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 1vh8_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.667 174.600 0.111 0.000 1.055 0 S CA 0.000 58.257 58.200 0.095 0.000 1.107 0 S CB 0.000 63.285 63.200 0.142 0.000 0.593 1 L N 2.025 123.306 121.223 0.096 0.000 2.515 1 L HA 0.592 4.932 4.340 0.000 0.000 0.223 1 L C 0.574 177.525 176.870 0.136 0.000 1.079 1 L CA 0.214 55.109 54.840 0.091 0.000 0.857 1 L CB 0.216 42.305 42.059 0.050 0.000 1.050 1 L HN 0.728 nan 8.230 nan 0.000 0.476 2 I N 0.114 120.758 120.570 0.123 0.000 2.619 2 I HA 0.450 4.620 4.170 0.000 0.000 0.292 2 I C -1.204 174.952 176.117 0.065 0.000 1.100 2 I CA -0.555 60.804 61.300 0.098 0.000 1.043 2 I CB 1.832 39.868 38.000 0.059 0.000 1.239 2 I HN -0.014 nan 8.210 nan 0.000 0.420 3 R N 7.178 127.683 120.500 0.009 0.000 2.628 3 R HA 0.574 4.914 4.340 0.000 0.000 0.288 3 R C -1.391 174.871 176.300 -0.062 0.000 0.980 3 R CA -0.721 55.337 56.100 -0.071 0.000 0.891 3 R CB 2.554 32.698 30.300 -0.261 0.000 1.188 3 R HN 0.671 nan 8.270 nan 0.000 0.450 4 I N 0.665 121.211 120.570 -0.041 0.000 2.493 4 I HA 0.690 4.860 4.170 0.000 0.000 0.298 4 I C -0.359 175.750 176.117 -0.013 0.000 0.998 4 I CA -0.389 60.901 61.300 -0.016 0.000 1.137 4 I CB 2.042 40.044 38.000 0.004 0.000 1.310 4 I HN 0.684 nan 8.210 nan 0.000 0.445 5 G N 4.932 113.738 108.800 0.010 0.000 2.659 5 G HA2 0.379 4.339 3.960 0.000 0.000 0.296 5 G HA3 0.379 4.339 3.960 0.000 0.000 0.296 5 G C -2.105 172.851 174.900 0.093 0.000 1.369 5 G CA -0.323 44.797 45.100 0.034 0.000 0.937 5 G HN 0.698 nan 8.290 nan 0.000 0.485 6 H N -0.134 118.942 119.070 0.009 0.000 2.690 6 H HA 0.767 5.323 4.556 0.000 0.000 0.368 6 H C -0.731 174.628 175.328 0.052 0.000 1.150 6 H CA -0.279 55.788 56.048 0.030 0.000 1.174 6 H CB 2.162 31.940 29.762 0.026 0.000 1.684 6 H HN 0.901 nan 8.280 nan 0.000 0.538 7 G N 2.626 111.048 108.800 -0.629 0.000 2.667 7 G HA2 0.469 4.429 3.960 0.000 0.000 0.298 7 G HA3 0.469 4.429 3.960 0.000 0.000 0.298 7 G C -2.328 172.384 174.900 -0.314 0.000 1.377 7 G CA -0.587 44.334 45.100 -0.298 0.000 0.964 7 G HN 0.392 nan 8.290 nan 0.000 0.493 8 F N 1.288 121.147 119.950 -0.153 0.000 2.588 8 F HA 0.670 5.197 4.527 0.000 0.000 0.318 8 F C -1.605 174.207 175.800 0.020 0.000 1.155 8 F CA -0.964 57.016 58.000 -0.033 0.000 0.967 8 F CB 2.601 41.669 39.000 0.113 0.000 1.236 8 F HN 0.531 nan 8.300 nan 0.000 0.455 9 D N 3.674 123.659 120.400 -0.693 0.000 2.661 9 D HA 0.763 5.403 4.640 0.000 0.000 0.228 9 D C -1.855 174.087 176.300 -0.598 0.000 1.183 9 D CA -0.326 53.383 54.000 -0.484 0.000 0.844 9 D CB 2.721 43.438 40.800 -0.139 0.000 1.555 9 D HN 0.364 nan 8.370 nan 0.000 0.453 10 V N 1.753 121.443 119.914 -0.373 0.000 2.876 10 V HA 0.493 4.613 4.120 0.000 0.000 0.312 10 V C -1.204 174.786 176.094 -0.173 0.000 1.085 10 V CA -0.766 61.371 62.300 -0.271 0.000 0.945 10 V CB 1.946 33.593 31.823 -0.293 0.000 1.017 10 V HN 0.701 nan 8.190 nan 0.000 0.428 11 H N 2.665 121.584 119.070 -0.251 0.000 2.800 11 H HA 0.772 5.328 4.556 0.000 0.000 0.322 11 H C -0.238 174.867 175.328 -0.372 0.000 0.979 11 H CA 0.088 55.991 56.048 -0.242 0.000 1.277 11 H CB 1.293 30.997 29.762 -0.096 0.000 1.484 11 H HN 0.944 nan 8.280 nan 0.000 0.512 12 A N 4.736 127.057 122.820 -0.832 0.000 2.331 12 A HA 0.436 4.756 4.320 0.000 0.000 0.283 12 A C -0.749 176.428 177.584 -0.679 0.000 1.142 12 A CA -0.481 51.111 52.037 -0.741 0.000 0.812 12 A CB -0.110 18.558 19.000 -0.554 0.000 1.074 12 A HN 0.549 nan 8.150 nan 0.000 0.497 13 F N 1.083 120.851 119.950 -0.304 0.000 2.459 13 F HA 0.505 5.032 4.527 0.000 0.000 0.346 13 F C 1.166 176.934 175.800 -0.052 0.000 1.128 13 F CA 0.061 57.960 58.000 -0.168 0.000 1.268 13 F CB 0.908 39.875 39.000 -0.056 0.000 1.161 13 F HN 0.667 nan 8.300 nan 0.000 0.583 14 G N 1.991 110.935 108.800 0.240 0.000 2.746 14 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 14 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 14 G C -1.729 173.201 174.900 0.050 0.000 1.426 14 G CA -0.868 44.285 45.100 0.088 0.000 0.989 14 G HN 0.477 nan 8.290 nan 0.000 0.520 15 E N 1.361 121.475 120.200 -0.144 0.000 2.336 15 E HA 0.589 4.939 4.350 0.000 0.000 0.267 15 E C -1.465 175.091 176.600 -0.073 0.000 0.906 15 E CA -0.834 55.540 56.400 -0.045 0.000 0.781 15 E CB 2.510 32.197 29.700 -0.022 0.000 1.261 15 E HN 0.308 nan 8.360 nan 0.000 0.436 16 D N 0.238 120.675 120.400 0.061 0.000 2.268 16 D HA 0.484 5.124 4.640 0.000 0.000 0.249 16 D C -0.431 175.923 176.300 0.090 0.000 1.008 16 D CA -0.505 53.560 54.000 0.109 0.000 0.939 16 D CB 1.527 42.414 40.800 0.144 0.000 1.170 16 D HN 0.299 nan 8.370 nan 0.000 0.468 17 R N 1.724 122.302 120.500 0.129 0.000 2.510 17 R HA 0.331 4.671 4.340 0.000 0.000 0.287 17 R C -3.083 173.283 176.300 0.111 0.000 1.084 17 R CA -1.794 54.369 56.100 0.105 0.000 0.934 17 R CB 1.812 32.177 30.300 0.108 0.000 1.201 17 R HN 0.252 nan 8.270 nan 0.000 0.431 18 P HA 0.245 nan 4.420 nan 0.000 0.280 18 P C -0.881 176.441 177.300 