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 2ohd_1_C DATA FIRST_RESID 3 DATA SEQUENCE EAKIVDISSK DIVLREAVVE GYIKLRKETI EKIKNKEVEK GDVITVAKTA DATA SEQUENCE GILAAKKTPE LIPMCHPIPL EFVDVEIKIE EEGLRVISTV KAHYKTGVEM DATA SEQUENCE EALTATSVAL LTIWDMVKKY EKDENGQYPY TEIKSIRVIN K 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.003 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 3 E CB 0.000 29.700 29.700 0.000 0.000 0.812 4 A N 1.713 124.531 122.820 -0.004 0.000 2.583 4 A HA 0.921 5.253 4.320 0.019 0.000 0.298 4 A C -0.826 176.753 177.584 -0.009 0.000 1.055 4 A CA 0.002 52.035 52.037 -0.007 0.000 0.714 4 A CB 1.564 20.558 19.000 -0.010 0.000 1.277 4 A HN 1.186 nan 8.150 nan 0.000 0.406 5 K N 1.562 121.954 120.400 -0.012 0.000 2.653 5 K HA 0.442 4.773 4.320 0.019 0.000 0.274 5 K C -2.070 174.513 176.600 -0.027 0.000 0.974 5 K CA -0.624 55.654 56.287 -0.016 0.000 0.868 5 K CB 1.142 33.640 32.500 -0.003 0.000 1.408 5 K HN 0.661 nan 8.250 nan 0.000 0.397 6 I N 4.381 124.917 120.570 -0.057 0.000 2.307 6 I HA 0.155 4.336 4.170 0.019 0.000 0.287 6 I C 0.152 176.253 176.117 -0.026 0.000 1.054 6 I CA -1.026 60.198 61.300 -0.127 0.000 1.218 6 I CB 1.449 39.273 38.000 -0.293 0.000 1.398 6 I HN 0.326 nan 8.210 nan 0.000 0.475 7 V N 5.293 125.258 119.914 0.084 0.000 2.814 7 V HA -0.141 3.990 4.120 0.019 0.000 0.307 7 V C 0.774 176.995 176.094 0.212 0.000 1.089 7 V CA 0.327 62.708 62.300 0.135 0.000 1.212 7 V CB 0.252 32.151 31.823 0.127 0.000 0.912 7 V HN 0.650 nan 8.190 nan 0.000 0.497 8 D N 4.053 124.525 120.400 0.120 0.000 2.371 8 D HA 0.123 4.775 4.640 0.019 0.000 0.256 8 D C 0.710 177.041 176.300 0.052 0.000 1.193 8 D CA -0.022 54.038 54.000 0.101 0.000 0.881 8 D CB 0.762 41.592 40.800 0.050 0.000 1.143 8 D HN 0.589 nan 8.370 nan 0.000 0.473 9 I N 0.451 121.030 120.570 0.016 0.000 4.009 9 I HA 0.106 4.287 4.170 0.019 0.000 0.331 9 I C 1.203 177.253 176.117 -0.112 0.000 1.462 9 I CA -0.534 60.704 61.300 -0.104 0.000 1.117 9 I CB 0.350 38.178 38.000 -0.286 0.000 1.091 9 I HN -0.004 nan 8.210 nan 0.000 0.410 10 S N 2.119 117.788 115.700 -0.052 0.000 2.370 10 S HA -0.203 4.279 4.470 0.019 0.000 0.226 10 S C 2.222 176.785 174.600 -0.062 0.000 1.033 10 S CA 2.153 60.322 58.200 -0.051 0.000 1.011 10 S CB -0.370 62.821 63.200 -0.015 0.000 0.852 10 S HN 0.807 nan 8.310 nan 0.000 0.457 11 S N 1.624 117.294 115.700 -0.050 0.000 2.383 11 S HA 0.003 4.484 4.470 0.019 0.000 0.227 11 S C 0.753 175.316 174.600 -0.061 0.000 1.026 11 S CA 0.504 58.676 58.200 -0.046 0.000 0.981 11 S CB -0.386 62.795 63.200 -0.031 0.000 0.818 11 S HN 0.387 nan 8.310 nan 0.000 0.472 12 K N 2.002 122.352 120.400 -0.082 0.000 2.336 12 K HA 0.148 4.480 4.320 0.019 0.000 0.262 12 K C -0.483 176.053 176.600 -0.105 0.000 0.992 12 K CA 0.085 56.317 56.287 -0.092 0.000 0.927 12 K CB 0.150 32.583 32.500 -0.112 0.000 0.956 12 K HN 0.344 nan 8.250 nan 0.000 0.495 13 D N 1.210 121.560 120.400 -0.084 0.000 2.294 13 D HA 0.170 4.821 4.640 0.019 0.000 0.250 13 D C 0.096 176.346 176.300 -0.085 0.000 1.058 13 D CA -0.356 53.599 54.000 -0.075 0.000 0.950 13 D CB 0.960 41.732 40.800 -0.047 0.000 1.158 13 D HN 0.179 nan 8.370 nan 0.000 0.453 14 I N 2.426 122.954 120.570 -0.070 0.000 2.347 14 I HA 0.064 4.245 4.170 0.019 0.000 0.294 14 I C 0.488 176.610 176.117 0.008 0.000 1.090 14 I CA -0.107 61.171 61.300 -0.037 0.000 1.314 14 I CB -0.228 37.762 38.000 -0.016 0.000 1.423 14 I HN 0.079 nan 8.210 nan 0.000 0.503 15 V N 5.046 124.991 119.914 0.052 0.000 3.102 15 V HA 0.563 4.694 4.120 0.019 0.000 0.312 15 V C -0.328 175.885 176.094 0.199 0.000 1.135 15 V CA -1.371 60.980 62.300 0.085 0.000 1.022 15 V CB 2.160 34.008 31.823 0.042 0.000 1.056 15 V HN 0.486 nan 8.190 nan 0.000 0.436 16 L N 3.041 124.421 121.223 0.261 0.000 2.513 16 L HA 0.442 4.793 4.340 0.019 0.000 0.272 16 L C 0.061 176.987 176.870 0.094 0.000 1.187 16 L CA 0.696 55.698 54.840 0.270 0.000 0.895 16 L CB -0.060 42.132 42.059 0.222 0.000 1.147 16 L HN 0.737 nan 8.230 nan 0.000 0.483 17 R N 5.231 125.750 120.500 0.032 0.000 2.534 17 R HA 0.566 4.918 4.340 0.019 0.000 0.301 17 R C -1.022 175.279 176.300 0.003 0.000 0.961 17 R CA -0.589 55.528 56.100 0.028 0.000 0.871 17 R CB 1.683 32.014 30.300 0.051 0.000 1.170 17 R HN 0.715 nan 8.270 nan 0.000 0.446 18 E N 0.739 120.947 120.200 0.014 0.000 2.383 18 E HA 0.758 5.119 4.350 0.019 0.000 0.275 18 E C -1.374 175.242 176.600 0.026 0.000 0.918 18 E CA -0.996 55.414 56.400 0.016 0.000 0.764 18 E CB 2.819 32.520 29.700 0.001 0.000 1.252 18 E HN 0.634 nan 8.360 nan 0.000 0.449 19 A N 1.221 124.063 122.820 0.037 0.000 2.566 19 A HA 0.595 4.926 4.320 0.019 0.000 0.297 19 A C -1.546 176.066 177.584 0.046 0.000 1.059 19 A CA -0.567 51.492 52.037 0.037 0.000 0.691 19 A CB 1.451 20.472 19.000 0.035 0.000 1.282 19 A HN 0.235 nan 8.150 nan 0.000 0.401 20 V N 1.834 121.772 119.914 0.040 