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 2d16_1_D DATA FIRST_RESID 2 DATA SEQUENCE VRIEVIDIEK PEGVEVIIGQ GNFSIFTVDD LARALLTAVP GIKFGIAMNE DATA SEQUENCE AKPQLTRYTG NDPELEALAA KNAVKIGAGH VFVILMKNAY PINVLNTIKN DATA SEQUENCE HPAVAMIYGA SENPFQVIVA ETELGRAVIG VVDGKAANKI ETDEQKKERR DATA SEQUENCE ELVEKIGYKI D 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.004 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 R N 3.663 124.160 120.500 -0.005 0.000 2.491 3 R HA 0.601 4.940 4.340 -0.001 0.000 0.283 3 R C -0.844 175.450 176.300 -0.010 0.000 1.072 3 R CA -0.038 56.058 56.100 -0.007 0.000 1.048 3 R CB 0.773 31.070 30.300 -0.006 0.000 0.983 3 R HN 0.563 nan 8.270 nan 0.000 0.450 4 I N 2.634 123.197 120.570 -0.012 0.000 2.466 4 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 4 I C -0.286 175.820 176.117 -0.019 0.000 1.026 4 I CA -0.443 60.846 61.300 -0.017 0.000 1.078 4 I CB 2.105 40.094 38.000 -0.018 0.000 1.249 4 I HN 0.467 nan 8.210 nan 0.000 0.429 5 E N 4.687 124.873 120.200 -0.023 0.000 2.227 5 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 5 E C -1.341 175.242 176.600 -0.029 0.000 0.907 5 E CA -0.859 55.528 56.400 -0.022 0.000 0.786 5 E CB 3.263 32.951 29.700 -0.019 0.000 1.191 5 E HN 0.214 nan 8.360 nan 0.000 0.411 6 V N 3.863 123.761 119.914 -0.027 0.000 2.350 6 V HA 0.352 4.471 4.120 -0.001 0.000 0.285 6 V C -0.341 175.740 176.094 -0.023 0.000 1.014 6 V CA -0.508 61.773 62.300 -0.032 0.000 0.831 6 V CB 0.831 32.634 31.823 -0.033 0.000 1.000 6 V HN 0.547 nan 8.190 nan 0.000 0.433 7 I N 4.067 124.625 120.570 -0.020 0.000 2.321 7 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 7 I C -0.213 175.912 176.117 0.014 0.000 0.998 7 I CA -0.451 60.846 61.300 -0.004 0.000 1.227 7 I CB 1.358 39.356 38.000 -0.003 0.000 1.368 7 I HN 0.497 nan 8.210 nan 0.000 0.466 8 D N 7.098 127.508 120.400 0.017 0.000 2.312 8 D HA 0.221 4.860 4.640 -0.001 0.000 0.252 8 D C 0.170 176.504 176.300 0.056 0.000 1.150 8 D CA -0.177 53.844 54.000 0.035 0.000 0.870 8 D CB 1.775 42.589 40.800 0.022 0.000 1.153 8 D HN 0.189 nan 8.370 nan 0.000 0.457 9 I N 2.040 122.674 120.570 0.106 0.000 2.533 9 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 9 I C 1.013 177.165 176.117 0.060 0.000 1.109 9 I CA 0.213 61.570 61.300 0.095 0.000 1.412 9 I CB 0.218 38.305 38.000 0.145 0.000 1.396 9 I HN 0.322 nan 8.210 nan 0.000 0.543 10 E N 8.305 128.522 120.200 0.029 0.000 2.130 10 E HA 0.361 4.710 4.350 -0.001 0.000 0.284 10 E C -0.854 175.752 176.600 0.011 0.000 1.018 10 E CA -0.534 55.876 56.400 0.018 0.000 0.817 10 E CB 0.700 30.403 29.700 0.005 0.000 1.078 10 E HN 0.639 nan 8.360 nan 0.000 0.396 11 K N 3.696 124.106 120.400 0.016 0.000 2.557 11 K HA 0.481 4.801 4.320 -0.001 0.000 0.261 11 K C -2.856 173.753 176.600 0.015 0.000 0.932 11 K CA -1.561 54.732 56.287 0.010 0.000 0.829 11 K CB 1.312 33.816 32.500 0.007 0.000 1.358 11 K HN 0.208 nan 8.250 nan 0.000 0.430 12 P HA 0.013 nan 4.420 nan 0.000 0.272 12 P C -0.770 176.543 177.300 0.022 0.000 1.240 12 P CA -0.282 62.826 63.100 0.014 0.000 0.791 12 P CB 0.714 32.419 31.700 0.009 0.000 0.978 13 E N -0.263 119.951 120.200 0.024 0.000 2.452 13 E HA 0.207 4.556 4.350 -0.001 0.000 0.261 13 E C 1.034 177.656 176.600 0.036 0.000 0.987 13 E CA 0.804 57.223 56.400 0.032 0.000 0.926 13 E CB -0.460 29.257 29.700 0.029 0.000 0.934 13 E HN 0.769 nan 8.360 nan 0.000 0.452 14 G N 2.686 111.515 108.800 0.048 0.000 2.253 14 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 14 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 14 G C 0.172 175.106 174.900 0.056 0.000 0.998 14 G CA 0.111 45.246 45.100 0.060 0.000 0.621 14 G HN 0.546 nan 8.290 nan 0.000 0.524 15 V N 2.279 122.217 119.914 0.039 0.000 2.583 15 V HA 0.440 4.559 4.120 -0.001 0.000 0.287 15 V C 0.356 176.467 176.094 0.028 0.000 1.051 15 V CA -0.436 61.881 62.300 0.028 0.000 1.010 15 V CB 1.629 33.462 31.823 0.017 0.000 0.988 15 V HN 0.325 nan 8.190 nan 0.000 0.478 16 E N 2.952 123.166 120.200 0.024 0.000 2.216 16 E HA 0.446 4.796 4.350 -0.001 0.000 0.279 16 E C -0.692 175.881 176.600 -0.045 0.000 0.997 16 E CA -0.331 56.075 56.400 0.011 0.000 0.817 16 E CB 2.367 32.093 29.700 0.042 0.000 1.096 16 E HN 0.390 nan 8.360 nan 0.000 0.393 17 V N 4.355 124.189 119.914 -0.134 0.000 2.628 17 V HA 0.553 4.672 4.120 -0.001 0.000 0.306 17 V C -0.832 175.095 176.094 -0.277 0.000 1.045 17 V CA -0.629 61.532 62.300 -0.232 0.000 0.905 17 V CB 1.303 32.885 31.823 -0.400 0.000 0.997 17 V HN 0.541 nan 8.190 nan 0.000 0.436 18 I N 6.875 127.339 120.570 -0.178 0.000 2.534 18 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 18 I C -1.103 174.960 176.117 -0.090 0.000 1.077 18 I CA -0.535 60.702 61.300 -0.105 0.000 1.051 18 I CB 1.992 40.001 38.000 0.014 0.000 1.234 18 I HN 0.353 nan 8.210 nan 0.000 0.425 19 I N 4.530 125.036 120.570 -0.108 0.000 2.474 19 I HA 0.734 4.903 4.170 -0.001 0.000 0.294 19 I C 0.435 176.430 176.117 -0.202 0.000 1.005 19 I CA -0.237 60.988 61.300 -0.124 0.000 1.113 19 I CB 1.436 39.433 38.000 -0.004 0.000 1.289 19 I HN 0.690 nan 8.210 nan 0.000 0.436 20 G N 4.159 112.461 108.800 -0.830 0.000 2.766 20 G HA2 0.566 4.525 3.960 -0.001 0.000 0.288 20 G HA3 0.566 4.525 3.960 -0.001 0.000 0.288 20 G C -1.703 172.692 174.900 -0.841 0.000 1.408 20 G CA -0.346 44.079 45.100 -1.125 0.000 0.852 20 G HN 0.418 nan 8.290 nan 0.000 0.487 21 Q N -0.724 118.843 119.800 -0.388 0.000 2.330 21 Q HA 0.679 5.018 4.340 -0.001 0.000 0.269 21 Q C 0.101 176.246 176.000 0.243 0.000 1.022 21 Q CA -0.074 55.740 55.803 0.019 0.000 0.796 21 Q CB 1.575 30.288 28.738 -0.042 0.000 1.271 21 Q HN 0.917 nan 8.270 nan 0.000 