0.036 0.000 1.244 18 P CA -0.253 62.881 63.100 0.056 0.000 0.784 18 P CB 1.426 33.148 31.700 0.037 0.000 0.913 19 L N 2.765 124.011 121.223 0.039 0.000 2.303 19 L HA 0.580 4.920 4.340 0.000 0.000 0.256 19 L C 0.146 177.024 176.870 0.012 0.000 1.034 19 L CA -1.203 53.642 54.840 0.008 0.000 0.832 19 L CB 2.126 44.179 42.059 -0.011 0.000 1.403 19 L HN 0.221 nan 8.230 nan 0.000 0.419 20 I N 2.937 123.506 120.570 -0.002 0.000 2.382 20 I HA 0.394 4.564 4.170 0.000 0.000 0.285 20 I C -0.986 175.131 176.117 0.000 0.000 1.007 20 I CA -0.388 60.913 61.300 0.002 0.000 1.142 20 I CB 1.501 39.500 38.000 -0.002 0.000 1.289 20 I HN 0.211 nan 8.210 nan 0.000 0.453 21 I N 4.785 125.360 120.570 0.009 0.000 2.466 21 I HA 0.335 4.505 4.170 0.000 0.000 0.289 21 I C 0.935 177.058 176.117 0.010 0.000 1.026 21 I CA -0.548 60.758 61.300 0.009 0.000 1.078 21 I CB 1.283 39.295 38.000 0.021 0.000 1.249 21 I HN 0.833 nan 8.210 nan 0.000 0.429 22 G N 4.557 113.361 108.800 0.006 0.000 2.305 22 G HA2 -0.109 3.851 3.960 0.000 0.000 0.287 22 G HA3 -0.109 3.851 3.960 0.000 0.000 0.287 22 G C 1.068 175.971 174.900 0.006 0.000 1.036 22 G CA 0.848 45.952 45.100 0.006 0.000 0.887 22 G HN 1.700 nan 8.290 nan 0.000 0.505 23 G N -3.199 105.603 108.800 0.004 0.000 2.175 23 G HA2 -0.039 3.921 3.960 0.000 0.000 0.265 23 G HA3 -0.039 3.921 3.960 0.000 0.000 0.265 23 G C 0.401 175.304 174.900 0.006 0.000 0.979 23 G CA 0.869 45.971 45.100 0.004 0.000 0.663 23 G HN 1.729 nan 8.290 nan 0.000 0.533 24 V N 0.244 120.163 119.914 0.008 0.000 2.555 24 V HA 0.469 4.589 4.120 0.000 0.000 0.302 24 V C 0.229 176.332 176.094 0.015 0.000 1.038 24 V CA -1.053 61.254 62.300 0.011 0.000 0.887 24 V CB 1.896 33.726 31.823 0.013 0.000 0.991 24 V HN 0.371 nan 8.190 nan 0.000 0.434 25 E N 2.971 123.181 120.200 0.016 0.000 2.259 25 E HA 0.512 4.862 4.350 0.000 0.000 0.281 25 E C -0.658 175.959 176.600 0.028 0.000 1.037 25 E CA -0.302 56.111 56.400 0.020 0.000 0.854 25 E CB 1.769 31.480 29.700 0.017 0.000 1.051 25 E HN 0.602 nan 8.360 nan 0.000 0.409 26 V N 0.581 120.519 119.914 0.040 0.000 2.841 26 V HA 0.602 4.722 4.120 0.000 0.000 0.310 26 V C -2.728 173.413 176.094 0.077 0.000 1.090 26 V CA -2.712 59.620 62.300 0.053 0.000 0.930 26 V CB 1.945 33.804 31.823 0.059 0.000 1.014 26 V HN 0.495 nan 8.190 nan 0.000 0.425 27 P HA 0.315 nan 4.420 nan 0.000 0.279 27 P C -1.776 175.614 177.300 0.150 0.000 1.239 27 P CA -0.020 63.139 63.100 0.098 0.000 0.789 27 P CB 1.004 32.743 31.700 0.065 0.000 0.933 28 Y N 2.337 122.660 120.300 0.039 0.000 2.331 28 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 28 Y C -0.424 175.516 175.900 0.067 0.000 0.960 28 Y CA -0.851 57.275 58.100 0.043 0.000 1.130 28 Y CB 1.194 39.664 38.460 0.017 0.000 1.164 28 Y HN 0.449 nan 8.280 nan 0.000 0.458 29 H N 3.275 122.108 119.070 -0.395 0.000 2.473 29 H HA 0.520 5.076 4.556 0.000 0.000 0.327 29 H C -0.860 174.284 175.328 -0.307 0.000 1.105 29 H CA -0.060 55.838 56.048 -0.249 0.000 1.280 29 H CB 1.192 30.826 29.762 -0.214 0.000 1.450 29 H HN 0.700 nan 8.280 nan 0.000 0.492 30 T N 4.062 118.240 114.554 -0.626 0.000 2.823 30 T HA 0.572 4.922 4.350 0.000 0.000 0.279 30 T C 0.021 174.453 174.700 -0.446 0.000 0.998 30 T CA 0.165 62.067 62.100 -0.331 0.000 0.994 30 T CB 1.170 69.991 68.868 -0.078 0.000 0.960 30 T HN 1.085 nan 8.240 nan 0.000 0.448 31 G N 2.501 111.200 108.800 -0.168 0.000 2.615 31 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 31 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 31 G C -0.520 174.431 174.900 0.085 0.000 1.339 31 G CA -0.771 44.310 45.100 -0.032 0.000 0.884 31 G HN 0.779 nan 8.290 nan 0.000 0.559 32 F N 0.915 120.879 119.950 0.024 0.000 2.608 32 F HA 0.478 5.005 4.527 0.000 0.000 0.380 32 F C 1.359 177.247 175.800 0.146 0.000 1.083 32 F CA -0.120 57.903 58.000 0.038 0.000 1.266 32 F CB 0.203 39.174 39.000 -0.049 0.000 1.076 32 F HN 0.404 nan 8.300 nan 0.000 0.574 33 I N 7.325 127.503 120.570 -0.653 0.000 2.347 33 I HA 0.177 4.347 4.170 0.000 0.000 0.294 33 I C 0.511 176.221 176.117 -0.677 0.000 1.090 33 I CA -0.315 60.599 61.300 -0.643 0.000 1.314 33 I CB 0.030 37.640 38.000 -0.650 0.000 1.423 33 I HN 0.701 nan 8.210 nan 0.000 0.503 34 A N 6.280 128.940 122.820 -0.267 0.000 2.425 34 A HA 0.229 4.549 4.320 0.000 0.000 0.249 34 A C 0.451 177.907 177.584 -0.214 0.000 1.084 34 A CA -0.105 51.938 52.037 0.010 0.000 0.781 34 A CB 0.074 19.197 19.000 0.205 0.000 1.019 34 A HN 0.745 nan 8.150 nan 0.000 0.490 35 H N 0.586 119.728 119.070 0.119 0.000 2.674 35 H HA 0.273 4.829 4.556 0.000 0.000 0.274 35 H C 0.169 175.548 175.328 0.085 0.000 1.121 35 H CA 0.768 56.851 56.048 0.058 0.000 1.132 35 H CB 0.307 30.096 29.762 0.045 0.000 1.606 35 H HN 0.819 nan 8.280 nan 0.000 0.558 36 S N -0.540 115.284 115.700 0.208 0.000 2.752 36 S HA 0.093 4.563 4.470 0.000 0.000 0.284 36 S C 0.167 174.834 174.600 0.111 0.000 1.189 36 S CA -0.615 57.700 58.200 0.191 0.000 0.835 36 S CB 1.661 65.060 63.200 0.331 0.000 1.192 36 S HN 0.042 