0.000 2.487 20 V HA 0.643 4.774 4.120 0.019 0.000 0.298 20 V C -0.434 175.683 176.094 0.039 0.000 1.028 20 V CA -0.619 61.708 62.300 0.045 0.000 0.860 20 V CB 1.484 33.332 31.823 0.042 0.000 0.991 20 V HN 0.753 nan 8.190 nan 0.000 0.427 21 V N 3.761 123.699 119.914 0.040 0.000 2.680 21 V HA 0.552 4.683 4.120 0.019 0.000 0.309 21 V C -0.325 175.794 176.094 0.042 0.000 1.052 21 V CA -0.550 61.773 62.300 0.038 0.000 0.908 21 V CB 2.102 33.945 31.823 0.034 0.000 1.001 21 V HN 0.977 nan 8.190 nan 0.000 0.431 22 E N 1.692 121.919 120.200 0.045 0.000 2.238 22 E HA 0.749 5.110 4.350 0.019 0.000 0.267 22 E C -0.442 176.199 176.600 0.069 0.000 0.887 22 E CA -0.468 55.965 56.400 0.055 0.000 0.769 22 E CB 2.192 31.923 29.700 0.052 0.000 1.187 22 E HN 0.883 nan 8.360 nan 0.000 0.416 23 G N 2.046 110.899 108.800 0.088 0.000 2.660 23 G HA2 0.455 4.427 3.960 0.019 0.000 0.294 23 G HA3 0.455 4.427 3.960 0.019 0.000 0.294 23 G C -2.238 172.766 174.900 0.173 0.000 1.369 23 G CA -0.495 44.672 45.100 0.111 0.000 0.912 23 G HN 0.426 nan 8.290 nan 0.000 0.479 24 Y N 0.815 121.133 120.300 0.030 0.000 2.457 24 Y HA 0.707 5.268 4.550 0.018 0.000 0.343 24 Y C -1.095 174.822 175.900 0.028 0.000 0.994 24 Y CA -1.169 56.946 58.100 0.024 0.000 1.031 24 Y CB 2.034 40.504 38.460 0.018 0.000 1.246 24 Y HN 0.580 nan 8.280 nan 0.000 0.449 25 I N 7.114 127.349 120.570 -0.557 0.000 2.410 25 I HA 0.402 4.583 4.170 0.019 0.000 0.286 25 I C -1.191 174.556 176.117 -0.617 0.000 1.009 25 I CA -0.868 60.200 61.300 -0.386 0.000 1.111 25 I CB 0.854 38.729 38.000 -0.209 0.000 1.262 25 I HN 0.707 nan 8.210 nan 0.000 0.443 26 K N 8.013 128.224 120.400 -0.315 0.000 2.349 26 K HA 0.482 4.814 4.320 0.019 0.000 0.288 26 K C -1.527 174.959 176.600 -0.190 0.000 1.058 26 K CA -0.098 56.096 56.287 -0.154 0.000 0.953 26 K CB 0.583 33.132 32.500 0.081 0.000 0.997 26 K HN 0.640 nan 8.250 nan 0.000 0.477 27 L N 3.678 124.806 121.223 -0.158 0.000 2.309 27 L HA 0.537 4.888 4.340 0.019 0.000 0.261 27 L C 0.119 176.943 176.870 -0.078 0.000 1.021 27 L CA -1.399 53.351 54.840 -0.149 0.000 0.823 27 L CB 1.968 43.923 42.059 -0.173 0.000 1.366 27 L HN 0.594 nan 8.230 nan 0.000 0.423 28 R N 1.180 121.618 120.500 -0.104 0.000 2.594 28 R HA 0.065 4.416 4.340 0.019 0.000 0.272 28 R C 0.879 177.126 176.300 -0.088 0.000 1.074 28 R CA -0.593 55.436 56.100 -0.119 0.000 1.105 28 R CB 0.746 30.915 30.300 -0.219 0.000 1.008 28 R HN 0.486 nan 8.270 nan 0.000 0.472 29 K N 2.493 122.855 120.400 -0.063 0.000 2.113 29 K HA -0.226 4.106 4.320 0.019 0.000 0.208 29 K C 0.880 177.436 176.600 -0.072 0.000 1.047 29 K CA 1.799 58.056 56.287 -0.050 0.000 0.928 29 K CB -0.127 32.357 32.500 -0.027 0.000 0.716 29 K HN 0.540 nan 8.250 nan 0.000 0.446 30 E N 0.761 120.909 120.200 -0.088 0.000 2.152 30 E HA -0.047 4.314 4.350 0.019 0.000 0.192 30 E C 1.992 178.504 176.600 -0.146 0.000 0.983 30 E CA 1.673 58.013 56.400 -0.101 0.000 0.818 30 E CB -0.379 29.269 29.700 -0.086 0.000 0.758 30 E HN 0.435 nan 8.360 nan 0.000 0.467 31 T N 0.843 115.313 114.554 -0.139 0.000 2.708 31 T HA -0.103 4.258 4.350 0.019 0.000 0.266 31 T C 1.919 176.520 174.700 -0.166 0.000 1.037 31 T CA 1.000 62.997 62.100 -0.171 0.000 1.146 31 T CB -0.268 68.539 68.868 -0.102 0.000 0.865 31 T HN 0.098 nan 8.240 nan 0.000 0.435 32 I N 1.024 121.523 120.570 -0.119 0.000 2.208 32 I HA -0.209 3.972 4.170 0.019 0.000 0.245 32 I C 2.763 178.820 176.117 -0.099 0.000 1.097 32 I CA 1.482 62.724 61.300 -0.097 0.000 1.363 32 I CB -0.378 37.581 38.000 -0.068 0.000 1.051 32 I HN 0.372 nan 8.210 nan 0.000 0.413 33 E N 1.199 121.336 120.200 -0.105 0.000 2.077 33 E HA -0.242 4.119 4.350 0.019 0.000 0.193 33 E C 2.167 178.690 176.600 -0.128 0.000 0.989 33 E CA 1.081 57.422 56.400 -0.098 0.000 0.800 33 E CB 0.168 29.815 29.700 -0.089 0.000 0.746 33 E HN 0.235 nan 8.360 nan 0.000 0.452 34 K N 0.555 120.836 120.400 -0.199 0.000 2.032 34 K HA -0.152 4.180 4.320 0.019 0.000 0.209 34 K C 2.223 178.713 176.600 -0.183 0.000 1.048 34 K CA 1.205 57.336 56.287 -0.261 0.000 0.927 34 K CB -0.435 31.742 32.500 -0.537 0.000 0.712 34 K HN 0.333 nan 8.250 nan 0.000 0.441 35 I N 0.803 121.280 120.570 -0.156 0.000 2.142 35 I HA -0.302 3.880 4.170 0.019 0.000 0.240 35 I C 2.598 178.673 176.117 -0.070 0.000 1.078 35 I CA 1.246 62.488 61.300 -0.097 0.000 1.343 35 I CB -0.283 37.669 38.000 -0.080 0.000 1.046 35 I HN 0.150 nan 8.210 nan 0.000 0.405 36 K N 1.183 121.542 120.400 -0.068 0.000 2.044 36 K HA -0.181 4.151 4.320 0.019 0.000 0.210 36 K C 1.579 178.153 176.600 -0.045 0.000 1.049 36 K CA 1.696 57.954 56.287 -0.049 0.000 0.927 36 K CB -0.041 32.432 32.500 -0.046 0.000 0.713 36 K HN 0.264 nan 8.250 nan 0.000 0.443 37 N N 1.243 119.909 118.700 -0.056 0.000 2.449 37 N HA -0.022 4.729 4.740 0.019 0.000 0.191 37 N C -0.805 174.679 175.510 -0.044 0.000 1.161 37 N CA 0.382 53.404 53.050 -0.047 