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 1hwu_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 1.453 121.859 120.400 0.010 0.000 2.443 2 K HA 0.629 4.949 4.320 0.000 0.000 0.251 2 K C -1.004 175.606 176.600 0.017 0.000 0.972 2 K CA -0.674 55.622 56.287 0.015 0.000 0.833 2 K CB 3.137 35.647 32.500 0.016 0.000 1.317 2 K HN 0.786 nan 8.250 nan 0.000 0.441 3 Q N 1.249 121.064 119.800 0.024 0.000 2.316 3 Q HA 0.435 4.775 4.340 0.000 0.000 0.264 3 Q C -1.394 174.632 176.000 0.043 0.000 0.987 3 Q CA -0.690 55.130 55.803 0.029 0.000 0.852 3 Q CB 1.624 30.380 28.738 0.029 0.000 1.287 3 Q HN 0.306 nan 8.270 nan 0.000 0.448 4 V N 3.755 123.691 119.914 0.037 0.000 2.417 4 V HA 0.468 4.588 4.120 0.000 0.000 0.291 4 V C -0.455 175.665 176.094 0.043 0.000 1.024 4 V CA -0.486 61.836 62.300 0.037 0.000 0.861 4 V CB 1.768 33.599 31.823 0.012 0.000 0.985 4 V HN 0.893 nan 8.190 nan 0.000 0.436 5 T N 4.278 118.876 114.554 0.073 0.000 2.812 5 T HA 0.772 5.122 4.350 0.000 0.000 0.282 5 T C -0.259 174.436 174.700 -0.009 0.000 0.990 5 T CA -0.345 61.812 62.100 0.094 0.000 0.960 5 T CB 1.635 70.653 68.868 0.249 0.000 0.948 5 T HN 0.923 nan 8.240 nan 0.000 0.438 6 A N 3.453 126.250 122.820 -0.039 0.000 2.393 6 A HA 0.843 5.163 4.320 0.000 0.000 0.306 6 A C -0.823 176.717 177.584 -0.073 0.000 1.050 6 A CA -0.728 51.236 52.037 -0.121 0.000 0.724 6 A CB 0.880 19.815 19.000 -0.107 0.000 1.248 6 A HN 0.863 nan 8.150 nan 0.000 0.424 7 I N 3.900 124.409 120.570 -0.101 0.000 2.354 7 I HA 0.427 4.597 4.170 0.000 0.000 0.286 7 I C -0.271 175.794 176.117 -0.087 0.000 1.007 7 I CA -0.276 60.993 61.300 -0.052 0.000 1.167 7 I CB 0.848 38.852 38.000 0.006 0.000 1.320 7 I HN 0.706 nan 8.210 nan 0.000 0.458 8 I N 2.520 123.034 120.570 -0.094 0.000 3.108 8 I HA 0.565 4.735 4.170 0.000 0.000 0.312 8 I C -0.632 175.378 176.117 -0.179 0.000 1.095 8 I CA -1.268 59.951 61.300 -0.134 0.000 1.000 8 I CB 1.663 39.583 38.000 -0.134 0.000 1.229 8 I HN 0.295 nan 8.210 nan 0.000 0.454 9 K N 2.188 122.416 120.400 -0.286 0.000 2.382 9 K HA 0.239 4.559 4.320 0.000 0.000 0.275 9 K C -1.797 174.517 176.600 -0.478 0.000 1.009 9 K CA -1.187 54.828 56.287 -0.453 0.000 0.970 9 K CB 0.534 32.545 32.500 -0.813 0.000 0.934 9 K HN 0.441 nan 8.250 nan 0.000 0.479 10 P HA -0.147 nan 4.420 nan 0.000 0.221 10 P C 0.725 177.956 177.300 -0.114 0.000 1.150 10 P CA 1.133 64.135 63.100 -0.163 0.000 0.800 10 P CB -0.055 31.615 31.700 -0.050 0.000 0.787 11 F N -1.396 118.552 119.950 -0.003 0.000 2.811 11 F HA 0.309 4.836 4.527 0.000 0.000 0.301 11 F C 1.265 177.062 175.800 -0.004 0.000 1.151 11 F CA 0.025 58.023 58.000 -0.003 0.000 1.412 11 F CB -0.863 38.135 39.000 -0.003 0.000 1.113 11 F HN -0.291 nan 8.300 nan 0.000 0.579 12 K N 0.902 121.223 120.400 -0.132 0.000 2.374 12 K HA 0.197 