nan 8.310 nan 0.000 0.506 37 D N -0.266 120.168 120.400 0.057 0.000 2.363 37 D HA 0.239 4.879 4.640 0.000 0.000 0.226 37 D C 1.425 177.623 176.300 -0.170 0.000 1.020 37 D CA 0.797 54.773 54.000 -0.040 0.000 0.892 37 D CB -0.924 39.842 40.800 -0.056 0.000 0.900 37 D HN 1.585 nan 8.370 nan 0.000 0.531 38 G N 0.566 109.263 108.800 -0.171 0.000 2.153 38 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 38 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 38 G C -0.160 174.476 174.900 -0.441 0.000 0.994 38 G CA 0.143 44.963 45.100 -0.466 0.000 0.698 38 G HN 0.523 nan 8.290 nan 0.000 0.521 39 D N 0.898 121.037 120.400 -0.435 0.000 2.367 39 D HA 0.312 4.952 4.640 0.000 0.000 0.255 39 D C 2.016 178.041 176.300 -0.459 0.000 1.300 39 D CA 0.408 54.163 54.000 -0.409 0.000 0.959 39 D CB 0.747 41.321 40.800 -0.377 0.000 1.064 39 D HN 0.561 nan 8.370 nan 0.000 0.509 40 V N 2.802 122.582 119.914 -0.223 0.000 2.626 40 V HA -0.095 4.025 4.120 0.000 0.000 0.252 40 V C 2.059 178.092 176.094 -0.102 0.000 1.067 40 V CA 1.442 63.669 62.300 -0.123 0.000 1.081 40 V CB -0.763 31.012 31.823 -0.081 0.000 0.686 40 V HN 0.428 nan 8.190 nan 0.000 0.468 41 A N 0.993 123.748 122.820 -0.108 0.000 1.873 41 A HA 0.052 4.372 4.320 0.000 0.000 0.215 41 A C 2.238 179.785 177.584 -0.062 0.000 1.186 41 A CA 1.989 53.983 52.037 -0.071 0.000 0.616 41 A CB -0.602 18.362 19.000 -0.060 0.000 0.823 41 A HN 0.552 nan 8.150 nan 0.000 0.442 42 L N -1.468 119.695 121.223 -0.100 0.000 2.156 42 L HA -0.108 4.232 4.340 0.000 0.000 0.208 42 L C 2.561 179.458 176.870 0.045 0.000 1.095 42 L CA 0.902 55.712 54.840 -0.050 0.000 0.770 42 L CB -0.770 41.243 42.059 -0.076 0.000 0.914 42 L HN 0.409 nan 8.230 nan 0.000 0.439 43 H N 0.200 119.249 119.070 -0.036 0.000 2.357 43 H HA -0.008 4.548 4.556 0.000 0.000 0.301 43 H C 2.316 177.616 175.328 -0.047 0.000 1.082 43 H CA 1.169 57.196 56.048 -0.035 0.000 1.342 43 H CB -0.265 29.471 29.762 -0.043 0.000 1.389 43 H HN 0.271 nan 8.280 nan 0.000 0.511 44 A N 0.908 123.764 122.820 0.061 0.000 1.902 44 A HA -0.126 4.194 4.320 0.000 0.000 0.217 44 A C 2.491 180.065 177.584 -0.017 0.000 1.181 44 A CA 1.486 53.515 52.037 -0.013 0.000 0.623 44 A CB -0.835 18.132 19.000 -0.056 0.000 0.818 44 A HN 0.311 nan 8.150 nan 0.000 0.443 45 L N -0.171 121.050 121.223 -0.004 0.000 2.046 45 L HA -0.122 4.218 4.340 0.000 0.000 0.208 45 L C 2.465 179.344 176.870 0.015 0.000 1.077 45 L CA 2.827 57.665 54.840 -0.003 0.000 0.747 45 L CB -1.099 40.959 42.059 -0.002 0.000 0.896 45 L HN 0.378 nan 8.230 nan 0.000 0.432 46 T N -0.479 114.098 114.554 0.038 0.000 2.684 46 T HA -0.183 4.167 4.350 0.000 0.000 0.267 46 T C 1.525 176.237 174.700 0.019 0.000 1.036 46 T CA 1.613 63.738 62.100 0.042 0.000 1.148 46 T CB -0.394 68.515 68.868 0.067 0.000 0.863 46 T HN 0.390 nan 8.240 nan 0.000 0.436 47 D N 1.105 121.512 120.400 0.013 0.000 2.144 47 D HA -0.013 4.627 4.640 0.000 0.000 0.199 47 D C 2.307 178.611 176.300 0.007 0.000 0.984 47 D CA 1.202 55.206 54.000 0.007 0.000 0.834 47 D CB -0.391 40.418 40.800 0.015 0.000 0.955 47 D HN 0.417 nan 8.370 nan 0.000 0.465 48 A N 0.373 123.189 122.820 -0.007 0.000 1.930 48 A HA -0.079 4.241 4.320 0.000 0.000 0.217 48 A C 2.362 179.944 177.584 -0.004 0.000 1.175 48 A CA 0.656 52.689 52.037 -0.006 0.000 0.627 48 A CB -0.519 18.463 19.000 -0.030 0.000 0.815 48 A HN 0.177 nan 8.150 nan 0.000 0.443 49 I N -0.447 120.125 120.570 0.003 0.000 2.202 49 I HA -0.222 3.948 4.170 0.000 0.000 0.242 49 I C 2.324 178.429 176.117 -0.020 0.000 1.091 49 I CA 1.034 62.338 61.300 0.007 0.000 1.368 49 I CB -0.240 37.792 38.000 0.055 0.000 1.058 49 I HN 0.279 nan 8.210 nan 0.000 0.410 50 L N 0.165 121.381 121.223 -0.012 0.000 2.093 50 L HA -0.093 4.247 4.340 0.000 0.000 0.208 50 L C 2.635 179.486 176.870 -0.032 0.000 1.085 50 L CA 1.413 56.237 54.840 -0.026 0.000 0.755 50 L CB -1.046 40.999 42.059 -0.023 0.000 0.904 50 L HN 0.302 nan 8.230 nan 0.000 0.435 51 G N -0.425 108.366 108.800 -0.016 0.000 2.432 51 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 51 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 51 G C 1.736 176.617 174.900 -0.032 0.000 1.135 51 G CA 0.759 45.855 45.100 -0.007 0.000 0.767 51 G HN 0.458 nan 8.290 nan 0.000 0.550 52 A N 0.732 123.515 122.820 -0.062 0.000 1.968 52 A HA 0.457 4.777 4.320 0.000 0.000 0.217 52 A C 2.499 179.964 177.584 -0.199 0.000 1.169 52 A CA 1.788 53.756 52.037 -0.114 0.000 0.638 52 A CB -0.304 18.616 19.000 -0.134 0.000 0.812 52 A HN 0.709 nan 8.150 nan 0.000 0.446 53 A N -1.833 120.865 122.820 -0.203 0.000 2.275 53 A HA 0.534 4.854 4.320 0.000 0.000 0.212 53 A C 1.305 178.850 177.584 -0.066 0.000 1.201 53 A CA 1.014 52.923 52.037 -0.213 0.000 0.843 53 A CB -0.796 18.102 19.000 -0.170 0.000 0.873 53 A HN 1.970 nan 8.150 nan 0.000 0.492 54 A N -1.226 121.563 122.820 -0.052 0.000 2.869 54 A HA -0.143 4.177 4.320 0.000 0.000 0.280 54 A C 0.636 178.212 177.584 -0.013 0.000 1.458 54 A CA 1.049 53.074 52.037 -0.021 0.000 