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 1we3_1_S 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 0.000 176.602 176.600 0.003 0.000 0.988 5 K CA 0.000 56.292 56.287 0.009 0.000 0.838 5 K CB 0.000 32.504 32.500 0.006 0.000 1.064 6 T N -1.470 113.085 114.554 0.001 0.000 2.900 6 T HA 0.599 4.949 4.350 -0.000 0.000 0.303 6 T C -0.681 174.002 174.700 -0.028 0.000 1.142 6 T CA -0.854 61.240 62.100 -0.010 0.000 1.007 6 T CB 1.773 70.638 68.868 -0.005 0.000 1.156 6 T HN 0.331 nan 8.240 nan 0.000 0.490 7 V N 2.299 122.190 119.914 -0.037 0.000 2.483 7 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 7 V C -0.346 175.705 176.094 -0.072 0.000 1.035 7 V CA -0.922 61.343 62.300 -0.058 0.000 0.896 7 V CB 1.180 32.976 31.823 -0.046 0.000 0.986 7 V HN 0.825 nan 8.190 nan 0.000 0.447 8 I N 4.274 124.778 120.570 -0.111 0.000 2.395 8 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 8 I C 0.446 176.507 176.117 -0.093 0.000 1.023 8 I CA 0.194 61.423 61.300 -0.119 0.000 1.350 8 I CB 0.681 38.562 38.000 -0.197 0.000 1.409 8 I HN 0.489 nan 8.210 nan 0.000 0.507 9 K N 7.320 127.678 120.400 -0.070 0.000 2.562 9 K HA 0.376 4.696 4.320 -0.000 0.000 0.206 9 K C -2.312 174.258 176.600 -0.051 0.000 1.033 9 K CA -1.565 54.688 56.287 -0.056 0.000 1.029 9 K CB 0.757 33.232 32.500 -0.042 0.000 1.393 9 K HN 0.395 nan 8.250 nan 0.000 0.539 10 P HA 0.013 nan 4.420 nan 0.000 0.271 10 P C -0.462 176.815 177.300 -0.039 0.000 1.238 10 P CA -0.288 62.781 63.100 -0.051 0.000 0.794 10 P CB 0.957 32.621 31.700 -0.060 0.000 0.959 11 L N -0.459 120.744 121.223 -0.033 0.000 2.535 11 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 11 L C 1.448 178.303 176.870 -0.024 0.000 1.263 11 L CA -0.391 54.434 54.840 -0.026 0.000 1.282 11 L CB -0.687 41.360 42.059 -0.021 0.000 1.901 11 L HN 0.532 nan 8.230 nan 0.000 0.572 12 G N 0.892 109.681 108.800 -0.018 0.000 2.554 12 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.302 12 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.302 12 G C 0.562 175.452 174.900 -0.018 0.000 0.537 12 G CA 1.418 46.509 45.100 -0.016 0.000 1.710 12 G HN 0.793 nan 8.290 nan 0.000 0.372 13 D N -0.372 120.016 120.400 -0.021 0.000 2.839 13 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 13 D C 0.693 176.973 176.300 -0.032 0.000 0.988 13 D CA 0.959 54.945 54.000 -0.023 0.000 1.009 13 D CB -1.208 39.582 40.800 -0.016 0.000 1.067 13 D HN 0.639 nan 8.370 nan 0.000 0.444 14 R N 0.635 121.113 120.500 -0.036 0.000 2.347 14 R HA 0.478 4.818 4.340 -0.000 0.000 0.304 14 R C 0.818 177.082 176.300 -0.060 0.000 1.072 14 R CA -0.001 56.070 56.100 -0.049 0.000 0.980 14 R CB 1.456 31.729 30.300 -0.045 0.000 0.986 14 R HN 0.133 nan 8.270 nan 0.000 0.448 15 V N 0.103 119.971 119.914 -0.076 0.000 3.302 15 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 15 V C -0.120 175.911 176.094 -0.104 0.000 1.111 15 V CA -0.854 61.395 62.300 -0.084 0.000 1.029 15 V CB 1.945 33.716 31.823 -0.086 0.000 1.170 15 V HN 0.370 nan 8.190 nan 0.000 0.452 16 V N 1.539 121.389 119.914 -0.106 0.000 2.398 16 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 16 V C -0.216 175.828 176.094 -0.083 0.000 1.014 16 V CA -0.245 61.988 62.300 -0.113 0.000 0.838 16 V CB 1.337 33.063 31.823 -0.162 0.000 1.018 16 V HN 0.776 nan 8.190 nan 0.000 