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 1wf4_1_o DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.599 176.600 -0.001 0.000 0.988 5 K CA 0.000 56.289 56.287 0.003 0.000 0.838 5 K CB 0.000 32.503 32.500 0.005 0.000 1.064 6 T N 0.855 115.408 114.554 -0.002 0.000 2.908 6 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 6 T C -1.089 173.595 174.700 -0.027 0.000 1.034 6 T CA -0.717 61.376 62.100 -0.011 0.000 1.010 6 T CB 1.824 70.689 68.868 -0.006 0.000 1.068 6 T HN 0.217 nan 8.240 nan 0.000 0.481 7 V N 2.520 122.411 119.914 -0.038 0.000 2.735 7 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 7 V C -0.564 175.486 176.094 -0.073 0.000 1.061 7 V CA -0.966 61.297 62.300 -0.061 0.000 0.913 7 V CB 1.885 33.678 31.823 -0.050 0.000 1.005 7 V HN 0.758 nan 8.190 nan 0.000 0.428 8 I N 3.733 124.236 120.570 -0.111 0.000 2.395 8 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 8 I C 0.481 176.544 176.117 -0.089 0.000 1.023 8 I CA 0.148 61.380 61.300 -0.113 0.000 1.350 8 I CB 0.734 38.625 38.000 -0.181 0.000 1.409 8 I HN 0.471 nan 8.210 nan 0.000 0.507 9 K N 7.286 127.646 120.400 -0.067 0.000 2.606 9 K HA 0.338 4.658 4.320 -0.000 0.000 0.196 9 K C -2.316 174.255 176.600 -0.049 0.000 1.048 9 K CA -1.512 54.743 56.287 -0.054 0.000 1.017 9 K CB 0.478 32.954 32.500 -0.040 0.000 1.413 9 K HN 0.394 nan 8.250 nan 0.000 0.568 10 P HA -0.019 nan 4.420 nan 0.000 0.271 10 P C -0.096 177.181 177.300 -0.039 0.000 1.233 10 P CA 0.043 63.112 63.100 -0.051 0.000 0.795 10 P CB 1.021 32.685 31.700 -0.060 0.000 0.936 11 L N -0.971 120.232 121.223 -0.033 0.000 2.670 11 L HA 0.467 4.807 4.340 -0.000 0.000 0.251 11 L C 1.329 178.185 176.870 -0.024 0.000 1.548 11 L CA -1.000 53.825 54.840 -0.026 0.000 1.643 11 L CB -0.487 41.559 42.059 -0.021 0.000 2.174 11 L HN 0.447 nan 8.230 nan 0.000 0.585 12 G N 1.547 110.336 108.800 -0.019 0.000 2.735 12 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.314 12 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.314 12 G C 0.467 175.356 174.900 -0.019 0.000 0.407 12 G CA 1.237 46.327 45.100 -0.016 0.000 1.432 12 G HN 0.937 nan 8.290 nan 0.000 0.308 13 D N -0.671 119.716 120.400 -0.021 0.000 3.077 13 D HA -0.246 4.394 4.640 -0.000 0.000 0.217 13 D C 0.494 176.775 176.300 -0.033 0.000 1.162 13 D CA 1.564 55.550 54.000 -0.024 0.000 0.943 13 D CB -1.526 39.263 40.800 -0.018 0.000 1.122 13 D HN 0.693 nan 8.370 nan 0.000 0.413 14 R N 0.045 120.523 120.500 -0.037 0.000 2.347 14 R HA 0.543 4.883 4.340 -0.000 0.000 0.304 14 R C 0.674 176.938 176.300 -0.060 0.000 1.072 14 R CA -0.109 55.962 56.100 -0.049 0.000 0.980 14 R CB 1.379 31.652 30.300 -0.046 0.000 0.986 14 R HN 0.263 nan 8.270 nan 0.000 0.448 15 V N 0.068 119.936 119.914 -0.077 0.000 3.193 15 V HA 0.631 4.751 4.120 -0.000 0.000 0.320 15 V C -0.153 175.879 176.094 -0.105 0.000 1.112 15 V CA -0.879 61.370 62.300 -0.085 0.000 1.026 15 V CB 2.022 33.794 31.823 -0.085 0.000 1.128 15 V HN 0.368 nan 8.190 nan 0.000 0.452 16 V N 1.907 121.757 119.914 -0.106 0.000 2.357 16 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 16 V C -0.149 175.895 176.094 -0.084 0.000 1.015 16 V CA -0.249 61.983 62.300 -0.114 0.000 0.827 16 V CB 1.356 33.079 31.823 -0.166 0.000 1.018 16 V HN 0.787 nan 8.190 nan 0.000 0.432 17 V N 4.064 123.930 119.914 -0.080 