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 2h4u_1_C DATA FIRST_RESID 19 DATA SEQUENCE RNFERVLGKI TLVSAAPGKV ICEMKVEEEH TNAIGTLHGG LTATLVDNIS DATA SEQUENCE TMALLCTERG APGVSVDMNI TYMSPAKLGE DIVITAHVLK QGKTLAFTSV DATA SEQUENCE DLTNKATGKL IAQGRHTKHL G 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.314 176.300 0.023 0.000 0.893 19 R CA 0.000 56.105 56.100 0.009 0.000 0.921 19 R CB 0.000 30.307 30.300 0.012 0.000 0.687 20 N N 0.499 119.219 118.700 0.034 0.000 2.431 20 N HA 0.065 4.805 4.740 0.000 0.000 0.289 20 N C 0.706 176.274 175.510 0.096 0.000 1.277 20 N CA -0.299 52.795 53.050 0.072 0.000 0.972 20 N CB -0.259 38.273 38.487 0.074 0.000 1.143 20 N HN 0.055 nan 8.380 nan 0.000 0.578 21 F N 0.092 120.042 119.950 -0.000 0.000 2.202 21 F HA -0.106 4.421 4.527 0.000 0.000 0.301 21 F C 1.787 177.589 175.800 0.003 0.000 1.082 21 F CA 1.353 59.352 58.000 -0.001 0.000 1.313 21 F CB 0.039 39.038 39.000 -0.002 0.000 1.024 21 F HN 0.444 nan 8.300 nan 0.000 0.495 22 E N 0.801 121.017 120.200 0.025 0.000 2.455 22 E HA -0.242 4.108 4.350 0.000 0.000 0.202 22 E C 2.006 178.543 176.600 -0.104 0.000 1.045 22 E CA 0.978 57.352 56.400 -0.043 0.000 0.872 22 E CB -0.580 29.131 29.700 0.020 0.000 0.792 22 E HN 0.663 nan 8.360 nan 0.000 0.542 23 R N 1.023 121.449 120.500 -0.124 0.000 2.189 23 R HA -0.040 4.300 4.340 0.000 0.000 0.218 23 R C 2.140 178.357 176.300 -0.139 0.000 1.074 23 R CA 1.203 57.242 56.100 -0.102 0.000 0.991 23 R CB -0.720 29.534 30.300 -0.076 0.000 0.883 23 R HN 0.169 nan 8.270 nan 0.000 0.457 24 V N -0.937 118.821 119.914 -0.259 0.000 3.217 24 V HA 0.063 4.183 4.120 0.000 0.000 0.264 24 V C 1.532 177.552 176.094 -0.123 0.000 1.135 24 V CA 0.890 63.040 62.300 -0.249 0.000 1.142 24 V CB -0.290 31.233 31.823 -0.500 0.000 0.754 24 V HN 0.229 nan 8.190 nan 0.000 0.484 25 L N 1.043 122.196 121.223 -0.117 0.000 2.592 25 L HA 0.404 4.744 4.340 0.000 0.000 0.227 25 L C 2.600 179.457 176.870 -0.022 0.000 1.127 25 L CA 0.745 55.551 54.840 -0.057 0.000 0.884 25 L CB -0.691 41.335 42.059 -0.055 0.000 1.065 25 L HN 0.395 nan 8.230 nan 0.000 0.457 26 G N 0.668 109.455 108.800 -0.020 0.000 2.562 26 G HA2 -0.273 3.687 3.960 0.000 0.000 0.223 26 G HA3 -0.273 3.687 3.960 0.000 0.000 0.223 26 G C 1.525 176.431 174.900 0.010 0.000 1.102 26 G CA 0.737 45.832 45.100 -0.009 0.000 0.742 26 G HN 0.361 nan 8.290 nan 0.000 0.587 27 K N 0.172 120.596 120.400 0.040 0.000 2.387 27 K HA 0.238 4.558 4.320 0.000 0.000 0.198 27 K C 0.765 177.377 176.600 0.020 0.000 1.022 27 K CA -0.324 55.993 56.287 0.051 0.000 1.128 27 K CB 0.287 32.861 32.500 0.124 0.000 0.853 27 K HN 0.593 nan 8.250 nan 0.000 0.523 28 I N -0.493 120.074 120.570 -0.006 0.000 2.519 28 I HA 0.170 4.340 4.170 0.000 0.000 0.287 28 I C 0.080 176.188 176.117 -0.015 0.000 1.047 28 I CA -0.424 60.860 61.300 -0.026 0.000 1.381 28 I CB 1.259 39.236 38.000 -0.038 0.000 1.417 28 I HN -0.165 nan 8.210 nan 0.000 0.540 29 T N 5.365 119.909 114.554 -0.016 0.000 2.779 29 T HA 0.465 4.815 4.350 0.000 0.000 0.280 29 T C -0.543 174.149 174.700 -0.014 0.000 0.987 29 T CA -0.812 61.281 62.100 -0.012 0.000 0.966 29 T CB 1.455 70.319 68.868 -0.007 0.000 0.933 29 T HN 0.666 nan 8.240 nan 0.000 0.442 30 L N 6.564 127.779 121.223 -0.013 0.000 2.342 30 L HA 0.386 4.726 4.340 0.000 0.000 0.285 30 L C 1.206 178.068 176.870 -0.014 0.000 1.095 30 L CA 0.066 54.897 54.840 -0.015 0.000 0.843 30 L CB 0.400 42.451 42.059 -0.013 0.000 1.201 30 L HN 0.734 nan 8.230 nan 0.000 0.445 31 V N 1.794 121.698 119.914 -0.016 0.000 2.725 31 V HA 0.309 4.429 4.120 0.000 0.000 0.247 31 V C 0.701 176.786 176.094 -0.015 0.000 1.058 31 V CA 0.970 63.261 62.300 -0.013 0.000 1.080 31 V CB -0.303 31.513 31.823 -0.012 0.000 0.713 31 V HN 0.903 nan 8.190 nan 0.000 0.465 32 S N -0.404 115.284 115.700 -0.020 0.000 2.543 32 S HA 0.831 5.301 4.470 0.000 0.000 0.273 32 S C -0.909 173.673 174.600 -0.031 0.000 1.152 32 S CA 0.078 58.264 58.200 -0.023 0.000 0.910 32 S CB 1.488 64.674 63.200 -0.024 0.000 1.105 32 S HN 1.767 nan 8.310 nan 0.000 0.465 33 A N 1.834 124.637 122.820 -0.028 0.000 2.455 33 A HA 1.032 5.353 4.320 0.000 0.000 0.300 33 A C -0.308 177.259 177.584 -0.028 0.000 1.040 33 A CA -0.319 