4.517 4.320 0.000 0.000 0.196 12 K C 1.997 178.583 176.600 -0.023 0.000 1.023 12 K CA 0.023 56.287 56.287 -0.039 0.000 1.103 12 K CB -0.119 32.288 32.500 -0.155 0.000 0.848 12 K HN 0.430 nan 8.250 nan 0.000 0.528 13 L N 1.318 122.524 121.223 -0.028 0.000 1.989 13 L HA -0.232 4.108 4.340 0.000 0.000 0.211 13 L C 1.183 178.054 176.870 0.002 0.000 1.071 13 L CA 1.899 56.727 54.840 -0.020 0.000 0.749 13 L CB -0.165 41.885 42.059 -0.014 0.000 0.890 13 L HN 0.128 nan 8.230 nan 0.000 0.431 14 D N -0.313 120.099 120.400 0.020 0.000 2.182 14 D HA -0.254 4.386 4.640 0.000 0.000 0.201 14 D C 2.008 178.319 176.300 0.018 0.000 0.986 14 D CA 1.314 55.327 54.000 0.020 0.000 0.847 14 D CB 0.035 40.853 40.800 0.030 0.000 0.942 14 D HN 0.482 nan 8.370 nan 0.000 0.467 15 E N 0.141 120.356 120.200 0.026 0.000 2.107 15 E HA -0.099 4.252 4.350 0.000 0.000 0.191 15 E C 2.039 178.644 176.600 0.009 0.000 0.982 15 E CA 0.408 56.821 56.400 0.022 0.000 0.809 15 E CB 0.268 29.991 29.700 0.038 0.000 0.756 15 E HN -0.013 nan 8.360 nan 0.000 0.459 16 V N 1.146 121.059 119.914 -0.000 0.000 2.358 16 V HA -0.227 3.893 4.120 0.000 0.000 0.246 16 V C 2.557 178.647 176.094 -0.007 0.000 1.047 16 V CA 2.067 64.361 62.300 -0.011 0.000 1.035 16 V CB -0.534 31.274 31.823 -0.025 0.000 0.658 16 V HN 0.273 nan 8.190 nan 0.000 0.452 17 R N 0.163 120.661 120.500 -0.004 0.000 2.081 17 R HA -0.242 4.098 4.340 0.000 0.000 0.235 17 R C 2.298 178.598 176.300 -0.000 0.000 1.131 17 R CA 2.197 58.296 56.100 -0.002 0.000 0.960 17 R CB -0.206 30.094 30.300 0.000 0.000 0.856 17 R HN 0.636 nan 8.270 nan 0.000 0.436 18 E N -0.012 120.190 120.200 0.003 0.000 2.072 18 E HA -0.169 4.181 4.350 0.000 0.000 0.191 18 E C 1.862 178.463 176.600 0.002 0.000 0.985 18 E CA 1.655 58.057 56.400 0.003 0.000 0.801 18 E CB -0.051 29.653 29.700 0.006 0.000 0.750 18 E HN 0.399 nan 8.360 nan 0.000 0.452 19 S N -0.142 115.558 115.700 0.000 0.000 2.402 19 S HA -0.106 4.364 4.470 0.000 0.000 0.229 19 S C 2.042 176.640 174.600 -0.004 0.000 1.021 19 S CA 0.770 58.969 58.200 -0.001 0.000 0.974 19 S CB -0.379 62.819 63.200 -0.003 0.000 0.800 19 S HN 0.350 nan 8.310 nan 0.000 0.484 20 L N 1.170 122.390 121.223 -0.005 0.000 2.027 20 L HA -0.011 4.329 4.340 0.000 0.000 0.206 20 L C 3.218 180.086 176.870 -0.003 0.000 1.074 20 L CA 1.247 56.083 54.840 -0.005 0.000 0.745 20 L CB -0.830 41.225 42.059 -0.007 0.000 0.898 20 L HN 0.504 nan 8.230 nan 0.000 0.433 21 A N -0.364 122.455 122.820 -0.002 0.000 2.024 21 A HA -0.221 4.099 4.320 0.000 0.000 0.220 21 A C 2.077 179.661 177.584 -0.000 0.000 1.164 21 A CA 1.562 53.599 52.037 -0.000 0.000 0.643 21 A CB -0.411 18.589 19.000 0.001 0.000 0.806 21 A HN 0.487 nan 8.150 nan 0.000 0.451 22 E N -0.920 119.279 120.200 -0.000 0.000 2.274 22 E HA -0.026 4.324 4.350 0.000 0.000 0.194 