0.000 0.863 37 N CB 0.348 38.804 38.487 -0.052 0.000 0.980 37 N HN 0.182 nan 8.380 nan 0.000 0.458 38 K N 0.819 121.191 120.400 -0.048 0.000 3.689 38 K HA -0.187 4.144 4.320 0.019 0.000 0.276 38 K C -0.464 176.115 176.600 -0.035 0.000 0.932 38 K CA 0.509 56.774 56.287 -0.036 0.000 0.758 38 K CB -1.226 31.262 32.500 -0.021 0.000 1.500 38 K HN 0.440 nan 8.250 nan 0.000 0.448 39 E N 0.121 120.285 120.200 -0.060 0.000 2.651 39 E HA 0.071 4.433 4.350 0.019 0.000 0.208 39 E C -0.466 176.116 176.600 -0.031 0.000 0.997 39 E CA -0.245 56.126 56.400 -0.049 0.000 1.020 39 E CB 0.893 30.547 29.700 -0.078 0.000 1.052 39 E HN 0.076 nan 8.360 nan 0.000 0.465 40 V N 2.752 122.660 119.914 -0.011 0.000 2.385 40 V HA -0.027 4.104 4.120 0.019 0.000 0.269 40 V C 1.449 177.611 176.094 0.113 0.000 1.043 40 V CA 0.032 62.387 62.300 0.092 0.000 0.906 40 V CB 0.881 32.749 31.823 0.075 0.000 0.995 40 V HN 0.374 nan 8.190 nan 0.000 0.467 41 E N 4.733 125.027 120.200 0.156 0.000 2.130 41 E HA -0.259 4.102 4.350 0.019 0.000 0.196 41 E C 1.581 178.221 176.600 0.066 0.000 0.998 41 E CA 1.543 57.998 56.400 0.091 0.000 0.806 41 E CB -0.085 29.662 29.700 0.078 0.000 0.738 41 E HN 0.657 nan 8.360 nan 0.000 0.459 42 K N 0.702 121.149 120.400 0.078 0.000 2.442 42 K HA 0.052 4.383 4.320 0.019 0.000 0.198 42 K C 0.592 177.218 176.600 0.044 0.000 1.042 42 K CA 0.606 56.926 56.287 0.056 0.000 0.958 42 K CB 0.140 32.679 32.500 0.064 0.000 0.766 42 K HN 0.371 nan 8.250 nan 0.000 0.474 43 G N 1.114 109.940 108.800 0.044 0.000 2.334 43 G HA2 -0.178 3.794 3.960 0.019 0.000 0.315 43 G HA3 -0.178 3.794 3.960 0.019 0.000 0.315 43 G C -1.871 173.043 174.900 0.023 0.000 1.284 43 G CA -0.787 44.330 45.100 0.029 0.000 0.985 43 G HN 0.125 nan 8.290 nan 0.000 0.504 44 D N 0.541 120.949 120.400 0.013 0.000 2.383 44 D HA 0.384 5.035 4.640 0.019 0.000 0.245 44 D C 1.931 178.235 176.300 0.007 0.000 1.263 44 D CA 0.399 54.403 54.000 0.006 0.000 0.936 44 D CB 0.833 41.634 40.800 0.002 0.000 1.053 44 D HN 0.427 nan 8.370 nan 0.000 0.507 45 V N 4.621 124.540 119.914 0.008 0.000 2.222 45 V HA -0.346 3.785 4.120 0.019 0.000 0.252 45 V C 2.359 178.456 176.094 0.004 0.000 1.060 45 V CA 1.710 64.016 62.300 0.010 0.000 1.027 45 V CB -0.591 31.234 31.823 0.003 0.000 0.644 45 V HN 0.577 nan 8.190 nan 0.000 0.448 46 I N 0.019 120.586 120.570 -0.004 0.000 2.163 46 I HA -0.257 3.925 4.170 0.019 0.000 0.243 46 I C 2.563 178.678 176.117 -0.004 0.000 1.085 46 I CA 2.339 63.636 61.300 -0.006 0.000 1.347 46 I CB -0.893 37.102 38.000 -0.008 0.000 1.044 46 I HN 0.304 nan 8.210 nan 0.000 0.408 47 T N -0.164 114.388 114.554 -0.004 0.000 2.777 47 T HA -0.112 4.249 4.350 0.019 0.000 0.266 47 T C 2.067 176.764 174.700 -0.004 0.000 1.040 47 T CA 1.436 63.532 62.100 -0.005 0.000 1.141 47 T CB -0.384 68.481 68.868 -0.004 0.000 0.868 47 T HN 0.102 nan 8.240 nan 0.000 0.444 48 V N 1.801 121.715 119.914 0.001 0.000 2.332 48 V HA -0.187 3.945 4.120 0.019 0.000 0.248 48 V C 2.883 178.978 176.094 0.002 0.000 1.055 48 V CA 1.755 64.057 62.300 0.003 0.000 1.038 48 V CB -1.179 30.650 31.823 0.011 0.000 0.651 48 V HN 0.537 nan 8.190 nan 0.000 0.450 49 A N -0.532 122.291 122.820 0.005 0.000 1.930 49 A HA -0.195 4.137 4.320 0.019 0.000 0.217 49 A C 2.299 179.881 177.584 -0.004 0.000 1.175 49 A CA 1.718 53.758 52.037 0.005 0.000 0.627 49 A CB -0.371 18.634 19.000 0.009 0.000 0.815 49 A HN 0.540 nan 8.150 nan 0.000 0.443 50 K N -0.810 119.585 120.400 -0.009 0.000 2.026 50 K HA -0.095 4.236 4.320 0.019 0.000 0.208 50 K C 2.087 178.672 176.600 -0.026 0.000 1.048 50 K CA 1.785 58.061 56.287 -0.018 0.000 0.929 50 K CB -0.416 32.072 32.500 -0.020 0.000 0.713 50 K HN 0.452 nan 8.250 nan 0.000 0.439 51 T N 1.054 115.595 114.554 -0.022 0.000 2.788 51 T HA -0.146 4.216 4.350 0.019 0.000 0.268 51 T C 1.962 176.648 174.700 -0.024 0.000 1.044 51 T CA 1.389 63.473 62.100 -0.025 0.000 1.139 51 T CB -0.213 68.644 68.868 -0.018 0.000 0.867 51 T HN 0.324 nan 8.240 nan 0.000 0.454 52 A N 1.273 124.083 122.820 -0.016 0.000 1.930 52 A HA 0.190 4.521 4.320 0.019 0.000 0.217 52 A C 2.616 180.190 177.584 -0.018 0.000 1.175 52 A CA 1.658 53.686 52.037 -0.014 0.000 0.627 52 A CB -1.216 17.781 19.000 -0.006 0.000 0.815 52 A HN 0.506 nan 8.150 nan 0.000 0.443 53 G N -0.005 108.784 108.800 -0.019 0.000 2.408 53 G HA2 -0.133 3.838 3.960 0.019 0.000 0.217 53 G HA3 -0.133 3.838 3.960 0.019 0.000 0.217 53 G C 1.492 176.372 174.900 -0.034 0.000 1.150 53 G CA 1.076 46.163 45.100 -0.021 0.000 0.776 53 G HN 0.479 nan 8.290 nan 0.000 0.542 54 I N 0.177 120.720 120.570 -0.046 0.000 2.286 54 I HA -0.066 4.115 4.170 0.019 0.000 0.245 54 I C 2.646 178.732 176.117 -0.053 0.000 1.104 54 I CA 0.520 61.782 61.300 -0.064 0.000 1.397 54 I CB -0.182 37.771 38.000 -0.079 0.000 1.072 54 I HN 0.110 nan 8.210 nan 0.000 0.417 55 L N 0.630 121.829 121.223 -0.041 0.000 2.046 55 