0.450 22 G N 2.380 111.381 108.800 0.334 0.000 3.247 22 G HA2 0.519 4.478 3.960 -0.001 0.000 0.199 22 G HA3 0.519 4.478 3.960 -0.001 0.000 0.199 22 G C -1.269 173.564 174.900 -0.113 0.000 1.172 22 G CA -0.494 44.735 45.100 0.215 0.000 0.844 22 G HN 0.670 nan 8.290 nan 0.000 0.619 23 N N -1.874 116.709 118.700 -0.195 0.000 2.598 23 N HA 0.296 5.036 4.740 -0.001 0.000 0.263 23 N C -0.945 174.562 175.510 -0.004 0.000 1.254 23 N CA -0.508 52.231 53.050 -0.517 0.000 0.863 23 N CB 1.733 40.088 38.487 -0.220 0.000 1.586 23 N HN 0.845 nan 8.380 nan 0.000 0.491 24 F N 2.069 121.976 119.950 -0.071 0.000 2.905 24 F HA -0.228 4.298 4.527 -0.001 0.000 0.291 24 F C 0.874 176.799 175.800 0.209 0.000 1.002 24 F CA 0.777 58.865 58.000 0.147 0.000 0.978 24 F CB -2.234 36.824 39.000 0.097 0.000 1.036 24 F HN 0.469 nan 8.300 nan 0.000 0.820 25 S N 1.494 117.430 115.700 0.393 0.000 2.381 25 S HA -0.270 4.199 4.470 -0.001 0.000 0.230 25 S C 2.218 176.844 174.600 0.044 0.000 1.052 25 S CA 2.185 60.516 58.200 0.217 0.000 1.068 25 S CB -0.435 62.929 63.200 0.273 0.000 0.918 25 S HN 0.803 nan 8.310 nan 0.000 0.448 26 I N -1.069 119.529 120.570 0.046 0.000 2.335 26 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 26 I C 2.156 178.142 176.117 -0.219 0.000 1.129 26 I CA 1.687 62.957 61.300 -0.051 0.000 1.402 26 I CB -0.460 37.565 38.000 0.042 0.000 1.069 26 I HN 0.240 nan 8.210 nan 0.000 0.424 27 F N 2.395 121.925 119.950 -0.700 0.000 2.188 27 F HA -0.024 4.503 4.527 -0.001 0.000 0.289 27 F C 2.403 177.965 175.800 -0.397 0.000 1.082 27 F CA 1.825 59.385 58.000 -0.734 0.000 1.282 27 F CB -0.549 37.548 39.000 -1.504 0.000 1.060 27 F HN -0.102 nan 8.300 nan 0.000 0.493 28 T N 0.387 114.785 114.554 -0.260 0.000 2.788 28 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 28 T C 2.162 176.643 174.700 -0.366 0.000 1.044 28 T CA 1.450 63.389 62.100 -0.269 0.000 1.139 28 T CB -0.740 68.076 68.868 -0.086 0.000 0.867 28 T HN 0.237 nan 8.240 nan 0.000 0.454 29 V N 1.748 121.517 119.914 -0.242 0.000 2.332 29 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 29 V C 2.014 177.984 176.094 -0.207 0.000 1.055 29 V CA 2.125 64.320 62.300 -0.175 0.000 1.038 29 V CB -0.447 31.331 31.823 -0.076 0.000 0.651 29 V HN 0.368 nan 8.190 nan 0.000 0.450 30 D N -0.638 119.595 120.400 -0.278 0.000 2.137 30 D HA -0.103 4.536 4.640 -0.001 0.000 0.202 30 D C 1.890 178.002 176.300 -0.313 0.000 0.970 30 D CA 1.585 55.428 54.000 -0.262 0.000 0.837 30 D CB -0.308 40.325 40.800 -0.278 0.000 0.981 30 D HN 0.573 nan 8.370 nan 0.000 0.475 31 D N -0.508 119.575 120.400 -0.529 0.000 2.117 31 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 31 D C 1.866 178.021 176.300 -0.242 0.000 0.982 31 D CA 0.395 54.124 54.000 -0.452 0.000 0.828 31 D CB 0.056 40.377 40.800 -0.798 0.000 0.967 31 D HN -0.023 nan 8.370 nan 0.000 0.464 32 L N 0.192 121.169 121.223 -0.411 0.000 2.141 32 L HA 0.125 4.464 4.340 -0.001 0.000 0.209 32 L C 2.043 178.753 176.870 -0.266 0.000 1.094 32 L CA 1.607 56.177 54.840 -0.451 0.000 0.763 32 L CB -0.944 40.695 42.059 -0.700 0.000 0.908 32 L HN 0.060 nan 8.230 nan 0.000 0.437 33 A N -0.411 122.313 122.820 -0.159 0.000 1.877 33 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 33 A C 2.424 180.044 177.584 0.060 0.000 1.186 33 A CA 1.681 53.751 52.037 0.054 0.000 0.620 33 A CB -0.500 18.633 19.000 0.223 0.000 0.822 33 A HN 0.458 nan 8.150 nan 0.000 0.443 34 R N -0.595 119.900 120.500 -0.009 0.000 2.091 34 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 34 R C 2.482 178.769 176.300 -0.021 0.000 1.136 34 R CA 1.235 57.334 56.100 -0.002 0.000 0.959 34 R CB -0.490 29.787 30.300 -0.038 0.000 0.856 34 R HN 0.529 nan 8.270 nan 0.000 0.437 35 A N 1.300 124.090 122.820 -0.050 0.000 1.902 35 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 35 A C 2.193 179.718 177.584 -0.099 0.000 1.181 35 A CA 1.110 53.122 52.037 -0.043 0.000 0.623 35 A CB -0.549 18.455 19.000 0.008 0.000 0.818 35 A HN 0.185 nan 8.150 nan 0.000 0.443 36 L N -0.589 120.509 121.223 -0.210 0.000 2.079 36 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 36 L C 2.453 179.205 176.870 -0.197 0.000 1.081 36 L CA 1.020 55.660 54.840 -0.334 0.000 0.752 36 L CB -0.533 41.033 42.059 -0.821 0.000 0.896 36 L HN 0.390 nan 8.230 nan 0.000 0.433 37 L N -0.426 120.758 121.223 -0.065 0.000 2.191 37 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 37 L C 2.658 179.533 176.870 0.007 0.000 1.103 37 L CA 1.734 56.602 54.840 0.046 0.000 0.769 37 L CB -0.821 41.298 42.059 0.101 0.000 0.908 37 L HN 0.475 nan 8.230 nan 0.000 0.438 38 T N -3.821 110.724 114.554 -0.016 0.000 3.088 38 T HA 0.101 4.450 4.350 -0.001 0.000 0.259 38 T C 1.797 176.487 174.700 -0.016 0.000 1.122 38 T CA 0.603 62.697 62.100 -0.011 0.000 1.095 38 T CB 0.099 68.961 68.868 -0.010 0.000 0.930 38 T HN 0.264 nan 8.240 nan 0.000 0.508 39 A N 1.089 123.889 122.820 -0.034 0.000 1.872 39 A HA 0.461 4.780 4.320 -0.001 0.000 0.214 39 A C 0.966 178.540 177.584 -0.016 0.000 1.187 39 A CA 0.678 52.698 52.037 -0.029 0.000 0.614 39 A CB -0.078 18.890 19.000 -0.053 0.000 0.826 39 A HN 0.464 nan 8.150 nan 0.000 0.442 40 V N 0.246 120.149 119.914 -0.019 0.000 2.711 40 V HA 0.330 4.450 4.120 -0.001 0.000 0.304 40 V C -2.945 173.147 176.094 -0.004 0.000 1.097 40 V CA -1.607 60.686 62.300 -0.012 0.000 0.906 40 V CB 1.880 33.688 31.823 -0.025 0.000 1.015 40 V HN 0.123 nan 8.190 nan 0.000 0.427 41 P HA 0.328 nan 4.420 nan 0.000 0.268 41 P C 0.954 178.255 177.300 0.002 0.000 1.204 41 P CA 1.306 64.408 63.100 0.004 0.000 0.768 41 P CB 0.786 32.487 31.700 0.001 0.000 0.842 42 G N 2.875 111.682 108.800 0.011 0.000 2.176 42 