22 E C 0.862 177.461 176.600 -0.001 0.000 0.996 22 E CA 0.821 57.221 56.400 -0.000 0.000 0.840 22 E CB 0.031 29.731 29.700 -0.000 0.000 0.772 22 E HN 0.361 nan 8.360 nan 0.000 0.491 23 V N 0.053 119.966 119.914 -0.001 0.000 3.376 23 V HA 0.157 4.277 4.120 0.000 0.000 0.313 23 V C 0.945 177.038 176.094 -0.001 0.000 1.393 23 V CA 0.761 63.060 62.300 -0.002 0.000 1.125 23 V CB 0.442 32.263 31.823 -0.003 0.000 1.037 23 V HN 0.449 nan 8.190 nan 0.000 0.440 24 G N 0.522 109.322 108.800 -0.001 0.000 2.136 24 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 24 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 24 G C 0.126 175.026 174.900 -0.000 0.000 0.989 24 G CA 0.242 45.342 45.100 -0.000 0.000 0.682 24 G HN 0.459 nan 8.290 nan 0.000 0.522 25 V N 1.359 121.272 119.914 -0.001 0.000 2.347 25 V HA 0.661 4.781 4.120 0.000 0.000 0.280 25 V C 1.113 177.206 176.094 -0.001 0.000 1.021 25 V CA 0.641 62.940 62.300 -0.001 0.000 0.847 25 V CB 1.309 33.130 31.823 -0.002 0.000 0.990 25 V HN 0.688 nan 8.190 nan 0.000 0.444 26 T N 0.111 114.665 114.554 0.000 0.000 2.993 26 T HA 0.165 4.515 4.350 0.000 0.000 0.260 26 T C 1.106 175.807 174.700 0.001 0.000 0.939 26 T CA 0.562 62.662 62.100 0.000 0.000 0.886 26 T CB 0.414 69.283 68.868 0.001 0.000 1.209 26 T HN 0.689 nan 8.240 nan 0.000 0.518 27 G N 3.054 111.855 108.800 0.001 0.000 3.064 27 G HA2 0.563 4.524 3.960 0.000 0.000 0.286 27 G HA3 0.563 4.524 3.960 0.000 0.000 0.286 27 G C -0.088 174.814 174.900 0.002 0.000 0.834 27 G CA -0.586 44.516 45.100 0.002 0.000 1.856 27 G HN 0.512 nan 8.290 nan 0.000 0.559 28 L N 0.997 122.221 121.223 0.001 0.000 2.375 28 L HA 0.483 4.823 4.340 0.000 0.000 0.271 28 L C 0.297 177.169 176.870 0.002 0.000 1.107 28 L CA -0.552 54.289 54.840 0.001 0.000 0.806 28 L CB 1.360 43.418 42.059 -0.001 0.000 1.146 28 L HN 0.076 nan 8.230 nan 0.000 0.447 29 T N 1.901 116.457 114.554 0.003 0.000 2.779 29 T HA 0.526 4.877 4.350 0.000 0.000 0.280 29 T C -0.278 174.425 174.700 0.004 0.000 0.987 29 T CA -0.394 61.709 62.100 0.004 0.000 0.966 29 T CB 1.890 70.762 68.868 0.006 0.000 0.933 29 T HN 0.261 nan 8.240 nan 0.000 0.442 30 V N 3.844 123.760 119.914 0.002 0.000 2.487 30 V HA 0.571 4.691 4.120 0.000 0.000 0.298 30 V C -0.085 176.010 176.094 0.002 0.000 1.028 30 V CA -0.715 61.586 62.300 0.000 0.000 0.860 30 V CB 2.015 33.837 31.823 -0.002 0.000 0.991 30 V HN 0.990 nan 8.190 nan 0.000 0.427 31 T N 3.599 118.155 114.554 0.002 0.000 2.824 31 T HA 0.421 4.771 4.350 0.000 0.000 0.282 31 T C -0.434 174.266 174.700 0.001 0.000 0.993 31 T CA -0.618 61.484 62.100 0.003 0.000 0.967 31 T CB 1.622 70.495 68.868 0.007 0.000 0.960 31 T HN 0.677 nan 8.240 nan 0.000 0.441 32 E N 2.105 122.305 120.200 0.000 0.000 2.217 32 E HA 0.407 4.757 4.350 0.000 0.000 0.279 32 E C 0.327 176.927 176.600 