0.000 2.837 17 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 17 V C -0.019 176.141 176.094 0.109 0.000 1.059 17 V CA -0.897 61.382 62.300 -0.034 0.000 1.004 17 V CB 2.034 33.748 31.823 -0.181 0.000 1.045 17 V HN 0.732 nan 8.190 nan 0.000 0.465 18 K N 3.098 123.585 120.400 0.145 0.000 2.579 18 K HA 0.409 4.729 4.320 -0.000 0.000 0.225 18 K C -0.016 176.648 176.600 0.106 0.000 0.992 18 K CA -0.424 55.966 56.287 0.171 0.000 1.018 18 K CB 0.311 32.956 32.500 0.242 0.000 1.249 18 K HN 0.601 nan 8.250 nan 0.000 0.489 19 R N 2.347 122.913 120.500 0.110 0.000 2.531 19 R HA -0.048 4.292 4.340 -0.000 0.000 0.273 19 R C -0.038 176.307 176.300 0.075 0.000 0.974 19 R CA 0.950 57.128 56.100 0.130 0.000 1.088 19 R CB 0.061 30.427 30.300 0.110 0.000 0.880 19 R HN 0.545 nan 8.270 nan 0.000 0.426 20 I N 1.770 122.380 120.570 0.067 0.000 2.436 20 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 20 I C -0.317 175.809 176.117 0.016 0.000 1.010 20 I CA -1.130 60.191 61.300 0.036 0.000 1.098 20 I CB 1.969 39.991 38.000 0.037 0.000 1.266 20 I HN 0.370 nan 8.210 nan 0.000 0.434 21 E N 4.991 125.196 120.200 0.008 0.000 2.415 21 E HA 0.094 4.444 4.350 -0.000 0.000 0.263 21 E C -0.420 176.179 176.600 -0.002 0.000 0.995 21 E CA 0.110 56.511 56.400 0.001 0.000 0.915 21 E CB 0.308 30.007 29.700 -0.001 0.000 0.951 21 E HN 0.451 nan 8.360 nan 0.000 0.449 22 E N 1.796 121.992 120.200 -0.007 0.000 2.349 22 E HA 0.118 4.468 4.350 -0.000 0.000 0.265 22 E C -0.246 176.350 176.600 -0.007 0.000 1.064 22 E CA -0.389 56.005 56.400 -0.010 0.000 0.886 22 E CB 0.629 30.320 29.700 -0.015 0.000 1.036 22 E HN 0.301 nan 8.360 nan 0.000 0.413 23 E N 3.087 123.283 120.200 -0.006 0.000 2.492 23 E HA -0.103 4.247 4.350 -0.000 0.000 0.266 23 E C -1.339 175.258 176.600 -0.005 0.000 1.047 23 E CA -0.691 55.707 56.400 -0.004 0.000 0.968 23 E CB 0.134 29.831 29.700 -0.004 0.000 0.960 23 E HN 0.430 nan 8.360 nan 0.000 0.452 24 P HA -0.162 nan 4.420 nan 0.000 0.216 24 P C -0.168 177.130 177.300 -0.004 0.000 1.150 24 P CA 1.574 64.672 63.100 -0.004 0.000 0.837 24 P CB 0.408 32.106 31.700 -0.003 0.000 0.786 25 K N -0.593 119.804 120.400 -0.004 0.000 2.393 25 K HA 0.425 4.745 4.320 -0.000 0.000 0.241 25 K C 0.866 177.463 176.600 -0.004 0.000 1.055 25 K CA -0.551 55.733 56.287 -0.004 0.000 0.951 25 K CB 0.896 33.395 32.500 -0.003 0.000 1.285 25 K HN 0.017 nan 8.250 nan 0.000 0.500 26 T N -2.651 111.901 114.554 -0.004 0.000 2.819 26 T HA 0.180 4.530 4.350 -0.000 0.000 0.271 26 T C 0.906 175.604 174.700 -0.004 0.000 0.986 26 T CA -0.786 61.311 62.100 -0.005 0.000 0.989 26 T CB 0.587 69.452 68.868 -0.005 0.000 1.396 26 T HN 0.650 nan 8.240 nan 0.000 0.597 27 K N -0.518 119.880 120.400 -0.005 0.000 2.515 27 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 27 K C 1.446 178.044 176.600 -0.003 0.000 1.038 27 K CA 0.949 57.234 56.287 -0.004 0.000 0.967 27 K CB -0.351 32.146 32.500 -0.004 0.000 0.780 27 K HN 0.651 nan 8.250 nan 0.000 0.483 28 G N -0.081 108.717 108.800 -0.003 0.000 3.228 28 G HA2 0.319 4.279 3.960 -0.000 0.000 0.245 28 G HA3 0.319 4.279 3.960 -0.000 0.000 0.245 28 G C 0.769 175.668 174.900 -0.002 0.000 1.051 28 G CA -0.046 45.053 45.100 -0.003 0.000 0.809 28 G HN 0.443 nan 8.290 nan 0.000 0.531 29 G N 0.397 109.196 108.800 -0.003 0.000 2.175 