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 2p4u_1_C DATA FIRST_RESID 6 DATA SEQUENCE SKSVLFVCLG NICRSPIAEA VFRKLVTDEK VSDNWAIDSS AVSDWNVGRP DATA SEQUENCE PDPRAVSCLR NHGISTAHKA RQITKEDFAT FDYILCMDES NLRDLNRKSN DATA SEQUENCE QVKNCKAKIE LLGSYDPQKQ LIIEDPYYGN DSDFEVVYQQ CLRCCKAFLE DATA SEQUENCE KTY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.411 174.600 -0.315 0.000 1.055 6 S CA 0.000 58.056 58.200 -0.240 0.000 1.107 6 S CB 0.000 63.109 63.200 -0.152 0.000 0.593 7 K N 0.856 120.949 120.400 -0.512 0.000 2.435 7 K HA 0.892 5.193 4.320 -0.031 0.000 0.251 7 K C -1.005 175.478 176.600 -0.195 0.000 0.954 7 K CA -0.656 55.349 56.287 -0.470 0.000 0.820 7 K CB 2.045 34.051 32.500 -0.823 0.000 1.292 7 K HN 0.915 nan 8.250 nan 0.000 0.436 8 S N -0.507 115.274 115.700 0.136 0.000 2.536 8 S HA 0.742 5.193 4.470 -0.031 0.000 0.287 8 S C -1.264 173.690 174.600 0.591 0.000 1.101 8 S CA -0.853 57.581 58.200 0.391 0.000 0.950 8 S CB 1.713 65.014 63.200 0.167 0.000 1.056 8 S HN 0.412 nan 8.310 nan 0.000 0.481 9 V N 3.390 123.624 119.914 0.533 0.000 2.577 9 V HA 0.745 4.846 4.120 -0.031 0.000 0.303 9 V C -1.613 174.177 176.094 -0.506 0.000 1.042 9 V CA -0.827 61.463 62.300 -0.016 0.000 0.872 9 V CB 1.629 33.213 31.823 -0.399 0.000 0.998 9 V HN 1.016 nan 8.190 nan 0.000 0.423 10 L N 7.275 127.951 121.223 -0.912 0.000 2.313 10 L HA 0.718 5.039 4.340 -0.031 0.000 0.283 10 L C -1.236 175.109 176.870 -0.874 0.000 1.013 10 L CA 0.093 54.269 54.840 -1.106 0.000 0.816 10 L CB 1.461 42.575 42.059 -1.574 0.000 1.236 10 L HN 0.560 nan 8.230 nan 0.000 0.419 11 F N 4.740 124.435 119.950 -0.425 0.000 2.408 11 F HA 0.634 5.144 4.527 -0.028 0.000 0.344 11 F C 0.047 175.673 175.800 -0.289 0.000 1.112 11 F CA -0.527 57.267 58.000 -0.344 0.000 1.096 11 F CB 1.669 40.482 39.000 -0.312 0.000 1.129 11 F HN 0.129 nan 8.300 nan 0.000 0.486 12 V N 3.015 122.879 119.914 -0.084 0.000 2.656 12 V HA 0.605 4.706 4.120 -0.031 0.000 0.307 12 V C -0.264 175.788 176.094 -0.069 0.000 1.051 12 V CA -0.829 61.408 62.300 -0.104 0.000 0.893 12 V CB 1.649 33.384 31.823 -0.146 0.000 0.999 12 V HN 1.086 nan 8.190 nan 0.000 0.426 13 C N 3.519 122.777 119.300 -0.069 0.000 3.308 13 C HA 0.715 5.156 4.460 -0.031 0.000 0.360 13 C C 1.158 176.099 174.990 -0.082 0.000 1.695 13 C CA -0.551 58.430 59.018 -0.062 0.000 1.366 13 C CB 1.000 28.711 27.740 -0.048 0.000 2.121 13 C HN 0.738 nan 8.230 nan 0.000 0.442 14 L N 1.822 