51.698 52.037 -0.032 0.000 0.697 33 A CB 1.260 20.246 19.000 -0.024 0.000 1.265 33 A HN 2.181 nan 8.150 nan 0.000 0.407 34 A N 2.095 124.894 122.820 -0.034 0.000 2.609 34 A HA 0.931 5.251 4.320 0.000 0.000 0.291 34 A C -3.219 174.351 177.584 -0.023 0.000 1.096 34 A CA -1.633 50.390 52.037 -0.024 0.000 0.684 34 A CB 0.975 19.961 19.000 -0.025 0.000 1.282 34 A HN 0.504 nan 8.150 nan 0.000 0.412 35 P HA 0.278 nan 4.420 nan 0.000 0.264 35 P C 1.036 178.334 177.300 -0.002 0.000 1.193 35 P CA 2.093 65.191 63.100 -0.005 0.000 0.763 35 P CB 0.516 32.218 31.700 0.003 0.000 0.810 36 G N 1.795 110.594 108.800 -0.002 0.000 2.200 36 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 36 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 36 G C 0.131 175.017 174.900 -0.024 0.000 0.993 36 G CA 0.717 45.822 45.100 0.007 0.000 0.701 36 G HN 0.731 nan 8.290 nan 0.000 0.524 37 K N -0.839 119.518 120.400 -0.071 0.000 2.550 37 K HA 0.617 4.937 4.320 0.000 0.000 0.252 37 K C -1.411 175.105 176.600 -0.140 0.000 0.943 37 K CA -0.766 55.412 56.287 -0.182 0.000 0.806 37 K CB 2.266 34.603 32.500 -0.273 0.000 1.289 37 K HN 0.178 nan 8.250 nan 0.000 0.435 38 V N 5.279 125.101 119.914 -0.153 0.000 2.808 38 V HA 0.531 4.651 4.120 0.000 0.000 0.308 38 V C -0.833 175.206 176.094 -0.091 0.000 1.099 38 V CA -0.763 61.482 62.300 -0.092 0.000 0.920 38 V CB 1.991 33.782 31.823 -0.053 0.000 1.014 38 V HN 0.683 nan 8.190 nan 0.000 0.425 39 I N 3.444 123.976 120.570 -0.064 0.000 2.465 39 I HA 0.630 4.800 4.170 0.000 0.000 0.291 39 I C -0.610 175.488 176.117 -0.031 0.000 1.014 39 I CA -0.209 61.063 61.300 -0.046 0.000 1.093 39 I CB 1.900 39.877 38.000 -0.039 0.000 1.267 39 I HN 0.524 nan 8.210 nan 0.000 0.431 40 C N 4.192 123.477 119.300 -0.026 0.000 2.779 40 C HA 0.631 5.091 4.460 0.000 0.000 0.314 40 C C -0.259 174.717 174.990 -0.023 0.000 1.231 40 C CA -0.495 58.509 59.018 -0.024 0.000 1.652 40 C CB 2.305 30.030 27.740 -0.025 0.000 2.198 40 C HN 0.732 nan 8.230 nan 0.000 0.483 41 E N 0.799 120.984 120.200 -0.024 0.000 2.416 41 E HA 0.721 5.071 4.350 0.000 0.000 0.273 41 E C -1.241 175.338 176.600 -0.035 0.000 0.935 41 E CA -0.644 55.741 56.400 -0.025 0.000 0.784 41 E CB 2.499 32.189 29.700 -0.016 0.000 1.301 41 E HN 0.604 nan 8.360 nan 0.000 0.454 42 M N 1.347 120.922 119.600 -0.042 0.000 2.523 42 M HA 0.273 4.753 4.480 0.000 0.000 0.287 42 M C -2.167 174.103 176.300 -0.049 0.000 1.160 42 M CA -0.587 54.675 55.300 -0.063 0.000 0.902 42 M CB 2.460 34.981 32.600 -0.132 0.000 1.752 42 M HN 0.396 nan 8.290 nan 0.000 0.504 43 K N 2.552 122.940 120.400 -0.019 0.000 2.159 43 K HA 0.615 4.935 4.320 0.000 0.000 0.266 43 K C -1.378 175.250 176.600 0.048 0.000 0.975 43 K CA -0.584 55.714 56.287 0.018 0.000 0.865 43 K CB 1.592 34.118 32.500 0.043 0.000 1.087 43 K HN 0.547 nan 8.250 nan 0.000 0.446 44 V N 5.058 125.007 119.914 0.059 0.000 2.405 44 V HA 0.097 4.217 4.120 0.000 0.000 0.264 44 V C 0.017 176.251 176.094 0.234 0.000 1.048 44 V CA 0.053 62.441 62.300 0.148 0.000 0.966 44 V CB 0.421 32.294 31.823 0.082 0.000 1.015 44 V HN 0.829 nan 8.190 nan 0.000 0.477 45 E N 2.798 123.269 120.200 0.452 0.000 2.281 45 E HA 0.288 4.638 4.350 0.000 0.000 0.257 45 E C 0.793 177.384 176.600 -0.016 0.000 0.971 45 E CA -0.706 55.759 56.400 0.108 0.000 0.839 45 E CB 1.740 31.434 29.700 -0.010 0.000 1.238 45 E HN 0.676 nan 8.360 nan 0.000 0.412 46 E N 1.347 121.508 120.200 -0.064 0.000 2.097 46 E HA -0.259 4.091 4.350 0.000 0.000 0.196 46 E C 1.467 178.009 176.600 -0.097 0.000 1.000 46 E CA 1.824 58.192 56.400 -0.053 0.000 0.804 46 E CB 0.036 29.708 29.700 -0.047 0.000 0.740 46 E HN 0.569 nan 8.360 nan 0.000 0.454 47 E N -0.910 119.150 120.200 -0.233 0.000 2.463 47 E HA -0.198 4.152 4.350 0.000 0.000 0.201 47 E C 0.871 177.340 176.600 -0.218 0.000 1.045 47 E CA 1.158 57.406 56.400 -0.253 0.000 0.872 47 E CB -0.293 29.198 29.700 -0.348 0.000 0.797 47 E HN 0.607 nan 8.360 nan 0.000 0.538 48 H N 0.583 119.658 119.070 0.008 0.000 2.652 48 H HA 0.110 4.666 4.556 0.000 0.000 0.274 48 H C 0.388 175.761 175.328 0.074 0.000 1.021 48 H CA 0.369 56.432 56.048 0.025 0.000 1.187 48 H CB 0.836 30.612 29.762 0.023 0.000 1.505 48 H HN 0.166 nan 8.280 nan 