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 29 G C 0.395 175.293 174.900 -0.003 0.000 0.982 29 G CA -0.008 45.091 45.100 -0.002 0.000 0.641 29 G HN 0.461 nan 8.290 nan 0.000 0.527 30 I N 2.235 122.803 120.570 -0.003 0.000 2.471 30 I HA 0.162 4.332 4.170 -0.000 0.000 0.294 30 I C 1.021 177.136 176.117 -0.003 0.000 1.123 30 I CA -0.324 60.975 61.300 -0.003 0.000 1.336 30 I CB 0.866 38.864 38.000 -0.003 0.000 1.430 30 I HN -0.092 nan 8.210 nan 0.000 0.533 31 V N 8.220 128.132 119.914 -0.003 0.000 2.420 31 V HA -0.069 4.051 4.120 -0.000 0.000 0.274 31 V C 0.438 176.530 176.094 -0.003 0.000 1.003 31 V CA 0.021 62.319 62.300 -0.003 0.000 1.092 31 V CB 0.182 32.004 31.823 -0.003 0.000 1.002 31 V HN 0.395 nan 8.190 nan 0.000 0.473 32 L N 9.961 131.182 121.223 -0.004 0.000 2.397 32 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 32 L C -1.430 175.438 176.870 -0.004 0.000 1.148 32 L CA -0.981 53.857 54.840 -0.004 0.000 0.825 32 L CB 0.883 42.939 42.059 -0.005 0.000 1.117 32 L HN 0.455 nan 8.230 nan 0.000 0.456 33 P HA 0.110 nan 4.420 nan 0.000 0.274 33 P C -0.553 176.746 177.300 -0.003 0.000 1.237 33 P CA -0.356 62.742 63.100 -0.003 0.000 0.793 33 P CB 0.684 32.382 31.700 -0.002 0.000 0.977 34 D N 0.354 120.753 120.400 -0.003 0.000 2.351 34 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 34 D C 1.354 177.653 176.300 -0.002 0.000 0.968 34 D CA 1.317 55.316 54.000 -0.002 0.000 0.899 34 D CB -0.388 40.411 40.800 -0.002 0.000 0.907 34 D HN 0.394 nan 8.370 nan 0.000 0.514 35 T N -0.193 114.360 114.554 -0.001 0.000 3.031 35 T HA 0.145 4.495 4.350 -0.000 0.000 0.254 35 T C 2.023 176.722 174.700 -0.001 0.000 1.060 35 T CA 0.655 62.755 62.100 -0.001 0.000 1.135 35 T CB 0.233 69.101 68.868 -0.000 0.000 0.896 35 T HN 0.166 nan 8.240 nan 0.000 0.472 36 A N 2.364 125.183 122.820 -0.002 0.000 1.897 36 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 36 A C 1.295 178.877 177.584 -0.004 0.000 1.181 36 A CA 0.637 52.672 52.037 -0.003 0.000 0.620 36 A CB -0.406 18.592 19.000 -0.003 0.000 0.821 36 A HN 0.612 nan 8.150 nan 0.000 0.443 37 K N 1.550 121.947 120.400 -0.005 0.000 2.297 37 K HA 0.336 4.656 4.320 -0.000 0.000 0.286 37 K C -0.786 175.810 176.600 -0.006 0.000 1.053 37 K CA -0.253 56.030 56.287 -0.007 0.000 0.940 37 K CB 0.879 33.375 32.500 -0.008 0.000 1.019 37 K HN 0.489 nan 8.250 nan 0.000 0.475 38 E N 2.639 122.834 120.200 -0.009 0.000 2.330 38 E HA 0.174 4.524 4.350 -0.000 0.000 0.256 38 E C -0.705 175.888 176.600 -0.012 0.000 1.146 38 E CA -1.095 55.301 56.400 -0.007 0.000 0.945 38 E CB 0.747 30.443 29.700 -0.007 0.000 1.182 38 E HN 0.410 nan 8.360 nan 0.000 0.480 39 K N 2.315 122.711 120.400 -0.006 0.000 2.412 39 K HA 0.109 4.429 4.320 -0.000 0.000 0.281 39 K C -2.085 174.489 176.600 -0.043 0.000 1.027 39 K CA -1.289 54.995 56.287 -0.006 0.000 0.989 39 K CB -0.112 32.400 32.500 0.019 0.000 0.935 39 K HN 0.336 nan 8.250 nan 0.000 0.475 40 P HA -0.085 nan 4.420 nan 0.000 0.267 40 P C -0.654 176.501 177.300 -0.242 0.000 1.200 40 P CA 0.308 63.354 63.100 -0.090 0.000 0.772 40 P CB 0.583 32.267 31.700 -0.027 0.000 0.855 41 Q N 0.655 120.230 119.800 -0.375 0.000 2.188 41 Q HA 0.157 4.497 4.340 -0.000 0.000 0.212 41 Q C 0.163 175.719 176.000 -0.740 0.000 0.846 41 Q CA 0.133 55.431 55.803 -0.841 0.000 0.989 41 Q CB 0.374 