0.001 0.000 1.068 32 E CA -0.473 55.926 56.400 -0.001 0.000 0.882 32 E CB 0.639 30.339 29.700 0.000 0.000 1.039 32 E HN 0.499 nan 8.360 nan 0.000 0.418 33 V N 0.283 120.197 119.914 -0.000 0.000 3.182 33 V HA 0.630 4.750 4.120 0.000 0.000 0.311 33 V C -0.819 175.276 176.094 0.002 0.000 1.221 33 V CA -1.049 61.253 62.300 0.003 0.000 1.060 33 V CB 2.170 33.998 31.823 0.009 0.000 1.164 33 V HN 0.337 nan 8.190 nan 0.000 0.466 34 K N 0.372 120.775 120.400 0.005 0.000 2.422 34 K HA 0.775 5.095 4.320 0.000 0.000 0.251 34 K C -0.179 176.425 176.600 0.007 0.000 0.933 34 K CA 0.118 56.408 56.287 0.004 0.000 0.798 34 K CB 2.108 34.611 32.500 0.005 0.000 1.238 34 K HN 1.228 nan 8.250 nan 0.000 0.428 58 K N 0.078 120.462 120.400 -0.026 0.000 2.372 58 K HA 0.828 5.148 4.320 0.000 0.000 0.251 58 K C -1.133 175.443 176.600 -0.040 0.000 1.055 58 K CA -1.085 55.173 56.287 -0.048 0.000 0.879 58 K CB 2.454 34.929 32.500 -0.040 0.000 1.384 58 K HN 0.131 nan 8.250 nan 0.000 0.465 59 V N 1.355 121.238 119.914 -0.053 0.000 2.680 59 V HA 0.351 4.471 4.120 0.000 0.000 0.309 59 V C -0.831 175.246 176.094 -0.028 0.000 1.052 59 V CA -0.838 61.440 62.300 -0.036 0.000 0.908 59 V CB 1.823 33.619 31.823 -0.046 0.000 1.001 59 V HN 0.579 nan 8.190 nan 0.000 0.431 60 K N 4.523 124.917 120.400 -0.009 0.000 2.185 60 K HA 0.686 5.006 4.320 0.000 0.000 0.269 60 K C -1.397 175.204 176.600 0.001 0.000 0.987 60 K CA -0.496 55.794 56.287 0.005 0.000 0.865 60 K CB 1.221 33.737 32.500 0.027 0.000 1.090 60 K HN 0.617 nan 8.250 nan 0.000 0.450 61 I N 3.216 123.785 120.570 -0.002 0.000 2.474 61 I HA 0.277 4.447 4.170 0.000 0.000 0.294 61 I C -0.571 175.552 176.117 0.009 0.000 1.005 61 I CA -0.653 60.645 61.300 -0.003 0.000 1.113 61 I CB 2.075 40.065 38.000 -0.016 0.000 1.289 61 I HN 0.623 nan 8.210 nan 0.000 0.436 62 E N 4.727 124.934 120.200 0.012 0.000 2.293 62 E HA 0.721 5.071 4.350 0.000 0.000 0.270 62 E C -1.545 175.063 176.600 0.013 0.000 0.879 62 E CA -0.691 55.721 56.400 0.020 0.000 0.756 62 E CB 3.120 32.834 29.700 0.024 0.000 1.208 62 E HN 0.221 nan 8.360 nan 0.000 0.428 63 V N 1.637 121.559 119.914 0.014 0.000 2.971 63 V HA 0.392 4.512 4.120 0.000 0.000 0.309 63 V C -0.798 175.303 176.094 0.012 0.000 1.130 63 V CA -0.989 61.317 62.300 0.010 0.000 0.964 63 V CB 2.120 33.946 31.823 0.005 0.000 1.029 63 V HN 0.419 nan 8.190 nan 0.000 0.427 64 V N 4.017 123.937 119.914 0.010 0.000 2.328 64 V HA 0.661 4.781 4.120 0.000 0.000 0.278 64 V C -0.098 176.000 176.094 0.007 0.000 1.021 64 V CA -0.328 61.978 62.300 0.010 0.000 0.838 64 V CB 1.431 33.259 31.823 0.009 0.000 0.999 64 V HN 0.792 nan 8.190 nan 0.000 0.447 65 V N 1.039 120.958 119.914 0.008 0.000 3.126 65 V HA 0.632 4.752 4.120 0.000 0.000 0.314 65 V C -0.060 176.037 176.094 0.006 0.000 1.138 65 V CA -1.027 61.277 