0.432 17 V N 3.922 123.786 119.914 -0.083 0.000 2.716 17 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 17 V C 0.004 176.155 176.094 0.095 0.000 1.053 17 V CA -0.875 61.401 62.300 -0.040 0.000 0.984 17 V CB 2.053 33.766 31.823 -0.183 0.000 1.021 17 V HN 0.695 nan 8.190 nan 0.000 0.467 18 K N 3.366 123.847 120.400 0.135 0.000 2.527 18 K HA 0.417 4.737 4.320 -0.000 0.000 0.240 18 K C 0.011 176.672 176.600 0.100 0.000 0.989 18 K CA -0.426 55.955 56.287 0.158 0.000 0.985 18 K CB 0.373 33.003 32.500 0.217 0.000 1.221 18 K HN 0.601 nan 8.250 nan 0.000 0.458 19 R N 2.439 123.001 120.500 0.103 0.000 2.715 19 R HA 0.028 4.368 4.340 -0.000 0.000 0.266 19 R C -0.021 176.322 176.300 0.073 0.000 0.981 19 R CA 0.756 56.933 56.100 0.128 0.000 1.105 19 R CB 0.133 30.503 30.300 0.116 0.000 0.953 19 R HN 0.531 nan 8.270 nan 0.000 0.432 20 I N 2.004 122.614 120.570 0.066 0.000 2.439 20 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 20 I C 0.133 176.261 176.117 0.018 0.000 1.021 20 I CA -0.987 60.335 61.300 0.036 0.000 1.091 20 I CB 1.683 39.706 38.000 0.037 0.000 1.242 20 I HN 0.593 nan 8.210 nan 0.000 0.439 21 E N 5.250 125.455 120.200 0.009 0.000 2.384 21 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 21 E C -0.573 176.026 176.600 -0.002 0.000 1.012 21 E CA -0.283 56.118 56.400 0.001 0.000 0.901 21 E CB 0.797 30.496 29.700 -0.002 0.000 0.967 21 E HN 0.444 nan 8.360 nan 0.000 0.435 22 E N 1.981 122.177 120.200 -0.007 0.000 2.408 22 E HA 0.078 4.428 4.350 -0.000 0.000 0.259 22 E C -0.291 176.306 176.600 -0.006 0.000 1.110 22 E CA -0.180 56.215 56.400 -0.008 0.000 0.929 22 E CB 0.333 30.026 29.700 -0.013 0.000 0.971 22 E HN 0.422 nan 8.360 nan 0.000 0.438 23 E N 2.812 123.009 120.200 -0.005 0.000 2.437 23 E HA -0.070 4.280 4.350 -0.000 0.000 0.263 23 E C -1.322 175.275 176.600 -0.004 0.000 1.030 23 E CA -0.762 55.636 56.400 -0.004 0.000 0.934 23 E CB 0.166 29.864 29.700 -0.003 0.000 0.943 23 E HN 0.436 nan 8.360 nan 0.000 0.444 24 P HA -0.173 nan 4.420 nan 0.000 0.216 24 P C -0.141 177.157 177.300 -0.004 0.000 1.150 24 P CA 1.587 64.685 63.100 -0.003 0.000 0.837 24 P CB 0.409 32.107 31.700 -0.003 0.000 0.786 25 K N -0.646 119.751 120.400 -0.003 0.000 2.416 25 K HA 0.423 4.743 4.320 -0.000 0.000 0.244 25 K C 0.952 177.550 176.600 -0.004 0.000 1.044 25 K CA -0.501 55.784 56.287 -0.003 0.000 0.972 25 K CB 0.756 33.255 32.500 -0.003 0.000 1.286 25 K HN 0.036 nan 8.250 nan 0.000 0.500 26 T N -2.766 111.786 114.554 -0.004 0.000 2.735 26 T HA 0.195 4.545 4.350 -0.000 0.000 0.262 26 T C 0.889 175.586 174.700 -0.004 0.000 0.955 26 T CA -0.738 61.359 62.100 -0.005 0.000 1.022 26 T CB 0.630 69.495 68.868 -0.005 0.000 1.455 26 T HN 0.645 nan 8.240 nan 0.000 0.583 27 K N -0.446 119.951 120.400 -0.004 0.000 2.432 27 K HA 0.208 4.528 4.320 -0.000 0.000 0.196 27 K C 1.752 178.350 176.600 -0.003 0.000 1.038 27 K CA 0.892 57.177 56.287 -0.004 0.000 0.986 27 K CB -0.392 32.106 32.500 -0.004 0.000 0.782 27 K HN 0.613 nan 8.250 nan 0.000 0.485 28 G N 0.304 109.103 108.800 -0.003 0.000 2.986 28 G HA2 0.254 4.214 3.960 -0.000 0.000 0.213 28 G HA3 0.254 4.214 3.960 -0.000 0.000 0.213 28 G C 0.922 175.821 174.900 -0.002 0.000 1.156 28 G CA 0.089 45.188 45.100 -0.003 0.000 0.763 28 G HN 0.493 nan 8.290 nan 0.000 0.547 29 G N 0.214 