28.783 28.738 -0.549 0.000 1.114 41 Q HN 0.459 nan 8.270 nan 0.000 0.488 42 K N -0.026 120.227 120.400 -0.246 0.000 2.281 42 K HA 0.795 5.115 4.320 -0.000 0.000 0.242 42 K C -0.340 176.399 176.600 0.232 0.000 0.971 42 K CA -0.687 55.622 56.287 0.037 0.000 0.834 42 K CB 2.107 34.608 32.500 0.002 0.000 1.181 42 K HN 0.088 nan 8.250 nan 0.000 0.435 43 G N 0.916 109.848 108.800 0.220 0.000 2.340 43 G HA2 0.154 4.114 3.960 -0.000 0.000 0.298 43 G HA3 0.154 4.114 3.960 -0.000 0.000 0.298 43 G C -1.818 173.153 174.900 0.118 0.000 1.498 43 G CA -0.931 44.275 45.100 0.177 0.000 0.847 43 G HN 0.319 nan 8.290 nan 0.000 0.594 44 K N 0.193 120.644 120.400 0.084 0.000 2.138 44 K HA 0.593 4.913 4.320 -0.000 0.000 0.263 44 K C 0.057 176.679 176.600 0.038 0.000 0.965 44 K CA -0.730 55.591 56.287 0.056 0.000 0.868 44 K CB 2.496 35.026 32.500 0.049 0.000 1.083 44 K HN 0.291 nan 8.250 nan 0.000 0.443 45 V N 4.417 124.338 119.914 0.013 0.000 2.572 45 V HA 0.014 4.134 4.120 -0.000 0.000 0.291 45 V C 0.955 177.037 176.094 -0.021 0.000 1.039 45 V CA 0.054 62.344 62.300 -0.016 0.000 1.055 45 V CB 0.666 32.475 31.823 -0.024 0.000 0.969 45 V HN 0.700 nan 8.190 nan 0.000 0.482 46 I N 2.980 123.519 120.570 -0.050 0.000 4.154 46 I HA 0.450 4.620 4.170 -0.000 0.000 0.334 46 I C 0.746 176.802 176.117 -0.102 0.000 1.371 46 I CA 0.345 61.601 61.300 -0.074 0.000 1.110 46 I CB 0.194 38.125 38.000 -0.115 0.000 1.085 46 I HN 0.711 nan 8.210 nan 0.000 0.398 47 A N 1.078 123.842 122.820 -0.094 0.000 2.475 47 A HA 0.525 4.845 4.320 -0.000 0.000 0.300 47 A C -0.570 176.970 177.584 -0.073 0.000 1.089 47 A CA -0.387 51.596 52.037 -0.090 0.000 0.948 47 A CB -0.070 18.858 19.000 -0.121 0.000 1.508 47 A HN -0.142 nan 8.150 nan 0.000 0.385 48 V N 1.217 121.098 119.914 -0.055 0.000 2.953 48 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 48 V C 1.182 177.250 176.094 -0.044 0.000 1.073 48 V CA 0.449 62.721 62.300 -0.046 0.000 1.064 48 V CB 1.534 33.337 31.823 -0.034 0.000 1.047 48 V HN 1.208 nan 8.190 nan 0.000 0.478 49 G N 0.393 109.169 108.800 -0.040 0.000 3.042 49 G HA2 0.535 4.495 3.960 -0.000 0.000 0.278 49 G HA3 0.535 4.495 3.960 -0.000 0.000 0.278 49 G C -0.372 174.511 174.900 -0.027 0.000 1.371 49 G CA -0.610 44.469 45.100 -0.035 0.000 1.009 49 G HN 0.629 nan 8.290 nan 0.000 0.523 50 T N 0.139 114.679 114.554 -0.024 0.000 2.898 50 T HA 0.343 4.693 4.350 -0.000 0.000 0.331 50 T C 1.195 175.885 174.700 -0.018 0.000 1.085 50 T CA 0.833 62.922 62.100 -0.019 0.000 1.129 50 T CB 0.465 69.323 68.868 -0.017 0.000 1.054 50 T HN 0.816 nan 8.240 nan 0.000 0.540 51 G N 0.912 109.703 108.800 -0.014 0.000 2.651 51 G HA2 0.398 4.358 3.960 -0.000 0.000 0.260 51 G HA3 0.398 4.358 3.960 -0.000 0.000 0.260 51 G C -0.078 174.815 174.900 -0.011 0.000 1.216 51 G CA -0.940 44.153 45.100 -0.013 0.000 0.913 51 G HN 0.882 nan 8.290 nan 0.000 0.535 52 R N -0.579 119.916 120.500 -0.010 0.000 2.267 52 R HA 0.316 4.656 4.340 -0.000 0.000 0.319 52 R C -0.814 175.482 176.300 -0.006 0.000 1.067 52 R CA -0.686 55.409 56.100 -0.008 0.000 0.936 52 R CB 0.907 31.203 30.300 -0.006 0.000 1.006 52 R HN 0.089 nan 8.270 nan 0.000 0.452 53 V N 6.483 126.393 119.914 -0.006 0.000 2.409 53 V HA -0.014 4.106 4.120 -0.000 0.000 0.270 53 V C 1.396 177.488 176.094 -0.003 0.000 1.019 53 V CA 0.121 62.418 