L HA -0.194 4.157 4.340 0.019 0.000 0.208 55 L C 2.887 179.739 176.870 -0.030 0.000 1.077 55 L CA 1.350 56.169 54.840 -0.034 0.000 0.747 55 L CB -0.714 41.328 42.059 -0.027 0.000 0.896 55 L HN 0.233 nan 8.230 nan 0.000 0.432 56 A N 0.114 122.918 122.820 -0.027 0.000 1.908 56 A HA -0.249 4.082 4.320 0.019 0.000 0.218 56 A C 2.556 180.126 177.584 -0.023 0.000 1.181 56 A CA 1.904 53.928 52.037 -0.022 0.000 0.627 56 A CB -0.826 18.163 19.000 -0.018 0.000 0.818 56 A HN 0.420 nan 8.150 nan 0.000 0.445 57 A N -0.182 122.621 122.820 -0.028 0.000 1.892 57 A HA -0.242 4.090 4.320 0.019 0.000 0.218 57 A C 2.114 179.681 177.584 -0.029 0.000 1.188 57 A CA 2.049 54.070 52.037 -0.028 0.000 0.631 57 A CB -0.486 18.490 19.000 -0.040 0.000 0.822 57 A HN 0.580 nan 8.150 nan 0.000 0.447 58 K N -0.654 119.725 120.400 -0.034 0.000 2.217 58 K HA -0.025 4.306 4.320 0.019 0.000 0.202 58 K C 1.733 178.317 176.600 -0.027 0.000 1.051 58 K CA 1.085 57.352 56.287 -0.034 0.000 0.952 58 K CB -0.059 32.419 32.500 -0.037 0.000 0.736 58 K HN 0.332 nan 8.250 nan 0.000 0.453 59 K N 0.437 120.822 120.400 -0.024 0.000 2.459 59 K HA 0.015 4.346 4.320 0.019 0.000 0.193 59 K C 1.531 178.122 176.600 -0.016 0.000 1.030 59 K CA 0.533 56.808 56.287 -0.020 0.000 1.026 59 K CB 0.206 32.694 32.500 -0.020 0.000 0.809 59 K HN 0.112 nan 8.250 nan 0.000 0.504 60 T N 1.986 116.532 114.554 -0.014 0.000 2.620 60 T HA -0.156 4.206 4.350 0.019 0.000 0.267 60 T C -1.038 173.659 174.700 -0.004 0.000 1.044 60 T CA 1.639 63.735 62.100 -0.007 0.000 1.161 60 T CB -1.092 67.775 68.868 -0.002 0.000 0.862 60 T HN 0.282 nan 8.240 nan 0.000 0.438 61 P HA -0.124 nan 4.420 nan 0.000 0.220 61 P C 1.219 178.512 177.300 -0.012 0.000 1.148 61 P CA 1.357 64.455 63.100 -0.004 0.000 0.803 61 P CB -0.160 31.538 31.700 -0.003 0.000 0.782 62 E N -0.412 119.780 120.200 -0.014 0.000 2.442 62 E HA 0.022 4.383 4.350 0.019 0.000 0.195 62 E C 1.916 178.506 176.600 -0.016 0.000 1.030 62 E CA 0.168 56.559 56.400 -0.016 0.000 0.869 62 E CB -0.602 29.088 29.700 -0.016 0.000 0.857 62 E HN 0.241 nan 8.360 nan 0.000 0.505 63 L N 0.507 121.722 121.223 -0.014 0.000 2.221 63 L HA 0.175 4.527 4.340 0.019 0.000 0.202 63 L C 0.740 177.603 176.870 -0.012 0.000 1.074 63 L CA 0.031 54.862 54.840 -0.014 0.000 0.795 63 L CB 0.219 42.269 42.059 -0.014 0.000 0.960 63 L HN 0.160 nan 8.230 nan 0.000 0.458 64 I N 0.708 121.274 120.570 -0.008 0.000 2.307 64 I HA 0.202 4.383 4.170 0.019 0.000 0.289 64 I C -1.498 174.613 176.117 -0.010 0.000 1.021 64 I CA -2.410 58.888 61.300 -0.005 0.000 1.224 64 I CB 0.466 38.468 38.000 0.005 0.000 1.376 64 I HN -0.207 nan 8.210 nan 0.000 0.470 65 P HA -0.171 nan 4.420 nan 0.000 0.214 65 P C 1.410 178.690 177.300 -0.034 0.000 1.172 65 P CA 1.681 64.768 63.100 -0.022 0.000 0.925 65 P CB 0.136 31.825 31.700 -0.017 0.000 0.793 66 M N -2.121 117.463 119.600 -0.026 0.000 2.633 66 M HA 0.041 4.533 4.480 0.019 0.000 0.226 66 M C 0.334 176.609 176.300 -0.042 0.000 1.137 66 M CA -0.678 54.598 55.300 -0.041 0.000 1.020 66 M CB -1.828 30.765 32.600 -0.013 0.000 1.675 66 M HN -0.076 nan 8.290 nan 0.000 0.500 67 C N 0.950 120.239 119.300 -0.018 0.000 2.536 67 C HA 0.255 4.726 4.460 0.019 0.000 0.396 67 C C 0.867 175.859 174.990 0.003 0.000 1.279 67 C CA -0.427 58.612 59.018 0.036 0.000 2.148 67 C CB -0.215 27.550 27.740 0.041 0.000 2.584 67 C HN 0.443 nan 8.230 nan 0.000 0.579 68 H N 3.358 122.455 119.070 0.045 0.000 2.511 68 H HA 0.327 4.894 4.556 0.019 0.000 0.346 68 H C -1.923 173.418 175.328 0.020 0.000 1.128 68 H CA -0.758 55.326 56.048 0.060 0.000 1.342 68 H CB 0.358 30.202 29.762 0.137 0.000 1.470 68 H HN 0.498 nan 8.280 nan 0.000 0.546 69 P HA 0.160 nan 4.420 nan 0.000 0.282 69 P C -0.637 176.612 177.300 -0.084 0.000 1.262 69 P CA 0.197 63.304 63.100 0.012 0.000 0.773 69 P CB 0.806 32.509 31.700 0.005 0.000 0.879 70 I N 5.787 126.260 120.570 -0.162 0.000 2.509 70 I HA 0.286 4.467 4.170 0.019 0.000 0.293 70 I C -1.878 174.053 176.117 -0.309 0.000 1.020 70 I CA -2.657 58.408 61.300 -0.393 0.000 1.088 70 I CB 2.627 40.466 38.000 -0.269 0.000 1.267 70 I HN 0.166 nan 8.210 nan 0.000 0.430 71 P HA 0.211 nan 4.420 nan 0.000 0.252 71 P C -0.470 176.757 177.300 -0.122 0.000 1.727 71 P CA -0.153 62.830 63.100 -0.194 0.000 1.134 71 P CB -0.099 31.504 31.700 -0.162 0.000 1.876 72 L N 1.988 123.156 121.223 -0.093 0.000 2.525 72 L HA 0.009 4.360 4.340 0.019 0.000 0.278 72 L C 1.575 178.433 176.870 -0.021 0.000 1.218 72 L CA 0.515 55.325 54.840 -0.051 0.000 0.878 72 L CB 0.172 42.203 42.059 -0.046 0.000 1.127 72 L HN 0.311 nan 8.230 nan 0.000 0.492 73 E N 2.085 122.288 120.200 0.006 0.000 2.413 73 E HA 0.148 4.509 4.350 0.019 0.000 0.203 73 E C -0.716 175.969 176.600 0.142 0.000 0.957 73 E CA 0.103 56.530 56.400 0.044 0.000 0.950 73 E CB 0.827 30.530 29.700 0.005 0.000 0.957 73 E HN 0.434 nan 8.360 nan 0.000 0.497 74 