109.012 108.800 -0.003 0.000 2.175 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 29 G C 0.425 175.323 174.900 -0.002 0.000 0.982 29 G CA -0.023 45.075 45.100 -0.002 0.000 0.641 29 G HN 0.449 nan 8.290 nan 0.000 0.527 30 I N 2.344 122.912 120.570 -0.003 0.000 2.573 30 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 30 I C 1.081 177.197 176.117 -0.003 0.000 1.141 30 I CA -0.239 61.059 61.300 -0.003 0.000 1.364 30 I CB 0.563 38.561 38.000 -0.003 0.000 1.447 30 I HN -0.081 nan 8.210 nan 0.000 0.571 31 V N 8.191 128.103 119.914 -0.003 0.000 2.452 31 V HA -0.061 4.059 4.120 -0.000 0.000 0.286 31 V C 0.669 176.761 176.094 -0.003 0.000 0.995 31 V CA 0.268 62.566 62.300 -0.003 0.000 1.116 31 V CB -0.127 31.695 31.823 -0.002 0.000 0.954 31 V HN 0.471 nan 8.190 nan 0.000 0.473 32 L N 8.773 129.994 121.223 -0.004 0.000 2.371 32 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 32 L C -1.548 175.320 176.870 -0.003 0.000 1.124 32 L CA -1.527 53.311 54.840 -0.004 0.000 0.816 32 L CB 1.375 43.431 42.059 -0.005 0.000 1.129 32 L HN 0.474 nan 8.230 nan 0.000 0.448 33 P HA 0.070 nan 4.420 nan 0.000 0.275 33 P C -0.679 176.620 177.300 -0.003 0.000 1.228 33 P CA -0.473 62.626 63.100 -0.003 0.000 0.786 33 P CB 0.833 32.532 31.700 -0.002 0.000 0.927 34 D N 1.111 121.510 120.400 -0.003 0.000 2.400 34 D HA -0.046 4.593 4.640 -0.000 0.000 0.242 34 D C 1.010 177.309 176.300 -0.002 0.000 1.077 34 D CA 0.993 54.992 54.000 -0.002 0.000 0.943 34 D CB -0.400 40.399 40.800 -0.002 0.000 0.882 34 D HN 0.382 nan 8.370 nan 0.000 0.529 35 T N -0.883 113.670 114.554 -0.002 0.000 2.978 35 T HA 0.206 4.556 4.350 -0.000 0.000 0.248 35 T C 1.911 176.611 174.700 -0.001 0.000 1.018 35 T CA 0.392 62.492 62.100 -0.001 0.000 1.026 35 T CB 0.561 69.429 68.868 -0.001 0.000 1.032 35 T HN 0.180 nan 8.240 nan 0.000 0.485 36 A N 2.484 125.303 122.820 -0.002 0.000 1.855 36 A HA 0.093 4.413 4.320 -0.000 0.000 0.213 36 A C 1.246 178.828 177.584 -0.004 0.000 1.195 36 A CA 0.509 52.545 52.037 -0.003 0.000 0.610 36 A CB -0.365 18.633 19.000 -0.003 0.000 0.837 36 A HN 0.568 nan 8.150 nan 0.000 0.444 37 K N 1.937 122.335 120.400 -0.005 0.000 2.379 37 K HA 0.221 4.541 4.320 -0.000 0.000 0.284 37 K C -0.194 176.403 176.600 -0.006 0.000 1.044 37 K CA -0.304 55.979 56.287 -0.007 0.000 0.974 37 K CB 0.704 33.199 32.500 -0.008 0.000 0.962 37 K HN 0.583 nan 8.250 nan 0.000 0.474 38 E N 3.503 123.698 120.200 -0.008 0.000 2.504 38 E HA 0.181 4.531 4.350 -0.000 0.000 0.253 38 E C -0.763 175.831 176.600 -0.009 0.000 1.151 38 E CA -0.950 55.448 56.400 -0.005 0.000 0.972 38 E CB 0.661 30.359 29.700 -0.002 0.000 1.247 38 E HN 0.447 nan 8.360 nan 0.000 0.519 39 K N 1.802 122.200 120.400 -0.003 0.000 2.484 39 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 39 K C -1.905 174.672 176.600 -0.039 0.000 1.013 39 K CA -1.013 55.272 56.287 -0.003 0.000 1.029 39 K CB -0.049 32.464 32.500 0.022 0.000 0.902 39 K HN 0.407 nan 8.250 nan 0.000 0.481 40 P HA -0.069 nan 4.420 nan 0.000 0.268 40 P C -0.592 176.574 177.300 -0.223 0.000 1.208 40 P CA 0.210 63.260 63.100 -0.082 0.000 0.777 40 P CB 0.625 32.310 31.700 -0.024 0.000 0.875 41 Q N 0.312 119.903 119.800 -0.349 0.000 2.198 41 Q HA 0.136 4.476 4.340 -0.000 0.000 0.209 41 Q C 0.289 175.876 176.000 -0.688 0.000 0.848 41 Q CA 0.124 