122.996 121.223 -0.081 0.000 1.988 14 L HA 0.277 4.598 4.340 -0.031 0.000 0.207 14 L C 2.095 178.852 176.870 -0.188 0.000 1.071 14 L CA 2.972 57.727 54.840 -0.141 0.000 0.744 14 L CB -1.086 40.915 42.059 -0.097 0.000 0.893 14 L HN 1.018 nan 8.230 nan 0.000 0.433 15 G N -2.266 106.478 108.800 -0.094 0.000 3.044 15 G HA2 -0.037 3.904 3.960 -0.031 0.000 0.223 15 G HA3 -0.037 3.904 3.960 -0.031 0.000 0.223 15 G C 0.631 175.528 174.900 -0.005 0.000 1.123 15 G CA 0.349 45.415 45.100 -0.056 0.000 0.765 15 G HN 0.610 nan 8.290 nan 0.000 0.546 16 N N -0.005 118.693 118.700 -0.004 0.000 2.725 16 N HA -0.197 4.524 4.740 -0.031 0.000 0.249 16 N C 1.132 176.692 175.510 0.084 0.000 1.103 16 N CA 0.808 53.875 53.050 0.029 0.000 0.707 16 N CB -0.775 37.746 38.487 0.055 0.000 1.043 16 N HN 0.598 nan 8.380 nan 0.000 0.553 17 I N -5.214 115.408 120.570 0.087 0.000 4.323 17 I HA 0.257 4.409 4.170 -0.031 0.000 0.328 17 I C 1.372 177.585 176.117 0.162 0.000 1.310 17 I CA -0.358 61.019 61.300 0.129 0.000 1.186 17 I CB 0.272 38.355 38.000 0.138 0.000 1.130 17 I HN 0.115 nan 8.210 nan 0.000 0.411 18 C N 0.951 120.341 119.300 0.150 0.000 2.853 18 C HA 0.318 4.759 4.460 -0.031 0.000 0.270 18 C C 2.686 177.727 174.990 0.086 0.000 2.026 18 C CA 0.119 59.264 59.018 0.211 0.000 1.864 18 C CB -0.356 27.517 27.740 0.222 0.000 1.431 18 C HN 0.322 nan 8.230 nan 0.000 0.769 19 R N 2.483 122.983 120.500 0.000 0.000 2.061 19 R HA -0.101 4.221 4.340 -0.031 0.000 0.230 19 R C 2.341 178.590 176.300 -0.085 0.000 1.140 19 R CA 2.077 58.145 56.100 -0.054 0.000 0.940 19 R CB -0.590 29.666 30.300 -0.073 0.000 0.839 19 R HN 0.682 nan 8.270 nan 0.000 0.429 20 S N 0.491 116.142 115.700 -0.082 0.000 2.406 20 S HA 0.025 4.477 4.470 -0.031 0.000 0.228 20 S C -1.089 173.394 174.600 -0.195 0.000 1.020 20 S CA 0.474 58.600 58.200 -0.123 0.000 0.965 20 S CB -0.941 62.215 63.200 -0.075 0.000 0.798 20 S HN 0.108 nan 8.310 nan 0.000 0.488 21 P HA 0.063 nan 4.420 nan 0.000 0.218 21 P C 1.342 178.568 177.300 -0.125 0.000 1.149 21 P CA 0.771 63.769 63.100 -0.171 0.000 0.817 21 P CB -0.129 31.549 31.700 -0.038 0.000 0.785 22 I N -0.537 119.981 120.570 -0.086 0.000 2.163 22 I HA -0.241 3.910 4.170 -0.031 0.000 0.240 22 I C 2.349 178.323 176.117 -0.238 0.000 1.081 22 I CA 1.475 62.733 61.300 -0.070 0.000 1.353 22 I CB -0.893 37.121 38.000 0.024 0.000 1.054 22 I HN -0.082 nan 8.210 nan 0.000 0.407 23 A N 0.331 122.913 122.820 -0.397 