F N 0.471 120.391 119.950 -0.051 0.000 2.622 74 F HA 0.346 4.880 4.527 0.012 0.000 0.318 74 F C -1.897 173.884 175.800 -0.031 0.000 1.135 74 F CA -0.868 57.110 58.000 -0.037 0.000 1.015 74 F CB 1.416 40.393 39.000 -0.039 0.000 1.275 74 F HN -0.393 nan 8.300 nan 0.000 0.457 75 V N 4.630 124.113 119.914 -0.718 0.000 2.569 75 V HA 0.472 4.603 4.120 0.019 0.000 0.301 75 V C -1.594 174.071 176.094 -0.716 0.000 1.044 75 V CA -0.522 61.472 62.300 -0.509 0.000 0.874 75 V CB 1.840 33.515 31.823 -0.247 0.000 1.002 75 V HN 0.709 nan 8.190 nan 0.000 0.424 76 D N 2.923 123.039 120.400 -0.474 0.000 2.879 76 D HA 0.678 5.329 4.640 0.019 0.000 0.236 76 D C -1.395 174.848 176.300 -0.094 0.000 1.171 76 D CA -0.202 53.623 54.000 -0.292 0.000 0.868 76 D CB 2.491 43.203 40.800 -0.147 0.000 1.598 76 D HN 0.283 nan 8.370 nan 0.000 0.497 77 V N 3.502 123.375 119.914 -0.068 0.000 2.443 77 V HA 0.430 4.562 4.120 0.019 0.000 0.293 77 V C -0.253 175.836 176.094 -0.008 0.000 1.021 77 V CA -0.721 61.563 62.300 -0.027 0.000 0.848 77 V CB 1.607 33.411 31.823 -0.032 0.000 0.998 77 V HN 0.479 nan 8.190 nan 0.000 0.424 78 E N 4.580 124.787 120.200 0.012 0.000 2.183 78 E HA 0.689 5.051 4.350 0.019 0.000 0.271 78 E C -1.190 175.421 176.600 0.018 0.000 0.919 78 E CA -0.589 55.822 56.400 0.018 0.000 0.781 78 E CB 2.619 32.338 29.700 0.032 0.000 1.140 78 E HN 0.571 nan 8.360 nan 0.000 0.402 79 I N 2.691 123.269 120.570 0.013 0.000 2.466 79 I HA 0.356 4.538 4.170 0.019 0.000 0.289 79 I C -0.365 175.760 176.117 0.012 0.000 1.026 79 I CA -0.936 60.370 61.300 0.011 0.000 1.078 79 I CB 1.483 39.483 38.000 -0.000 0.000 1.249 79 I HN 0.114 nan 8.210 nan 0.000 0.429 80 K N 7.071 127.483 120.400 0.020 0.000 2.270 80 K HA 0.582 4.913 4.320 0.019 0.000 0.255 80 K C -0.989 175.622 176.600 0.018 0.000 0.936 80 K CA -0.672 55.629 56.287 0.023 0.000 0.809 80 K CB 1.845 34.367 32.500 0.037 0.000 1.131 80 K HN 0.572 nan 8.250 nan 0.000 0.427 81 I N 3.486 124.062 120.570 0.009 0.000 2.371 81 I HA 0.163 4.344 4.170 0.019 0.000 0.290 81 I C 0.676 176.806 176.117 0.022 0.000 1.028 81 I CA -0.128 61.172 61.300 0.001 0.000 1.345 81 I CB 1.010 39.002 38.000 -0.013 0.000 1.407 81 I HN 0.457 nan 8.210 nan 0.000 0.501 82 E N 3.912 124.135 120.200 0.039 0.000 2.303 82 E HA 0.160 4.521 4.350 0.019 0.000 0.254 82 E C 0.488 177.119 176.600 0.051 0.000 0.979 82 E CA -0.583 55.859 56.400 0.070 0.000 0.843 82 E CB 1.297 31.090 29.700 0.155 0.000 1.245 82 E HN 0.668 nan 8.360 nan 0.000 0.413 83 E N 0.347 120.581 120.200 0.057 0.000 2.216 83 E HA -0.127 4.235 4.350 0.019 0.000 0.192 83 E C 0.740 177.371 176.600 0.052 0.000 0.988 83 E CA 0.980 57.404 56.400 0.039 0.000 0.834 83 E CB 0.175 29.894 29.700 0.032 0.000 0.772 83 E HN 0.314 nan 8.360 nan 0.000 0.479 84 E N 0.710 120.974 120.200 0.107 0.000 2.498 84 E HA 0.241 4.602 4.350 0.019 0.000 0.203 84 E C 0.594 177.269 176.600 0.124 0.000 1.013 84 E CA 0.511 56.994 56.400 0.139 0.000 0.927 84 E CB 1.577 31.392 29.700 0.191 0.000 1.012 84 E HN 0.347 nan 8.360 nan 0.000 0.482 85 G N 0.461 109.283 108.800 0.035 0.000 2.360 85 G HA2 0.302 4.273 3.960 0.019 0.000 0.276 85 G HA3 0.302 4.273 3.960 0.019 0.000 0.276 85 G C -2.040 172.715 174.900 -0.242 0.000 1.256 85 G CA -0.892 44.066 45.100 -0.237 0.000 0.890 85 G HN -0.028 nan 8.290 nan 0.000 0.486 86 L N 0.409 121.382 121.223 -0.417 0.000 2.365 86 L HA 0.769 5.120 4.340 0.019 0.000 0.273 86 L C 0.317 177.068 176.870 -0.199 0.000 1.000 86 L CA -0.618 54.095 54.840 -0.213 0.000 0.819 86 L CB 2.000 43.972 42.059 -0.146 0.000 1.284 86 L HN 0.655 nan 8.230 nan 0.000 0.418 87 R N 2.060 122.566 120.500 0.010 0.000 2.387 87 R HA 0.757 5.109 4.340 0.019 0.000 0.314 87 R C -1.589 174.747 176.300 0.060 0.000 0.958 87 R CA -0.537 55.633 56.100 0.116 0.000 0.846 87 R CB 1.416 31.836 30.300 0.200 0.000 1.147 87 R HN 0.452 nan 8.270 nan 0.000 0.447 88 V N 6.785 126.734 119.914 0.058 0.000 2.435 88 V HA 0.448 4.580 4.120 0.019 0.000 0.290 88 V C -0.051 176.072 176.094 0.049 0.000 1.030 88 V CA -0.596 61.729 62.300 0.040 0.000 0.881 88 V CB 1.684 33.524 31.823 0.029 0.000 0.983 88 V HN 0.685 nan 8.190 nan 0.000 0.445 89 I N 3.651 124.246 120.570 0.041 0.000 2.439 89 I HA 0.429 4.610 4.170 0.019 0.000 0.285 89 I C -0.146 175.994 176.117 0.038 0.000 1.021 89 I CA -0.016 61.310 61.300 0.044 0.000 1.091 89 I CB 1.942 39.970 38.000 0.047 0.000 1.242 89 I HN 0.506 nan 8.210 nan 0.000 0.439 90 S N 3.504 119.227 115.700 0.037 0.000 2.472 90 S HA 0.636 5.117 4.470 0.019 0.000 0.303 90 S C -0.296 174.336 174.600 0.053 0.000 1.099 90 S CA -0.574 57.645 58.200 0.031 0.000 1.077 90 S CB 1.923 65.133 63.200 0.016 0.000 1.031 90 S HN 0.535 nan 8.310 nan 0.000 0.487 91 T N 2.452 117.051 114.554 0.075 0.000 2.841 91 T HA 0.595 4.956 4.350 0.019 0.000 0.285 91 T C -0.781 174.017 174.700 0.163 0.000 0.991 91 T CA -0.450 61.736 62.100 