55.450 55.803 -0.794 0.000 0.974 41 Q CB 0.395 28.817 28.738 -0.526 0.000 1.115 41 Q HN 0.460 nan 8.270 nan 0.000 0.494 42 K N -0.109 120.175 120.400 -0.194 0.000 2.306 42 K HA 0.820 5.140 4.320 -0.000 0.000 0.236 42 K C -0.177 176.574 176.600 0.251 0.000 1.013 42 K CA -0.798 55.530 56.287 0.068 0.000 0.857 42 K CB 2.011 34.522 32.500 0.018 0.000 1.214 42 K HN 0.051 nan 8.250 nan 0.000 0.449 43 G N 0.718 109.645 108.800 0.213 0.000 2.340 43 G HA2 0.128 4.088 3.960 -0.000 0.000 0.300 43 G HA3 0.128 4.088 3.960 -0.000 0.000 0.300 43 G C -1.835 173.130 174.900 0.109 0.000 1.488 43 G CA -0.949 44.250 45.100 0.165 0.000 0.878 43 G HN 0.319 nan 8.290 nan 0.000 0.618 44 K N 0.205 120.651 120.400 0.077 0.000 2.156 44 K HA 0.583 4.903 4.320 -0.000 0.000 0.271 44 K C 0.169 176.789 176.600 0.033 0.000 0.995 44 K CA -0.707 55.610 56.287 0.051 0.000 0.890 44 K CB 2.378 34.906 32.500 0.046 0.000 1.073 44 K HN 0.303 nan 8.250 nan 0.000 0.454 45 V N 4.708 124.629 119.914 0.010 0.000 2.572 45 V HA -0.006 4.114 4.120 -0.000 0.000 0.291 45 V C 1.018 177.101 176.094 -0.019 0.000 1.039 45 V CA 0.140 62.430 62.300 -0.017 0.000 1.055 45 V CB 0.610 32.418 31.823 -0.025 0.000 0.969 45 V HN 0.706 nan 8.190 nan 0.000 0.482 46 I N 3.087 123.630 120.570 -0.045 0.000 4.154 46 I HA 0.434 4.604 4.170 -0.000 0.000 0.334 46 I C 0.791 176.852 176.117 -0.094 0.000 1.371 46 I CA 0.421 61.681 61.300 -0.066 0.000 1.110 46 I CB 0.165 38.105 38.000 -0.099 0.000 1.085 46 I HN 0.715 nan 8.210 nan 0.000 0.398 47 A N 1.419 124.185 122.820 -0.089 0.000 2.475 47 A HA 0.502 4.822 4.320 -0.000 0.000 0.300 47 A C -0.344 177.197 177.584 -0.072 0.000 1.089 47 A CA -0.527 51.458 52.037 -0.086 0.000 0.948 47 A CB -0.219 18.711 19.000 -0.117 0.000 1.508 47 A HN -0.081 nan 8.150 nan 0.000 0.385 48 V N 0.517 120.399 119.914 -0.054 0.000 3.133 48 V HA 0.900 5.020 4.120 -0.000 0.000 0.305 48 V C 0.950 177.018 176.094 -0.044 0.000 1.084 48 V CA 0.211 62.483 62.300 -0.046 0.000 1.089 48 V CB 1.144 32.947 31.823 -0.034 0.000 1.073 48 V HN 1.354 nan 8.190 nan 0.000 0.477 49 G N 0.179 108.956 108.800 -0.039 0.000 2.816 49 G HA2 0.561 4.521 3.960 -0.000 0.000 0.288 49 G HA3 0.561 4.521 3.960 -0.000 0.000 0.288 49 G C -0.331 174.553 174.900 -0.027 0.000 1.334 49 G CA -0.698 44.381 45.100 -0.035 0.000 0.978 49 G HN 0.798 nan 8.290 nan 0.000 0.493 50 T N 0.246 114.786 114.554 -0.023 0.000 2.923 50 T HA 0.315 4.665 4.350 -0.000 0.000 0.320 50 T C 1.257 175.946 174.700 -0.017 0.000 1.074 50 T CA 0.842 62.931 62.100 -0.019 0.000 1.131 50 T CB 0.404 69.262 68.868 -0.017 0.000 1.058 50 T HN 0.835 nan 8.240 nan 0.000 0.535 51 G N 1.135 109.927 108.800 -0.014 0.000 2.611 51 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 51 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 51 G C -0.073 174.820 174.900 -0.011 0.000 1.305 51 G CA -0.921 44.171 45.100 -0.013 0.000 1.010 51 G HN 0.888 nan 8.290 nan 0.000 0.509 52 R N -0.793 119.701 120.500 -0.009 0.000 2.216 52 R HA 0.356 4.696 4.340 -0.000 0.000 0.332 52 R C -0.860 175.436 176.300 -0.006 0.000 1.056 52 R CA -0.699 55.397 56.100 -0.007 0.000 0.901 52 R CB 1.040 31.337 30.300 -0.006 0.000 1.039 52 R HN 0.084 nan 8.270 nan 0.000 0.456 53 V N 6.543 126.453 119.914 -0.005 0.000 2.393 53 V HA -0.038 4.082 4.120 -0.000 0.000 0.257 