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 42 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 42 G C 0.295 175.207 174.900 0.020 0.000 0.979 42 G CA -0.214 44.891 45.100 0.008 0.000 0.641 42 G HN 0.631 nan 8.290 nan 0.000 0.530 43 I N 0.909 121.504 120.570 0.041 0.000 2.775 43 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 43 I C -0.160 176.055 176.117 0.163 0.000 1.203 43 I CA 0.215 61.562 61.300 0.079 0.000 1.433 43 I CB 0.284 38.329 38.000 0.075 0.000 1.354 43 I HN -0.109 nan 8.210 nan 0.000 0.579 44 K N 8.635 129.121 120.400 0.143 0.000 2.292 44 K HA 0.524 4.843 4.320 -0.001 0.000 0.257 44 K C -0.972 175.742 176.600 0.191 0.000 0.940 44 K CA -0.376 55.968 56.287 0.094 0.000 0.811 44 K CB 1.909 34.415 32.500 0.010 0.000 1.120 44 K HN 0.586 nan 8.250 nan 0.000 0.428 45 F N -1.884 118.052 119.950 -0.023 0.000 2.817 45 F HA 0.717 5.243 4.527 -0.001 0.000 0.317 45 F C -0.744 175.054 175.800 -0.003 0.000 1.168 45 F CA -1.244 56.745 58.000 -0.017 0.000 0.911 45 F CB 1.308 40.295 39.000 -0.021 0.000 1.337 45 F HN 0.405 nan 8.300 nan 0.000 0.464 46 G N 1.027 109.919 108.800 0.153 0.000 2.591 46 G HA2 0.673 4.632 3.960 -0.001 0.000 0.306 46 G HA3 0.673 4.632 3.960 -0.001 0.000 0.306 46 G C -2.326 172.743 174.900 0.282 0.000 1.334 46 G CA -1.019 44.134 45.100 0.088 0.000 0.981 46 G HN 1.082 nan 8.290 nan 0.000 0.491 47 I N 1.071 121.802 120.570 0.268 0.000 2.569 47 I HA 0.774 4.943 4.170 -0.001 0.000 0.290 47 I C -0.546 175.695 176.117 0.206 0.000 1.088 47 I CA -0.977 60.470 61.300 0.245 0.000 1.047 47 I CB 2.010 40.154 38.000 0.239 0.000 1.237 47 I HN 0.720 nan 8.210 nan 0.000 0.421 48 A N 7.969 130.905 122.820 0.193 0.000 2.435 48 A HA 0.877 5.197 4.320 -0.001 0.000 0.304 48 A C -1.269 176.436 177.584 0.201 0.000 1.064 48 A CA -0.672 51.483 52.037 0.197 0.000 0.727 48 A CB 1.961 21.050 19.000 0.149 0.000 1.284 48 A HN 0.803 nan 8.150 nan 0.000 0.415 49 M N 2.032 121.743 119.600 0.185 0.000 2.371 49 M HA 0.357 4.837 4.480 -0.001 0.000 0.287 49 M C -1.708 174.696 176.300 0.173 0.000 1.149 49 M CA -0.598 54.828 55.300 0.210 0.000 0.929 49 M CB 1.835 34.553 32.600 0.197 0.000 1.683 49 M HN 0.746 nan 8.290 nan 0.000 0.470 50 N N 3.384 122.188 118.700 0.174 0.000 2.472 50 N HA 0.192 4.932 4.740 -0.001 0.000 0.277 50 N C -1.280 174.296 175.510 0.110 0.000 1.081 50 N CA -0.138 52.985 53.050 0.122 0.000 0.973 50 N CB 1.368 39.908 38.487 0.090 0.000 1.105 50 N HN 0.619 nan 8.380 nan 0.000 0.470 51 E N 1.207 121.450 120.200 0.071 0.000 2.113 51 E HA 0.421 4.771 4.350 -0.001 0.000 0.273 51 E C 0.232 176.821 176.600 -0.018 0.000 0.924 51 E CA -0.681 55.741 56.400 0.037 0.000 0.764 51 E CB 1.019 30.767 29.700 0.079 0.000 1.104 51 E HN 0.606 nan 8.360 nan 0.000 0.406 52 A N 5.680 128.438 122.820 -0.103 0.000 1.845 52 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 52 A C 1.799 179.365 177.584 -0.030 0.000 1.195 52 A CA 1.515 53.505 52.037 -0.080 0.000 0.616 52 A CB -0.224 18.694 19.000 -0.136 0.000 0.832 52 A HN 0.716 nan 8.150 nan 0.000 0.443 53 K N -0.590 119.798 120.400 -0.019 0.000 2.032 53 K HA -0.093 4.226 4.320 -0.001 0.000 0.209 53 K C -0.817 175.790 176.600 0.012 0.000 1.048 53 K CA 1.553 57.842 56.287 0.002 0.000 0.927 53 K CB -0.875 31.633 32.500 0.014 0.000 0.712 53 K HN 0.513 nan 8.250 nan 0.000 0.441 54 P HA 0.002 nan 4.420 nan 0.000 0.255 54 P C -0.972 176.341 177.300 0.022 0.000 1.248 54 P CA 0.360 63.474 63.100 0.024 0.000 0.807 54 P CB 0.373 32.092 31.700 0.032 0.000 1.150 55 Q N -0.187 119.623 119.800 0.016 0.000 2.452 55 Q HA -0.146 4.193 4.340 -0.001 0.000 0.318 55 Q C -0.639 175.377 176.000 0.028 0.000 1.386 55 Q CA 0.342 56.155 55.803 0.016 0.000 0.872 55 Q CB -1.886 26.859 28.738 0.013 0.000 1.151 55 Q HN 0.438 nan 8.270 nan 0.000 0.417 56 L N -0.225 121.020 121.223 0.038 0.000 2.346 56 L HA 0.512 4.851 4.340 -0.001 0.000 0.274 56 L C 0.378 177.289 176.870 0.069 0.000 1.007 56 L CA -0.764 54.107 54.840 0.052 0.000 0.818 56 L CB 2.091 44.182 42.059 0.053 0.000 1.284 56 L HN -0.092 nan 8.230 nan 0.000 0.424 57 T N 3.029 117.634 114.554 0.085 0.000 2.733 57 T HA 0.395 4.745 4.350 -0.001 0.000 0.294 57 T C -0.054 174.744 174.700 0.163 0.000 0.956 57 T CA -0.683 61.484 62.100 0.111 0.000 0.987 57 T CB 0.335 69.260 68.868 0.094 0.000 0.920 57 T HN 0.284 nan 8.240 nan 0.000 0.470 58 R N 2.801 123.390 120.500 0.148 0.000 2.500 58 R HA 0.597 4.936 4.340 -0.001 0.000 0.277 58 R C -0.586 175.838 176.300 0.206 0.000 1.026 58 R CA -0.657 55.517 56.100 0.123 0.000 1.058 58 R CB 0.836 31.165 30.300 0.049 0.000 1.078 58 R HN 0.825 nan 8.270 nan 0.000 0.509 59 Y N -3.135 117.169 120.300 0.006 0.000 2.656 59 Y HA 0.642 5.191 4.550 -0.001 0.000 0.334 59 Y C -0.688 175.201 175.900 -0.019 0.000 1.179 59 Y CA -0.828 57.273 58.100 0.003 0.000 1.050 59 Y CB 1.753 40.217 38.460 0.008 0.000 1.308 59 Y HN 0.693 nan 8.280 nan 0.000 0.456 60 T N -0.119 114.484 114.554 0.082 0.000 2.658 60 T HA 0.742 5.091 4.350 -0.001 0.000 0.306 60 T C -0.544 174.154 174.700 -0.003 0.000 1.544 60 T CA 0.135 62.212 62.100 -0.038 0.000 0.991 60 T CB 0.885 69.690 68.868 -0.106 0.000 1.774 60 T HN 2.327 nan 8.240 nan 0.000 0.479 61 G N 1.252 109.954 108.800 -0.163 0.000 2.302 61 G HA2 0.270 4.229 3.960 -0.001 0.000 0.264 61 G HA3 0.270 4.229 3.960 -0.001 0.000 0.264 61 G C -1.356 173.225 174.900 -0.532 0.000 1.335 61 G CA 0.472 45.240 45.100 -0.554 0.000 0.982 61 G HN 1.485 nan 8.290 nan 0.000 0.473 62 N N -0.016 118.271 118.700 -0.688 0.000 2.387 62 N HA 0.393 5.132 4.740 -0.001 0.000 0.259 62 N C -0.847 174.509 175.510 -0.258 0.000 1.369 62 N CA 0.347 53.171 53.050 -0.378 0.000 0.867 62 N CB 1.312 39.600 