0.776 54 A CB -2.379 16.617 19.000 -0.006 0.000 1.028 54 A HN 0.627 nan 8.150 nan 0.000 0.547 55 L N -1.230 119.981 121.223 -0.021 0.000 2.685 55 L HA 0.447 4.787 4.340 0.000 0.000 0.233 55 L C 1.799 178.656 176.870 -0.022 0.000 1.173 55 L CA 0.606 55.433 54.840 -0.021 0.000 0.961 55 L CB -0.386 41.656 42.059 -0.028 0.000 1.217 55 L HN 1.432 nan 8.230 nan 0.000 0.478 56 G N 1.640 110.431 108.800 -0.015 0.000 2.833 56 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 56 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 56 G C -0.488 174.407 174.900 -0.008 0.000 1.412 56 G CA 0.188 45.281 45.100 -0.011 0.000 0.986 56 G HN 0.538 nan 8.290 nan 0.000 0.556 57 D N -1.852 118.537 120.400 -0.018 0.000 2.692 57 D HA 0.553 5.193 4.640 0.000 0.000 0.303 57 D C 1.005 177.282 176.300 -0.039 0.000 1.278 57 D CA -0.106 53.884 54.000 -0.018 0.000 0.852 57 D CB 0.507 41.303 40.800 -0.006 0.000 1.375 57 D HN 0.890 nan 8.370 nan 0.000 0.453 58 I N -0.017 120.525 120.570 -0.047 0.000 2.530 58 I HA -0.011 4.159 4.170 0.000 0.000 0.257 58 I C 1.491 177.562 176.117 -0.077 0.000 1.179 58 I CA 1.418 62.675 61.300 -0.071 0.000 1.440 58 I CB -0.200 37.739 38.000 -0.101 0.000 1.087 58 I HN 0.626 nan 8.210 nan 0.000 0.440 59 G N 0.635 109.398 108.800 -0.062 0.000 3.332 59 G HA2 0.007 3.967 3.960 0.000 0.000 0.242 59 G HA3 0.007 3.967 3.960 0.000 0.000 0.242 59 G C 0.909 175.784 174.900 -0.042 0.000 1.276 59 G CA -0.100 44.971 45.100 -0.048 0.000 0.988 59 G HN 0.426 nan 8.290 nan 0.000 0.517 60 K N -0.608 119.757 120.400 -0.059 0.000 2.554 60 K HA 0.283 4.603 4.320 0.000 0.000 0.211 60 K C 1.462 177.999 176.600 -0.105 0.000 1.226 60 K CA -0.263 55.988 56.287 -0.060 0.000 1.025 60 K CB 0.456 32.926 32.500 -0.051 0.000 1.021 60 K HN 0.182 nan 8.250 nan 0.000 0.600 61 L N 0.027 121.155 121.223 -0.159 0.000 1.982 61 L HA 0.062 4.402 4.340 0.000 0.000 0.206 61 L C 0.261 176.869 176.870 -0.436 0.000 1.078 61 L CA 1.360 55.983 54.840 -0.361 0.000 0.749 61 L CB -0.081 41.708 42.059 -0.450 0.000 0.894 61 L HN 0.022 nan 8.230 nan 0.000 0.436 62 F N 1.631 121.577 119.950 -0.006 0.000 2.307 62 F HA 0.352 4.879 4.527 0.000 0.000 0.369 62 F C -1.175 174.616 175.800 -0.014 0.000 1.076 62 F CA -2.582 55.414 58.000 -0.006 0.000 1.149 62 F CB -0.480 38.519 39.000 -0.002 0.000 1.410 62 F HN 0.075 nan 8.300 nan 0.000 0.481 72 A N -0.344 122.514 122.820 0.064 0.000 2.251 72 A HA 0.189 4.509 4.320 0.000 0.000 0.209 72 A C 0.173 177.789 177.584 0.053 0.000 1.187 72 A CA 0.702 52.775 52.037 0.060 0.000 0.823 72 A CB 0.112 19.132 19.000 0.033 0.000 0.846 72 A HN 0.326 nan 8.150 nan 0.000 0.486 73 D N -1.219 119.219 120.400 0.064 0.000 2.505 73 D HA 0.404 5.044 4.640 0.000 0.000 0.250 73 D C 0.539 176.892 176.300 0.089 0.000 1.164 73 D CA -0.184 53.848 54.000 0.052 0.000 0.870 73 D CB 1.485 42.306 40.800 0.035 0.000 1.160 73 D HN -0.054 nan 8.370 nan 0.000 0.549 74 S N 2.691 118.432 115.700 0.068 0.000 2.447 74 S HA -0.089 4.381 4.470 0.000 0.000 0.233 74 S C 1.757 176.406 174.600 0.082 0.000 1.006 74 S CA 0.702 58.961 58.200 0.098 0.000 0.957 74 S CB 0.142 63.302 63.200 -0.067 0.000 0.773 74 S HN 0.508 nan 8.310 nan 0.000 0.507 75 R N 0.666 121.196 120.500 0.050 0.000 2.115 75 R HA 0.014 4.354 4.340 0.000 0.000 0.226 75 R C 2.648 178.999 176.300 0.085 0.000 1.100 75 R CA 1.001 57.130 56.100 0.048 0.000 0.980 75 R CB -0.606 29.709 30.300 0.024 0.000 0.875 75 R HN 0.453 nan 8.270 nan 0.000 0.445 76 G N 1.481 110.344 108.800 0.106 0.000 2.421 76 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 76 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 76 G C 1.451 176.488 174.900 0.227 0.000 1.171 76 G CA 0.409 45.602 45.100 0.156 0.000 0.775 76 G HN 0.105 nan 8.290 nan 0.000 0.543 77 L N -0.294 121.062 121.223 0.222 0.000 2.083 77 L HA -0.038 4.302 4.340 0.000 0.000 0.209 77 L C 2.700 179.635 176.870 0.107 0.000 1.083 77 L CA 0.519 55.469 54.840 0.185 0.000 0.752 77 L CB -0.476 41.688 42.059 0.175 0.000 0.899 77 L HN 0.220 nan 8.230 nan 0.000 0.433 78 L N -0.032 121.258 121.223 0.112 0.000 2.017 78 L HA -0.171 4.169 4.340 0.000 0.000 0.208 78 L C 2.756 179.696 176.870 0.116 0.000 1.073 78 L CA 1.682 56.578 54.840 0.092 0.000 0.745 78 L CB -0.467 41.631 42.059 0.065 0.000 0.894 78 L HN 0.066 nan 8.230 nan 0.000 0.432 79 R N -0.661 119.913 120.500 0.124 0.000 2.096 79 R HA -0.202 4.138 4.340 0.000 0.000 0.235 79 R C 2.189 178.593 176.300 0.174 0.000 1.127 79 R CA 1.372 57.570 56.100 0.162 0.000 0.968 79 R CB -0.319 30.064 30.300 0.137 0.000 0.861 79 R HN 0.401 nan 8.270 nan 0.000 0.440 80 E N 1.014 121.288 120.200 0.123 0.000 2.072 80 E HA -0.117 4.233 4.350 0.000 0.000 0.191 80 E C 1.750 178.340 176.600 -0.017 0.000 0.985 80 E CA 1.598 58.017 56.400 0.031 0.000 0.801 80 E CB -0.146 29.483 29.700 -0.119 0.000 0.750 80 E HN 0.293 nan 8.360 nan 0.000 0.452 81 A N -0.126 122.701 122.820 0.012 0.000 1.933 81 A HA -0.119 4.201 4.320 0.000 0.000 0.218 81 A C 2.264 179.893 177.584 0.075 0.000 