53 V C 1.386 177.478 176.094 -0.003 0.000 1.040 53 V CA 0.290 62.587 62.300 -0.004 0.000 1.097 53 V CB -0.692 31.129 31.823 -0.004 0.000 1.101 53 V HN 0.706 nan 8.190 nan 0.000 0.479 54 L N 3.461 124.683 121.223 -0.002 0.000 2.348 54 L HA 0.098 4.438 4.340 -0.000 0.000 0.200 54 L C 1.870 178.740 176.870 -0.001 0.000 1.154 54 L CA 0.225 55.064 54.840 -0.001 0.000 0.856 54 L CB 0.145 42.204 42.059 -0.001 0.000 1.297 54 L HN 0.589 nan 8.230 nan 0.000 0.550 55 E N 0.125 120.325 120.200 0.000 0.000 2.285 55 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 55 E C 0.362 176.962 176.600 -0.000 0.000 0.997 55 E CA 0.670 57.071 56.400 0.000 0.000 0.845 55 E CB -0.024 29.676 29.700 0.001 0.000 0.782 55 E HN 0.545 nan 8.360 nan 0.000 0.491 56 N N -0.304 118.395 118.700 -0.000 0.000 2.380 56 N HA 0.129 4.869 4.740 -0.000 0.000 0.255 56 N C 0.716 176.225 175.510 -0.001 0.000 1.158 56 N CA 0.342 53.392 53.050 -0.001 0.000 0.878 56 N CB 0.687 39.173 38.487 -0.000 0.000 1.138 56 N HN 0.092 nan 8.380 nan 0.000 0.509 57 G N 0.820 109.619 108.800 -0.002 0.000 2.168 57 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 57 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 57 G C -0.383 174.515 174.900 -0.003 0.000 0.997 57 G CA 0.437 45.536 45.100 -0.002 0.000 0.708 57 G HN 0.678 nan 8.290 nan 0.000 0.520 58 Q N -0.044 119.754 119.800 -0.002 0.000 2.390 58 Q HA 0.566 4.906 4.340 -0.000 0.000 0.249 58 Q C 0.158 176.156 176.000 -0.003 0.000 0.996 58 Q CA -0.888 54.913 55.803 -0.003 0.000 0.899 58 Q CB 1.069 29.806 28.738 -0.002 0.000 1.216 58 Q HN 0.395 nan 8.270 nan 0.000 0.465 59 R N 2.154 122.651 120.500 -0.004 0.000 2.488 59 R HA 0.112 4.452 4.340 -0.000 0.000 0.306 59 R C -0.530 175.767 176.300 -0.005 0.000 1.271 59 R CA -0.182 55.915 56.100 -0.005 0.000 1.022 59 R CB 0.012 30.308 30.300 -0.007 0.000 1.054 59 R HN 0.457 nan 8.270 nan 0.000 0.500 60 V N 6.097 126.008 119.914 -0.005 0.000 2.446 60 V HA 0.069 4.189 4.120 -0.000 0.000 0.276 60 V C -1.684 174.406 176.094 -0.006 0.000 1.030 60 V CA -1.545 60.752 62.300 -0.004 0.000 1.033 60 V CB 0.505 32.327 31.823 -0.003 0.000 0.993 60 V HN 0.503 nan 8.190 nan 0.000 0.477 61 P HA 0.126 nan 4.420 nan 0.000 0.268 61 P C -0.296 176.999 177.300 -0.008 0.000 1.208 61 P CA -0.275 62.820 63.100 -0.008 0.000 0.777 61 P CB 0.433 32.128 31.700 -0.007 0.000 0.875 62 L N 2.441 123.657 121.223 -0.011 0.000 2.410 62 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 62 L C 1.511 178.375 176.870 -0.009 0.000 1.144 62 L CA 0.230 55.062 54.840 -0.012 0.000 0.863 62 L CB -0.139 41.910 42.059 -0.018 0.000 1.140 62 L HN 0.457 nan 8.230 nan 0.000 0.463 63 E N 1.990 122.186 120.200 -0.006 0.000 2.510 63 E HA -0.049 4.301 4.350 -0.000 0.000 0.202 63 E C -0.281 176.318 176.600 -0.002 0.000 1.072 63 E CA 0.282 56.680 56.400 -0.003 0.000 0.883 63 E CB 0.018 29.718 29.700 0.001 0.000 0.818 63 E HN 0.362 nan 8.360 nan 0.000 0.548 64 V N 2.003 121.913 119.914 -0.006 0.000 2.417 64 V HA 0.140 4.260 4.120 -0.000 0.000 0.291 64 V C 0.058 176.146 176.094 -0.009 0.000 1.024 64 V CA -0.831 61.466 62.300 -0.006 0.000 0.861 64 V CB 1.728 33.547 31.823 -0.008 0.000 0.985 64 V HN 0.013 nan 8.190 nan 0.000 0.436 65 K N 2.591 122.987 120.400 -0.006 0.000 2.237 65 K HA 0.252 4.572 4.320 -0.000 0.000 0.270 65 