62.300 -0.004 0.000 1.066 53 V CB -0.302 31.518 31.823 -0.005 0.000 1.021 53 V HN 0.694 nan 8.190 nan 0.000 0.476 54 L N 3.703 124.925 121.223 -0.002 0.000 2.348 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.200 54 L C 1.785 178.654 176.870 -0.001 0.000 1.154 54 L CA 0.259 55.098 54.840 -0.001 0.000 0.856 54 L CB 0.171 42.230 42.059 -0.001 0.000 1.297 54 L HN 0.629 nan 8.230 nan 0.000 0.550 55 E N -0.142 120.058 120.200 -0.000 0.000 2.371 55 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 55 E C 0.637 177.237 176.600 -0.000 0.000 1.012 55 E CA 0.305 56.705 56.400 0.000 0.000 0.860 55 E CB 0.155 29.855 29.700 0.001 0.000 0.811 55 E HN 0.470 nan 8.360 nan 0.000 0.502 56 N N -0.003 118.697 118.700 -0.001 0.000 2.268 56 N HA 0.050 4.790 4.740 -0.000 0.000 0.204 56 N C 0.865 176.374 175.510 -0.001 0.000 1.124 56 N CA 0.664 53.714 53.050 -0.001 0.000 0.838 56 N CB 1.198 39.684 38.487 -0.001 0.000 0.994 56 N HN 0.215 nan 8.380 nan 0.000 0.489 57 G N 0.748 109.547 108.800 -0.002 0.000 2.168 57 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 57 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 57 G C -0.081 174.817 174.900 -0.003 0.000 0.977 57 G CA -0.024 45.075 45.100 -0.002 0.000 0.659 57 G HN 0.422 nan 8.290 nan 0.000 0.533 58 Q N 0.187 119.985 119.800 -0.003 0.000 2.295 58 Q HA 0.391 4.731 4.340 -0.000 0.000 0.259 58 Q C 0.387 176.385 176.000 -0.004 0.000 0.976 58 Q CA -0.290 55.511 55.803 -0.003 0.000 0.923 58 Q CB 0.788 29.525 28.738 -0.002 0.000 1.185 58 Q HN 0.385 nan 8.270 nan 0.000 0.410 59 R N 1.947 122.444 120.500 -0.005 0.000 2.248 59 R HA 0.199 4.539 4.340 -0.000 0.000 0.337 59 R C -0.636 175.661 176.300 -0.006 0.000 1.106 59 R CA -0.326 55.770 56.100 -0.006 0.000 0.959 59 R CB 0.455 30.751 30.300 -0.007 0.000 1.075 59 R HN 0.342 nan 8.270 nan 0.000 0.480 60 V N 6.237 126.148 119.914 -0.005 0.000 2.415 60 V HA 0.118 4.238 4.120 -0.000 0.000 0.267 60 V C -1.820 174.270 176.094 -0.007 0.000 1.042 60 V CA -1.739 60.558 62.300 -0.005 0.000 1.000 60 V CB 0.445 32.266 31.823 -0.004 0.000 1.015 60 V HN 0.537 nan 8.190 nan 0.000 0.478 61 P HA 0.175 nan 4.420 nan 0.000 0.269 61 P C -0.185 177.110 177.300 -0.009 0.000 1.215 61 P CA -0.292 62.802 63.100 -0.009 0.000 0.780 61 P CB 0.520 32.215 31.700 -0.008 0.000 0.898 62 L N 2.124 123.340 121.223 -0.012 0.000 2.416 62 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 62 L C 1.464 178.329 176.870 -0.008 0.000 1.161 62 L CA 0.199 55.032 54.840 -0.011 0.000 0.845 62 L CB -0.043 42.006 42.059 -0.017 0.000 1.119 62 L HN 0.450 nan 8.230 nan 0.000 0.464 63 E N 1.513 121.710 120.200 -0.005 0.000 2.526 63 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 63 E C -0.472 176.127 176.600 -0.002 0.000 1.091 63 E CA 0.071 56.470 56.400 -0.002 0.000 0.880 63 E CB 0.063 29.764 29.700 0.001 0.000 0.873 63 E HN 0.323 nan 8.360 nan 0.000 0.527 64 V N 1.906 121.817 119.914 -0.005 0.000 2.417 64 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 64 V C 0.036 176.125 176.094 -0.009 0.000 1.024 64 V CA -0.828 61.468 62.300 -0.006 0.000 0.861 64 V CB 1.681 33.499 31.823 -0.008 0.000 0.985 64 V HN 0.033 nan 8.190 nan 0.000 0.436 65 K N 2.810 123.206 120.400 -0.006 0.000 2.143 65 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 65 K C 0.081 176.675 176.600 -0.010 0.000 1.001 65 K CA -0.559 55.723 56.287 -0.008 0.000 0.915 65 K CB 1.361 33.858 32.500 -0.004 0.000 1.047 65 K HN 0.614 nan 8.250 nan 0.000 0.458 66 E N 1.101 121.292 120.200 -0.014 0.000 2.026 66 E HA -0.067 4.283 4.350 -0.000 0.000 0.249 66 E C 0.393 176.987 176.600 -0.010 0.000 1.273 66 E CA 0.314 56.703 56.400 -0.018 0.000 0.991 66 E CB -0.417 29.270 29.700 -0.022 0.000 1.076 66 E HN 0.900 nan 8.360 nan 0.000 0.438 67 G N 3.409 112.205 108.800 -0.005 0.000 2.559 67 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.202 67 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.202 67 G C -0.197 174.709 174.900 0.010 0.000 0.992 67 G CA -0.638 44.464 45.100 0.004 0.000 0.764 67 G HN 0.437 nan 8.290 nan 0.000 0.525 68 D N 0.267 120.673 120.400 0.010 0.000 2.383 68 D HA 0.490 5.130 4.640 -0.000 0.000 0.248 68 D C 0.749 177.065 176.300 0.028 0.000 1.170 68 D CA -0.035 53.975 54.000 0.016 0.000 0.977 68 D CB 1.185 41.993 40.800 0.014 0.000 1.120 68 D HN 0.221 nan 8.370 nan 0.000 0.481 69 I N 1.150 121.739 120.570 0.032 0.000 2.304 69 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 69 I C -0.136 176.015 176.117 0.058 0.000 1.018 69 I CA -0.579 60.748 61.300 0.046 0.000 1.260 69 I CB 0.933 38.954 38.000 0.036 0.000 1.390 69 I HN -0.134 nan 8.210 nan 0.000 0.475 70 V N 6.857 126.826 119.914 0.092 0.000 2.732 70 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 70 V C -0.015 176.189 176.094 0.182 0.000 1.053 70 V CA -0.826 61.547 62.300 0.122 0.000 0.957 70 V CB 2.408 34.303 31.823 0.119 0.000 1.018 70 V HN 0.365 nan 8.190 nan 0.000 0.452 71 V N 4.041 124.044 119.914 0.149 0.000 2.407 71 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 71 V C -0.649 175.524 176.094 0.133 0.000 1.018 71 V CA -0.334 62.009 62.300 0.071 0.000 0.842 71 V CB 1.018 32.843 31.823 0.003 0.000 0.996 71 V HN 0.796 nan 8.190 nan 0.000 0.426 72 F N 2.481 122.398 119.950 -0.055 0.000 2.620 72 F HA 0.910 5.437 4.527 -0.000 0.000 0.320 72 F C 0.248 175.961 175.800 -0.145 0.000 1.069 72 F CA -1.503 56.441 58.000 -0.094 0.000 0.953 72 F CB 1.715 40.658 39.000 -0.095 0.000 1.322 72 F HN 0.454 nan 8.300 nan 0.000 0.479 73 A N 2.635 125.374 122.820 -0.135 0.000 2.785 73 A HA 0.172 4.492 4.320 -0.000 0.000 0.294 73 A C 1.479 178.770 177.584 -0.489 0.000 1.597 73 A CA -0.065 51.720 52.037 -0.420 0.000 1.283 73 A CB -0.931 17.648 19.000 -0.703 0.000 1.088 73 A HN 0.935 nan 8.150 nan 0.000 0.568 74 K N 1.299 121.455 120.400 -0.406 0.000 2.296 74 K HA -0.357 3.963 4.320 -0.000 0.000 0.206 74 K C 1.320 177.939 176.600 0.031 0.000 1.042 74 K CA 2.525 58.690 56.287 -0.205 0.000 0.934 74 K CB -1.076 31.293 32.500 -0.218 0.000 0.727 74 K HN 0.847 nan 8.250 nan 0.000 0.480 75 Y N 0.830 121.176 120.300 0.076 0.000 2.242 75 Y HA 0.187 4.737 4.550 -0.000 0.000 0.291 75 Y C 1.368 177.323 175.900 0.092 0.000 1.137 75 Y CA 0.158 58.301 58.100 0.071 0.000 1.181 75 Y CB -1.002 37.481 38.460 0.039 0.000 0.989 75 Y HN 0.070 nan 8.280 nan 0.000 0.527 76 G N -0.566 108.209 108.800 -0.042 0.000 2.535 76 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 76 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 76 G C -0.103 174.822 174.900 0.043 0.000 1.237 76 G CA -0.393 44.756 45.100 0.082 0.000 0.986 76 G HN 1.050 nan 8.290 nan 0.000 0.494 77 G N -0.975 