38.487 -0.331 0.000 1.341 62 N HN 0.638 nan 8.380 nan 0.000 0.495 63 D N -0.232 120.029 120.400 -0.232 0.000 2.470 63 D HA 0.360 4.999 4.640 -0.001 0.000 0.233 63 D C -2.146 174.102 176.300 -0.087 0.000 1.372 63 D CA -1.411 52.510 54.000 -0.133 0.000 0.994 63 D CB 2.196 42.925 40.800 -0.119 0.000 1.377 63 D HN -0.228 nan 8.370 nan 0.000 0.586 64 P HA -0.219 nan 4.420 nan 0.000 0.215 64 P C 1.016 178.293 177.300 -0.037 0.000 1.163 64 P CA 1.084 64.167 63.100 -0.028 0.000 0.894 64 P CB 0.325 32.011 31.700 -0.023 0.000 0.791 65 E N -0.439 119.737 120.200 -0.040 0.000 2.072 65 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 65 E C 1.895 178.468 176.600 -0.046 0.000 0.985 65 E CA 1.121 57.496 56.400 -0.042 0.000 0.801 65 E CB -1.163 28.519 29.700 -0.031 0.000 0.750 65 E HN 0.116 nan 8.360 nan 0.000 0.452 66 L N 0.289 121.488 121.223 -0.040 0.000 2.201 66 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 66 L C 2.336 179.187 176.870 -0.031 0.000 1.105 66 L CA 1.275 56.099 54.840 -0.026 0.000 0.775 66 L CB -0.374 41.679 42.059 -0.010 0.000 0.913 66 L HN 0.204 nan 8.230 nan 0.000 0.440 67 E N 0.329 120.502 120.200 -0.045 0.000 2.047 67 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 67 E C 2.366 178.848 176.600 -0.196 0.000 0.987 67 E CA 1.098 57.478 56.400 -0.033 0.000 0.799 67 E CB -0.140 29.603 29.700 0.072 0.000 0.752 67 E HN 0.471 nan 8.360 nan 0.000 0.449 68 A N 1.228 123.929 122.820 -0.197 0.000 1.902 68 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 68 A C 2.186 179.659 177.584 -0.185 0.000 1.181 68 A CA 1.122 53.005 52.037 -0.256 0.000 0.623 68 A CB -0.626 18.283 19.000 -0.152 0.000 0.818 68 A HN 0.133 nan 8.150 nan 0.000 0.443 69 L N -1.037 120.121 121.223 -0.109 0.000 2.109 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 69 L C 3.094 179.928 176.870 -0.060 0.000 1.086 69 L CA 0.889 55.687 54.840 -0.070 0.000 0.760 69 L CB -0.525 41.510 42.059 -0.040 0.000 0.910 69 L HN 0.450 nan 8.230 nan 0.000 0.437 70 A N 0.141 122.931 122.820 -0.051 0.000 1.902 70 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 70 A C 2.522 180.089 177.584 -0.029 0.000 1.181 70 A CA 1.727 53.758 52.037 -0.010 0.000 0.623 70 A CB -0.644 18.383 19.000 0.044 0.000 0.818 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 A N -0.175 122.576 122.820 -0.115 0.000 1.898 71 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 71 A C 2.139 179.669 177.584 -0.090 0.000 1.181 71 A CA 1.979 53.934 52.037 -0.137 0.000 0.620 71 A CB -0.449 18.293 19.000 -0.429 0.000 0.819 71 A HN 0.578 nan 8.150 nan 0.000 0.442 72 K N -0.315 120.024 120.400 -0.102 0.000 2.026 72 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 72 K C 1.750 178.331 176.600 -0.031 0.000 1.048 72 K CA 1.569 57.818 56.287 -0.063 0.000 0.929 72 K CB -0.255 32.208 32.500 -0.062 0.000 0.713 72 K HN 0.438 nan 8.250 nan 0.000 0.439 73 N N 0.652 119.337 118.700 -0.024 0.000 2.120 73 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 73 N C 1.767 177.278 175.510 0.001 0.000 1.024 73 N CA 1.362 54.408 53.050 -0.007 0.000 0.852 73 N CB -0.244 38.240 38.487 -0.005 0.000 1.003 73 N HN 0.323 nan 8.380 nan 0.000 0.424 74 A N 0.745 123.571 122.820 0.009 0.000 1.902 74 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 74 A C 2.447 180.045 177.584 0.024 0.000 1.181 74 A CA 1.178 53.232 52.037 0.029 0.000 0.623 74 A CB -0.861 18.175 19.000 0.061 0.000 0.818 74 A HN 0.151 nan 8.150 nan 0.000 0.443 75 V N -0.101 119.822 119.914 0.015 0.000 2.548 75 V HA -0.154 3.965 4.120 -0.001 0.000 0.249 75 V C 2.258 178.355 176.094 0.006 0.000 1.055 75 V CA 2.099 64.408 62.300 0.014 0.000 1.065 75 V CB -0.506 31.323 31.823 0.009 0.000 0.681 75 V HN 0.423 nan 8.190 nan 0.000 0.462 76 K N -0.037 120.362 120.400 -0.000 0.000 2.097 76 K HA 0.008 4.327 4.320 -0.001 0.000 0.205 76 K C 1.950 178.547 176.600 -0.005 0.000 1.050 76 K CA 1.590 57.875 56.287 -0.003 0.000 0.938 76 K CB -0.434 32.063 32.500 -0.005 0.000 0.718 76 K HN 0.475 nan 8.250 nan 0.000 0.442 77 I N 0.045 120.613 120.570 -0.005 0.000 2.252 77 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 77 I C 1.877 177.988 176.117 -0.009 0.000 1.102 77 I CA 1.246 62.537 61.300 -0.015 0.000 1.385 77 I CB -0.432 37.554 38.000 -0.023 0.000 1.064 77 I HN 0.370 nan 8.210 nan 0.000 0.414 78 G N 0.896 109.699 108.800 0.005 0.000 2.623 78 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.241 78 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.241 78 G C 0.735 175.645 174.900 0.016 0.000 1.114 78 G CA 0.257 45.364 45.100 0.011 0.000 0.682 78 G HN 0.730 nan 8.290 nan 0.000 0.524 79 A N 1.289 124.115 122.820 0.010 0.000 2.591 79 A HA 0.487 4.806 4.320 -0.001 0.000 0.244 79 A C 1.378 178.989 177.584 0.045 0.000 1.031 79 A CA 1.283 53.333 52.037 0.021 0.000 0.767 79 A CB -0.149 18.859 19.000 0.013 0.000 0.942 79 A HN 2.039 nan 8.150 nan 0.000 0.514 80 G N 0.767 109.584 108.800 0.028 0.000 2.432 80 G HA2 0.348 4.307 3.960 -0.001 0.000 0.239 80 G HA3 0.348 4.307 3.960 -0.001 0.000 0.239 80 G C 0.382 175.347 174.900 0.108 0.000 1.291 80 G CA 0.686 45.783 45.100 -0.004 0.000 0.863 80 G HN 1.265 nan 8.290 nan 0.000 0.560 81 H N -1.639 117.507 119.070 0.127 0.000 3.211 81 H HA -0.208 4.347 4.556 -0.001 0.000 0.240 81 H C 0.495 175.945 175.328 0.204 0.000 1.148 81 H CA 0.243 56.392 56.048 0.169 0.000 1.160 81 H CB -1.223 28.633 29.762 0.158 0.000 1.232 81 H HN 0.358 nan 8.280 nan 0.000 0.321 82 V N 1.683 121.758 119.914 0.269 0.000 2.649 82 V HA 0.283 4.402 4.120 -0.001 0.000 0.292 82 V C 0.291 176.518 176.094 0.222 0.000 1.055 82 V CA 0.328 62.737 62.300 0.181 0.000 1.023 82 V CB 0.626 32.503 31.823 