62.300 0.006 0.000 1.034 65 V CB 1.971 33.797 31.823 0.004 0.000 1.075 65 V HN 0.707 nan 8.190 nan 0.000 0.442 66 D N 0.746 121.149 120.400 0.004 0.000 2.449 66 D HA -0.049 4.591 4.640 0.000 0.000 0.236 66 D C 0.433 176.735 176.300 0.004 0.000 1.149 66 D CA 0.358 54.361 54.000 0.004 0.000 0.878 66 D CB 1.421 42.223 40.800 0.003 0.000 1.198 66 D HN 0.711 nan 8.370 nan 0.000 0.446 67 D N 2.637 123.040 120.400 0.005 0.000 2.203 67 D HA -0.179 4.461 4.640 0.000 0.000 0.199 67 D C 1.475 177.777 176.300 0.004 0.000 0.997 67 D CA 1.284 55.287 54.000 0.005 0.000 0.863 67 D CB 0.110 40.913 40.800 0.005 0.000 0.928 67 D HN 0.480 nan 8.370 nan 0.000 0.458 68 K N -0.060 120.342 120.400 0.003 0.000 2.432 68 K HA 0.064 4.384 4.320 0.000 0.000 0.196 68 K C 1.398 177.999 176.600 0.002 0.000 1.038 68 K CA 0.173 56.462 56.287 0.002 0.000 0.986 68 K CB 0.674 33.175 32.500 0.002 0.000 0.782 68 K HN 0.077 nan 8.250 nan 0.000 0.485 69 V N 0.593 120.508 119.914 0.002 0.000 3.650 69 V HA -0.071 4.049 4.120 0.000 0.000 0.271 69 V C 1.943 178.038 176.094 0.001 0.000 1.281 69 V CA 0.471 62.772 62.300 0.001 0.000 1.120 69 V CB 0.410 32.233 31.823 0.001 0.000 0.856 69 V HN -0.009 nan 8.190 nan 0.000 0.443 70 V N 0.747 120.662 119.914 0.002 0.000 2.287 70 V HA -0.303 3.817 4.120 0.000 0.000 0.248 70 V C 2.431 178.524 176.094 -0.001 0.000 1.053 70 V CA 2.396 64.697 62.300 0.002 0.000 1.027 70 V CB -0.541 31.285 31.823 0.006 0.000 0.646 70 V HN 0.643 nan 8.190 nan 0.000 0.447 71 E N -0.310 119.889 120.200 -0.001 0.000 2.038 71 E HA -0.323 4.027 4.350 0.000 0.000 0.195 71 E C 2.289 178.886 176.600 -0.006 0.000 1.000 71 E CA 1.682 58.080 56.400 -0.003 0.000 0.803 71 E CB -0.266 29.433 29.700 -0.002 0.000 0.750 71 E HN 0.645 nan 8.360 nan 0.000 0.448 72 Q N 0.427 120.225 119.800 -0.004 0.000 2.029 72 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 72 Q C 2.280 178.276 176.000 -0.007 0.000 0.999 72 Q CA 2.030 57.830 55.803 -0.005 0.000 0.857 72 Q CB -0.342 28.394 28.738 -0.003 0.000 0.926 72 Q HN 0.329 nan 8.270 nan 0.000 0.415 73 A N -0.043 122.773 122.820 -0.007 0.000 1.883 73 A HA -0.185 4.135 4.320 0.000 0.000 0.217 73 A C 2.343 179.917 177.584 -0.016 0.000 1.186 73 A CA 1.703 53.734 52.037 -0.010 0.000 0.624 73 A CB -0.939 18.057 19.000 -0.007 0.000 0.822 73 A HN 0.253 nan 8.150 nan 0.000 0.444 74 V N 0.731 120.634 119.914 -0.017 0.000 2.287 74 V HA -0.274 3.846 4.120 0.000 0.000 0.248 74 V C 2.193 178.270 176.094 -0.027 0.000 1.053 74 V CA 2.410 64.694 62.300 -0.027 0.000 1.027 74 V CB -0.839 30.970 31.823 -0.024 0.000 0.646 74 V HN 0.523 nan 8.190 nan 0.000 0.447 75 D N 0.231 120.619 120.400 -0.019 0.000 2.178 75 D HA -0.114 4.526 4.640 0.000 0.000 0.201 75 D C 2.152 178.442 176.300 -0.016 0.000 0.980 75 D CA 1.593 55.583 54.000 -0.017 0.000 0.842 