0.000 1.883 23 A HA -0.296 4.005 4.320 -0.031 0.000 0.217 23 A C 2.323 179.308 177.584 -0.998 0.000 1.186 23 A CA 2.132 53.720 52.037 -0.749 0.000 0.624 23 A CB -0.748 17.674 19.000 -0.963 0.000 0.822 23 A HN 0.522 nan 8.150 nan 0.000 0.444 24 E N -0.237 119.476 120.200 -0.811 0.000 2.051 24 E HA -0.152 4.179 4.350 -0.031 0.000 0.192 24 E C 2.162 178.661 176.600 -0.167 0.000 0.991 24 E CA 1.147 57.284 56.400 -0.438 0.000 0.799 24 E CB -0.262 29.340 29.700 -0.164 0.000 0.748 24 E HN 0.537 nan 8.360 nan 0.000 0.449 25 A N 0.506 123.241 122.820 -0.142 0.000 1.898 25 A HA -0.108 4.194 4.320 -0.031 0.000 0.216 25 A C 2.415 179.966 177.584 -0.055 0.000 1.181 25 A CA 1.306 53.318 52.037 -0.042 0.000 0.620 25 A CB -0.633 18.367 19.000 0.000 0.000 0.819 25 A HN 0.226 nan 8.150 nan 0.000 0.442 26 V N -1.263 118.575 119.914 -0.126 0.000 2.295 26 V HA -0.249 3.853 4.120 -0.031 0.000 0.246 26 V C 2.281 178.298 176.094 -0.127 0.000 1.049 26 V CA 2.249 64.454 62.300 -0.158 0.000 1.024 26 V CB -0.879 30.745 31.823 -0.333 0.000 0.648 26 V HN 0.628 nan 8.190 nan 0.000 0.447 27 F N 0.921 120.701 119.950 -0.282 0.000 2.146 27 F HA -0.143 4.365 4.527 -0.032 0.000 0.298 27 F C 2.616 178.333 175.800 -0.138 0.000 1.096 27 F CA 2.048 59.929 58.000 -0.198 0.000 1.275 27 F CB -0.325 38.610 39.000 -0.109 0.000 1.008 27 F HN -0.076 nan 8.300 nan 0.000 0.480 28 R N 0.384 120.875 120.500 -0.014 0.000 2.091 28 R HA -0.251 4.071 4.340 -0.031 0.000 0.238 28 R C 2.329 178.557 176.300 -0.120 0.000 1.136 28 R CA 1.951 58.023 56.100 -0.047 0.000 0.959 28 R CB -0.314 30.020 30.300 0.055 0.000 0.856 28 R HN 0.162 nan 8.270 nan 0.000 0.437 29 K N 0.686 121.027 120.400 -0.098 0.000 2.032 29 K HA -0.121 4.180 4.320 -0.031 0.000 0.209 29 K C 1.970 178.483 176.600 -0.145 0.000 1.048 29 K CA 1.597 57.832 56.287 -0.086 0.000 0.927 29 K CB -0.429 32.047 32.500 -0.040 0.000 0.712 29 K HN 0.205 nan 8.250 nan 0.000 0.441 30 L N 0.572 121.660 121.223 -0.224 0.000 1.990 30 L HA -0.220 4.102 4.340 -0.031 0.000 0.213 30 L C 2.438 179.110 176.870 -0.330 0.000 1.072 30 L CA 1.778 56.451 54.840 -0.279 0.000 0.755 30 L CB -0.977 40.875 42.059 -0.346 0.000 0.889 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 V N -3.825 115.796 119.914 -0.489 0.000 2.407 31 V HA -0.214 3.887 4.120 -0.031 0.000 0.248 31 V C 2.296 178.291 176.094 -0.166 0.000 1.055 31 V CA 2.206 64.272 62.300 -0.390 0.000 1.049 31 V CB -1.254 30.246 