0.090 0.000 0.992 82 V HN 0.304 nan 8.190 nan 0.000 0.480 83 F N 3.255 123.286 119.950 0.135 0.000 2.563 83 F HA 0.898 5.425 4.527 -0.001 0.000 0.316 83 F C -0.823 175.021 175.800 0.073 0.000 1.076 83 F CA -1.263 56.789 58.000 0.087 0.000 0.921 83 F CB 1.591 40.621 39.000 0.050 0.000 1.209 83 F HN 0.145 nan 8.300 nan 0.000 0.462 84 V N 4.300 124.362 119.914 0.248 0.000 2.531 84 V HA 0.502 4.621 4.120 -0.001 0.000 0.301 84 V C -0.342 175.857 176.094 0.175 0.000 1.034 84 V CA -0.718 61.659 62.300 0.128 0.000 0.865 84 V CB 1.754 33.611 31.823 0.056 0.000 0.995 84 V HN 0.770 nan 8.190 nan 0.000 0.424 85 I N 5.552 126.204 120.570 0.136 0.000 2.433 85 I HA 0.525 4.694 4.170 -0.001 0.000 0.292 85 I C -0.870 175.283 176.117 0.059 0.000 1.001 85 I CA -0.502 60.873 61.300 0.125 0.000 1.119 85 I CB 1.926 39.988 38.000 0.104 0.000 1.289 85 I HN 0.322 nan 8.210 nan 0.000 0.438 86 L N 7.529 128.807 121.223 0.091 0.000 2.349 86 L HA 0.658 4.998 4.340 -0.001 0.000 0.278 86 L C -0.436 176.499 176.870 0.107 0.000 0.996 86 L CA -0.487 54.385 54.840 0.054 0.000 0.825 86 L CB 1.649 43.727 42.059 0.033 0.000 1.243 86 L HN 0.645 nan 8.230 nan 0.000 0.412 87 M N 2.893 122.536 119.600 0.073 0.000 2.664 87 M HA 0.744 5.224 4.480 -0.001 0.000 0.279 87 M C -1.708 174.613 176.300 0.035 0.000 1.275 87 M CA -0.814 54.544 55.300 0.096 0.000 0.829 87 M CB 2.986 35.632 32.600 0.078 0.000 1.727 87 M HN 0.447 nan 8.290 nan 0.000 0.459 88 K N -0.479 119.934 120.400 0.022 0.000 2.522 88 K HA 0.582 4.902 4.320 -0.001 0.000 0.275 88 K C -0.774 175.785 176.600 -0.069 0.000 1.006 88 K CA -0.858 55.410 56.287 -0.032 0.000 0.890 88 K CB 1.167 33.659 32.500 -0.014 0.000 1.475 88 K HN 0.873 nan 8.250 nan 0.000 0.441 89 N N -1.350 117.266 118.700 -0.139 0.000 2.782 89 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 89 N C -1.240 174.133 175.510 -0.228 0.000 1.101 89 N CA 1.460 54.415 53.050 -0.159 0.000 0.764 89 N CB -1.369 37.076 38.487 -0.069 0.000 1.122 89 N HN 0.904 nan 8.380 nan 0.000 0.561 90 A N -1.004 121.602 122.820 -0.358 0.000 2.590 90 A HA 0.672 4.991 4.320 -0.001 0.000 0.294 90 A C -1.628 175.706 177.584 -0.416 0.000 1.046 90 A CA -0.728 51.101 52.037 -0.346 0.000 0.684 90 A CB 0.951 19.869 19.000 -0.136 0.000 1.279 90 A HN 0.054 nan 8.150 nan 0.000 0.415 91 Y N 0.133 120.450 120.300 0.028 0.000 2.549 91 Y HA 0.549 5.099 4.550 -0.001 0.000 0.339 91 Y C -1.776 174.137 175.900 0.022 0.000 1.053 91 Y CA -2.146 55.973 58.100 0.032 0.000 1.105 91 Y CB 1.179 39.672 38.460 0.055 0.000 1.258 91 Y HN 0.450 nan 8.280 nan 0.000 0.478 92 P HA -0.197 nan 4.420 nan 0.000 0.216 92 P C 1.723 179.080 177.300 0.095 0.000 1.150 92 P CA 1.622 64.784 63.100 0.103 0.000 0.843 92 P CB 0.287 32.038 31.700 0.085 0.000 0.787 93 I N -0.953 119.688 120.570 0.119 0.000 2.700 93 I HA -0.241 3.928 4.170 -0.001 0.000 0.261 93 I C 0.974 177.151 176.117 0.100 0.000 1.219 93 I CA 1.570 62.925 61.300 0.091 0.000 1.463 93 I CB -0.217 37.830 38.000 0.078 0.000 1.092 93 I HN -0.025 nan 8.210 nan 0.000 0.452 94 N N -0.850 117.922 118.700 0.121 0.000 2.392 94 N HA -0.038 4.702 4.740 -0.001 0.000 0.177 94 N C 1.286 176.818 175.510 0.038 0.000 1.066 94 N CA 0.885 53.987 53.050 0.087 0.000 0.895 94 N CB 0.639 39.180 38.487 0.090 0.000 0.988 94 N HN 0.365 nan 8.380 nan 0.000 0.457 95 V N -3.062 116.868 119.914 0.027 0.000 3.485 95 V HA 0.270 4.389 4.120 -0.001 0.000 0.280 95 V C 1.418 177.512 176.094 -0.000 0.000 1.495 95 V CA -0.055 62.240 62.300 -0.008 0.000 1.018 95 V CB -0.426 31.367 31.823 -0.050 0.000 0.818 95 V HN 0.071 nan 8.190 nan 0.000 0.436 96 L N 1.107 122.343 121.223 0.022 0.000 2.042 96 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 96 L C 2.583 179.469 176.870 0.027 0.000 1.076 96 L CA 2.269 57.127 54.840 0.030 0.000 0.749 96 L CB -0.743 41.338 42.059 0.036 0.000 0.893 96 L HN 0.392 nan 8.230 nan 0.000 0.432 97 N N -0.762 117.951 118.700 0.022 0.000 2.244 97 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 97 N C 1.816 177.337 175.510 0.017 0.000 1.016 97 N CA 1.583 54.645 53.050 0.020 0.000 0.866 97 N CB -0.466 38.032 38.487 0.018 0.000 0.980 97 N HN 0.244 nan 8.380 nan 0.000 0.430 98 T N 1.399 115.957 114.554 0.007 0.000 2.746 98 T HA 0.001 4.350 4.350 -0.001 0.000 0.267 98 T C 2.032 176.740 174.700 0.013 0.000 1.039 98 T CA 0.761 62.861 62.100 0.000 0.000 1.142 98 T CB -0.133 68.718 68.868 -0.028 0.000 0.866 98 T HN 0.190 nan 8.240 nan 0.000 0.444 99 I N 0.531 121.103 120.570 0.003 0.000 2.202 99 I HA -0.129 4.040 4.170 -0.001 0.000 0.242 99 I C 2.492 178.646 176.117 0.061 0.000 1.091 99 I CA 1.274 62.579 61.300 0.008 0.000 1.368 99 I CB -0.292 37.727 38.000 0.031 0.000 1.058 99 I HN 0.151 nan 8.210 nan 0.000 0.410 100 K N 0.556 120.992 120.400 0.059 0.000 2.209 100 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 100 K C 1.810 178.443 176.600 0.055 0.000 1.048 100 K CA 1.070 57.393 56.287 0.059 0.000 0.940 100 K CB -0.297 32.227 32.500 0.040 0.000 0.729 100 K HN 0.338 nan 8.250 nan 0.000 0.451 101 N N 0.768 119.496 118.700 0.047 0.000 2.467 101 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 101 N C -0.086 175.442 175.510 0.030 0.000 1.106 101 N CA 0.177 53.245 53.050 0.029 0.000 0.892 101 N CB 0.185 38.681 38.487 0.015 0.000 0.969 101 N HN 0.218 nan 8.380 nan 0.000 0.454 102 H N 2.619 121.680 119.070 -0.016 0.000 2.803 102 H HA 0.077 4.633 4.556 -0.001 0.000 0.330 102 H C -1.414 173.920 175.328 0.009 0.000 1.057 102 H CA -0.984 55.055 56.048 -0.015 0.000 1.458 102 H CB 1.640 31.365 29.762 -0.062 0.000 1.470 102 H HN 0.161 nan 8.280 nan 0.000 0.560 103 P HA -0.089 nan 4.420 nan 0.000 0.225 103 P C 0.519 177.867 