0.143 0.000 0.966 91 T CB 1.183 70.200 68.868 0.247 0.000 0.962 91 T HN 0.340 nan 8.240 nan 0.000 0.438 92 V N 4.104 124.104 119.914 0.143 0.000 2.823 92 V HA 0.788 4.919 4.120 0.019 0.000 0.312 92 V C -0.598 175.577 176.094 0.134 0.000 1.072 92 V CA -0.975 61.402 62.300 0.128 0.000 0.937 92 V CB 2.200 34.053 31.823 0.049 0.000 1.013 92 V HN 0.944 nan 8.190 nan 0.000 0.430 93 K N 2.820 123.302 120.400 0.137 0.000 2.562 93 K HA 0.955 5.286 4.320 0.019 0.000 0.267 93 K C -1.262 175.325 176.600 -0.021 0.000 0.938 93 K CA -0.658 55.653 56.287 0.040 0.000 0.840 93 K CB 2.653 35.153 32.500 -0.001 0.000 1.390 93 K HN 1.093 nan 8.250 nan 0.000 0.428 94 A N 1.252 124.007 122.820 -0.108 0.000 2.566 94 A HA 0.470 4.801 4.320 0.019 0.000 0.290 94 A C -1.892 175.576 177.584 -0.195 0.000 1.071 94 A CA -0.898 51.052 52.037 -0.146 0.000 0.658 94 A CB 1.188 20.164 19.000 -0.041 0.000 1.285 94 A HN 0.766 nan 8.150 nan 0.000 0.427 95 H N 0.322 119.450 119.070 0.097 0.000 2.691 95 H HA 0.557 5.120 4.556 0.010 0.000 0.281 95 H C -1.450 174.002 175.328 0.208 0.000 1.121 95 H CA 0.356 56.469 56.048 0.108 0.000 1.254 95 H CB 0.596 30.403 29.762 0.075 0.000 1.390 95 H HN 0.622 nan 8.280 nan 0.000 0.491 96 Y N 1.129 121.480 120.300 0.085 0.000 2.715 96 Y HA 0.166 4.726 4.550 0.017 0.000 0.331 96 Y C 0.304 176.210 175.900 0.010 0.000 1.197 96 Y CA -0.999 57.123 58.100 0.037 0.000 1.079 96 Y CB 1.782 40.248 38.460 0.010 0.000 1.298 96 Y HN 0.281 nan 8.280 nan 0.000 0.477 97 K N 0.661 120.744 120.400 -0.528 0.000 2.577 97 K HA 0.237 4.568 4.320 0.019 0.000 0.210 97 K C -0.561 175.903 176.600 -0.228 0.000 1.048 97 K CA 0.154 56.229 56.287 -0.354 0.000 1.188 97 K CB 0.613 32.849 32.500 -0.440 0.000 0.910 97 K HN 0.362 nan 8.250 nan 0.000 0.483 98 T N -0.142 114.375 114.554 -0.063 0.000 3.578 98 T HA 0.302 4.663 4.350 0.019 0.000 0.343 98 T C 0.030 174.778 174.700 0.079 0.000 1.126 98 T CA -0.439 61.656 62.100 -0.008 0.000 1.092 98 T CB 1.025 69.845 68.868 -0.081 0.000 1.160 98 T HN 0.391 nan 8.240 nan 0.000 0.469 99 G N 1.576 110.405 108.800 0.048 0.000 3.014 99 G HA2 0.285 4.256 3.960 0.019 0.000 0.239 99 G HA3 0.285 4.256 3.960 0.019 0.000 0.239 99 G C 0.964 175.901 174.900 0.061 0.000 1.249 99 G CA 0.362 45.493 45.100 0.053 0.000 0.867 99 G HN 1.578 nan 8.290 nan 0.000 0.607 100 V N -2.301 117.642 119.914 0.048 0.000 2.988 100 V HA 0.331 4.462 4.120 0.019 0.000 0.356 100 V C 1.124 177.239 176.094 0.035 0.000 1.380 100 V CA 0.198 62.523 62.300 0.041 0.000 1.184 100 V CB 0.167 32.010 31.823 0.033 0.000 1.204 100 V HN 0.562 nan 8.190 nan 0.000 0.530 101 E N 0.598 120.820 120.200 0.036 0.000 2.110 101 E HA -0.094 4.267 4.350 0.019 0.000 0.193 101 E C 1.943 178.561 176.600 0.029 0.000 0.988 101 E CA 1.575 57.994 56.400 0.032 0.000 0.804 101 E CB -0.367 29.351 29.700 0.030 0.000 0.745 101 E HN 0.422 nan 8.360 nan 0.000 0.458 102 M N 0.606 120.225 119.600 0.032 0.000 2.149 102 M HA -0.126 4.365 4.480 0.019 0.000 0.261 102 M C 1.784 178.096 176.300 0.020 0.000 1.064 102 M CA 1.496 56.813 55.300 0.028 0.000 1.102 102 M CB -0.802 31.819 32.600 0.034 0.000 1.369 102 M HN 0.029 nan 8.290 nan 0.000 0.408 103 E N 0.551 120.763 120.200 0.019 0.000 2.028 103 E HA -0.043 4.318 4.350 0.019 0.000 0.191 103 E C 2.186 178.791 176.600 0.008 0.000 0.988 103 E CA 1.695 58.100 56.400 0.008 0.000 0.799 103 E CB -0.565 29.137 29.700 0.004 0.000 0.755 103 E HN 0.485 nan 8.360 nan 0.000 0.447 104 A N 0.651 123.481 122.820 0.017 0.000 1.908 104 A HA -0.198 4.133 4.320 0.019 0.000 0.218 104 A C 2.252 179.847 177.584 0.019 0.000 1.181 104 A CA 1.447 53.496 52.037 0.020 0.000 0.627 104 A CB -0.842 18.176 19.000 0.031 0.000 0.818 104 A HN 0.219 nan 8.150 nan 0.000 0.445 105 L N -0.973 120.262 121.223 0.020 0.000 2.083 105 L HA -0.147 4.204 4.340 0.019 0.000 0.209 105 L C 2.745 179.624 176.870 0.015 0.000 1.083 105 L CA 1.709 56.562 54.840 0.021 0.000 0.752 105 L CB -0.644 41.428 42.059 0.022 0.000 0.899 105 L HN 0.356 nan 8.230 nan 0.000 0.433 106 T N -0.457 114.103 114.554 0.010 0.000 2.857 106 T HA -0.064 4.297 4.350 0.019 0.000 0.266 106 T C 2.019 176.719 174.700 -0.000 0.000 1.048 106 T CA 1.060 63.161 62.100 0.003 0.000 1.139 106 T CB -0.115 68.752 68.868 -0.001 0.000 0.874 106 T HN 0.416 nan 8.240 nan 0.000 0.455 107 A N 1.523 124.342 122.820 -0.002 0.000 1.865 107 A HA -0.151 4.180 4.320 0.019 0.000 0.217 107 A C 2.547 180.132 177.584 0.001 0.000 1.191 107 A CA 2.223 54.255 52.037 -0.007 0.000 0.623 107 A CB -1.355 17.637 19.000 -0.014 0.000 0.826 107 A HN 0.457 nan 8.150 nan 0.000 0.444 108 T N 0.167 114.727 114.554 0.010 0.000 2.708 108 T HA -0.127 4.235 4.350 0.019 0.000 0.266 108 T C 2.282 176.996 174.700 0.022 0.000 1.037 108 T CA 1.748 63.859 62.100 0.020 0.000 1.146 108 T CB -0.411 68.474 68.868 0.029 0.000 0.865 108 T HN 0.495 nan 8.240 nan 0.000 0.435 109 S N 0.920 