31.823 -0.538 0.000 0.662 31 V HN 0.420 nan 8.190 nan 0.000 0.455 32 T N 0.382 114.858 114.554 -0.130 0.000 2.737 32 T HA -0.154 4.177 4.350 -0.031 0.000 0.265 32 T C 1.645 176.311 174.700 -0.058 0.000 1.038 32 T CA 1.854 63.919 62.100 -0.058 0.000 1.144 32 T CB -0.561 68.286 68.868 -0.035 0.000 0.866 32 T HN 0.535 nan 8.240 nan 0.000 0.434 33 D N 1.019 121.372 120.400 -0.079 0.000 2.133 33 D HA -0.086 4.535 4.640 -0.031 0.000 0.195 33 D C 1.951 178.207 176.300 -0.073 0.000 0.997 33 D CA 1.122 55.081 54.000 -0.069 0.000 0.840 33 D CB -0.217 40.538 40.800 -0.076 0.000 0.947 33 D HN 0.326 nan 8.370 nan 0.000 0.452 34 E N -0.250 119.889 120.200 -0.101 0.000 2.476 34 E HA 0.100 4.431 4.350 -0.031 0.000 0.191 34 E C 0.022 176.582 176.600 -0.067 0.000 1.064 34 E CA -0.017 56.321 56.400 -0.103 0.000 0.866 34 E CB 0.073 29.677 29.700 -0.160 0.000 0.952 34 E HN 0.099 nan 8.360 nan 0.000 0.492 35 K N -1.133 119.244 120.400 -0.039 0.000 3.129 35 K HA -0.167 4.134 4.320 -0.031 0.000 0.273 35 K C 0.169 176.791 176.600 0.036 0.000 1.123 35 K CA 0.722 57.008 56.287 -0.002 0.000 0.800 35 K CB -1.796 30.701 32.500 -0.005 0.000 1.238 35 K HN 0.185 nan 8.250 nan 0.000 0.492 36 V N -2.913 117.040 119.914 0.065 0.000 3.085 36 V HA 0.131 4.232 4.120 -0.031 0.000 0.345 36 V C 1.443 177.712 176.094 0.292 0.000 1.397 36 V CA 0.505 62.911 62.300 0.177 0.000 1.165 36 V CB 0.939 32.909 31.823 0.246 0.000 1.153 36 V HN 0.300 nan 8.190 nan 0.000 0.495 37 S N -0.537 115.274 115.700 0.185 0.000 2.453 37 S HA -0.159 4.292 4.470 -0.031 0.000 0.231 37 S C 1.316 176.055 174.600 0.231 0.000 1.005 37 S CA 1.364 59.696 58.200 0.221 0.000 0.949 37 S CB -0.419 62.847 63.200 0.111 0.000 0.774 37 S HN 0.541 nan 8.310 nan 0.000 0.510 38 D N 2.411 122.909 120.400 0.162 0.000 2.264 38 D HA 0.001 4.622 4.640 -0.031 0.000 0.208 38 D C 1.083 177.447 176.300 0.106 0.000 0.966 38 D CA 0.813 54.884 54.000 0.118 0.000 0.864 38 D CB -0.550 40.297 40.800 0.078 0.000 0.933 38 D HN 0.694 nan 8.370 nan 0.000 0.499 39 N N -1.290 117.490 118.700 0.132 0.000 2.336 39 N HA 0.066 4.787 4.740 -0.031 0.000 0.189 39 N C -0.452 174.953 175.510 -0.174 0.000 1.113 39 N CA -0.130 52.910 53.050 -0.017 0.000 0.858 39 N CB 0.385 38.855 38.487 -0.028 0.000 0.970 39 N HN 0.097 nan 8.380 nan 0.000 0.471 40 W N 0.688 122.067 121.300 0.131 0.000 2.739 40 W HA 0.639 5.282 4.660 -0.029 0.000 0.331 40 W C -1.027 175.604 176.519 0.187 0.000 1.049 40 