177.300 0.079 0.000 1.148 103 P CA 1.067 64.114 63.100 -0.088 0.000 0.779 103 P CB 0.271 31.878 31.700 -0.156 0.000 0.780 104 A N -0.635 122.381 122.820 0.327 0.000 2.430 104 A HA 0.318 4.637 4.320 -0.001 0.000 0.243 104 A C 0.652 178.354 177.584 0.197 0.000 1.254 104 A CA -0.091 52.119 52.037 0.289 0.000 0.914 104 A CB 0.127 19.368 19.000 0.403 0.000 0.998 104 A HN 0.023 nan 8.150 nan 0.000 0.515 105 V N 0.382 120.418 119.914 0.204 0.000 2.407 105 V HA 0.475 4.595 4.120 -0.001 0.000 0.278 105 V C 1.223 177.390 176.094 0.122 0.000 1.037 105 V CA 0.338 62.730 62.300 0.153 0.000 0.900 105 V CB 1.102 33.002 31.823 0.129 0.000 0.983 105 V HN 0.438 nan 8.190 nan 0.000 0.459 106 A N 5.734 128.621 122.820 0.113 0.000 1.887 106 A HA 0.465 4.784 4.320 -0.001 0.000 0.210 106 A C 0.640 178.229 177.584 0.009 0.000 1.221 106 A CA 1.031 53.096 52.037 0.046 0.000 0.635 106 A CB 0.130 19.146 19.000 0.027 0.000 0.881 106 A HN 0.869 nan 8.150 nan 0.000 0.456 107 M N -2.416 117.166 119.600 -0.030 0.000 2.721 107 M HA 0.679 5.158 4.480 -0.001 0.000 0.271 107 M C -1.870 174.318 176.300 -0.187 0.000 1.259 107 M CA -0.509 54.717 55.300 -0.123 0.000 0.835 107 M CB 1.775 34.233 32.600 -0.236 0.000 1.689 107 M HN -0.058 nan 8.290 nan 0.000 0.470 108 I N 1.796 122.259 120.570 -0.178 0.000 2.410 108 I HA 0.291 4.460 4.170 -0.001 0.000 0.286 108 I C -0.571 175.447 176.117 -0.165 0.000 1.009 108 I CA -0.621 60.590 61.300 -0.148 0.000 1.111 108 I CB 1.652 39.658 38.000 0.009 0.000 1.262 108 I HN 0.741 nan 8.210 nan 0.000 0.443 109 Y N 4.764 125.038 120.300 -0.044 0.000 2.200 109 Y HA 0.100 4.649 4.550 -0.002 0.000 0.290 109 Y C 1.582 177.526 175.900 0.074 0.000 1.137 109 Y CA 0.958 59.063 58.100 0.009 0.000 1.163 109 Y CB -0.049 38.414 38.460 0.004 0.000 0.988 109 Y HN 0.634 nan 8.280 nan 0.000 0.518 110 G N -1.936 107.013 108.800 0.249 0.000 2.356 110 G HA2 0.611 4.570 3.960 -0.001 0.000 0.294 110 G HA3 0.611 4.570 3.960 -0.001 0.000 0.294 110 G C -2.028 172.961 174.900 0.149 0.000 1.423 110 G CA -0.271 44.983 45.100 0.256 0.000 0.806 110 G HN 0.318 nan 8.290 nan 0.000 0.527 111 A N -0.487 122.419 122.820 0.142 0.000 2.532 111 A HA 1.066 5.385 4.320 -0.001 0.000 0.296 111 A C -0.184 177.446 177.584 0.076 0.000 1.058 111 A CA 0.584 52.633 52.037 0.020 0.000 0.729 111 A CB 1.220 20.236 19.000 0.028 0.000 1.285 111 A HN 2.610 nan 8.150 nan 0.000 0.396 112 S N 1.044 116.753 115.700 0.016 0.000 2.655 112 S HA 0.459 4.928 4.470 -0.001 0.000 0.263 112 S C -0.238 174.399 174.600 0.062 0.000 1.091 112 S CA 0.274 58.528 58.200 0.091 0.000 0.865 112 S CB 0.284 63.598 63.200 0.190 0.000 1.146 112 S HN 1.549 nan 8.310 nan 0.000 0.482 113 E N 0.136 120.397 120.200 0.102 0.000 2.562 113 E HA 0.340 4.689 4.350 -0.001 0.000 0.214 113 E C -0.054 176.615 176.600 0.114 0.000 0.979 113 E CA -0.664 55.790 56.400 0.091 0.000 1.002 113 E CB -0.073 29.683 29.700 0.094 0.000 1.048 113 E HN 0.407 nan 8.360 nan 0.000 0.488 114 N N 2.737 121.530 118.700 0.156 0.000 2.371 114 N HA 0.110 4.850 4.740 -0.001 0.000 0.243 114 N C -2.372 173.245 175.510 0.179 0.000 1.287 114 N CA -1.542 51.594 53.050 0.144 0.000 0.911 114 N CB 0.020 38.591 38.487 0.139 0.000 1.142 114 N HN 0.027 nan 8.380 nan 0.000 0.451 115 P HA 0.018 nan 4.420 nan 0.000 0.261 115 P C -0.835 176.543 177.300 0.130 0.000 1.183 115 P CA 0.640 63.803 63.100 0.106 0.000 0.761 115 P CB -0.039 31.690 31.700 0.048 0.000 0.785 116 F N 3.318 123.269 119.950 0.002 0.000 2.529 116 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 116 F C -0.002 175.791 175.800 -0.012 0.000 1.118 116 F CA -0.315 57.684 58.000 -0.002 0.000 0.915 116 F CB 1.905 40.907 39.000 0.003 0.000 1.161 116 F HN 0.238 nan 8.300 nan 0.000 0.445 117 Q N 3.603 123.244 119.800 -0.265 0.000 2.394 117 Q HA 0.693 5.032 4.340 -0.001 0.000 0.273 117 Q C -1.644 174.284 176.000 -0.120 0.000 1.089 117 Q CA -1.267 54.476 55.803 -0.099 0.000 0.812 117 Q CB 3.266 31.932 28.738 -0.119 0.000 1.353 117 Q HN 0.401 nan 8.270 nan 0.000 0.438 118 V N 2.876 122.781 119.914 -0.015 0.000 2.409 118 V HA 0.435 4.554 4.120 -0.001 0.000 0.291 118 V C -0.426 175.624 176.094 -0.073 0.000 1.020 118 V CA -0.588 61.688 62.300 -0.039 0.000 0.848 118 V CB 1.456 33.275 31.823 -0.007 0.000 0.990 118 V HN 0.643 nan 8.190 nan 0.000 0.430 119 I N 5.369 125.880 120.570 -0.099 0.000 2.325 119 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 119 I C -0.462 175.603 176.117 -0.085 0.000 1.019 119 I CA -0.427 60.825 61.300 -0.080 0.000 1.302 119 I CB 1.451 39.407 38.000 -0.074 0.000 1.401 119 I HN 0.271 nan 8.210 nan 0.000 0.485 120 V N 5.707 125.583 119.914 -0.063 0.000 2.555 120 V HA 0.666 4.785 4.120 -0.001 0.000 0.302 120 V C 0.267 176.339 176.094 -0.037 0.000 1.038 120 V CA -0.617 61.648 62.300 -0.058 0.000 0.887 120 V CB 1.703 33.495 31.823 -0.050 0.000 0.991 120 V HN 0.839 nan 8.190 nan 0.000 0.434 121 A N 3.459 126.262 122.820 -0.030 0.000 2.312 121 A HA 0.828 5.148 4.320 -0.001 0.000 0.328 121 A C -0.403 177.174 177.584 -0.011 0.000 1.158 121 A CA -0.524 51.503 52.037 -0.017 0.000 0.821 121 A CB 1.153 20.147 19.000 -0.010 0.000 1.170 121 A HN 0.871 nan 8.150 nan 0.000 0.490 122 E N 0.545 120.741 120.200 -0.007 0.000 2.256 122 E HA 0.548 4.898 4.350 -0.001 0.000 0.268 122 E C -0.282 176.317 176.600 -0.001 0.000 0.877 122 E CA -0.445 55.953 56.400 -0.004 0.000 0.757 122 E CB 1.637 31.334 29.700 -0.005 0.000 1.183 122 E HN 0.840 nan 8.360 nan 0.000 0.418 123 T N 0.076 114.631 114.554 0.002 0.000 2.804 123 T HA 0.229 4.578 4.350 -0.001 0.000 0.272 123 T C 1.101 175.803 174.700 0.003 0.000 0.986 123 T CA -0.499 61.603 62.100 0.003 0.000 0.999 123 T CB 1.057 