0.000 0.530 49 T N -0.363 114.288 114.554 0.161 0.000 2.934 49 T HA 0.227 4.577 4.350 0.000 0.000 0.283 49 T C 0.618 175.431 174.700 0.189 0.000 1.005 49 T CA -1.089 61.100 62.100 0.148 0.000 1.041 49 T CB 1.976 70.896 68.868 0.086 0.000 1.042 49 T HN 0.259 nan 8.240 nan 0.000 0.505 50 N N 0.914 119.700 118.700 0.143 0.000 2.452 50 N HA 0.444 5.184 4.740 0.000 0.000 0.296 50 N C 1.453 177.004 175.510 0.068 0.000 1.304 50 N CA -0.366 52.759 53.050 0.125 0.000 0.956 50 N CB -0.497 37.909 38.487 -0.136 0.000 1.106 50 N HN 0.720 nan 8.380 nan 0.000 0.555 51 A N -1.336 121.502 122.820 0.030 0.000 2.119 51 A HA 0.094 4.414 4.320 0.000 0.000 0.217 51 A C 1.314 178.901 177.584 0.005 0.000 1.153 51 A CA 0.717 52.766 52.037 0.019 0.000 0.692 51 A CB -0.599 18.407 19.000 0.009 0.000 0.799 51 A HN 0.552 nan 8.150 nan 0.000 0.458 52 I N -1.351 119.215 120.570 -0.007 0.000 3.974 52 I HA 0.201 4.372 4.170 0.000 0.000 0.334 52 I C 1.477 177.593 176.117 -0.002 0.000 1.437 52 I CA 0.937 62.230 61.300 -0.011 0.000 1.113 52 I CB -0.510 37.473 38.000 -0.028 0.000 1.063 52 I HN 0.466 nan 8.210 nan 0.000 0.400 53 G N 1.718 110.524 108.800 0.011 0.000 2.159 53 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 53 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 53 G C 0.524 175.441 174.900 0.027 0.000 0.977 53 G CA 0.717 45.830 45.100 0.021 0.000 0.652 53 G HN 0.494 nan 8.290 nan 0.000 0.531 54 T N -1.946 112.620 114.554 0.020 0.000 2.952 54 T HA 0.693 5.043 4.350 0.000 0.000 0.286 54 T C 0.642 175.372 174.700 0.050 0.000 1.024 54 T CA -0.786 61.330 62.100 0.026 0.000 1.029 54 T CB 2.073 70.945 68.868 0.005 0.000 1.094 54 T HN 0.725 nan 8.240 nan 0.000 0.515 55 L N 3.000 124.264 121.223 0.067 0.000 2.660 55 L HA 0.006 4.346 4.340 0.000 0.000 0.272 55 L C 0.928 177.866 176.870 0.112 0.000 1.194 55 L CA -0.067 54.835 54.840 0.104 0.000 0.945 55 L CB 0.010 42.121 42.059 0.086 0.000 1.212 55 L HN 0.799 nan 8.230 nan 0.000 0.490 56 H N 4.134 123.244 119.070 0.066 0.000 3.001 56 H HA -0.043 4.513 4.556 0.000 0.000 0.334 56 H C 1.061 176.430 175.328 0.068 0.000 1.034 56 H CA 0.902 56.979 56.048 0.049 0.000 1.420 56 H CB 1.562 31.363 29.762 0.065 0.000 1.405 56 H HN 0.840 nan 8.280 nan 0.000 0.593 57 G N 3.223 111.997 108.800 -0.042 0.000 2.462 57 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 57 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 57 G C 1.615 176.715 174.900 0.334 0.000 1.121 57 G CA 0.584 45.740 45.100 0.092 0.000 0.758 57 G HN 0.699 nan 8.290 nan 0.000 0.559 58 G N 0.485 109.619 108.800 0.556 0.000 2.408 58 G HA2 -0.022 3.938 3.960 0.000 0.000 0.215 58 G HA3 -0.022 3.938 3.960 0.000 0.000 0.215 58 G C 1.647 176.697 174.900 0.250 0.000 1.156 58 G CA 0.856 46.167 45.100 0.352 0.000 0.793 58 G HN 0.386 nan 8.290 nan 0.000 0.535 59 L N 0.949 122.320 121.223 0.247 0.000 2.131 59 L HA 0.123 4.463 4.340 0.000 0.000 0.206 59 L C 2.765 179.715 176.870 0.134 0.000 1.087 59 L CA 2.073 57.010 54.840 0.162 0.000 0.767 59 L CB -0.927 41.212 42.059 0.133 0.000 0.917 59 L HN 0.124 nan 8.230 nan 0.000 0.441 60 T N 0.057 114.714 114.554 0.172 0.000 2.699 60 T HA -0.207 4.143 4.350 0.000 0.000 0.268 60 T C 1.874 176.621 174.700 0.079 0.000 1.036 60 T CA 1.524 63.702 62.100 0.130 0.000 1.147 60 T CB -0.455 68.542 68.868 0.216 0.000 0.862 60 T HN 0.535 nan 8.240 nan 0.000 0.446 61 A N 1.105 123.993 122.820 0.114 0.000 1.929 61 A HA -0.065 4.255 4.320 0.000 0.000 0.216 61 A C 2.554 180.154 177.584 0.027 0.000 1.176 61 A CA 1.865 53.932 52.037 0.049 0.000 0.628 61 A CB -1.115 17.933 19.000 0.079 0.000 0.816 61 A HN 0.481 nan 8.150 nan 0.000 0.444 62 T N 0.878 115.490 114.554 0.096 0.000 2.684 62 T HA -0.160 4.190 4.350 0.000 0.000 0.267 62 T C 1.815 176.547 174.700 0.053 0.000 1.036 62 T CA 1.628 63.801 62.100 0.122 0.000 1.148 62 T CB -0.471 68.526 68.868 0.215 0.000 0.863 62 T HN 0.366 nan 8.240 nan 0.000 0.436 63 L N 0.601 121.844 121.223 0.033 0.000 2.017 63 L HA -0.113 4.227 4.340 0.000 0.000 0.208 63 L C 2.745 179.612 176.870 -0.004 0.000 1.073 63 L CA 0.987 55.830 54.840 0.006 0.000 0.745 63 L CB -0.884 41.172 42.059 -0.006 0.000 0.894 63 L HN 0.128 nan 8.230 nan 0.000 0.432 64 V N 0.103 120.004 