75 D CB -0.237 40.556 40.800 -0.012 0.000 0.948 75 D HN 0.475 nan 8.370 nan 0.000 0.472 76 A N 0.310 123.121 122.820 -0.015 0.000 1.968 76 A HA -0.038 4.282 4.320 0.000 0.000 0.217 76 A C 2.314 179.887 177.584 -0.018 0.000 1.169 76 A CA 0.474 52.503 52.037 -0.014 0.000 0.638 76 A CB -0.434 18.560 19.000 -0.011 0.000 0.812 76 A HN 0.161 nan 8.150 nan 0.000 0.446 77 I N -0.634 119.921 120.570 -0.026 0.000 2.286 77 I HA -0.199 3.971 4.170 0.000 0.000 0.245 77 I C 2.261 178.355 176.117 -0.038 0.000 1.104 77 I CA 1.059 62.338 61.300 -0.035 0.000 1.397 77 I CB -0.200 37.771 38.000 -0.048 0.000 1.072 77 I HN 0.276 nan 8.210 nan 0.000 0.417 78 I N 0.685 121.232 120.570 -0.038 0.000 2.226 78 I HA -0.313 3.857 4.170 0.000 0.000 0.245 78 I C 2.478 178.581 176.117 -0.024 0.000 1.100 78 I CA 1.561 62.839 61.300 -0.037 0.000 1.374 78 I CB -0.194 37.785 38.000 -0.035 0.000 1.057 78 I HN 0.134 nan 8.210 nan 0.000 0.413 79 K N 0.384 120.774 120.400 -0.017 0.000 2.057 79 K HA -0.120 4.200 4.320 0.000 0.000 0.206 79 K C 2.127 178.725 176.600 -0.004 0.000 1.050 79 K CA 1.534 57.816 56.287 -0.009 0.000 0.935 79 K CB -0.190 32.306 32.500 -0.006 0.000 0.715 79 K HN 0.312 nan 8.250 nan 0.000 0.439 80 A N 0.591 123.407 122.820 -0.007 0.000 1.970 80 A HA 0.078 4.398 4.320 0.000 0.000 0.216 80 A C 2.118 179.701 177.584 -0.001 0.000 1.170 80 A CA 1.371 53.408 52.037 0.000 0.000 0.645 80 A CB -0.231 18.767 19.000 -0.003 0.000 0.816 80 A HN 0.303 nan 8.150 nan 0.000 0.447 81 A N -0.450 122.358 122.820 -0.020 0.000 2.081 81 A HA 0.205 4.525 4.320 0.000 0.000 0.214 81 A C 1.422 178.993 177.584 -0.022 0.000 1.158 81 A CA 0.331 52.346 52.037 -0.035 0.000 0.724 81 A CB -0.282 18.678 19.000 -0.066 0.000 0.826 81 A HN 0.520 nan 8.150 nan 0.000 0.463 82 R N -0.591 119.903 120.500 -0.011 0.000 2.679 82 R HA 0.229 4.569 4.340 0.000 0.000 0.268 82 R C 0.505 176.822 176.300 0.028 0.000 1.044 82 R CA 1.315 57.415 56.100 -0.000 0.000 1.105 82 R CB 0.324 30.621 30.300 -0.004 0.000 0.989 82 R HN 0.096 nan 8.270 nan 0.000 0.447 83 T N 1.009 115.584 114.554 0.035 0.000 3.098 83 T HA 0.243 4.593 4.350 0.000 0.000 0.256 83 T C 0.800 175.524 174.700 0.040 0.000 0.921 83 T CA 0.570 62.707 62.100 0.061 0.000 0.916 83 T CB 0.207 69.140 68.868 0.108 0.000 1.246 83 T HN 0.884 nan 8.240 nan 0.000 0.511 84 G N 1.794 110.610 108.800 0.026 0.000 2.176 84 G HA2 -0.163 3.797 3.960 0.000 0.000 0.232 84 G HA3 -0.163 3.797 3.960 0.000 0.000 0.232 84 G C -0.005 174.907 174.900 0.021 0.000 0.986 84 G CA 0.027 45.138 45.100 0.018 0.000 0.643 84 G HN 0.505 nan 8.290 nan 0.000 0.522 85 K N 0.077 120.495 120.400 0.030 0.000 2.098 85 K HA 0.645 4.965 4.320 0.000 0.000 0.258 85 K C 0.561 177.174 176.600 0.023 0.000 0.973 85 K CA -0.925 55.381 56.287 0.031 0.000 0.898 85 K CB 1.576 34.106 32.500 0.051 