107.843 108.800 0.030 0.000 3.295 77 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 77 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 77 G C 0.037 174.938 174.900 0.002 0.000 0.958 77 G CA -0.169 44.922 45.100 -0.015 0.000 0.787 77 G HN 0.963 nan 8.290 nan 0.000 0.523 78 T N 2.619 117.174 114.554 0.001 0.000 2.906 78 T HA 0.396 4.746 4.350 -0.000 0.000 0.320 78 T C 0.640 175.345 174.700 0.008 0.000 1.088 78 T CA 0.667 62.774 62.100 0.011 0.000 1.120 78 T CB 0.798 69.671 68.868 0.008 0.000 1.000 78 T HN 0.615 nan 8.240 nan 0.000 0.550 79 E N 0.793 121.007 120.200 0.023 0.000 2.288 79 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 79 E C -0.938 175.685 176.600 0.038 0.000 0.885 79 E CA -0.715 55.704 56.400 0.031 0.000 0.767 79 E CB 1.984 31.704 29.700 0.033 0.000 1.220 79 E HN 0.341 nan 8.360 nan 0.000 0.427 80 I N 0.618 121.224 120.570 0.059 0.000 3.093 80 I HA 0.218 4.388 4.170 -0.000 0.000 0.308 80 I C -0.915 175.257 176.117 0.092 0.000 1.303 80 I CA -0.600 60.739 61.300 0.065 0.000 0.975 80 I CB 2.385 40.424 38.000 0.065 0.000 1.286 80 I HN 0.461 nan 8.210 nan 0.000 0.459 81 E N 3.744 123.986 120.200 0.069 0.000 2.244 81 E HA 0.823 5.173 4.350 -0.000 0.000 0.266 81 E C -1.693 174.970 176.600 0.105 0.000 0.914 81 E CA -0.564 55.872 56.400 0.060 0.000 0.794 81 E CB 1.986 31.689 29.700 0.004 0.000 1.210 81 E HN 0.522 nan 8.360 nan 0.000 0.414 82 I N 2.463 123.123 120.570 0.150 0.000 2.610 82 I HA 0.141 4.311 4.170 -0.000 0.000 0.289 82 I C -1.203 174.985 176.117 0.117 0.000 1.163 82 I CA -0.762 60.619 61.300 0.135 0.000 1.044 82 I CB 2.012 40.107 38.000 0.158 0.000 1.251 82 I HN 0.671 nan 8.210 nan 0.000 0.424 83 D N 4.369 124.809 120.400 0.067 0.000 2.686 83 D HA -0.145 4.495 4.640 -0.000 0.000 0.235 83 D C 0.756 177.081 176.300 0.042 0.000 1.160 83 D CA 1.922 55.952 54.000 0.050 0.000 0.645 83 D CB -0.867 39.965 40.800 0.053 0.000 1.039 83 D HN 1.199 nan 8.370 nan 0.000 0.423 84 G N -0.155 108.660 108.800 0.026 0.000 2.385 84 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.294 84 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.294 84 G C -0.303 174.585 174.900 -0.020 0.000 1.070 84 G CA 0.313 45.414 45.100 0.002 0.000 1.172 84 G HN 0.503 nan 8.290 nan 0.000 0.516 85 E N -0.449 119.718 120.200 -0.055 0.000 3.127 85 E HA 0.348 4.698 4.350 -0.000 0.000 0.338 85 E C -0.414 175.969 176.600 -0.362 0.000 1.049 85 E CA -0.150 56.126 56.400 -0.206 0.000 0.864 85 E CB 0.415 30.018 29.700 -0.161 0.000 1.247 85 E HN 0.717 nan 8.360 nan 0.000 0.452 86 E N 3.036 122.959 120.200 -0.463 0.000 2.204 86 E HA 0.695 5.045 4.350 -0.000 0.000 0.276 86 E C -0.709 175.538 176.600 -0.589 0.000 0.974 86 E CA -0.619 55.562 56.400 -0.364 0.000 0.815 86 E CB 1.595 31.203 29.700 -0.153 0.000 1.119 86 E HN 0.347 nan 8.360 nan 0.000 0.393 87 Y N 0.471 120.765 120.300 -0.010 0.000 2.705 87 Y HA 0.569 5.119 4.550 -0.000 0.000 0.332 87 Y C -0.622 175.254 175.900 -0.040 0.000 1.157 87 Y CA -1.314 56.772 58.100 -0.024 0.000 1.091 87 Y CB 1.617 40.057 38.460 -0.034 0.000 1.301 87 Y HN 0.309 nan 8.280 nan 0.000 0.488 88 V N 2.211 122.186 119.914 0.101 0.000 2.483 88 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 88 V C -0.542 175.499 176.094 -0.089 0.000 1.027 88 V CA -0.812 61.473 62.300 -0.025 0.000 0.855 88 V CB 