119.914 -0.022 0.000 2.252 64 V HA -0.387 3.733 4.120 0.000 0.000 0.249 64 V C 2.393 178.444 176.094 -0.072 0.000 1.056 64 V CA 2.306 64.578 62.300 -0.048 0.000 1.022 64 V CB -0.581 31.192 31.823 -0.084 0.000 0.641 64 V HN 0.589 nan 8.190 nan 0.000 0.445 65 D N -0.067 120.249 120.400 -0.139 0.000 2.087 65 D HA -0.194 4.446 4.640 0.000 0.000 0.192 65 D C 2.019 178.349 176.300 0.050 0.000 0.993 65 D CA 1.934 55.847 54.000 -0.145 0.000 0.828 65 D CB -0.374 40.352 40.800 -0.125 0.000 0.968 65 D HN 0.524 nan 8.370 nan 0.000 0.448 66 N N -0.184 118.541 118.700 0.043 0.000 2.084 66 N HA -0.121 4.619 4.740 0.000 0.000 0.190 66 N C 1.982 177.518 175.510 0.043 0.000 1.030 66 N CA 0.848 53.929 53.050 0.052 0.000 0.849 66 N CB 0.114 38.625 38.487 0.041 0.000 1.012 66 N HN 0.249 nan 8.380 nan 0.000 0.423 67 I N 1.304 121.892 120.570 0.030 0.000 2.286 67 I HA -0.164 4.006 4.170 0.000 0.000 0.245 67 I C 2.740 178.879 176.117 0.037 0.000 1.104 67 I CA 0.980 62.293 61.300 0.021 0.000 1.397 67 I CB -1.767 36.235 38.000 0.004 0.000 1.072 67 I HN 0.117 nan 8.210 nan 0.000 0.417 68 S N 0.777 116.519 115.700 0.071 0.000 2.359 68 S HA -0.212 4.258 4.470 0.000 0.000 0.224 68 S C 2.027 176.680 174.600 0.087 0.000 1.035 68 S CA 2.068 60.332 58.200 0.106 0.000 1.018 68 S CB -1.329 61.999 63.200 0.214 0.000 0.876 68 S HN 0.455 nan 8.310 nan 0.000 0.448 69 T N 2.498 117.114 114.554 0.103 0.000 2.746 69 T HA 0.015 4.365 4.350 0.000 0.000 0.267 69 T C 1.847 176.563 174.700 0.028 0.000 1.039 69 T CA 1.689 63.826 62.100 0.061 0.000 1.142 69 T CB -0.484 68.431 68.868 0.078 0.000 0.866 69 T HN 0.366 nan 8.240 nan 0.000 0.444 70 M N 0.933 120.548 119.600 0.025 0.000 2.106 70 M HA -0.143 4.337 4.480 0.000 0.000 0.259 70 M C 2.783 179.082 176.300 -0.002 0.000 1.068 70 M CA 1.766 57.070 55.300 0.008 0.000 1.100 70 M CB -0.478 32.124 32.600 0.003 0.000 1.351 70 M HN 0.346 nan 8.290 nan 0.000 0.404 71 A N -0.059 122.760 122.820 -0.000 0.000 1.933 71 A HA -0.131 4.189 4.320 0.000 0.000 0.218 71 A C 1.952 179.533 177.584 -0.005 0.000 1.175 71 A CA 1.283 53.314 52.037 -0.011 0.000 0.628 71 A CB -0.581 18.413 19.000 -0.010 0.000 0.814 71 A HN 0.345 nan 8.150 nan 0.000 0.444 72 L N -0.433 120.789 121.223 -0.002 0.000 2.056 72 L HA -0.064 4.276 4.340 0.000 0.000 0.207 72 L C 2.444 179.305 176.870 -0.015 0.000 1.078 72 L CA 1.381 56.213 54.840 -0.013 0.000 0.749 72 L CB -0.986 41.056 42.059 -0.028 0.000 0.901 72 L HN 0.369 nan 8.230 nan 0.000 0.433 73 L N -1.589 119.627 121.223 -0.012 0.000 2.131 73 L HA -0.245 4.095 4.340 0.000 0.000 0.210 73 L C 1.877 178.741 176.870 -0.011 0.000 1.092 73 L CA 0.698 55.531 54.840 -0.012 0.000 0.759 73 L CB -0.529 41.526 42.059 -0.007 0.000 0.903 73 L HN 0.266 nan 8.230 nan 0.000 0.435 74 C N 0.436 119.729 119.300 -0.011 0.000 2.399 74 C HA 0.079 4.540 4.460 0.000 0.000 0.348 74 C C 1.402 176.386 174.990 -0.009 0.000 1.318 74 C CA -0.072 58.940 59.018 -0.011 0.000 1.621 74 C CB -2.207 25.524 27.740 -0.016 0.000 1.683 74 C HN 0.481 nan 8.230 nan 0.000 0.595 75 T N -4.002 110.547 114.554 -0.009 0.000 2.942 75 T HA 0.386 4.736 4.350 0.000 0.000 0.289 75 T C 0.720 175.415 174.700 -0.008 0.000 1.044 75 T CA -0.460 61.636 62.100 -0.006 0.000 1.023 75 T CB 1.671 70.537 68.868 -0.004 0.000 1.123 75 T HN 0.250 nan 8.240 nan 0.000 0.512 76 E N 0.785 120.982 120.200 -0.005 0.000 2.045 76 E HA -0.226 4.124 4.350 0.000 0.000 0.212 76 E C 1.144 177.738 176.600 -0.010 0.000 1.039 76 E CA 1.395 57.792 56.400 -0.006 0.000 0.860 76 E CB -0.031 29.667 29.700 -0.004 0.000 0.776 76 E HN 0.594 nan 8.360 nan 0.000 0.467 77 R N 0.311 120.803 120.500 -0.013 0.000 2.413 77 R HA 0.042 4.382 4.340 0.000 0.000 0.333 77 R C -0.303 175.984 176.300 -0.022 0.000 1.074 77 R CA 0.442 56.530 56.100 -0.020 0.000 0.982 77 R CB 0.064 30.349 30.300 -0.025 0.000 0.981 77 R HN 0.223 nan 8.270 nan 0.000 0.452 78 G N 3.308 112.096 108.800 -0.021 0.000 3.939 78 G HA2 0.364 4.324 3.960 0.000 0.000 0.268 78 G HA3 0.364 4.324 3.960 0.000 0.000 0.268 78 G C -0.282 174.603 174.900 -0.025 0.000 1.172 78 G CA -0.308 44.780 45.100 -0.020 0.000 1.614 78 G HN 0.701 nan 8.290 nan 0.000 0.639 79 A N 1.874 124.673 122.820 -0.035 0.000 2.274 79 A HA 0.720 