0.000 1.057 85 K HN 0.200 nan 8.250 nan 0.000 0.447 86 I N 1.204 121.785 120.570 0.019 0.000 2.710 86 I HA -0.042 4.128 4.170 0.000 0.000 0.286 86 I C 1.252 177.377 176.117 0.012 0.000 1.181 86 I CA 1.176 62.484 61.300 0.012 0.000 1.430 86 I CB 0.369 38.376 38.000 0.012 0.000 1.367 86 I HN 1.019 nan 8.210 nan 0.000 0.577 87 G N 3.736 112.537 108.800 0.002 0.000 2.168 87 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 87 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 87 G C 0.596 175.481 174.900 -0.025 0.000 0.997 87 G CA -0.045 45.052 45.100 -0.006 0.000 0.658 87 G HN 0.614 nan 8.290 nan 0.000 0.513 88 D N 0.740 121.124 120.400 -0.026 0.000 2.218 88 D HA 0.334 4.974 4.640 0.000 0.000 0.204 88 D C 1.781 178.038 176.300 -0.072 0.000 0.976 88 D CA 2.633 56.605 54.000 -0.048 0.000 0.853 88 D CB -0.004 40.776 40.800 -0.033 0.000 0.939 88 D HN 1.692 nan 8.370 nan 0.000 0.481 89 G N -0.793 107.968 108.800 -0.065 0.000 2.373 89 G HA2 -0.030 3.930 3.960 0.000 0.000 0.634 89 G HA3 -0.030 3.930 3.960 0.000 0.000 0.634 89 G C -1.146 173.681 174.900 -0.122 0.000 1.267 89 G CA -0.759 44.289 45.100 -0.088 0.000 1.008 89 G HN 0.096 nan 8.290 nan 0.000 0.497 90 K N -1.050 119.227 120.400 -0.206 0.000 2.533 90 K HA 0.710 5.030 4.320 0.000 0.000 0.272 90 K C -1.019 175.245 176.600 -0.559 0.000 0.985 90 K CA -0.891 55.186 56.287 -0.350 0.000 0.876 90 K CB 2.609 34.854 32.500 -0.425 0.000 1.452 90 K HN 0.491 nan 8.250 nan 0.000 0.439 91 I N 1.677 121.888 120.570 -0.598 0.000 2.509 91 I HA 0.465 4.635 4.170 0.000 0.000 0.293 91 I C -1.077 174.621 176.117 -0.697 0.000 1.020 91 I CA -0.818 60.156 61.300 -0.543 0.000 1.088 91 I CB 1.102 38.956 38.000 -0.243 0.000 1.267 91 I HN 0.396 nan 8.210 nan 0.000 0.430 92 F N 4.331 124.275 119.950 -0.010 0.000 2.563 92 F HA 0.683 5.210 4.527 0.000 0.000 0.316 92 F C -0.327 175.468 175.800 -0.007 0.000 1.076 92 F CA -1.158 56.837 58.000 -0.008 0.000 0.921 92 F CB 1.763 40.758 39.000 -0.008 0.000 1.209 92 F HN -0.058 nan 8.300 nan 0.000 0.462 93 V N 2.007 122.039 119.914 0.196 0.000 2.555 93 V HA 0.531 4.651 4.120 0.000 0.000 0.302 93 V C -0.647 175.500 176.094 0.089 0.000 1.038 93 V CA -0.637 61.727 62.300 0.106 0.000 0.887 93 V CB 1.749 33.608 31.823 0.060 0.000 0.991 93 V HN 0.796 nan 8.190 nan 0.000 0.434 94 Q N 1.715 121.551 119.800 0.061 0.000 2.456 94 Q HA 0.470 4.810 4.340 0.000 0.000 0.283 94 Q C -1.101 174.913 176.000 0.023 0.000 1.084 94 Q CA -0.932 54.892 55.803 0.034 0.000 0.801 94 Q CB 2.801 31.553 28.738 0.023 0.000 1.434 94 Q HN 0.582 nan 8.270 nan 0.000 0.419 95 E N 1.024 121.232 120.200 0.014 0.000 2.366 95 E HA 0.269 4.619 4.350 0.000 0.000 0.266 95 E C -1.147 175.457 176.600 0.007 0.000 1.051 95 E CA -0.093 56.313 56.400 0.010 0.000 0.884 95 E CB 1.460 31.164 29.700 0.006 0.000 