1.175 81 A CA 1.369 53.415 52.037 0.015 0.000 0.628 81 A CB -0.989 18.033 19.000 0.036 0.000 0.814 81 A HN 0.485 nan 8.150 nan 0.000 0.444 82 F N 0.154 120.103 119.950 -0.002 0.000 2.186 82 F HA -0.107 4.420 4.527 0.000 0.000 0.299 82 F C 2.383 178.196 175.800 0.020 0.000 1.090 82 F CA 1.678 59.686 58.000 0.014 0.000 1.307 82 F CB -0.091 38.921 39.000 0.021 0.000 1.019 82 F HN 0.178 nan 8.300 nan 0.000 0.489 83 R N 0.325 120.787 120.500 -0.063 0.000 2.083 83 R HA -0.218 4.122 4.340 0.000 0.000 0.237 83 R C 2.247 178.445 176.300 -0.170 0.000 1.137 83 R CA 2.223 58.241 56.100 -0.137 0.000 0.951 83 R CB -0.391 29.903 30.300 -0.010 0.000 0.851 83 R HN 0.424 nan 8.270 nan 0.000 0.434 84 Q N -0.517 119.215 119.800 -0.113 0.000 2.119 84 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 84 Q C 2.129 178.081 176.000 -0.081 0.000 0.972 84 Q CA 1.404 57.153 55.803 -0.089 0.000 0.847 84 Q CB 0.040 28.734 28.738 -0.074 0.000 0.903 84 Q HN 0.248 nan 8.270 nan 0.000 0.433 85 V N 0.385 120.237 119.914 -0.104 0.000 2.548 85 V HA -0.246 3.874 4.120 0.000 0.000 0.249 85 V C 2.149 178.202 176.094 -0.068 0.000 1.055 85 V CA 1.872 64.154 62.300 -0.029 0.000 1.065 85 V CB -0.021 31.791 31.823 -0.019 0.000 0.681 85 V HN 0.316 nan 8.190 nan 0.000 0.462 86 Q N 0.404 120.007 119.800 -0.328 0.000 2.124 86 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 86 Q C 2.048 177.938 176.000 -0.184 0.000 0.977 86 Q CA 2.335 57.913 55.803 -0.375 0.000 0.850 86 Q CB -0.279 28.083 28.738 -0.627 0.000 0.901 86 Q HN 0.753 nan 8.270 nan 0.000 0.429 87 E N -0.208 119.909 120.200 -0.138 0.000 2.153 87 E HA -0.145 4.205 4.350 0.000 0.000 0.194 87 E C 1.235 177.791 176.600 -0.073 0.000 0.988 87 E CA 0.938 57.285 56.400 -0.088 0.000 0.811 87 E CB 0.043 29.705 29.700 -0.064 0.000 0.746 87 E HN 0.296 nan 8.360 nan 0.000 0.466 88 K N -0.315 120.060 120.400 -0.042 0.000 2.505 88 K HA 0.062 4.382 4.320 0.000 0.000 0.192 88 K C 0.699 177.154 176.600 -0.241 0.000 1.025 88 K CA 0.468 56.728 56.287 -0.044 0.000 1.086 88 K CB 0.610 33.189 32.500 0.132 0.000 0.840 88 K HN 0.216 nan 8.250 nan 0.000 0.514 89 G N 1.086 109.751 108.800 -0.224 0.000 2.137 89 G HA2 -0.277 3.683 3.960 0.000 0.000 0.237 89 G HA3 -0.277 3.683 3.960 0.000 0.000 0.237 89 G C -0.463 174.195 174.900 -0.403 0.000 1.002 89 G CA -0.173 44.743 45.100 -0.306 0.000 0.702 89 G HN 0.301 nan 8.290 nan 0.000 0.515 90 Y N 0.180 120.441 120.300 -0.065 0.000 2.457 90 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 90 Y C 0.711 176.599 175.900 -0.019 0.000 1.119 90 Y CA -0.390 57.691 58.100 -0.031 0.000 1.143 90 Y CB 1.701 40.148 38.460 -0.022 0.000 1.230 90 Y HN 0.338 nan 8.280 nan 0.000 0.469 91 K N 0.441 120.995 120.400 0.257 0.000 2.466 91 K HA 0.652 4.972 4.320 0.000 0.000 0.260 91 K C -1.727 175.041 176.600 0.281 0.000 1.011 91 K CA -1.036 55.422 56.287 0.285 0.000 0.871 91 K CB 1.670 34.290 32.500 0.201 0.000 1.404 91 K HN 0.373 nan 8.250 nan 0.000 0.450 92 I N 2.195 122.934 120.570 0.281 0.000 2.471 92 I HA 0.115 4.285 4.170 0.000 0.000 0.286 92 I C 1.197 177.374 176.117 0.099 0.000 1.079 92 I CA 0.483 61.878 61.300 0.158 0.000 1.398 92 I CB 1.209 39.251 38.000 0.070 0.000 1.403 92 I HN 0.976 nan 8.210 nan 0.000 0.530 93 G N 5.871 114.718 108.800 0.078 0.000 2.557 93 G HA2 0.031 3.991 3.960 0.000 0.000 0.213 93 G HA3 0.031 3.991 3.960 0.000 0.000 0.213 93 G C 0.293 175.215 174.900 0.037 0.000 1.221 93 G CA 0.343 45.477 45.100 0.057 0.000 0.832 93 G HN 0.672 nan 8.290 nan 0.000 0.556 94 N N -1.371 117.346 118.700 0.029 0.000 3.043 94 N HA 0.352 5.092 4.740 0.000 0.000 0.243 94 N C -1.402 174.116 175.510 0.012 0.000 1.347 94 N CA -0.164 52.895 53.050 0.016 0.000 0.896 94 N CB 2.020 40.515 38.487 0.014 0.000 1.501 94 N HN 0.653 nan 8.380 nan 0.000 0.504 95 V N -1.978 117.938 119.914 0.004 0.000 2.823 95 V HA 0.764 4.884 4.120 0.000 0.000 0.312 95 V C -1.290 174.804 176.094 0.000 0.000 1.072 95 V CA -0.609 61.692 62.300 0.001 0.000 0.937 95 V CB 1.835 33.654 31.823 -0.006 0.000 1.013 95 V HN 0.836 nan 8.190 nan 0.000 0.430 96 D N 2.176 122.577 120.400 0.002 0.000 2.788 96 D HA 0.667 5.307 4.640 0.000 0.000 0.247 96 D C -1.389 174.912 176.300 0.001 0.000 1.236 96 D CA -0.150 53.852 54.000 0.004 0.000 0.898 96 D CB 1.823 42.629 40.800 0.011 0.000 1.401 96 D HN 0.600 nan 8.370 nan 0.000 0.549 97 I N 2.084 122.653 120.570 -0.000 0.000 2.404 97 I HA 0.360 4.530 4.170 0.000 0.000 0.293 97 I C 0.121 176.242 176.117 0.007 0.000 0.992 97 I CA -0.295 61.003 61.300 -0.002 0.000 1.149 97 I CB 2.286 40.281 38.000 -0.009 0.000 1.315 97 I HN 0.219 nan 8.210 nan 0.000 0.446 98 T N 6.843 121.406 114.554 0.014 0.000 2.912 98 T HA 0.557 4.907 4.350 0.000 0.000 0.326 98 T C 0.007 174.723 174.700 0.026 0.000 1.080 98 T CA -0.288 61.826 62.100 0.024 0.000 1.000 98 T CB 0.079 68.969 68.868 0.037 0.000 1.008 98 T HN 0.214 nan 8.240 nan 0.000 0.473 99 I N 3.797 124.377 120.570 0.017 0.000 2.416 99 I HA 0.316 4.486 4.170 0.000 0.000 0.288 99 I C 0.080 