5.040 4.320 0.000 0.000 0.309 79 A C -0.964 176.590 177.584 -0.049 0.000 1.226 79 A CA -1.490 50.519 52.037 -0.046 0.000 0.853 79 A CB 1.631 20.593 19.000 -0.063 0.000 1.146 79 A HN 0.241 nan 8.150 nan 0.000 0.518 80 P HA 0.126 nan 4.420 nan 0.000 0.227 80 P C 0.931 178.199 177.300 -0.055 0.000 1.161 80 P CA 1.243 64.323 63.100 -0.033 0.000 0.788 80 P CB -0.049 31.644 31.700 -0.012 0.000 0.822 81 G N 0.157 108.911 108.800 -0.075 0.000 2.915 81 G HA2 -0.063 3.897 3.960 0.000 0.000 0.337 81 G HA3 -0.063 3.897 3.960 0.000 0.000 0.337 81 G C -0.366 174.503 174.900 -0.051 0.000 1.477 81 G CA -0.197 44.844 45.100 -0.098 0.000 0.916 81 G HN 0.480 nan 8.290 nan 0.000 0.550 82 V N -2.469 117.426 119.914 -0.031 0.000 2.628 82 V HA 0.865 4.986 4.120 0.000 0.000 0.306 82 V C 0.664 176.766 176.094 0.014 0.000 1.045 82 V CA -0.015 62.295 62.300 0.016 0.000 0.905 82 V CB 1.686 33.535 31.823 0.044 0.000 0.997 82 V HN 1.557 nan 8.190 nan 0.000 0.436 83 S N 2.687 118.425 115.700 0.064 0.000 2.552 83 S HA 0.288 4.758 4.470 0.000 0.000 0.289 83 S C 0.799 175.438 174.600 0.065 0.000 1.304 83 S CA -0.035 58.235 58.200 0.117 0.000 1.063 83 S CB 1.301 64.667 63.200 0.277 0.000 0.848 83 S HN 0.774 nan 8.310 nan 0.000 0.499 84 V N 1.935 121.873 119.914 0.041 0.000 2.840 84 V HA 0.239 4.359 4.120 0.000 0.000 0.234 84 V C 0.280 176.413 176.094 0.065 0.000 1.159 84 V CA 0.643 62.962 62.300 0.031 0.000 1.194 84 V CB 0.066 31.886 31.823 -0.005 0.000 0.971 84 V HN 0.676 nan 8.190 nan 0.000 0.494 85 D N 0.361 120.819 120.400 0.097 0.000 2.757 85 D HA 0.550 5.190 4.640 0.000 0.000 0.249 85 D C -1.153 175.261 176.300 0.191 0.000 1.168 85 D CA -0.091 53.979 54.000 0.115 0.000 0.870 85 D CB 2.622 43.480 40.800 0.097 0.000 1.411 85 D HN 0.145 nan 8.370 nan 0.000 0.525 86 M N 2.632 122.316 119.600 0.140 0.000 2.327 86 M HA 0.343 4.823 4.480 0.000 0.000 0.298 86 M C -1.891 174.440 176.300 0.052 0.000 1.065 86 M CA -0.492 54.870 55.300 0.104 0.000 0.916 86 M CB 1.910 34.502 32.600 -0.012 0.000 1.630 86 M HN 0.318 nan 8.290 nan 0.000 0.442 87 N N 3.735 122.459 118.700 0.039 0.000 2.262 87 N HA 0.824 5.564 4.740 0.000 0.000 0.295 87 N C -1.875 173.615 175.510 -0.033 0.000 1.161 87 N CA -0.712 52.347 53.050 0.014 0.000 0.767 87 N CB 1.828 40.329 38.487 0.024 0.000 1.499 87 N HN 0.540 nan 8.380 nan 0.000 0.476 88 I N -0.388 120.138 120.570 -0.074 0.000 2.656 88 I HA 0.436 4.606 4.170 0.000 0.000 0.292 88 I C -0.566 175.399 176.117 -0.252 0.000 1.144 88 I CA -0.547 60.618 61.300 -0.225 0.000 1.038 88 I CB 2.370 40.141 38.000 -0.381 0.000 1.244 88 I HN 0.672 nan 8.210 nan 0.000 0.420 89 T N 4.867 119.264 114.554 -0.263 0.000 2.797 89 T HA 0.620 4.970 4.350 0.000 0.000 0.279 89 T C -1.312 173.235 174.700 -0.254 0.000 0.991 89 T CA -0.278 61.731 62.100 -0.153 0.000 0.979 89 T CB 0.323 69.162 68.868 -0.048 0.000 0.943 89 T HN 0.301 nan 8.240 nan 0.000 0.444 90 Y N 4.576 124.879 120.300 0.005 0.000 2.328 90 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 90 Y C 1.057 176.958 175.900 0.001 0.000 1.008 90 Y CA -0.661 57.440 58.100 0.002 0.000 1.129 90 Y CB 1.578 40.036 38.460 -0.003 0.000 1.185 90 Y HN 0.622 nan 8.280 nan 0.000 0.476 91 M N 0.901 120.569 119.600 0.114 0.000 2.564 91 M HA 0.135 4.615 4.480 0.000 0.000 0.254 91 M C -0.264 176.072 176.300 0.061 0.000 1.299 91 M CA 0.273 55.613 55.300 0.067 0.000 1.143 91 M CB 0.894 33.512 32.600 0.031 0.000 1.427 91 M HN 0.582 nan 8.290 nan 0.000 0.538 92 S N 0.116 115.857 115.700 0.068 0.000 2.537 92 S HA 0.644 5.114 4.470 0.000 0.000 0.270 92 S C -3.063 171.574 174.600 0.062 0.000 1.142 92 S CA -1.307 56.924 58.200 0.052 0.000 0.870 92 S CB 1.612 64.832 63.200 0.034 0.000 1.112 92 S HN -0.113 nan 8.310 nan 0.000 0.466 93 P HA 0.490 nan 4.420 nan 0.000 0.278 93 P C -1.037 176.285 177.300 0.037 0.000 1.238 93 P CA -0.336 62.787 63.100 0.039 0.000 0.794 93 P CB 0.906 32.617 31.700 0.018 0.000 0.955 94 A N 3.281 126.126 122.820 0.042 0.000 2.267 94 A HA 0.369 4.689 4.320 0.000 0.000 0.315 94 A C 0.261 177.866 177.584 0.035 0.000 1.297 94 A CA -0.699 51.359 52.037 0.035 0.000 0.865 94 A CB 0.303 19.325 19.000 0.036 0.000 1.165 94 A HN 0.390 nan 8.150 nan 0.000 0.513 95 K N 1.155 121.572 