43.262 45.100 0.044 0.000 1.045 100 G HN 0.641 nan 8.290 nan 0.000 0.533 101 P HA 0.259 nan 4.420 nan 0.000 0.272 101 P C 0.902 178.219 177.300 0.029 0.000 1.223 101 P CA 1.229 64.347 63.100 0.029 0.000 0.784 101 P CB 1.052 32.764 31.700 0.021 0.000 0.923 102 G N 0.197 109.015 108.800 0.030 0.000 2.304 102 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.252 102 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.252 102 G C 0.085 175.005 174.900 0.033 0.000 1.014 102 G CA -0.055 45.062 45.100 0.028 0.000 0.619 102 G HN 0.591 nan 8.290 nan 0.000 0.525 103 Q N 0.259 120.084 119.800 0.041 0.000 2.309 103 Q HA 0.649 4.971 4.340 -0.030 0.000 0.264 103 Q C -0.588 175.448 176.000 0.060 0.000 1.008 103 Q CA 0.047 55.879 55.803 0.047 0.000 0.853 103 Q CB 2.197 30.965 28.738 0.050 0.000 1.314 103 Q HN 0.217 nan 8.270 nan 0.000 0.448 104 T N 0.295 114.887 114.554 0.063 0.000 2.916 104 T HA 0.517 4.849 4.350 -0.030 0.000 0.305 104 T C -1.842 172.912 174.700 0.090 0.000 1.119 104 T CA -0.449 61.699 62.100 0.079 0.000 1.008 104 T CB 1.284 70.193 68.868 0.069 0.000 1.129 104 T HN 0.754 nan 8.240 nan 0.000 0.480 105 C N 4.699 124.075 119.300 0.126 0.000 2.609 105 C HA 0.812 5.254 4.460 -0.030 0.000 0.313 105 C C -0.694 174.429 174.990 0.222 0.000 1.175 105 C CA -0.681 58.436 59.018 0.165 0.000 1.434 105 C CB 1.017 28.857 27.740 0.166 0.000 2.005 105 C HN 1.073 nan 8.230 nan 0.000 0.471 106 R N 4.145 124.766 120.500 0.203 0.000 2.494 106 R HA 0.788 5.110 4.340 -0.030 0.000 0.305 106 R C -1.452 175.006 176.300 0.265 0.000 0.959 106 R CA -0.307 55.886 56.100 0.154 0.000 0.864 106 R CB 1.087 31.436 30.300 0.082 0.000 1.159 106 R HN 0.768 nan 8.270 nan 0.000 0.446 107 F N 1.926 121.911 119.950 0.059 0.000 2.641 107 F HA 0.470 4.986 4.527 -0.018 0.000 0.308 107 F C -1.738 174.141 175.800 0.131 0.000 1.105 107 F CA -1.342 56.699 58.000 0.069 0.000 0.964 107 F CB 1.125 40.114 39.000 -0.019 0.000 1.294 107 F HN 0.168 nan 8.300 nan 0.000 0.442 108 L N 3.134 124.536 121.223 0.297 0.000 2.350 108 L HA 0.721 5.044 4.340 -0.030 0.000 0.275 108 L C -0.628 176.436 176.870 0.324 0.000 1.099 108 L CA -1.215 53.767 54.840 0.236 0.000 0.808 108 L CB 1.604 43.788 42.059 0.209 0.000 1.149 108 L HN 0.578 nan 8.230 nan 0.000 0.442 109 V N 3.570 123.674 119.914 0.315 0.000 2.487 109 V HA 0.348 4.451 4.120 -0.030 0.000 0.298 109 V C -0.070 176.213 176.094 0.317 0.000 1.028 109 V CA -0.687 61.813 62.300 0.334 0.000 0.860 109 V CB 2.105 34.141 31.823 0.355 0.000 0.991 109 V HN 0.408 nan 8.190 nan 0.000 0.427 110 V N 3.979 124.072 119.914 0.297 0.000 2.439 110 V HA 0.863 4.966 4.120 -0.030 0.000 0.282 110 V C 0.435 176.738 176.094 0.349 0.000 1.039 110 V CA -0.153 62.312 