1.006 95 E HN 0.281 nan 8.360 nan 0.000 0.417 96 V N 4.101 124.019 119.914 0.007 0.000 2.407 96 V HA 0.113 4.233 4.120 0.000 0.000 0.291 96 V C 1.100 177.196 176.094 0.003 0.000 1.018 96 V CA -0.519 61.784 62.300 0.005 0.000 0.842 96 V CB 1.395 33.221 31.823 0.006 0.000 0.996 96 V HN 0.658 nan 8.190 nan 0.000 0.426 97 E N 3.445 123.646 120.200 0.002 0.000 2.158 97 E HA 0.006 4.356 4.350 0.000 0.000 0.191 97 E C -0.068 176.532 176.600 0.001 0.000 0.982 97 E CA 0.431 56.832 56.400 0.001 0.000 0.823 97 E CB 0.377 30.077 29.700 0.000 0.000 0.766 97 E HN 0.784 nan 8.360 nan 0.000 0.468 98 Q N 0.568 120.369 119.800 0.001 0.000 2.345 98 Q HA 0.565 4.905 4.340 0.000 0.000 0.275 98 Q C -1.557 174.444 176.000 0.002 0.000 1.063 98 Q CA -0.694 55.110 55.803 0.001 0.000 0.819 98 Q CB 3.437 32.175 28.738 0.001 0.000 1.356 98 Q HN -0.096 nan 8.270 nan 0.000 0.418 99 V N 2.799 122.714 119.914 0.002 0.000 2.638 99 V HA 0.593 4.713 4.120 0.000 0.000 0.306 99 V C -0.923 175.172 176.094 0.002 0.000 1.052 99 V CA -0.561 61.740 62.300 0.002 0.000 0.885 99 V CB 1.723 33.548 31.823 0.003 0.000 0.999 99 V HN 0.621 nan 8.190 nan 0.000 0.424 100 I N 3.949 124.520 120.570 0.002 0.000 2.545 100 I HA 0.562 4.732 4.170 0.000 0.000 0.292 100 I C -0.058 176.060 176.117 0.001 0.000 1.040 100 I CA -0.548 60.753 61.300 0.001 0.000 1.068 100 I CB 2.017 40.018 38.000 0.001 0.000 1.251 100 I HN 0.506 nan 8.210 nan 0.000 0.424 101 R N 5.566 126.067 120.500 0.001 0.000 2.221 101 R HA 0.473 4.813 4.340 0.000 0.000 0.327 101 R C 0.518 176.818 176.300 0.001 0.000 1.033 101 R CA -0.308 55.793 56.100 0.001 0.000 0.887 101 R CB 0.813 31.114 30.300 0.001 0.000 1.057 101 R HN 0.744 nan 8.270 nan 0.000 0.455 102 I N 3.611 124.182 120.570 0.001 0.000 2.163 102 I HA -0.277 3.893 4.170 0.000 0.000 0.240 102 I C 2.570 178.687 176.117 0.001 0.000 1.081 102 I CA 1.148 62.449 61.300 0.001 0.000 1.353 102 I CB -0.271 37.729 38.000 0.001 0.000 1.054 102 I HN 0.713 nan 8.210 nan 0.000 0.407 103 R N 0.547 121.047 120.500 0.001 0.000 2.119 103 R HA -0.238 4.102 4.340 0.000 0.000 0.246 103 R C 2.093 178.393 176.300 0.001 0.000 1.146 103 R CA 2.536 58.637 56.100 0.001 0.000 0.962 103 R CB -0.227 30.073 30.300 0.001 0.000 0.863 103 R HN 0.543 nan 8.270 nan 0.000 0.442 104 T N -3.985 110.570 114.554 0.001 0.000 2.969 104 T HA 0.355 4.705 4.350 0.000 0.000 0.250 104 T C 0.819 175.519 174.700 0.001 0.000 1.021 104 T CA 0.264 62.364 62.100 0.001 0.000 1.003 104 T CB 0.808 69.676 68.868 0.001 0.000 1.040 104 T HN 0.551 nan 8.240 nan 0.000 0.492 105 G N 0.000 108.800 108.800 0.001 0.000 5.446 105 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 105 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 105 G CA 0.000 45.100 45.100 0.001 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925