120.400 0.030 0.000 2.168 95 K HA 0.261 4.581 4.320 0.000 0.000 0.258 95 K C -0.026 176.597 176.600 0.038 0.000 1.010 95 K CA -0.725 55.580 56.287 0.030 0.000 0.929 95 K CB 0.811 33.324 32.500 0.022 0.000 0.998 95 K HN 0.613 nan 8.250 nan 0.000 0.479 96 L N 1.226 122.473 121.223 0.041 0.000 2.578 96 L HA 0.035 4.375 4.340 0.000 0.000 0.279 96 L C 0.990 177.884 176.870 0.040 0.000 1.227 96 L CA 1.873 56.743 54.840 0.049 0.000 0.900 96 L CB -0.340 41.742 42.059 0.039 0.000 1.144 96 L HN 0.952 nan 8.230 nan 0.000 0.496 97 G N 2.480 111.309 108.800 0.048 0.000 2.195 97 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 97 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 97 G C 0.264 175.182 174.900 0.030 0.000 0.984 97 G CA 0.271 45.393 45.100 0.036 0.000 0.633 97 G HN 0.702 nan 8.290 nan 0.000 0.525 98 E N 0.960 121.178 120.200 0.030 0.000 2.349 98 E HA 0.367 4.717 4.350 0.000 0.000 0.265 98 E C -0.827 175.783 176.600 0.016 0.000 1.064 98 E CA -0.436 55.977 56.400 0.021 0.000 0.886 98 E CB 0.861 30.573 29.700 0.020 0.000 1.036 98 E HN 0.279 nan 8.360 nan 0.000 0.413 99 D N 2.433 122.839 120.400 0.009 0.000 2.280 99 D HA 0.256 4.896 4.640 0.000 0.000 0.236 99 D C -0.073 176.226 176.300 -0.003 0.000 1.082 99 D CA -0.257 53.744 54.000 0.002 0.000 0.834 99 D CB 1.104 41.906 40.800 0.003 0.000 1.100 99 D HN 0.346 nan 8.370 nan 0.000 0.486 100 I N -1.014 119.548 120.570 -0.013 0.000 2.676 100 I HA 0.595 4.765 4.170 0.000 0.000 0.309 100 I C -0.721 175.387 176.117 -0.016 0.000 0.990 100 I CA -0.816 60.476 61.300 -0.013 0.000 1.168 100 I CB 1.782 39.770 38.000 -0.020 0.000 1.343 100 I HN -0.093 nan 8.210 nan 0.000 0.482 101 V N 5.565 125.473 119.914 -0.010 0.000 2.448 101 V HA 0.458 4.578 4.120 0.000 0.000 0.295 101 V C -0.279 175.810 176.094 -0.009 0.000 1.025 101 V CA -0.368 61.927 62.300 -0.009 0.000 0.859 101 V CB 1.431 33.252 31.823 -0.002 0.000 0.988 101 V HN 0.535 nan 8.190 nan 0.000 0.431 102 I N 3.852 124.413 120.570 -0.014 0.000 2.355 102 I HA 0.553 4.723 4.170 0.000 0.000 0.288 102 I C 0.199 176.310 176.117 -0.011 0.000 0.999 102 I CA 0.019 61.312 61.300 -0.011 0.000 1.163 102 I CB 1.928 39.918 38.000 -0.018 0.000 1.316 102 I HN 0.663 nan 8.210 nan 0.000 0.454 103 T N 4.945 119.499 114.554 0.001 0.000 2.841 103 T HA 0.888 5.238 4.350 0.000 0.000 0.285 103 T C -0.963 173.742 174.700 0.008 0.000 0.991 103 T CA -0.491 61.602 62.100 -0.012 0.000 0.966 103 T CB 1.028 69.895 68.868 -0.001 0.000 0.962 103 T HN 0.708 nan 8.240 nan 0.000 0.438 104 A N 4.204 126.993 122.820 -0.052 0.000 2.355 104 A HA 0.772 5.092 4.320 0.000 0.000 0.317 104 A C -1.193 176.332 177.584 -0.099 0.000 1.094 104 A CA -0.626 51.406 52.037 -0.008 0.000 0.764 104 A CB 0.888 19.891 19.000 0.004 0.000 1.230 104 A HN 0.999 nan 8.150 nan 0.000 0.448 105 H N 0.111 119.198 119.070 0.030 0.000 2.667 105 H HA 0.462 5.019 4.556 0.000 0.000 0.353 105 H C -0.684 174.668 175.328 0.039 0.000 1.072 105 H CA -0.457 55.608 56.048 0.028 0.000 1.214 105 H CB 1.960 31.736 29.762 0.024 0.000 1.600 105 H HN 0.445 nan 8.280 nan 0.000 0.527 106 V N 5.639 125.640 119.914 0.144 0.000 2.470 106 V HA -0.026 4.094 4.120 0.000 0.000 0.276 106 V C 1.167 177.342 176.094 0.134 0.000 1.040 106 V CA 0.276 62.646 62.300 0.116 0.000 1.008 106 V CB 0.388 32.255 31.823 0.072 0.000 0.990 106 V HN 0.764 nan 8.190 nan 0.000 0.477 107 L N 3.288 124.594 121.223 0.139 0.000 2.145 107 L HA 0.245 4.585 4.340 0.000 0.000 0.201 107 L C 1.107 178.041 176.870 0.106 0.000 1.075 107 L CA 1.062 55.967 54.840 0.107 0.000 0.773 107 L CB 0.033 42.152 42.059 0.100 0.000 0.936 107 L HN 0.593 nan 8.230 nan 0.000 0.451 108 K N -0.200 120.312 120.400 0.187 0.000 2.551 108 K HA 0.319 4.639 4.320 0.000 0.000 0.269 108 K C -1.681 175.059 176.600 0.233 0.000 0.949 108 K CA -0.546 55.859 56.287 0.198 0.000 0.849 108 K CB 2.364 34.986 32.500 0.203 0.000 1.411 108 K HN -0.138 nan 8.250 nan 0.000 0.432 109 Q N 1.878 121.760 119.800 0.137 0.000 2.274 109 Q HA 0.491 4.832 4.340 0.000 0.000 0.268 109 Q C -1.038 174.997 176.000 0.058 0.000 1.015 109 Q CA -0.697 55.142 55.803 0.061 0.000 0.775 109 Q CB 1.886 30.638 28.738 0.023 0.000 1.256 109 Q HN 0.827 nan 8.270 nan 0.000 0.442 