62.300 0.274 0.000 0.913 110 V CB 1.296 33.231 31.823 0.185 0.000 0.983 110 V HN 1.037 nan 8.190 nan 0.000 0.460 111 A N 6.926 129.945 122.820 0.331 0.000 2.498 111 A HA 0.995 5.297 4.320 -0.030 0.000 0.298 111 A C -2.970 174.750 177.584 0.226 0.000 1.075 111 A CA -1.885 50.351 52.037 0.331 0.000 0.714 111 A CB 2.081 21.249 19.000 0.280 0.000 1.299 111 A HN 0.603 nan 8.150 nan 0.000 0.407 112 P HA 0.271 nan 4.420 nan 0.000 0.274 112 P C 0.574 177.848 177.300 -0.043 0.000 1.246 112 P CA -0.420 62.741 63.100 0.102 0.000 0.795 112 P CB 0.564 32.318 31.700 0.089 0.000 1.006 113 C N -0.723 118.558 119.300 -0.032 0.000 2.440 113 C HA -0.018 4.424 4.460 -0.030 0.000 0.278 113 C C 1.115 176.010 174.990 -0.158 0.000 1.295 113 C CA 0.791 59.753 59.018 -0.093 0.000 1.738 113 C CB -1.095 26.602 27.740 -0.071 0.000 1.987 113 C HN 0.508 nan 8.230 nan 0.000 0.492 114 E N 1.718 121.833 120.200 -0.142 0.000 2.180 114 E HA 0.263 4.595 4.350 -0.030 0.000 0.283 114 E C -0.222 176.180 176.600 -0.330 0.000 1.061 114 E CA 0.376 56.674 56.400 -0.169 0.000 0.861 114 E CB 0.308 29.963 29.700 -0.075 0.000 1.056 114 E HN 0.534 nan 8.360 nan 0.000 0.407 115 R N 3.852 124.078 120.500 -0.457 0.000 2.607 115 R HA 0.268 4.590 4.340 -0.030 0.000 0.278 115 R C -2.197 173.872 176.300 -0.385 0.000 1.637 115 R CA -1.498 54.050 56.100 -0.920 0.000 1.325 115 R CB 1.364 30.801 30.300 -1.439 0.000 1.211 115 R HN 0.319 nan 8.270 nan 0.000 0.565 116 P HA 0.128 nan 4.420 nan 0.000 0.271 116 P C -2.512 174.892 177.300 0.173 0.000 1.244 116 P CA -1.327 61.815 63.100 0.069 0.000 0.793 116 P CB -0.055 31.714 31.700 0.115 0.000 0.984 117 P HA -0.007 nan 4.420 nan 0.000 0.268 117 P C -0.215 177.098 177.300 0.022 0.000 1.205 117 P CA -0.093 63.038 63.100 0.052 0.000 0.771 117 P CB 0.139 31.835 31.700 -0.005 0.000 0.858 118 V N 1.654 121.541 119.914 -0.045 0.000 2.881 118 V HA 0.404 4.506 4.120 -0.030 0.000 0.303 118 V C 0.069 175.982 176.094 -0.302 0.000 1.070 118 V CA -0.389 61.771 62.300 -0.232 0.000 1.074 118 V CB 0.602 32.168 31.823 -0.429 0.000 1.012 118 V HN 0.354 nan 8.190 nan 0.000 0.482 119 R N 2.942 123.116 120.500 -0.544 0.000 2.494 119 R HA 0.489 4.811 4.340 -0.030 0.000 0.305 119 R C -0.809 175.170 176.300 -0.535 0.000 0.959 119 R CA -0.749 54.965 56.100 -0.644 0.000 0.864 119 R CB 1.221 30.846 30.300 -1.125 0.000 1.159 119 R HN 0.803 nan 8.270 nan 0.000 0.446 120 N N 1.042 119.586 118.700 -0.261 0.000 2.529 120 N HA 0.028 4.751 4.740 -0.030 0.000 0.278 120 N C 1.142 176.609 175.510 -0.072 0.000 1.146 120 N CA -0.214 52.758 53.050 -0.130 0.000 0.980 120 N CB 1.537 39.980 38.487 -0.073 0.000 1.124 120 N HN 0.266 nan 8.380 nan 0.000 0.458 121 V N 1.159 121.008 119.914 -0.108 