176.209 176.117 0.019 0.000 1.051 99 I CA -0.323 60.985 61.300 0.013 0.000 1.375 99 I CB 0.692 38.699 38.000 0.010 0.000 1.407 99 I HN 0.487 nan 8.210 nan 0.000 0.516 100 I N 6.972 127.553 120.570 0.019 0.000 2.359 100 I HA 0.632 4.802 4.170 0.000 0.000 0.284 100 I C -0.017 176.099 176.117 -0.001 0.000 1.018 100 I CA -0.148 61.156 61.300 0.008 0.000 1.173 100 I CB 0.967 38.975 38.000 0.012 0.000 1.326 100 I HN 0.636 nan 8.210 nan 0.000 0.462 101 A N 4.611 127.437 122.820 0.009 0.000 2.574 101 A HA 0.560 4.880 4.320 0.000 0.000 0.297 101 A C -0.783 176.822 177.584 0.034 0.000 1.062 101 A CA -0.597 51.461 52.037 0.034 0.000 0.686 101 A CB 1.780 20.823 19.000 0.071 0.000 1.285 101 A HN 0.496 nan 8.150 nan 0.000 0.403 102 Q N 0.815 120.645 119.800 0.050 0.000 3.247 102 Q HA 0.598 4.938 4.340 0.000 0.000 0.326 102 Q C -0.213 175.822 176.000 0.058 0.000 1.402 102 Q CA 0.697 56.526 55.803 0.044 0.000 0.994 102 Q CB -0.264 28.502 28.738 0.047 0.000 1.647 102 Q HN 1.101 nan 8.270 nan 0.000 0.523 103 A N 1.573 124.423 122.820 0.050 0.000 2.469 103 A HA 0.835 5.155 4.320 0.000 0.000 0.299 103 A C -2.151 175.455 177.584 0.037 0.000 1.098 103 A CA -0.977 51.088 52.037 0.047 0.000 0.737 103 A CB 1.101 20.135 19.000 0.058 0.000 1.312 103 A HN 0.487 nan 8.150 nan 0.000 0.414 104 P HA 0.357 nan 4.420 nan 0.000 0.189 104 P C 0.795 178.118 177.300 0.037 0.000 1.123 104 P CA 0.843 63.961 63.100 0.030 0.000 0.859 104 P CB -0.341 31.374 31.700 0.024 0.000 0.717 108 P HA -0.050 nan 4.420 nan 0.000 0.225 108 P C 0.423 177.530 177.300 -0.322 0.000 1.148 108 P CA 1.177 64.136 63.100 -0.234 0.000 0.779 108 P CB 0.082 31.582 31.700 -0.334 0.000 0.780 109 H N -2.352 116.715 119.070 -0.006 0.000 2.648 109 H HA 0.248 4.804 4.556 0.000 0.000 0.265 109 H C 1.933 177.255 175.328 -0.010 0.000 0.961 109 H CA 0.075 56.119 56.048 -0.008 0.000 1.185 109 H CB 0.176 29.934 29.762 -0.008 0.000 1.449 109 H HN 0.176 nan 8.280 nan 0.000 0.523 110 I N 1.009 121.628 120.570 0.081 0.000 2.208 110 I HA -0.256 3.914 4.170 0.000 0.000 0.245 110 I C 1.881 178.013 176.117 0.025 0.000 1.097 110 I CA 1.323 62.650 61.300 0.046 0.000 1.363 110 I CB -0.007 38.009 38.000 0.026 0.000 1.051 110 I HN 0.057 nan 8.210 nan 0.000 0.413 111 D N 1.242 121.648 120.400 0.011 0.000 2.144 111 D HA -0.028 4.612 4.640 0.000 0.000 0.199 111 D C 1.258 177.563 176.300 0.007 0.000 0.984 111 D CA 0.909 54.910 54.000 0.002 0.000 0.834 111 D CB -0.253 40.542 40.800 -0.008 0.000 0.955 111 D HN 0.298 nan 8.370 nan 0.000 0.465 115 A N 1.939 124.751 122.820 -0.014 0.000 1.898 115 A HA -0.109 4.211 4.320 0.000 0.000 0.216 115 A C 1.801 179.371 177.584 -0.024 0.000 1.181 115 A CA 1.440 53.467 52.037 -0.018 0.000 0.620 115 A CB -0.259 18.735 19.000 -0.010 0.000 0.819 115 A HN 0.153 nan 8.150 nan 0.000 0.442 116 K N -0.580 119.808 120.400 -0.019 0.000 2.097 116 K HA -0.023 4.297 4.320 0.000 0.000 0.205 116 K C 1.792 178.370 176.600 -0.036 0.000 1.050 116 K CA 1.416 57.689 56.287 -0.023 0.000 0.938 116 K CB -0.318 32.172 32.500 -0.017 0.000 0.718 116 K HN 0.538 nan 8.250 nan 0.000 0.442 117 I N 0.853 121.399 120.570 -0.040 0.000 2.252 117 I HA -0.231 3.939 4.170 0.000 0.000 0.245 117 I C 2.414 178.480 176.117 -0.084 0.000 1.102 117 I CA 0.958 62.225 61.300 -0.055 0.000 1.385 117 I CB -0.309 37.664 38.000 -0.044 0.000 1.064 117 I HN 0.107 nan 8.210 nan 0.000 0.414 118 A N -0.072 122.706 122.820 -0.071 0.000 2.019 118 A HA -0.241 4.079 4.320 0.000 0.000 0.219 118 A C 2.279 179.801 177.584 -0.103 0.000 1.164 118 A CA 1.708 53.694 52.037 -0.085 0.000 0.644 118 A CB -0.527 18.440 19.000 -0.055 0.000 0.805 118 A HN 0.489 nan 8.150 nan 0.000 0.449 119 E N -0.297 119.855 120.200 -0.080 0.000 2.051 119 E HA -0.150 4.200 4.350 0.000 0.000 0.189 119 E C 0.915 177.454 176.600 -0.101 0.000 0.979 119 E CA 1.002 57.359 56.400 -0.071 0.000 0.803 119 E CB -0.017 29.659 29.700 -0.039 0.000 0.761 119 E HN 0.521 nan 8.360 nan 0.000 0.451 120 D N 0.189 120.526 120.400 -0.105 0.000 2.312 120 D HA -0.069 4.571 4.640 0.000 0.000 0.211 120 D C 1.449 177.568 176.300 -0.302 0.000 0.964 120 D CA 0.628 54.561 54.000 -0.112 0.000 0.877 120 D CB 0.264 41.035 40.800 -0.048 0.000 0.924 120 D HN 0.266 nan 8.370 nan 0.000 0.515 121 L N 0.037 120.997 121.223 -0.438 0.000 2.667 121 L HA 0.125 4.465 4.340 0.000 0.000 0.232 121 L C 0.071 176.358 176.870 -0.972 0.000 1.138 121 L CA -0.002 54.285 54.840 -0.922 0.000 0.921 121 L CB -0.013 41.748 42.059 -0.497 0.000 1.180 121 L HN -0.154 nan 8.230 nan 0.000 0.487 122 Q N 0.391 119.897 119.800 -0.490 0.000 2.439 122 Q HA -0.235 4.105 4.340 0.000 0.000 0.325 122 Q C -0.047 175.863 176.000 -0.150 0.000 1.372 122 Q CA 0.650 56.318 55.803 -0.225 0.000 0.909 122 Q CB -1.927 26.765 28.738 -0.076 0.000 1.167 122 Q HN 0.735 nan 8.270 nan 0.000 0.418 123 C N -3.257 115.955 119.300 -0.146 0.000 3.308 123 C HA 0.789 5.249 4.460 0.000 0.000 0.360 123 C C -0.143 174.814 174.990 -0.055 0.000 1.695 123 C CA -0.979 57.993 59.018 -0.078 