1.619 33.374 31.823 -0.114 0.000 0.995 88 V HN 0.553 nan 8.190 nan 0.000 0.424 89 I N 6.261 126.791 120.570 -0.066 0.000 2.260 89 I HA 0.269 4.439 4.170 -0.000 0.000 0.297 89 I C -0.212 175.840 176.117 -0.107 0.000 1.143 89 I CA 0.187 61.439 61.300 -0.081 0.000 1.271 89 I CB 0.095 38.068 38.000 -0.046 0.000 1.461 89 I HN 0.423 nan 8.210 nan 0.000 0.530 90 L N 4.122 125.245 121.223 -0.167 0.000 2.387 90 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 90 L C 0.654 177.459 176.870 -0.108 0.000 1.059 90 L CA -0.379 54.358 54.840 -0.171 0.000 0.801 90 L CB 1.224 43.096 42.059 -0.312 0.000 1.223 90 L HN 0.392 nan 8.230 nan 0.000 0.456 91 S N -0.562 115.094 115.700 -0.074 0.000 2.694 91 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 91 S C 0.953 175.527 174.600 -0.042 0.000 1.152 91 S CA -0.600 57.572 58.200 -0.046 0.000 1.010 91 S CB 1.242 64.429 63.200 -0.023 0.000 1.104 91 S HN 0.787 nan 8.310 nan 0.000 0.547 92 E N 0.729 120.914 120.200 -0.025 0.000 2.216 92 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 92 E C 1.567 178.165 176.600 -0.004 0.000 0.988 92 E CA 0.478 56.868 56.400 -0.017 0.000 0.834 92 E CB -0.094 29.599 29.700 -0.012 0.000 0.772 92 E HN 0.421 nan 8.360 nan 0.000 0.479 93 R N 1.103 121.604 120.500 0.000 0.000 2.080 93 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 93 R C 1.882 178.191 176.300 0.014 0.000 1.137 93 R CA 1.897 58.005 56.100 0.013 0.000 0.943 93 R CB -0.367 29.945 30.300 0.020 0.000 0.846 93 R HN 0.295 nan 8.270 nan 0.000 0.431 94 D N 0.980 121.380 120.400 0.001 0.000 2.218 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 94 D C 0.628 176.956 176.300 0.048 0.000 0.976 94 D CA 0.853 54.853 54.000 0.000 0.000 0.853 94 D CB -0.167 40.613 40.800 -0.033 0.000 0.939 94 D HN 0.177 nan 8.370 nan 0.000 0.481 95 L N 1.426 122.666 121.223 0.029 0.000 2.433 95 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 95 L C 1.553 178.456 176.870 0.055 0.000 1.128 95 L CA -0.281 54.594 54.840 0.058 0.000 0.875 95 L CB 0.928 42.997 42.059 0.018 0.000 1.171 95 L HN -0.143 nan 8.230 nan 0.000 0.463 96 L N 3.443 124.709 121.223 0.071 0.000 2.357 96 L HA 0.392 4.732 4.340 -0.000 0.000 0.211 96 L C 0.866 177.755 176.870 0.033 0.000 1.075 96 L CA 0.412 55.277 54.840 0.041 0.000 0.830 96 L CB 0.060 42.135 42.059 0.027 0.000 0.996 96 L HN 0.816 nan 8.230 nan 0.000 0.467 97 A N -1.064 121.781 122.820 0.040 0.000 2.438 97 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 97 A C -1.729 175.877 177.584 0.036 0.000 1.101 97 A CA -0.444 51.611 52.037 0.030 0.000 0.621 97 A CB 1.074 20.086 19.000 0.019 0.000 1.350 97 A HN -0.254 nan 8.150 nan 0.000 0.496 98 V N 0.058 119.988 119.914 0.026 0.000 2.709 98 V HA 0.542 4.662 4.120 -0.000 0.000 0.308 98 V C -1.260 174.846 176.094 0.020 0.000 1.062 98 V CA -0.469 61.848 62.300 0.027 0.000 0.901 98 V CB 1.588 33.424 31.823 0.021 0.000 1.003 98 V HN 0.691 nan 8.190 nan 0.000 0.425 99 L N 3.789 125.025 121.223 0.022 0.000 2.260 99 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 99 L C 0.127 177.005 176.870 0.013 0.000 1.057 99 L CA 0.446 55.296 54.840 0.015 0.000 0.811 99 L CB 1.140 43.208 42.059 0.015 0.000 1.184 99 L HN 0.729 nan 8.230 nan 0.000 0.429 100 Q N 0.000 119.806 119.800 0.010 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481