0.000 2.358 121 V HA -0.078 4.024 4.120 -0.030 0.000 0.246 121 V C 0.308 176.108 176.094 -0.490 0.000 1.047 121 V CA 1.406 63.519 62.300 -0.312 0.000 1.035 121 V CB -0.417 31.041 31.823 -0.609 0.000 0.658 121 V HN 0.452 nan 8.190 nan 0.000 0.452 122 F N 0.254 120.209 119.950 0.008 0.000 2.388 122 F HA 0.562 5.067 4.527 -0.036 0.000 0.358 122 F C -0.111 175.694 175.800 0.009 0.000 1.122 122 F CA -0.733 57.279 58.000 0.020 0.000 1.056 122 F CB 0.563 39.583 39.000 0.033 0.000 1.155 122 F HN -0.119 nan 8.300 nan 0.000 0.461 123 L N 4.032 125.352 121.223 0.161 0.000 2.292 123 L HA 0.692 5.014 4.340 -0.030 0.000 0.284 123 L C -0.004 176.927 176.870 0.101 0.000 1.065 123 L CA -0.288 54.608 54.840 0.093 0.000 0.806 123 L CB 1.258 43.351 42.059 0.057 0.000 1.175 123 L HN 0.781 nan 8.230 nan 0.000 0.431 124 S N 0.214 115.961 115.700 0.078 0.000 2.567 124 S HA 0.248 4.700 4.470 -0.030 0.000 0.270 124 S C 0.056 174.688 174.600 0.053 0.000 1.152 124 S CA -0.905 57.337 58.200 0.070 0.000 0.835 124 S CB 1.791 65.042 63.200 0.085 0.000 1.115 124 S HN 0.647 nan 8.310 nan 0.000 0.459 125 E N 0.360 120.589 120.200 0.048 0.000 2.072 125 E HA -0.085 4.247 4.350 -0.030 0.000 0.190 125 E C -0.118 176.514 176.600 0.053 0.000 0.982 125 E CA 0.870 57.296 56.400 0.042 0.000 0.803 125 E CB 0.026 29.748 29.700 0.037 0.000 0.755 125 E HN 0.692 nan 8.360 nan 0.000 0.453 126 D N 0.685 121.124 120.400 0.066 0.000 2.339 126 D HA -0.006 4.616 4.640 -0.030 0.000 0.256 126 D C -1.766 174.595 176.300 0.101 0.000 1.214 126 D CA -2.040 52.019 54.000 0.097 0.000 0.877 126 D CB 1.289 42.148 40.800 0.098 0.000 1.111 126 D HN -0.033 nan 8.370 nan 0.000 0.478 127 P HA -0.079 nan 4.420 nan 0.000 0.242 127 P C 0.417 177.713 177.300 -0.007 0.000 1.197 127 P CA 0.566 63.661 63.100 -0.007 0.000 0.765 127 P CB -0.026 31.605 31.700 -0.115 0.000 0.936 128 Y N -0.168 120.180 120.300 0.080 0.000 2.482 128 Y HA 0.142 4.674 4.550 -0.031 0.000 0.270 128 Y C 2.511 178.286 175.900 -0.209 0.000 1.152 128 Y CA 0.161 58.230 58.100 -0.051 0.000 1.292 128 Y CB -0.285 38.126 38.460 -0.082 0.000 1.070 128 Y HN -0.000 nan 8.280 nan 0.000 0.528 129 E N 0.427 120.663 120.200 0.061 0.000 2.204 129 E HA -0.263 4.069 4.350 -0.030 0.000 0.195 129 E C 1.756 178.285 176.600 -0.118 0.000 0.990 129 E CA 1.562 57.952 56.400 -0.017 0.000 0.821 129 E CB -0.268 29.453 29.700 0.035 0.000 0.750 129 E HN 0.732 nan 8.360 nan 0.000 0.477 130 Y N 0.032 120.222 120.300 -0.183 0.000 2.241 130 Y HA -0.234 4.297 4.550 -0.033 0.000 0.286 130 Y C 2.378 177.971 175.900 -0.512 0.000 1.166 130 Y CA 1.511 59.355 58.100 -0.427 0.000 1.203 130 Y CB -1.498 36.675 38.460 -0.478 0.000 0.977 130 Y HN 0.025 nan 8.280 nan 0.000 0.529 131 