69.929 68.868 0.006 0.000 1.307 123 T HN 0.508 nan 8.240 nan 0.000 0.586 124 E N 0.174 120.376 120.200 0.004 0.000 2.347 124 E HA -0.048 4.301 4.350 -0.001 0.000 0.196 124 E C 1.737 178.339 176.600 0.004 0.000 1.008 124 E CA 0.621 57.023 56.400 0.003 0.000 0.852 124 E CB -0.478 29.224 29.700 0.003 0.000 0.783 124 E HN 0.511 nan 8.360 nan 0.000 0.505 125 L N 0.161 121.387 121.223 0.005 0.000 2.121 125 L HA 0.321 4.660 4.340 -0.001 0.000 0.200 125 L C 1.100 177.972 176.870 0.004 0.000 1.077 125 L CA 1.958 56.801 54.840 0.005 0.000 0.766 125 L CB -0.114 41.950 42.059 0.007 0.000 0.931 125 L HN 0.230 nan 8.230 nan 0.000 0.452 126 G N -1.496 107.307 108.800 0.005 0.000 2.604 126 G HA2 0.428 4.387 3.960 -0.001 0.000 0.242 126 G HA3 0.428 4.387 3.960 -0.001 0.000 0.242 126 G C -1.297 173.606 174.900 0.004 0.000 1.208 126 G CA -0.842 44.260 45.100 0.004 0.000 0.912 126 G HN 0.080 nan 8.290 nan 0.000 0.502 127 R N -0.881 119.621 120.500 0.005 0.000 2.892 127 R HA 0.813 5.153 4.340 -0.001 0.000 0.265 127 R C -0.822 175.482 176.300 0.006 0.000 1.025 127 R CA -0.372 55.729 56.100 0.001 0.000 0.982 127 R CB 2.306 32.603 30.300 -0.005 0.000 1.185 127 R HN 0.872 nan 8.270 nan 0.000 0.484 128 A N 1.006 123.824 122.820 -0.003 0.000 2.455 128 A HA 0.459 4.779 4.320 -0.001 0.000 0.300 128 A C -1.082 176.476 177.584 -0.042 0.000 1.040 128 A CA -0.656 51.383 52.037 0.002 0.000 0.697 128 A CB 1.608 20.621 19.000 0.022 0.000 1.265 128 A HN 0.399 nan 8.150 nan 0.000 0.407 129 V N 3.814 123.674 119.914 -0.090 0.000 2.439 129 V HA 0.130 4.250 4.120 -0.001 0.000 0.271 129 V C 1.231 177.237 176.094 -0.147 0.000 1.040 129 V CA 0.694 62.847 62.300 -0.245 0.000 1.002 129 V CB 0.451 31.861 31.823 -0.689 0.000 1.000 129 V HN 0.814 nan 8.190 nan 0.000 0.477 130 I N 2.159 122.666 120.570 -0.104 0.000 3.968 130 I HA 0.701 4.871 4.170 -0.001 0.000 0.328 130 I C 0.742 176.844 176.117 -0.026 0.000 1.290 130 I CA 0.276 61.557 61.300 -0.031 0.000 1.163 130 I CB 0.394 38.383 38.000 -0.018 0.000 1.024 130 I HN 0.641 nan 8.210 nan 0.000 0.413 131 G N 1.027 109.776 108.800 -0.085 0.000 2.325 131 G HA2 0.444 4.403 3.960 -0.001 0.000 0.297 131 G HA3 0.444 4.403 3.960 -0.001 0.000 0.297 131 G C -1.535 173.305 174.900 -0.100 0.000 1.448 131 G CA -0.059 45.011 45.100 -0.050 0.000 0.838 131 G HN 0.446 nan 8.290 nan 0.000 0.579 132 V N -2.335 117.529 119.914 -0.084 0.000 2.709 132 V HA 0.848 4.967 4.120 -0.001 0.000 0.308 132 V C -0.450 175.468 176.094 -0.293 0.000 1.062 132 V CA -1.111 61.075 62.300 -0.190 0.000 0.901 132 V CB 1.683 33.453 31.823 -0.087 0.000 1.003 132 V HN 0.973 nan 8.190 nan 0.000 0.425 133 V N 3.470 123.130 119.914 -0.423 0.000 2.320 133 V HA 0.356 4.476 4.120 -0.001 0.000 0.265 133 V C -0.067 175.666 176.094 -0.602 0.000 1.048 133 V CA 0.097 62.180 62.300 -0.362 0.000 0.865 133 V CB 0.862 32.539 31.823 -0.243 0.000 1.043 133 V HN 1.005 nan 8.190 nan 0.000 0.474 134 D N 4.892 125.018 120.400 -0.458 0.000 2.500 134 D HA 0.479 5.118 4.640 -0.001 0.000 0.219 134 D C 0.702 176.920 176.300 -0.137 0.000 1.137 134 D CA 1.247 55.018 54.000 -0.380 0.000 0.946 134 D CB 0.671 41.410 40.800 -0.101 0.000 1.022 134 D HN 0.817 nan 8.370 nan 0.000 0.518 135 G N 3.047 111.776 108.800 -0.118 0.000 2.750 135 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.228 135 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.228 135 G C -0.168 174.701 174.900 -0.052 0.000 1.367 135 G CA -0.633 44.443 45.100 -0.040 0.000 0.871 135 G HN 0.532 nan 8.290 nan 0.000 0.560 136 K N 0.135 120.519 120.400 -0.027 0.000 2.276 136 K HA 0.533 4.852 4.320 -0.001 0.000 0.259 136 K C 0.830 177.413 176.600 -0.029 0.000 1.001 136 K CA 0.245 56.516 56.287 -0.027 0.000 0.927 136 K CB 0.694 33.185 32.500 -0.015 0.000 0.969 136 K HN 1.059 nan 8.250 nan 0.000 0.490 137 A N 1.126 123.928 122.820 -0.029 0.000 2.316 137 A HA 0.518 4.837 4.320 -0.001 0.000 0.284 137 A C -0.281 177.292 177.584 -0.018 0.000 1.115 137 A CA -0.541 51.480 52.037 -0.026 0.000 0.812 137 A CB 0.697 19.681 19.000 -0.027 0.000 1.064 137 A HN 0.740 nan 8.150 nan 0.000 0.489 138 A N 1.518 124.329 122.820 -0.015 0.000 2.425 138 A HA 0.470 4.789 4.320 -0.001 0.000 0.249 138 A C 0.531 178.109 177.584 -0.011 0.000 1.084 138 A CA 0.096 52.126 52.037 -0.011 0.000 0.781 138 A CB -0.156 18.838 19.000 -0.010 0.000 1.019 138 A HN 1.172 nan 8.150 nan 0.000 0.490 139 N N -0.265 118.430 118.700 -0.009 0.000 2.082 139 N HA 0.158 4.898 4.740 -0.001 0.000 0.228 139 N C -0.784 174.722 175.510 -0.007 0.000 1.341 139 N CA -0.190 52.855 53.050 -0.008 0.000 0.873 139 N CB 0.688 39.170 38.487 -0.008 0.000 1.137 139 N HN 0.331 nan 8.380 nan 0.000 0.505 140 K N 0.792 121.188 120.400 -0.006 0.000 2.501 140 K HA 0.403 4.722 4.320 -0.001 0.000 0.252 140 K C -0.957 175.640 176.600 -0.005 0.000 0.934 140 K CA -0.344 55.939 56.287 -0.005 0.000 0.797 140 K CB 2.596 35.093 32.500 -0.005 0.000 1.270 140 K HN 0.039 nan 8.250 nan 0.000 0.431 141 I N 2.708 123.275 120.570 -0.005 0.000 2.395 141 I HA 0.024 4.193 4.170 -0.001 0.000 0.289 141 I C 1.215 177.329 176.117 -0.005 0.000 1.023 141 I CA -0.376 60.920 61.300 -0.005 0.000 1.350 141 I CB 0.769 38.766 38.000 -0.005 0.000 1.409 141 I HN 0.563 nan 8.210 nan 0.000 0.507 142 E N 4.675 124.871 120.200 -0.005 0.000 2.467 142 E HA 0.034 4.383 4.350 -0.001 0.000 0.264 142 E C -0.224 176.373 176.600 -0.004 0.000 1.020 142 E CA -0.502 55.895 56.400 -0.005 0.000 0.945 142 E CB 0.500 30.196 29.700 -0.006 0.000 0.942 142 E HN 0.656 nan 8.360 nan 0.000 0.449 143 T N 0.369 114.921 114.554 -0.004 0.000 2.847 143 T HA 0.095 4.444 4.350 -0.001 0.000 0.279 143 T C 0.644 175.343 174.700 -0.003 0.000 