110 G N 1.721 110.543 108.800 0.036 0.000 2.795 110 G HA2 0.208 4.168 3.960 0.000 0.000 0.267 110 G HA3 0.208 4.168 3.960 0.000 0.000 0.267 110 G C 0.129 175.024 174.900 -0.009 0.000 1.362 110 G CA -0.333 44.790 45.100 0.038 0.000 1.048 110 G HN 0.753 nan 8.290 nan 0.000 0.547 111 K N -2.120 118.278 120.400 -0.003 0.000 2.305 111 K HA 0.118 4.438 4.320 0.000 0.000 0.199 111 K C 1.481 178.051 176.600 -0.050 0.000 1.047 111 K CA 1.727 58.000 56.287 -0.023 0.000 0.976 111 K CB 0.098 32.593 32.500 -0.008 0.000 0.765 111 K HN 0.315 nan 8.250 nan 0.000 0.474 112 T N 0.353 114.885 114.554 -0.037 0.000 3.085 112 T HA 0.296 4.646 4.350 0.000 0.000 0.241 112 T C 0.132 174.781 174.700 -0.086 0.000 0.988 112 T CA 0.015 62.089 62.100 -0.043 0.000 1.117 112 T CB 0.265 69.174 68.868 0.068 0.000 0.978 112 T HN -0.004 nan 8.240 nan 0.000 0.454 113 L N 1.264 122.423 121.223 -0.107 0.000 2.346 113 L HA 0.815 5.155 4.340 0.000 0.000 0.276 113 L C -0.701 175.887 176.870 -0.469 0.000 1.006 113 L CA -1.145 53.511 54.840 -0.307 0.000 0.817 113 L CB 1.817 43.654 42.059 -0.371 0.000 1.272 113 L HN 0.117 nan 8.230 nan 0.000 0.421 114 A N 2.667 125.135 122.820 -0.587 0.000 2.374 114 A HA 0.907 5.227 4.320 0.000 0.000 0.317 114 A C -1.348 175.846 177.584 -0.650 0.000 1.094 114 A CA -0.348 51.414 52.037 -0.459 0.000 0.765 114 A CB 0.983 19.847 19.000 -0.227 0.000 1.268 114 A HN 0.503 nan 8.150 nan 0.000 0.438 115 F N 0.710 120.646 119.950 -0.023 0.000 2.529 115 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 115 F C 0.591 176.395 175.800 0.006 0.000 1.118 115 F CA -0.255 57.738 58.000 -0.012 0.000 0.915 115 F CB 2.845 41.846 39.000 0.001 0.000 1.161 115 F HN 0.638 nan 8.300 nan 0.000 0.445 116 T N -1.271 113.390 114.554 0.179 0.000 2.906 116 T HA 0.726 5.076 4.350 0.000 0.000 0.295 116 T C -0.901 173.890 174.700 0.152 0.000 1.061 116 T CA -0.891 61.296 62.100 0.145 0.000 1.000 116 T CB 1.912 70.844 68.868 0.107 0.000 1.103 116 T HN 0.538 nan 8.240 nan 0.000 0.486 117 S N 0.448 116.231 115.700 0.140 0.000 2.566 117 S HA 0.796 5.266 4.470 0.000 0.000 0.298 117 S C -1.282 173.389 174.600 0.119 0.000 1.083 117 S CA -0.584 57.684 58.200 0.114 0.000 0.978 117 S CB 1.173 64.421 63.200 0.080 0.000 1.073 117 S HN 0.815 nan 8.310 nan 0.000 0.491 118 V N 3.531 123.493 119.914 0.080 0.000 2.623 118 V HA 0.481 4.601 4.120 0.000 0.000 0.304 118 V C -1.395 174.718 176.094 0.030 0.000 1.054 118 V CA -0.884 61.451 62.300 0.059 0.000 0.882 118 V CB 2.110 33.954 31.823 0.036 0.000 1.002 118 V HN 0.824 nan 8.190 nan 0.000 0.424 119 D N 3.495 123.918 120.400 0.038 0.000 2.256 119 D HA 0.727 5.367 4.640 0.000 0.000 0.246 119 D C -0.848 175.456 176.300 0.007 0.000 1.042 119 D CA -0.179 53.833 54.000 0.019 0.000 0.841 119 D CB 2.164 42.986 40.800 0.037 0.000 1.223 119 D HN 0.277 nan 8.370 nan 0.000 0.470 120 L N 2.013 123.232 121.223 -0.006 0.000 2.305 120 L HA 0.490 4.830 4.340 0.000 0.000 0.284 120 L C 0.376 177.247 176.870 0.002 0.000 1.013 120 L CA -0.478 54.359 54.840 -0.004 0.000 0.819 120 L CB 1.722 43.776 42.059 -0.008 0.000 1.227 120 L HN 0.373 nan 8.230 nan 0.000 0.417 121 T N -1.316 113.241 114.554 0.005 0.000 2.887 121 T HA 0.404 4.754 4.350 0.000 0.000 0.288 121 T C -0.309 174.395 174.700 0.007 0.000 1.021 121 T CA -0.926 61.178 62.100 0.008 0.000 1.000 121 T CB 1.692 70.566 68.868 0.010 0.000 1.034 121 T HN 0.382 nan 8.240 nan 0.000 0.467 122 N N 1.586 120.292 118.700 0.010 0.000 2.442 122 N HA 0.050 4.790 4.740 0.000 0.000 0.265 122 N C 0.946 176.461 175.510 0.007 0.000 1.138 122 N CA -0.176 52.880 53.050 0.009 0.000 0.956 122 N CB 1.404 39.899 38.487 0.012 0.000 1.067 122 N HN 0.885 nan 8.380 nan 0.000 0.474 123 K N 3.656 124.060 120.400 0.005 0.000 2.097 123 K HA -0.120 4.200 4.320 0.000 0.000 0.206 123 K C 1.492 178.095 176.600 0.006 0.000 1.049 123 K CA 1.409 57.699 56.287 0.005 0.000 0.933 123 K CB -0.008 32.493 32.500 0.002 0.000 0.717 123 K HN 0.614 nan 8.250 nan 0.000 0.442 124 A N 0.376 123.200 122.820 0.007 0.000 1.897 124 A HA -0.104 4.216 4.320 0.000 0.000 0.215 124 A C 2.103 179.691 177.584 0.007 0.000 1.181 124 A CA 1.961 54.002 52.037 0.007 0.000 0.620 124 A CB -0.674 18.331 19.000 0.007 0.000 0.821 