W CA -0.843 56.620 57.345 0.197 0.000 1.234 40 W CB 1.321 30.943 29.460 0.270 0.000 1.404 40 W HN -0.268 nan 8.180 nan 0.000 0.477 41 A N 4.616 127.690 122.820 0.425 0.000 2.271 41 A HA 0.862 5.163 4.320 -0.031 0.000 0.317 41 A C -1.060 176.832 177.584 0.513 0.000 1.245 41 A CA -0.545 51.707 52.037 0.359 0.000 0.857 41 A CB 0.314 19.422 19.000 0.181 0.000 1.175 41 A HN 0.607 nan 8.150 nan 0.000 0.512 42 I N 2.043 122.889 120.570 0.459 0.000 2.465 42 I HA 0.534 4.685 4.170 -0.031 0.000 0.291 42 I C -0.668 175.650 176.117 0.335 0.000 1.014 42 I CA -0.321 61.237 61.300 0.430 0.000 1.093 42 I CB 2.289 40.571 38.000 0.471 0.000 1.267 42 I HN 0.648 nan 8.210 nan 0.000 0.431 43 D N 2.628 123.154 120.400 0.210 0.000 2.643 43 D HA 0.664 5.285 4.640 -0.031 0.000 0.283 43 D C -1.352 174.942 176.300 -0.011 0.000 1.242 43 D CA -0.184 53.897 54.000 0.135 0.000 0.863 43 D CB 2.336 43.263 40.800 0.211 0.000 1.382 43 D HN 0.537 nan 8.370 nan 0.000 0.444 44 S N -0.480 115.190 115.700 -0.051 0.000 2.595 44 S HA 0.923 5.374 4.470 -0.031 0.000 0.281 44 S C -0.865 173.702 174.600 -0.055 0.000 1.117 44 S CA -0.369 57.741 58.200 -0.150 0.000 0.873 44 S CB 1.558 64.583 63.200 -0.292 0.000 1.108 44 S HN 0.783 nan 8.310 nan 0.000 0.477 45 S N 0.220 115.875 115.700 -0.075 0.000 2.672 45 S HA 0.886 5.337 4.470 -0.031 0.000 0.271 45 S C -0.912 173.662 174.600 -0.044 0.000 1.171 45 S CA -0.660 57.537 58.200 -0.006 0.000 0.817 45 S CB 0.805 63.983 63.200 -0.035 0.000 1.150 45 S HN 1.938 nan 8.310 nan 0.000 0.478 46 A N 0.389 123.186 122.820 -0.039 0.000 2.355 46 A HA 0.787 5.088 4.320 -0.031 0.000 0.324 46 A C 0.774 178.291 177.584 -0.111 0.000 1.117 46 A CA -0.774 51.215 52.037 -0.081 0.000 0.785 46 A CB 1.196 20.147 19.000 -0.081 0.000 1.254 46 A HN 1.056 nan 8.150 nan 0.000 0.453 47 V N 1.469 121.295 119.914 -0.148 0.000 2.307 47 V HA -0.092 4.009 4.120 -0.031 0.000 0.245 47 V C 1.720 177.674 176.094 -0.234 0.000 1.045 47 V CA 2.297 64.506 62.300 -0.152 0.000 1.024 47 V CB -0.613 31.121 31.823 -0.148 0.000 0.651 47 V HN 0.998 nan 8.190 nan 0.000 0.449 48 S N 0.952 116.406 115.700 -0.411 0.000 2.652 48 S HA 0.148 4.599 4.470 -0.031 0.000 0.270 48 S C 0.523 174.885 174.600 -0.397 0.000 1.243 48 S CA 0.028 57.840 58.200 -0.646 0.000 0.999 48 S CB 1.283 63.550 63.200 -1.556 0.000 0.973 48 S HN 0.559 nan 8.310 nan 0.000 0.544 49 D N -0.279 119.937 120.400 -0.305 0.000 2.342 49 D HA 0.028 4.649 4.640 -0.031 0.000 0.221 49 D C 0.681 177.033 176.300 0.086 0.000 1.101 49 D CA -0.220 53.743 54.000 -0.063 0.000 0.837 49 D CB -0.352 40.456 40.800 0.014 0.000 0.938 49 D HN 0.615 nan 8.370 nan 0.000 0.508 50 W N 1.465 122.765 121.300 0.001 0.000 2.363 50 W HA 0.002 4.642 4.660 -0.033 0.000 0.296 50 W C 0.690 177.206 176.519 -0.006 0.000 1.212 50 W CA 0.659 58.000 57.345 -0.007 0.000 1.260 50 W CB -1.239 28.208 29.460 -0.023 0.000 1.131 50 W HN 0.175 nan 8.180 nan 0.000 0.530 51 N N -0.901 117.920 118.700 0.202 0.000 2.234 51 N HA 0.116 4.837 4.740 -0.031 0.000 0.227 51 N C -0.286 175.274 175.510 0.083 0.000 1.151 51 N CA -0.216 52.911 53.050 0.129 0.000 0.865 51 N CB 0.721 39.276 38.487 0.114 0.000 1.066 51 N HN -0.335 nan 8.380 nan 0.000 0.515 52 V N 0.959 120.917 119.914 0.073 0.000 2.644 52 V HA 0.034 4.135 4.120 -0.031 0.000 0.305 52 V C 1.584 177.697 176.094 0.033 0.000 1.053 52 V CA 1.357 63.684 62.300 0.044 0.000 1.186 52 V CB 0.121 31.967 31.823 0.039 0.000 0.895 52 V HN 0.669 nan 8.190 nan 0.000 0.490 53 G N 4.192 112.997 108.800 0.009 0.000 2.199 53 G HA2 -0.255 3.686 3.960 -0.031 0.000 0.254 53 G HA3 -0.255 3.686 3.960 -0.031 0.000 0.254 53 G C 0.348 175.250 174.900 0.003 0.000 0.982 53 G CA 0.225 45.324 45.100 -0.003 0.000 0.632 53 G HN 0.646 nan 8.290 nan 0.000 0.529 54 R N 1.645 122.159 120.500 0.024 0.000 2.441 54 R HA 0.443 4.764 4.340 -0.031 0.000 0.284 54 R C -1.929 174.395 176.300 0.039 0.000 1.070 54 R CA -1.359 54.763 56.100 0.037 0.000 1.047 54 R CB 0.910 31.246 30.300 0.059 0.000 1.016 54 R HN 0.204 nan 8.270 nan 0.000 0.477 55 P HA 0.138 nan 4.420 nan 0.000 0.274 55 P C -2.520 174.833 177.300 0.089 0.000 1.260 55 P CA -1.401 61.734 63.100 0.060 0.000 0.793 55 P CB -0.278 31.447 31.700 0.042 0.000 1.048 56 P HA -0.002 nan 4.420 nan 0.000 0.269 56 P C 0.124 177.475 177.300 0.086 0.000 1.217 56 P CA 0.285 63.452 63.100 0.112 0.000 0.783 56 P CB 0.061 31.825 31.700 0.107 0.000 0.898 57 D N 3.000 123.468 120.400 0.113 0.000 2.571 57 D HA -0.076 4.545 4.640 -0.031 0.000 0.231 57 D C -1.127 175.153 176.300 -0.033 0.000 1.133 57 D CA -0.887 53.157 54.000 0.073 0.000 0.862 57 D CB 0.600 41.493 40.800 0.154 0.000 1.179 57 D HN 0.186 nan 8.370 nan 0.000 0.474 58 P HA -0.148 nan 4.420 nan 0.000 0.218 58 P C 1.063 178.237 177.300 -0.210 0.000 1.148 58 P CA 1.160 64.196 63.100 -0.108 0.000 0.822 58 P CB 0.190 31.835 31.700 -0.091 0.000 0.784 59 R N -0.100 120.167 