0.984 143 T CA -0.471 61.627 62.100 -0.003 0.000 0.988 143 T CB 1.077 69.944 68.868 -0.002 0.000 1.040 143 T HN 0.484 nan 8.240 nan 0.000 0.528 144 D N -0.016 120.382 120.400 -0.002 0.000 2.178 144 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 144 D C 1.801 178.100 176.300 -0.002 0.000 0.980 144 D CA 1.158 55.157 54.000 -0.002 0.000 0.842 144 D CB -0.072 40.727 40.800 -0.002 0.000 0.948 144 D HN 0.756 nan 8.370 nan 0.000 0.472 145 E N 1.273 121.472 120.200 -0.001 0.000 2.107 145 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 145 E C 1.882 178.482 176.600 -0.001 0.000 0.982 145 E CA 0.995 57.395 56.400 -0.001 0.000 0.809 145 E CB -0.104 29.596 29.700 -0.000 0.000 0.756 145 E HN 0.272 nan 8.360 nan 0.000 0.459 146 Q N -0.120 119.679 119.800 -0.002 0.000 2.291 146 Q HA -0.075 4.264 4.340 -0.001 0.000 0.205 146 Q C 1.947 177.945 176.000 -0.003 0.000 0.970 146 Q CA 0.997 56.799 55.803 -0.002 0.000 0.876 146 Q CB 0.020 28.756 28.738 -0.003 0.000 0.935 146 Q HN 0.214 nan 8.270 nan 0.000 0.455 147 K N 0.974 121.372 120.400 -0.004 0.000 2.025 147 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 147 K C 1.946 178.544 176.600 -0.004 0.000 1.049 147 K CA 1.022 57.306 56.287 -0.005 0.000 0.933 147 K CB 0.023 32.520 32.500 -0.005 0.000 0.714 147 K HN 0.061 nan 8.250 nan 0.000 0.438 148 K N 1.127 121.526 120.400 -0.002 0.000 2.097 148 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 148 K C 2.027 178.628 176.600 0.001 0.000 1.049 148 K CA 1.444 57.731 56.287 0.000 0.000 0.933 148 K CB -0.022 32.478 32.500 0.001 0.000 0.717 148 K HN 0.237 nan 8.250 nan 0.000 0.442 149 E N 0.626 120.826 120.200 0.001 0.000 2.051 149 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 149 E C 2.118 178.719 176.600 0.001 0.000 0.991 149 E CA 1.409 57.809 56.400 0.001 0.000 0.799 149 E CB -0.076 29.625 29.700 0.001 0.000 0.748 149 E HN 0.361 nan 8.360 nan 0.000 0.449 150 R N 0.982 121.481 120.500 -0.002 0.000 2.092 150 R HA -0.045 4.294 4.340 -0.001 0.000 0.231 150 R C 2.148 178.446 176.300 -0.003 0.000 1.119 150 R CA 1.122 57.219 56.100 -0.005 0.000 0.970 150 R CB -0.325 29.969 30.300 -0.011 0.000 0.864 150 R HN -0.007 nan 8.270 nan 0.000 0.440 151 R N 0.870 121.369 120.500 -0.002 0.000 2.115 151 R HA -0.059 4.280 4.340 -0.001 0.000 0.230 151 R C 2.079 178.386 176.300 0.012 0.000 1.111 151 R CA 1.786 57.887 56.100 0.002 0.000 0.976 151 R CB -0.096 30.204 30.300 0.000 0.000 0.870 151 R HN 0.478 nan 8.270 nan 0.000 0.445 152 E N 0.340 120.547 120.200 0.011 0.000 2.107 152 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 152 E C 1.836 178.449 176.600 0.021 0.000 0.982 152 E CA 0.671 57.080 56.400 0.015 0.000 0.809 152 E CB -0.001 29.706 29.700 0.011 0.000 0.756 152 E HN 0.093 nan 8.360 nan 0.000 0.459 153 L N 0.732 121.966 121.223 0.018 0.000 2.056 153 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 153 L C 2.195 179.090 176.870 0.042 0.000 1.078 153 L CA 1.301 56.155 54.840 0.022 0.000 0.749 153 L CB -0.326 41.741 42.059 0.013 0.000 0.901 153 L HN -0.069 nan 8.230 nan 0.000 0.433 154 V N -0.185 119.755 119.914 0.043 0.000 2.392 154 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 154 V C 2.520 178.703 176.094 0.148 0.000 1.059 154 V CA 2.077 64.428 62.300 0.085 0.000 1.051 154 V CB -0.599 31.236 31.823 0.020 0.000 0.658 154 V HN 0.520 nan 8.190 nan 0.000 0.455 155 E N -0.198 120.055 120.200 0.089 0.000 2.072 155 E HA -0.233 4.117 4.350 -0.001 0.000 0.190 155 E C 2.311 178.942 176.600 0.051 0.000 0.982 155 E CA 1.109 57.556 56.400 0.078 0.000 0.803 155 E CB -0.154 29.574 29.700 0.047 0.000 0.755 155 E HN 0.531 nan 8.360 nan 0.000 0.453 156 K N 1.336 121.760 120.400 0.040 0.000 2.097 156 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 156 K C 2.033 178.643 176.600 0.017 0.000 1.049 156 K CA 1.011 57.312 56.287 0.023 0.000 0.933 156 K CB -0.090 32.421 32.500 0.020 0.000 0.717 156 K HN 0.088 nan 8.250 nan 0.000 0.442 157 I N -0.229 120.366 120.570 0.041 0.000 2.454 157 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 157 I C 1.496 177.575 176.117 -0.064 0.000 1.156 157 I CA 1.481 62.797 61.300 0.027 0.000 1.433 157 I CB -0.033 38.035 38.000 0.114 0.000 1.082 157 I HN 0.653 nan 8.210 nan 0.000 0.432 158 G N -0.967 107.780 108.800 -0.089 0.000 2.370 158 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.174 158 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.174 158 G C -0.090 174.622 174.900 -0.313 0.000 1.002 158 G CA -0.676 44.295 45.100 -0.215 0.000 0.730 158 G HN 0.197 nan 8.290 nan 0.000 0.497 159 Y N 1.482 121.778 120.300 -0.007 0.000 2.667 159 Y HA 0.640 5.190 4.550 -0.001 0.000 0.340 159 Y C 0.627 176.525 175.900 -0.003 0.000 1.303 159 Y CA -0.117 57.979 58.100 -0.006 0.000 1.769 159 Y CB 0.575 39.027 38.460 -0.012 0.000 1.804 159 Y HN 0.164 nan 8.280 nan 0.000 0.451 160 K N 2.674 123.107 120.400 0.055 0.000 2.525 160 K HA 0.630 4.949 4.320 -0.001 0.000 0.254 160 K C -1.372 175.241 176.600 0.022 0.000 0.934 160 K CA -0.656 55.657 56.287 0.042 0.000 0.802 160 K CB 1.257 33.771 32.500 0.024 0.000 1.295 160 K HN 0.420 nan 8.250 nan 0.000 0.433 161 I N -0.694 119.892 120.570 0.026 0.000 2.846 161 I HA 0.633 4.802 4.170 -0.001 0.000 0.307 161 I C -0.623 175.501 176.117 0.013 0.000 1.053 161 I CA -0.951 60.359 61.300 0.017 0.000 1.050 161 I CB 1.930 39.943 38.000 0.023 0.000 1.239 161 I HN 0.405 nan 8.210 nan 0.000 0.439 162 D N 0.000 120.405 120.400 0.009 0.000 6.856 162 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 162 D CA 0.000 54.004 54.000 0.007 0.000 0.868 162 D CB 0.000 40.803 40.800 0.004 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683