124 A HN 0.590 nan 8.150 nan 0.000 0.443 125 T N -5.407 109.151 114.554 0.008 0.000 3.037 125 T HA 0.405 4.755 4.350 0.000 0.000 0.251 125 T C 1.485 176.189 174.700 0.008 0.000 1.079 125 T CA 1.146 63.251 62.100 0.008 0.000 1.067 125 T CB 0.246 69.120 68.868 0.009 0.000 0.948 125 T HN 1.678 nan 8.240 nan 0.000 0.496 126 G N 1.723 110.528 108.800 0.008 0.000 2.179 126 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 126 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 126 G C -0.002 174.904 174.900 0.009 0.000 0.977 126 G CA 0.207 45.312 45.100 0.009 0.000 0.641 126 G HN 0.648 nan 8.290 nan 0.000 0.533 127 K N -0.142 120.263 120.400 0.010 0.000 2.143 127 K HA 0.523 4.843 4.320 0.000 0.000 0.272 127 K C 0.084 176.690 176.600 0.011 0.000 1.001 127 K CA -1.030 55.263 56.287 0.010 0.000 0.915 127 K CB 1.794 34.300 32.500 0.011 0.000 1.047 127 K HN 0.054 nan 8.250 nan 0.000 0.458 128 L N 3.609 124.837 121.223 0.009 0.000 2.513 128 L HA -0.000 4.340 4.340 0.000 0.000 0.272 128 L C 1.258 178.136 176.870 0.013 0.000 1.187 128 L CA 0.760 55.604 54.840 0.008 0.000 0.895 128 L CB 0.065 42.126 42.059 0.003 0.000 1.147 128 L HN 0.656 nan 8.230 nan 0.000 0.483 129 I N 3.277 123.856 120.570 0.015 0.000 2.235 129 I HA 0.058 4.228 4.170 0.000 0.000 0.241 129 I C 0.855 176.988 176.117 0.027 0.000 1.085 129 I CA 0.968 62.287 61.300 0.031 0.000 1.378 129 I CB -0.069 37.950 38.000 0.033 0.000 1.076 129 I HN 0.733 nan 8.210 nan 0.000 0.415 130 A N -0.076 122.731 122.820 -0.022 0.000 2.608 130 A HA 0.602 4.922 4.320 0.000 0.000 0.292 130 A C -1.255 176.270 177.584 -0.099 0.000 1.066 130 A CA -0.420 51.552 52.037 -0.108 0.000 0.676 130 A CB 1.608 20.470 19.000 -0.231 0.000 1.277 130 A HN 0.160 nan 8.150 nan 0.000 0.413 131 Q N 0.316 120.040 119.800 -0.127 0.000 2.372 131 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 131 Q C -0.507 175.430 176.000 -0.106 0.000 1.078 131 Q CA -0.501 55.253 55.803 -0.082 0.000 0.806 131 Q CB 2.281 30.992 28.738 -0.046 0.000 1.332 131 Q HN 1.396 nan 8.270 nan 0.000 0.435 132 G N 2.346 111.108 108.800 -0.063 0.000 2.571 132 G HA2 0.640 4.600 3.960 0.000 0.000 0.304 132 G HA3 0.640 4.600 3.960 0.000 0.000 0.304 132 G C -1.633 173.278 174.900 0.018 0.000 1.314 132 G CA -0.601 44.471 45.100 -0.047 0.000 0.975 132 G HN 0.563 nan 8.290 nan 0.000 0.485 133 R N -0.308 120.219 120.500 0.045 0.000 2.740 133 R HA 0.591 4.931 4.340 0.000 0.000 0.282 133 R C -1.319 175.084 176.300 0.172 0.000 0.969 133 R CA -0.836 55.327 56.100 0.105 0.000 0.918 133 R CB 1.685 32.040 30.300 0.091 0.000 1.175 133 R HN 0.718 nan 8.270 nan 0.000 0.464 134 H N 1.821 120.933 119.070 0.070 0.000 3.240 134 H HA 0.246 4.802 4.556 -0.000 0.000 0.326 134 H C -1.367 173.997 175.328 0.061 0.000 1.015 134 H CA -0.607 55.473 56.048 0.053 0.000 1.504 134 H CB 1.511 31.295 29.762 0.036 0.000 1.754 134 H HN 0.517 nan 8.280 nan 0.000 0.505 135 T N 5.577 120.166 114.554 0.059 0.000 2.806 135 T HA 0.298 4.648 4.350 0.000 0.000 0.290 135 T C -0.270 174.259 174.700 -0.285 0.000 0.966 135 T CA -0.495 61.537 62.100 -0.113 0.000 1.060 135 T CB 1.027 69.911 68.868 0.027 0.000 0.927 135 T HN 0.476 nan 8.240 nan 0.000 0.485 136 K N 1.665 121.837 120.400 -0.379 0.000 2.375 136 K HA 0.373 4.693 4.320 0.000 0.000 0.249 136 K C -1.054 175.433 176.600 -0.187 0.000 0.942 136 K CA -1.000 55.108 56.287 -0.299 0.000 0.806 136 K CB 2.013 34.295 32.500 -0.363 0.000 1.227 136 K HN 0.611 nan 8.250 nan 0.000 0.430 137 H N 2.392 121.352 119.070 -0.184 0.000 2.517 137 H HA 0.345 4.902 4.556 0.000 0.000 0.317 137 H C -1.091 174.169 175.328 -0.113 0.000 1.080 137 H CA -0.425 55.537 56.048 -0.144 0.000 1.301 137 H CB 0.505 30.210 29.762 -0.095 0.000 1.425 137 H HN 0.342 nan 8.280 nan 0.000 0.471 138 L N 5.489 126.382 121.223 -0.550 0.000 2.289 138 L HA 0.529 4.869 4.340 0.000 0.000 0.285 138 L C 0.980 177.581 176.870 -0.449 0.000 1.049 138 L CA -0.136 54.467 54.840 -0.396 0.000 0.804 138 L CB 1.166 43.078 42.059 -0.245 0.000 1.195 138 L HN 1.053 nan 8.230 nan 0.000 0.428 139 G N 0.000 108.640 108.800 -0.267 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 44.997 45.100 -0.171 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925