T N -2.567 111.375 114.554 -1.021 0.000 2.929 131 T HA -0.173 4.159 4.350 -0.030 0.000 0.271 131 T C 1.443 176.037 174.700 -0.176 0.000 1.085 131 T CA 1.470 63.224 62.100 -0.575 0.000 1.125 131 T CB -0.351 68.195 68.868 -0.536 0.000 0.874 131 T HN 0.474 nan 8.240 nan 0.000 0.494 132 Q N 0.058 119.755 119.800 -0.171 0.000 2.398 132 Q HA 0.375 4.697 4.340 -0.030 0.000 0.204 132 Q C 0.526 176.486 176.000 -0.067 0.000 0.932 132 Q CA 0.334 56.084 55.803 -0.088 0.000 0.916 132 Q CB -0.122 28.572 28.738 -0.073 0.000 1.024 132 Q HN 0.602 nan 8.270 nan 0.000 0.504 133 M N 1.413 120.950 119.600 -0.103 0.000 2.162 133 M HA 0.124 4.586 4.480 -0.030 0.000 0.356 133 M C -1.661 174.598 176.300 -0.069 0.000 1.303 133 M CA -1.802 53.429 55.300 -0.113 0.000 1.116 133 M CB 0.796 33.242 32.600 -0.255 0.000 1.632 133 M HN -0.124 nan 8.290 nan 0.000 0.469 134 P HA -0.174 nan 4.420 nan 0.000 0.217 134 P C 0.464 177.755 177.300 -0.016 0.000 1.148 134 P CA 1.413 64.500 63.100 -0.021 0.000 0.828 134 P CB 0.126 31.822 31.700 -0.007 0.000 0.783 135 E N -2.094 118.099 120.200 -0.012 0.000 2.274 135 E HA -0.166 4.167 4.350 -0.030 0.000 0.194 135 E C 1.855 178.487 176.600 0.053 0.000 0.996 135 E CA 0.772 57.211 56.400 0.066 0.000 0.840 135 E CB -0.964 28.867 29.700 0.218 0.000 0.772 135 E HN 0.392 nan 8.360 nan 0.000 0.491 136 Y N 1.045 121.165 120.300 -0.300 0.000 2.231 136 Y HA -0.129 4.409 4.550 -0.020 0.000 0.294 136 Y C 2.354 178.209 175.900 -0.075 0.000 1.120 136 Y CA 1.772 59.734 58.100 -0.230 0.000 1.141 136 Y CB -0.498 37.703 38.460 -0.432 0.000 1.022 136 Y HN 0.128 nan 8.280 nan 0.000 0.523 137 T N -2.630 111.854 114.554 -0.117 0.000 2.833 137 T HA -0.213 4.119 4.350 -0.030 0.000 0.269 137 T C 2.187 176.793 174.700 -0.156 0.000 1.054 137 T CA 1.416 63.412 62.100 -0.172 0.000 1.135 137 T CB -1.011 67.824 68.868 -0.055 0.000 0.869 137 T HN 0.326 nan 8.240 nan 0.000 0.466 138 S N 1.016 116.660 115.700 -0.094 0.000 2.400 138 S HA 0.016 4.468 4.470 -0.030 0.000 0.232 138 S C 1.945 176.492 174.600 -0.088 0.000 1.025 138 S CA 0.855 59.014 58.200 -0.067 0.000 0.993 138 S CB -0.684 62.501 63.200 -0.025 0.000 0.808 138 S HN 0.608 nan 8.310 nan 0.000 0.478 139 L N 0.814 121.961 121.223 -0.126 0.000 2.201 139 L HA 0.083 4.405 4.340 -0.030 0.000 0.212 139 L C 1.206 177.974 176.870 -0.170 0.000 1.105 139 L CA 0.356 55.119 54.840 -0.128 0.000 0.775 139 L CB -0.489 41.497 42.059 -0.123 0.000 0.913 139 L HN 0.281 nan 8.230 nan 0.000 0.440 143 E N 0.000 120.142 120.200 -0.096 0.000 2.725 143 E HA 0.000 4.332 4.350 -0.030 0.000 0.291 143 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 143 E CB 0.000 nan 29.700 nan 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440