0.000 1.366 123 C CB 1.807 29.496 27.740 -0.085 0.000 2.121 123 C HN 0.413 nan 8.230 nan 0.000 0.442 124 D N -0.467 119.914 120.400 -0.032 0.000 2.253 124 D HA 0.305 4.945 4.640 0.000 0.000 0.249 124 D C 0.719 177.002 176.300 -0.027 0.000 1.049 124 D CA -0.812 53.174 54.000 -0.024 0.000 0.929 124 D CB 1.059 41.852 40.800 -0.011 0.000 1.176 124 D HN 0.656 nan 8.370 nan 0.000 0.437 125 I N 1.614 122.170 120.570 -0.023 0.000 2.567 125 I HA -0.141 4.029 4.170 0.000 0.000 0.257 125 I C 1.685 177.792 176.117 -0.015 0.000 1.184 125 I CA 0.910 62.198 61.300 -0.021 0.000 1.451 125 I CB 0.132 38.122 38.000 -0.017 0.000 1.089 125 I HN 0.486 nan 8.210 nan 0.000 0.441 126 E N 0.799 120.993 120.200 -0.011 0.000 2.338 126 E HA -0.225 4.125 4.350 0.000 0.000 0.197 126 E C 1.484 178.081 176.600 -0.005 0.000 1.007 126 E CA 0.988 57.384 56.400 -0.006 0.000 0.849 126 E CB 0.120 29.818 29.700 -0.003 0.000 0.774 126 E HN 0.661 nan 8.360 nan 0.000 0.506 127 Q N -0.366 119.429 119.800 -0.009 0.000 2.319 127 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 127 Q C -0.508 175.485 176.000 -0.011 0.000 0.896 127 Q CA -0.139 55.660 55.803 -0.006 0.000 0.942 127 Q CB 1.485 30.219 28.738 -0.007 0.000 1.083 127 Q HN -0.065 nan 8.270 nan 0.000 0.510 128 V N 1.392 121.297 119.914 -0.014 0.000 2.444 128 V HA 0.320 4.440 4.120 0.000 0.000 0.294 128 V C -0.881 175.207 176.094 -0.010 0.000 1.022 128 V CA -0.953 61.337 62.300 -0.016 0.000 0.850 128 V CB 1.699 33.506 31.823 -0.026 0.000 0.992 128 V HN 0.127 nan 8.190 nan 0.000 0.426 129 N N 3.258 121.955 118.700 -0.006 0.000 2.284 129 N HA 0.738 5.478 4.740 0.000 0.000 0.300 129 N C -1.484 174.025 175.510 -0.002 0.000 1.047 129 N CA -0.329 52.720 53.050 -0.002 0.000 0.821 129 N CB 2.156 40.644 38.487 0.001 0.000 1.337 129 N HN 0.376 nan 8.380 nan 0.000 0.482 130 V N 3.296 123.211 119.914 0.000 0.000 2.525 130 V HA 0.479 4.599 4.120 0.000 0.000 0.299 130 V C -0.603 175.495 176.094 0.007 0.000 1.034 130 V CA -0.728 61.573 62.300 0.002 0.000 0.863 130 V CB 1.480 33.304 31.823 0.002 0.000 0.999 130 V HN 0.794 nan 8.190 nan 0.000 0.423 131 K N 3.791 124.196 120.400 0.009 0.000 2.444 131 K HA 0.992 5.312 4.320 0.000 0.000 0.252 131 K C -1.056 175.552 176.600 0.014 0.000 0.993 131 K CA -0.858 55.436 56.287 0.011 0.000 0.847 131 K CB 2.917 35.423 32.500 0.011 0.000 1.340 131 K HN 0.707 nan 8.250 nan 0.000 0.446 132 A N 0.881 123.711 122.820 0.016 0.000 2.393 132 A HA 0.658 4.978 4.320 0.000 0.000 0.306 132 A C -1.061 176.533 177.584 0.015 0.000 1.050 132 A CA -0.619 51.429 52.037 0.018 0.000 0.724 132 A CB 2.121 21.134 19.000 0.023 0.000 1.248 132 A HN 0.739 nan 8.150 nan 0.000 0.424 133 T N -0.036 114.526 114.554 0.014 0.000 2.841 133 T HA 0.812 5.162 4.350 0.000 0.000 0.296 133 T C -0.175 174.527 174.700 0.003 0.000 1.166 133 T CA 0.362 62.467 62.100 0.008 0.000 1.007 133 T CB 1.695 70.567 68.868 0.007 0.000 1.253 133 T HN 1.563 nan 8.240 nan 0.000 0.511 134 T N -1.331 113.222 114.554 -0.003 0.000 2.926 134 T HA 0.552 4.902 4.350 0.000 0.000 0.289 134 T C 0.774 175.459 174.700 -0.026 0.000 1.054 134 T CA -0.026 62.067 62.100 -0.012 0.000 1.015 134 T CB 1.250 70.115 68.868 -0.005 0.000 1.167 134 T HN 0.693 nan 8.240 nan 0.000 0.526 135 T N -1.960 112.568 114.554 -0.044 0.000 3.223 135 T HA 0.305 4.655 4.350 0.000 0.000 0.259 135 T C 0.158 174.835 174.700 -0.039 0.000 1.015 135 T CA -0.399 61.668 62.100 -0.055 0.000 0.908 135 T CB -0.951 67.856 68.868 -0.101 0.000 1.054 135 T HN 0.880 nan 8.240 nan 0.000 0.567 136 E N 2.089 122.275 120.200 -0.024 0.000 2.228 136 E HA -0.222 4.128 4.350 0.000 0.000 0.213 136 E C -0.108 176.484 176.600 -0.013 0.000 1.282 136 E CA 0.099 56.490 56.400 -0.014 0.000 0.707 136 E CB -0.893 28.799 29.700 -0.012 0.000 1.150 136 E HN 0.398 nan 8.360 nan 0.000 0.362 137 K N -2.964 117.428 120.400 -0.013 0.000 3.472 137 K HA -0.214 4.106 4.320 0.000 0.000 0.315 137 K C 0.171 176.763 176.600 -0.013 0.000 1.320 137 K CA 1.333 57.617 56.287 -0.007 0.000 0.962 137 K CB -1.717 30.784 32.500 0.002 0.000 1.251 137 K HN 0.457 nan 8.250 nan 0.000 0.443 138 L N 0.260 121.465 121.223 -0.030 0.000 2.352 138 L HA 0.636 4.976 4.340 0.000 0.000 0.269 138 L C 1.375 178.205 176.870 -0.067 0.000 1.034 138 L CA 0.157 54.976 54.840 -0.034 0.000 0.806 138 L CB 1.438 43.477 42.059 -0.033 0.000 1.244 138 L HN 0.374 nan 8.230 nan 0.000 0.447 139 G N 1.036 109.809 108.800 -0.046 0.000 2.750 139 G HA2 -0.339 3.621 3.960 0.000 0.000 0.228 139 G HA3 -0.339 3.621 3.960 0.000 0.000 0.228 139 G C 0.038 174.915 174.900 -0.039 0.000 1.367 139 G CA 0.415 45.475 45.100 -0.067 0.000 0.871 139 G HN 0.832 nan 8.290 nan 0.000 0.560 140 F N -0.556 119.391 119.950 -0.005 0.000 2.234 140 F HA 0.076 4.603 4.527 0.000 0.000 0.299 140 F C 2.704 178.482 175.800 -0.035 0.000 1.087 140 F CA 2.193 60.178 58.000 -0.026 0.000 1.340 140 F CB -1.328 37.643 39.000 -0.049 0.000 1.031 140 F HN 0.801 nan 8.300 nan 0.000 0.500 141 T N -2.145 112.141 114.554 -0.447 0.000 