116.632 115.700 0.020 0.000 2.359 109 S HA -0.111 4.371 4.470 0.019 0.000 0.224 109 S C 2.323 176.931 174.600 0.012 0.000 1.035 109 S CA 1.104 59.315 58.200 0.019 0.000 1.018 109 S CB -0.597 62.609 63.200 0.009 0.000 0.876 109 S HN 0.285 nan 8.310 nan 0.000 0.448 110 V N 1.866 121.782 119.914 0.003 0.000 2.427 110 V HA -0.145 3.986 4.120 0.019 0.000 0.248 110 V C 2.602 178.701 176.094 0.007 0.000 1.051 110 V CA 1.521 63.820 62.300 -0.003 0.000 1.048 110 V CB -1.207 30.610 31.823 -0.010 0.000 0.666 110 V HN 0.540 nan 8.190 nan 0.000 0.456 111 A N -0.199 122.627 122.820 0.010 0.000 1.933 111 A HA -0.136 4.195 4.320 0.019 0.000 0.218 111 A C 2.214 179.815 177.584 0.029 0.000 1.175 111 A CA 1.648 53.694 52.037 0.014 0.000 0.628 111 A CB -0.466 18.539 19.000 0.008 0.000 0.814 111 A HN 0.505 nan 8.150 nan 0.000 0.444 112 L N -0.770 120.476 121.223 0.038 0.000 2.056 112 L HA -0.146 4.206 4.340 0.019 0.000 0.207 112 L C 2.545 179.483 176.870 0.114 0.000 1.078 112 L CA 0.923 55.802 54.840 0.065 0.000 0.749 112 L CB -0.499 41.603 42.059 0.072 0.000 0.901 112 L HN 0.368 nan 8.230 nan 0.000 0.433 113 L N -0.825 120.443 121.223 0.075 0.000 2.046 113 L HA -0.207 4.145 4.340 0.019 0.000 0.208 113 L C 2.612 179.528 176.870 0.078 0.000 1.077 113 L CA 1.519 56.390 54.840 0.052 0.000 0.747 113 L CB -0.858 41.182 42.059 -0.031 0.000 0.896 113 L HN 0.265 nan 8.230 nan 0.000 0.432 114 T N 0.107 114.694 114.554 0.054 0.000 2.788 114 T HA -0.137 4.224 4.350 0.019 0.000 0.268 114 T C 1.906 176.657 174.700 0.084 0.000 1.044 114 T CA 1.253 63.384 62.100 0.052 0.000 1.139 114 T CB -0.190 68.694 68.868 0.028 0.000 0.867 114 T HN 0.191 nan 8.240 nan 0.000 0.454 115 I N -0.169 120.453 120.570 0.088 0.000 2.179 115 I HA -0.181 4.001 4.170 0.019 0.000 0.242 115 I C 2.485 178.687 176.117 0.143 0.000 1.088 115 I CA 1.190 62.538 61.300 0.079 0.000 1.357 115 I CB -0.300 37.721 38.000 0.034 0.000 1.051 115 I HN 0.385 nan 8.210 nan 0.000 0.409 116 W N 2.321 123.603 121.300 -0.030 0.000 2.335 116 W HA -0.282 4.389 4.660 0.018 0.000 0.311 116 W C 2.226 178.741 176.519 -0.008 0.000 1.213 116 W CA 2.336 59.660 57.345 -0.034 0.000 1.274 116 W CB -0.683 28.725 29.460 -0.086 0.000 1.148 116 W HN 0.285 nan 8.180 nan 0.000 0.498 117 D N -0.515 120.060 120.400 0.292 0.000 2.144 117 D HA -0.227 4.425 4.640 0.019 0.000 0.199 117 D C 2.214 178.609 176.300 0.160 0.000 0.984 117 D CA 1.840 55.945 54.000 0.176 0.000 0.834 117 D CB -0.312 40.533 40.800 0.074 0.000 0.955 117 D HN -0.119 nan 8.370 nan 0.000 0.465 118 M N 0.109 119.793 119.600 0.140 0.000 2.374 118 M HA -0.003 4.488 4.480 0.019 0.000 0.264 118 M C 1.508 177.905 176.300 0.161 0.000 1.067 118 M CA 0.731 56.103 55.300 0.119 0.000 1.103 118 M CB -0.220 32.433 32.600 0.088 0.000 1.402 118 M HN 0.177 nan 8.290 nan 0.000 0.444 119 V N -4.524 115.502 119.914 0.186 0.000 3.070 119 V HA 0.233 4.365 4.120 0.019 0.000 0.345 119 V C 1.470 177.704 176.094 0.233 0.000 1.403 119 V CA -0.356 62.097 62.300 0.254 0.000 1.155 119 V CB -0.415 31.513 31.823 0.174 0.000 1.140 119 V HN 0.135 nan 8.190 nan 0.000 0.505 120 K N 2.406 122.949 120.400 0.238 0.000 2.020 120 K HA -0.209 4.123 4.320 0.019 0.000 0.212 120 K C 2.170 178.848 176.600 0.129 0.000 1.050 120 K CA 2.655 59.137 56.287 0.325 0.000 0.929 120 K CB -0.208 32.484 32.500 0.319 0.000 0.714 120 K HN 0.792 nan 8.250 nan 0.000 0.443 121 K N -0.358 120.002 120.400 -0.066 0.000 2.211 121 K HA -0.191 4.140 4.320 0.019 0.000 0.204 121 K C 1.474 177.887 176.600 -0.312 0.000 1.047 121 K CA 1.668 57.804 56.287 -0.252 0.000 0.935 121 K CB -0.264 31.987 32.500 -0.415 0.000 0.728 121 K HN 0.179 nan 8.250 nan 0.000 0.452 122 Y N 1.371 121.664 120.300 -0.012 0.000 2.475 122 Y HA 0.100 4.661 4.550 0.019 0.000 0.289 122 Y C 2.042 177.891 175.900 -0.085 0.000 1.121 122 Y CA 0.462 58.532 58.100 -0.050 0.000 1.257 122 Y CB 0.220 38.653 38.460 -0.046 0.000 1.026 122 Y HN 0.101 nan 8.280 nan 0.000 0.555 123 E N 0.488 120.727 120.200 0.066 0.000 2.276 123 E HA 0.019 4.380 4.350 0.019 0.000 0.193 123 E C 0.282 176.795 176.600 -0.144 0.000 0.983 123 E CA 0.281 56.678 56.400 -0.005 0.000 0.861 123 E CB 0.107 29.865 29.700 0.098 0.000 0.817 123 E HN 0.356 nan 8.360 nan 0.000 0.485 124 K N 2.546 122.782 120.400 -0.272 0.000 2.326 124 K HA 0.008 4.339 4.320 0.019 0.000 0.275 124 K C 0.154 176.610 176.600 -0.240 0.000 1.018 124 K CA -0.116 55.892 56.287 -0.466 0.000 0.962 124 K CB 0.551 32.779 32.500 -0.453 0.000 0.953 124 K HN 0.035 nan 8.250 nan 0.000 0.475 125 D N 1.018 121.301 120.400 -0.196 0.000 2.511 125 D HA -0.062 4.590 4.640 0.019 0.000 0.276 125 D C 0.946 177.195 176.300 -0.085 0.000 1.220 125 D CA -0.402 53.538 54.000 -0.101 0.000 1.077 125 D CB 0.298 41.079 40.800 -0.032 0.000 1.126 125 D HN 0.525 nan 8.370 nan 0.000 0.583 126 E N -0.272 119.899 120.200 -0.049 0.000 2.396 126 E HA -0.209 4.152 4.350 