K C 0.381 176.975 176.600 -0.010 0.000 1.015 65 K CA -0.434 55.848 56.287 -0.008 0.000 0.949 65 K CB 1.160 33.658 32.500 -0.004 0.000 0.976 65 K HN 0.710 nan 8.250 nan 0.000 0.472 66 E N 1.248 121.440 120.200 -0.014 0.000 1.954 66 E HA -0.035 4.315 4.350 -0.000 0.000 0.272 66 E C 0.104 176.698 176.600 -0.011 0.000 1.170 66 E CA 0.047 56.436 56.400 -0.018 0.000 1.101 66 E CB -0.792 28.895 29.700 -0.022 0.000 1.076 66 E HN 0.849 nan 8.360 nan 0.000 0.449 67 G N 3.409 112.205 108.800 -0.006 0.000 2.789 67 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 67 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 67 G C -0.413 174.493 174.900 0.009 0.000 0.980 67 G CA -0.485 44.617 45.100 0.002 0.000 0.848 67 G HN 0.452 nan 8.290 nan 0.000 0.591 68 D N 0.322 120.728 120.400 0.009 0.000 2.387 68 D HA 0.469 5.109 4.640 -0.000 0.000 0.251 68 D C 0.640 176.955 176.300 0.026 0.000 1.141 68 D CA -0.140 53.869 54.000 0.015 0.000 0.987 68 D CB 1.408 42.216 40.800 0.013 0.000 1.116 68 D HN 0.179 nan 8.370 nan 0.000 0.491 69 I N 1.175 121.763 120.570 0.031 0.000 2.312 69 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 69 I C -0.161 175.989 176.117 0.056 0.000 1.031 69 I CA -0.540 60.786 61.300 0.044 0.000 1.293 69 I CB 0.882 38.903 38.000 0.035 0.000 1.403 69 I HN -0.139 nan 8.210 nan 0.000 0.484 70 V N 7.062 127.029 119.914 0.088 0.000 2.667 70 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 70 V C 0.014 176.224 176.094 0.194 0.000 1.048 70 V CA -0.805 61.568 62.300 0.122 0.000 0.928 70 V CB 2.312 34.203 31.823 0.113 0.000 1.004 70 V HN 0.360 nan 8.190 nan 0.000 0.444 71 V N 4.983 124.989 119.914 0.153 0.000 2.357 71 V HA 0.610 4.730 4.120 -0.000 0.000 0.284 71 V C -0.560 175.617 176.094 0.139 0.000 1.018 71 V CA -0.317 62.031 62.300 0.079 0.000 0.841 71 V CB 0.869 32.696 31.823 0.007 0.000 0.991 71 V HN 0.794 nan 8.190 nan 0.000 0.437 72 F N 2.452 122.367 119.950 -0.059 0.000 2.613 72 F HA 0.898 5.425 4.527 -0.000 0.000 0.314 72 F C 0.251 175.959 175.800 -0.152 0.000 1.075 72 F CA -1.515 56.426 58.000 -0.098 0.000 0.945 72 F CB 1.703 40.644 39.000 -0.098 0.000 1.310 72 F HN 0.445 nan 8.300 nan 0.000 0.467 73 A N 2.741 125.454 122.820 -0.177 0.000 2.897 73 A HA 0.161 4.481 4.320 -0.000 0.000 0.287 73 A C 1.474 178.735 177.584 -0.539 0.000 1.748 73 A CA -0.010 51.751 52.037 -0.460 0.000 1.397 73 A CB -0.985 17.569 19.000 -0.743 0.000 1.049 73 A HN 0.941 nan 8.150 nan 0.000 0.592 74 K N 1.129 121.249 120.400 -0.467 0.000 2.317 74 K HA -0.361 3.959 4.320 -0.000 0.000 0.206 74 K C 1.278 177.890 176.600 0.019 0.000 1.039 74 K CA 2.559 58.694 56.287 -0.254 0.000 0.935 74 K CB -1.097 31.264 32.500 -0.233 0.000 0.733 74 K HN 0.856 nan 8.250 nan 0.000 0.487 75 Y N 0.719 121.060 120.300 0.068 0.000 2.263 75 Y HA 0.225 4.775 4.550 -0.000 0.000 0.292 75 Y C 1.348 177.304 175.900 0.093 0.000 1.130 75 Y CA 0.059 58.200 58.100 0.068 0.000 1.179 75 Y CB -0.959 37.523 38.460 0.037 0.000 0.998 75 Y HN 0.059 nan 8.280 nan 0.000 0.532 76 G N -0.475 108.319 108.800 -0.009 0.000 2.522 76 G HA2 0.468 4.428 3.960 -0.000 0.000 0.304 76 G HA3 0.468 4.428 3.960 -0.000 0.000 0.304 76 G C -0.132 174.805 174.900 0.061 0.000 1.210 76 G CA -0.322 44.845 45.100 0.111 0.000 0.960 76 G HN 1.058 nan 8.290 nan 0.000 0.497 77 G N -0.909 107.919 