2.857 141 T HA 0.095 4.445 4.350 0.000 0.000 0.266 141 T C 2.256 176.914 174.700 -0.070 0.000 1.048 141 T CA 0.887 62.865 62.100 -0.204 0.000 1.139 141 T CB -1.345 67.339 68.868 -0.307 0.000 0.874 141 T HN 0.378 nan 8.240 nan 0.000 0.455 142 G N 1.312 110.051 108.800 -0.102 0.000 2.432 142 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 142 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 142 G C 1.798 176.707 174.900 0.015 0.000 1.135 142 G CA 0.035 45.114 45.100 -0.035 0.000 0.767 142 G HN 0.505 nan 8.290 nan 0.000 0.550 143 R N -0.039 120.483 120.500 0.036 0.000 2.310 143 R HA 0.119 4.459 4.340 0.000 0.000 0.202 143 R C 0.418 176.780 176.300 0.103 0.000 0.933 143 R CA 0.147 56.286 56.100 0.066 0.000 1.054 143 R CB 0.039 30.384 30.300 0.074 0.000 0.985 143 R HN 0.418 nan 8.270 nan 0.000 0.489 144 Q N -0.293 119.582 119.800 0.125 0.000 2.478 144 Q HA -0.225 4.115 4.340 0.000 0.000 0.286 144 Q C -0.251 175.932 176.000 0.305 0.000 1.299 144 Q CA 0.808 56.748 55.803 0.229 0.000 0.826 144 Q CB -1.399 27.459 28.738 0.199 0.000 1.199 144 Q HN 0.516 nan 8.270 nan 0.000 0.451 145 E N -0.499 119.798 120.200 0.161 0.000 2.452 145 E HA 0.245 4.595 4.350 0.000 0.000 0.197 145 E C 0.982 177.356 176.600 -0.376 0.000 1.022 145 E CA 0.595 57.034 56.400 0.065 0.000 0.890 145 E CB 0.785 30.520 29.700 0.058 0.000 0.918 145 E HN 0.527 nan 8.360 nan 0.000 0.496 146 G N 0.945 109.403 108.800 -0.569 0.000 2.340 146 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 146 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 146 G C -1.650 172.994 174.900 -0.427 0.000 1.291 146 G CA -0.797 43.611 45.100 -1.152 0.000 0.841 146 G HN 0.102 nan 8.290 nan 0.000 0.500 147 I N -2.961 117.464 120.570 -0.243 0.000 3.074 147 I HA 0.966 5.136 4.170 0.000 0.000 0.310 147 I C -0.166 175.971 176.117 0.034 0.000 1.153 147 I CA -1.372 59.929 61.300 0.002 0.000 0.993 147 I CB 2.072 40.127 38.000 0.092 0.000 1.237 147 I HN 1.219 nan 8.210 nan 0.000 0.443 148 A N 2.130 124.962 122.820 0.019 0.000 2.532 148 A HA 0.889 5.209 4.320 0.000 0.000 0.290 148 A C -1.531 176.016 177.584 -0.062 0.000 1.143 148 A CA -0.610 51.397 52.037 -0.049 0.000 0.728 148 A CB 1.768 20.796 19.000 0.047 0.000 1.317 148 A HN 1.032 nan 8.150 nan 0.000 0.414 149 C N -0.035 119.176 119.300 -0.148 0.000 2.891 149 C HA 0.758 5.218 4.460 0.000 0.000 0.342 149 C C -1.034 173.957 174.990 0.003 0.000 1.126 149 C CA -0.209 58.776 59.018 -0.055 0.000 1.322 149 C CB 1.042 28.740 27.740 -0.070 0.000 1.763 149 C HN 1.067 nan 8.230 nan 0.000 0.491 150 E N 2.399 122.653 120.200 0.089 0.000 2.195 150 E HA 0.837 5.187 4.350 0.000 0.000 0.271 150 E C -0.706 175.890 176.600 -0.006 0.000 0.923 150 E CA -0.168 56.305 56.400 0.122 0.000 0.790 150 E CB 1.825 31.629 29.700 0.173 0.000 1.155 150 E HN 1.077 nan 8.360 nan 0.000 0.402 151 A N 2.600 125.350 122.820 -0.117 0.000 2.520 151 A HA 0.684 5.004 4.320 0.000 0.000 0.298 151 A C -1.259 176.254 177.584 -0.117 0.000 1.051 151 A CA -0.465 51.515 52.037 -0.095 0.000 0.690 151 A CB 1.260 20.214 19.000 -0.077 0.000 1.281 151 A HN 0.715 nan 8.150 nan 0.000 0.402 152 V N -1.652 118.245 119.914 -0.029 0.000 2.962 152 V HA 1.034 5.154 4.120 0.000 0.000 0.313 152 V C -0.167 175.932 176.094 0.007 0.000 1.099 152 V CA -0.338 61.968 62.300 0.011 0.000 0.971 152 V CB 1.295 33.148 31.823 0.050 0.000 1.028 152 V HN 2.337 nan 8.190 nan 0.000 0.430 153 A N 3.141 125.969 122.820 0.013 0.000 2.549 153 A HA 0.885 5.205 4.320 0.000 0.000 0.297 153 A C -1.673 175.914 177.584 0.005 0.000 1.061 153 A CA -0.584 51.457 52.037 0.008 0.000 0.690 153 A CB 1.892 20.894 19.000 0.003 0.000 1.287 153 A HN 1.478 nan 8.150 nan 0.000 0.402 154 L N 2.274 123.503 121.223 0.010 0.000 2.343 154 L HA 0.648 4.988 4.340 0.000 0.000 0.278 154 L C -1.157 175.723 176.870 0.017 0.000 0.996 154 L CA -0.192 54.653 54.840 0.009 0.000 0.831 154 L CB 1.051 43.122 42.059 0.020 0.000 1.232 154 L HN 0.663 nan 8.230 nan 0.000 0.413 155 L N 5.733 126.949 121.223 -0.012 0.000 2.322 155 L HA 0.588 4.928 4.340 0.000 0.000 0.279 155 L C -0.526 176.412 176.870 0.113 0.000 1.036 155 L CA -0.577 54.273 54.840 0.016 0.000 0.807 155 L CB 1.784 43.733 42.059 -0.183 0.000 1.226 155 L HN 0.512 nan 8.230 nan 0.000 0.433 156 I N 1.769 122.464 120.570 0.209 0.000 2.608 156 I HA 0.347 4.517 4.170 0.000 0.000 0.295 156 I C -0.104 176.163 176.117 0.250 0.000 1.049 156 I CA -1.010 60.416 61.300 0.209 0.000 1.063 156 I CB 2.190 40.262 38.000 0.121 0.000 1.248 156 I HN 0.478 nan 8.210 nan 0.000 0.424 157 R N 4.609 125.204 120.500 0.157 0.000 2.483 157 R HA 0.017 4.357 4.340 0.000 0.000 0.329 157 R C -0.162 176.128 176.300 -0.016 0.000 0.961 157 R CA 0.590 56.671 56.100 -0.031 0.000 1.041 157 R CB -0.042 30.222 30.300 -0.060 0.000 0.930 157 R HN 0.551 nan 8.270 nan 0.000 0.413 158 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 158 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 158 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481