0.019 0.000 0.200 126 E C 0.123 176.702 176.600 -0.034 0.000 1.023 126 E CA 0.784 57.161 56.400 -0.039 0.000 0.857 126 E CB -0.540 29.146 29.700 -0.022 0.000 0.775 126 E HN 0.362 nan 8.360 nan 0.000 0.525 127 N N 0.628 119.308 118.700 -0.034 0.000 2.230 127 N HA 0.101 4.852 4.740 0.019 0.000 0.202 127 N C 0.600 176.087 175.510 -0.038 0.000 1.119 127 N CA 0.772 53.808 53.050 -0.023 0.000 0.851 127 N CB 0.929 39.413 38.487 -0.005 0.000 0.990 127 N HN 0.376 nan 8.380 nan 0.000 0.497 128 G N 1.386 110.140 108.800 -0.078 0.000 2.272 128 G HA2 -0.268 3.704 3.960 0.019 0.000 0.280 128 G HA3 -0.268 3.704 3.960 0.019 0.000 0.280 128 G C -0.209 174.608 174.900 -0.138 0.000 1.067 128 G CA 0.227 45.260 45.100 -0.112 0.000 0.902 128 G HN 0.374 nan 8.290 nan 0.000 0.500 129 Q N -1.762 117.930 119.800 -0.182 0.000 2.528 129 Q HA 0.625 4.976 4.340 0.019 0.000 0.289 129 Q C -1.193 174.666 176.000 -0.234 0.000 1.091 129 Q CA -1.042 54.699 55.803 -0.103 0.000 0.797 129 Q CB 1.598 30.359 28.738 0.038 0.000 1.466 129 Q HN 0.303 nan 8.270 nan 0.000 0.436 130 Y N 0.260 120.655 120.300 0.158 0.000 2.712 130 Y HA 0.266 4.828 4.550 0.019 0.000 0.328 130 Y C -1.834 174.174 175.900 0.179 0.000 0.995 130 Y CA -1.822 56.386 58.100 0.180 0.000 1.283 130 Y CB 0.777 39.399 38.460 0.270 0.000 1.092 130 Y HN 0.528 nan 8.280 nan 0.000 0.519 131 P HA -0.073 nan 4.420 nan 0.000 0.219 131 P C 0.560 177.960 177.300 0.167 0.000 1.154 131 P CA 1.349 64.585 63.100 0.226 0.000 0.826 131 P CB 0.283 32.126 31.700 0.239 0.000 0.795 132 Y N -1.143 119.184 120.300 0.046 0.000 2.522 132 Y HA 0.165 4.726 4.550 0.019 0.000 0.277 132 Y C 1.062 176.939 175.900 -0.038 0.000 1.104 132 Y CA -0.056 58.049 58.100 0.009 0.000 1.260 132 Y CB -1.615 36.839 38.460 -0.010 0.000 1.151 132 Y HN -0.271 nan 8.280 nan 0.000 0.539 133 T N 2.801 117.411 114.554 0.094 0.000 2.902 133 T HA 0.217 4.578 4.350 0.019 0.000 0.301 133 T C -0.101 174.460 174.700 -0.232 0.000 1.012 133 T CA -0.019 61.917 62.100 -0.274 0.000 1.151 133 T CB 0.552 69.019 68.868 -0.669 0.000 0.946 133 T HN 0.303 nan 8.240 nan 0.000 0.542 134 E N 2.671 122.718 120.200 -0.254 0.000 2.451 134 E HA 0.257 4.619 4.350 0.019 0.000 0.295 134 E C -1.449 175.196 176.600 0.075 0.000 0.966 134 E CA -0.621 55.798 56.400 0.032 0.000 0.808 134 E CB 1.253 31.008 29.700 0.091 0.000 1.242 134 E HN 0.550 nan 8.360 nan 0.000 0.412 135 I N 5.509 126.223 120.570 0.241 0.000 2.301 135 I HA 0.220 4.401 4.170 0.019 0.000 0.292 135 I C -0.126 176.091 176.117 0.168 0.000 1.046 135 I CA -0.201 61.217 61.300 0.197 0.000 1.282 135 I CB 0.452 38.599 38.000 0.244 0.000 1.409 135 I HN 0.358 nan 8.210 nan 0.000 0.484 136 K N 3.835 124.347 120.400 0.187 0.000 2.259 136 K HA 0.533 4.864 4.320 0.019 0.000 0.249 136 K C -0.055 176.636 176.600 0.151 0.000 0.942 136 K CA -0.666 55.720 56.287 0.164 0.000 0.816 136 K CB 1.721 34.319 32.500 0.164 0.000 1.155 136 K HN 0.581 nan 8.250 nan 0.000 0.428 137 S N 1.024 116.781 115.700 0.095 0.000 3.341 137 S HA -0.174 4.307 4.470 0.019 0.000 0.414 137 S C -0.193 174.452 174.600 0.075 0.000 0.869 137 S CA 0.086 58.327 58.200 0.069 0.000 1.349 137 S CB -1.959 61.267 63.200 0.042 0.000 0.938 137 S HN 0.616 nan 8.310 nan 0.000 0.615 138 I N 4.039 124.648 120.570 0.066 0.000 2.315 138 I HA 0.609 4.790 4.170 0.019 0.000 0.291 138 I C 0.689 176.832 176.117 0.044 0.000 1.006 138 I CA -0.512 60.824 61.300 0.059 0.000 1.265 138 I CB 0.698 38.729 38.000 0.053 0.000 1.387 138 I HN 0.760 nan 8.210 nan 0.000 0.475 139 R N 5.668 126.192 120.500 0.041 0.000 2.752 139 R HA 0.484 4.835 4.340 0.019 0.000 0.271 139 R C -2.052 174.266 176.300 0.030 0.000 1.026 139 R CA -0.694 55.425 56.100 0.032 0.000 0.901 139 R CB 0.902 31.218 30.300 0.027 0.000 1.243 139 R HN 0.216 nan 8.270 nan 0.000 0.463 140 V N 3.382 123.311 119.914 0.026 0.000 2.408 140 V HA 0.153 4.285 4.120 0.019 0.000 0.267 140 V C 1.750 177.858 176.094 0.023 0.000 1.047 140 V CA -0.599 61.717 62.300 0.026 0.000 0.937 140 V CB 0.791 32.628 31.823 0.024 0.000 0.999 140 V HN 0.590 nan 8.190 nan 0.000 0.472 141 I N 3.772 124.358 120.570 0.025 0.000 2.163 141 I HA -0.021 4.160 4.170 0.019 0.000 0.240 141 I C 0.852 176.980 176.117 0.019 0.000 1.081 141 I CA 1.321 62.634 61.300 0.022 0.000 1.353 141 I CB -0.682 37.333 38.000 0.025 0.000 1.054 141 I HN 0.699 nan 8.210 nan 0.000 0.407 142 N N -0.986 117.726 118.700 0.020 0.000 2.504 142 N HA 0.260 5.012 4.740 0.019 0.000 0.268 142 N C -0.609 174.913 175.510 0.020 0.000 1.184 142 N CA -0.590 52.471 53.050 0.018 0.000 0.875 142 N CB 2.530 41.025 38.487 0.015 0.000 1.630 142 N HN -0.084 nan 8.380 nan 0.000 0.486 143 K N 0.000 120.411 120.400 0.018 0.000 2.780 143 K HA 0.000 4.331 4.320 0.019 0.000 0.191 143 K CA 0.000 56.299 56.287 0.019 0.000 0.838 143 K CB 0.000 32.511 32.500 0.019 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543