108.800 0.046 0.000 3.172 77 G HA2 0.147 4.107 3.960 -0.000 0.000 0.686 77 G HA3 0.147 4.107 3.960 -0.000 0.000 0.686 77 G C 0.008 174.916 174.900 0.013 0.000 1.009 77 G CA -0.215 44.885 45.100 -0.001 0.000 0.787 77 G HN 0.954 nan 8.290 nan 0.000 0.559 78 T N 2.453 117.012 114.554 0.007 0.000 2.855 78 T HA 0.420 4.770 4.350 -0.000 0.000 0.322 78 T C 0.580 175.289 174.700 0.014 0.000 1.088 78 T CA 0.589 62.698 62.100 0.016 0.000 1.104 78 T CB 0.768 69.642 68.868 0.011 0.000 0.996 78 T HN 0.602 nan 8.240 nan 0.000 0.549 79 E N 0.663 120.879 120.200 0.027 0.000 2.266 79 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 79 E C -0.992 175.632 176.600 0.041 0.000 0.879 79 E CA -0.661 55.760 56.400 0.035 0.000 0.762 79 E CB 1.993 31.716 29.700 0.038 0.000 1.199 79 E HN 0.333 nan 8.360 nan 0.000 0.422 80 I N 0.661 121.269 120.570 0.063 0.000 3.093 80 I HA 0.250 4.420 4.170 -0.000 0.000 0.308 80 I C -0.873 175.304 176.117 0.101 0.000 1.303 80 I CA -0.641 60.700 61.300 0.069 0.000 0.975 80 I CB 2.361 40.400 38.000 0.066 0.000 1.286 80 I HN 0.459 nan 8.210 nan 0.000 0.459 81 E N 3.156 123.404 120.200 0.080 0.000 2.277 81 E HA 0.814 5.164 4.350 -0.000 0.000 0.266 81 E C -1.728 174.941 176.600 0.116 0.000 0.901 81 E CA -0.575 55.871 56.400 0.077 0.000 0.782 81 E CB 2.103 31.810 29.700 0.013 0.000 1.228 81 E HN 0.526 nan 8.360 nan 0.000 0.424 82 I N 2.627 123.295 120.570 0.163 0.000 2.610 82 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 82 I C -1.242 174.947 176.117 0.120 0.000 1.163 82 I CA -0.718 60.665 61.300 0.139 0.000 1.044 82 I CB 1.962 40.054 38.000 0.154 0.000 1.251 82 I HN 0.682 nan 8.210 nan 0.000 0.424 83 D N 4.481 124.922 120.400 0.068 0.000 2.686 83 D HA -0.148 4.492 4.640 -0.000 0.000 0.235 83 D C 0.773 177.099 176.300 0.043 0.000 1.160 83 D CA 1.908 55.938 54.000 0.050 0.000 0.645 83 D CB -0.881 39.951 40.800 0.053 0.000 1.039 83 D HN 1.192 nan 8.370 nan 0.000 0.423 84 G N -0.239 108.577 108.800 0.027 0.000 2.353 84 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.294 84 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.294 84 G C -0.268 174.620 174.900 -0.021 0.000 1.077 84 G CA 0.327 45.428 45.100 0.003 0.000 1.098 84 G HN 0.536 nan 8.290 nan 0.000 0.511 85 E N -0.438 119.731 120.200 -0.052 0.000 2.935 85 E HA 0.392 4.742 4.350 -0.000 0.000 0.321 85 E C -0.496 175.894 176.600 -0.351 0.000 1.070 85 E CA -0.214 56.064 56.400 -0.203 0.000 0.882 85 E CB 0.530 30.134 29.700 -0.160 0.000 1.224 85 E HN 0.669 nan 8.360 nan 0.000 0.445 86 E N 3.073 122.991 120.200 -0.469 0.000 2.179 86 E HA 0.678 5.028 4.350 -0.000 0.000 0.275 86 E C -0.771 175.490 176.600 -0.566 0.000 0.945 86 E CA -0.666 55.515 56.400 -0.365 0.000 0.792 86 E CB 1.572 31.182 29.700 -0.151 0.000 1.125 86 E HN 0.345 nan 8.360 nan 0.000 0.397 87 Y N 0.533 120.827 120.300 -0.010 0.000 2.698 87 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 87 Y C -0.553 175.324 175.900 -0.038 0.000 1.119 87 Y CA -1.370 56.716 58.100 -0.024 0.000 1.109 87 Y CB 1.549 39.989 38.460 -0.033 0.000 1.308 87 Y HN 0.304 nan 8.280 nan 0.000 0.499 88 V N 2.391 122.369 119.914 0.107 0.000 2.407 88 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 88 V C -0.429 175.613 176.094 -0.086 0.000 1.018 88 V CA -0.810 61.477 62.300 -0.020 0.000 0.842 88 V CB 1.413 33.169 31.823 -0.111 0.000 0.996 88 V HN 0.557 nan 8.190 nan 0.000 0.426 89 I N 6.406 126.939 120.570 -0.061 0.000 2.278 89 I HA 0.259 4.429 4.170 -0.000 0.000 0.296 89 I C -0.192 175.862 176.117 -0.105 0.000 1.121 89 I CA 0.268 61.521 61.300 -0.078 0.000 1.267 89 I CB 0.124 38.097 38.000 -0.044 0.000 1.447 89 I HN 0.425 nan 8.210 nan 0.000 0.509 90 L N 4.565 125.691 121.223 -0.161 0.000 2.358 90 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 90 L C 0.481 177.288 176.870 -0.104 0.000 1.032 90 L CA -0.456 54.284 54.840 -0.166 0.000 0.805 90 L CB 1.520 43.396 42.059 -0.305 0.000 1.253 90 L HN 0.402 nan 8.230 nan 0.000 0.452 91 S N -0.787 114.870 115.700 -0.072 0.000 2.758 91 S HA 0.137 4.607 4.470 -0.000 0.000 0.292 91 S C 0.848 175.425 174.600 -0.039 0.000 1.131 91 S CA -0.617 57.557 58.200 -0.044 0.000 0.997 91 S CB 1.705 64.892 63.200 -0.021 0.000 1.111 91 S HN 0.713 nan 8.310 nan 0.000 0.552 92 E N 0.544 120.730 120.200 -0.024 0.000 2.106 92 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 92 E C 1.891 178.490 176.600 -0.003 0.000 0.984 92 E CA 0.932 57.324 56.400 -0.014 0.000 0.806 92 E CB 0.007 29.701 29.700 -0.009 0.000 0.750 92 E HN 0.415 nan 8.360 nan 0.000 0.458 93 R N 0.684 121.186 120.500 0.002 0.000 2.094 93 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 93 R C 1.972 178.282 176.300 0.016 0.000 1.137 93 R CA 1.762 57.870 56.100 0.014 0.000 0.943 93 R CB -0.434 29.879 30.300 0.022 0.000 0.850 93 R HN 0.285 nan 8.270 nan 0.000 0.433 94 D N 0.954 121.357 120.400 0.006 0.000 2.221 94 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 94 D C 0.648 176.979 176.300 0.051 0.000 0.982 94 D CA 0.852 54.857 54.000 0.007 0.000 0.857 94 D CB -0.178 40.610 40.800 -0.020 0.000 0.934 94 D HN 0.189 nan 8.370 nan 0.000 0.475 95 L N 1.480 122.722 121.223 0.032 0.000 2.433 95 L HA 0.099 4.439 4.340 -0.000 0.000 0.275 95 L C 1.532 178.432 176.870 0.050 0.000 1.128 95 L CA -0.283 54.589 54.840 0.054 0.000 0.875 95 L CB 0.873 42.942 42.059 0.016 0.000 1.171 95 L HN -0.137 nan 8.230 nan 0.000 0.463 96 L N 3.508 124.769 121.223 0.064 0.000 2.357 96 L HA 0.384 4.724 4.340 -0.000 0.000 0.211 96 L C 0.879 177.767 176.870 0.030 0.000 1.075 96 L CA 0.426 55.288 54.840 0.037 0.000 0.830 96 L CB 0.021 42.095 42.059 0.025 0.000 0.996 96 L HN 0.814 nan 8.230 nan 0.000 0.467 97 A N -1.100 121.743 122.820 0.037 0.000 2.457 97 A HA 0.654 4.974 4.320 -0.000 0.000 0.305 97 A C -1.728 175.877 177.584 0.034 0.000 1.110 97 A CA -0.453 51.600 52.037 0.027 0.000 0.616 97 A CB 0.949 19.960 19.000 0.018 0.000 1.371 97 A HN -0.254 nan 8.150 nan 0.000 0.525 98 V N -0.161 119.768 119.914 0.025 0.000 2.841 98 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 98 V C -1.308 174.798 176.094 0.020 0.000 1.090 98 V CA -0.487 61.829 62.300 0.027 0.000 0.930 98 V CB 1.674 33.509 31.823 0.021 0.000 1.014 98 V HN 0.709 nan 8.190 nan 0.000 0.425 99 L N 3.469 124.705 121.223 0.022 0.000 2.257 99 L HA 0.587 4.927 4.340 -0.000 0.000 0.290 99 L C 0.068 176.946 176.870 0.014 0.000 1.044 99 L CA 0.447 55.296 54.840 0.016 0.000 0.810 99 L CB 1.181 43.249 42.059 0.016 0.000 1.193 99 L HN 0.739 nan 8.230 nan 0.000 0.425 100 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 0.008 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