120.500 -0.389 0.000 2.115 59 R HA 0.017 4.338 4.340 -0.031 0.000 0.230 59 R C 2.501 178.413 176.300 -0.647 0.000 1.111 59 R CA 1.325 57.014 56.100 -0.685 0.000 0.976 59 R CB -0.935 28.623 30.300 -1.237 0.000 0.870 59 R HN 0.152 nan 8.270 nan 0.000 0.445 60 A N 0.746 123.326 122.820 -0.401 0.000 1.898 60 A HA -0.086 4.215 4.320 -0.031 0.000 0.216 60 A C 2.338 179.925 177.584 0.005 0.000 1.181 60 A CA 1.177 53.222 52.037 0.014 0.000 0.620 60 A CB -0.510 18.615 19.000 0.208 0.000 0.819 60 A HN 0.096 nan 8.150 nan 0.000 0.442 61 V N -0.309 119.586 119.914 -0.032 0.000 2.287 61 V HA -0.240 3.861 4.120 -0.031 0.000 0.248 61 V C 2.836 178.905 176.094 -0.041 0.000 1.053 61 V CA 2.415 64.705 62.300 -0.018 0.000 1.027 61 V CB -0.808 31.004 31.823 -0.019 0.000 0.646 61 V HN 0.662 nan 8.190 nan 0.000 0.447 62 S N -1.435 114.212 115.700 -0.089 0.000 2.368 62 S HA -0.259 4.192 4.470 -0.031 0.000 0.225 62 S C 2.133 176.679 174.600 -0.091 0.000 1.030 62 S CA 1.847 59.988 58.200 -0.098 0.000 0.999 62 S CB -0.650 62.471 63.200 -0.133 0.000 0.844 62 S HN 0.715 nan 8.310 nan 0.000 0.459 63 C N 1.302 120.558 119.300 -0.073 0.000 2.413 63 C HA -0.022 4.420 4.460 -0.031 0.000 0.277 63 C C 2.522 177.495 174.990 -0.028 0.000 1.228 63 C CA 1.158 60.160 59.018 -0.026 0.000 1.731 63 C CB -1.717 26.082 27.740 0.099 0.000 2.042 63 C HN 0.688 nan 8.230 nan 0.000 0.468 64 L N 0.375 121.616 121.223 0.030 0.000 2.042 64 L HA -0.151 4.170 4.340 -0.031 0.000 0.210 64 L C 2.955 179.827 176.870 0.004 0.000 1.076 64 L CA 2.095 56.969 54.840 0.057 0.000 0.749 64 L CB -0.777 41.336 42.059 0.090 0.000 0.893 64 L HN 0.408 nan 8.230 nan 0.000 0.432 65 R N 0.633 121.115 120.500 -0.030 0.000 2.120 65 R HA -0.159 4.162 4.340 -0.031 0.000 0.234 65 R C 1.908 178.145 176.300 -0.105 0.000 1.123 65 R CA 1.714 57.785 56.100 -0.049 0.000 0.975 65 R CB -0.241 30.029 30.300 -0.049 0.000 0.866 65 R HN 0.480 nan 8.270 nan 0.000 0.446 66 N N -0.820 117.771 118.700 -0.181 0.000 2.272 66 N HA -0.169 4.552 4.740 -0.031 0.000 0.185 66 N C 0.642 175.867 175.510 -0.475 0.000 1.014 66 N CA 0.807 53.657 53.050 -0.333 0.000 0.870 66 N CB -0.007 38.218 38.487 -0.436 0.000 0.975 66 N HN 0.344 nan 8.380 nan 0.000 0.433 67 H N -0.992 117.964 119.070 -0.190 0.000 2.542 67 H HA 0.210 4.751 4.556 -0.025 0.000 0.283 67 H C 1.153 176.444 175.328 -0.060 0.000 1.059 67 H CA 0.446 56.398 56.048 -0.161 0.000 1.162 67 H CB 0.667 30.239 29.762 -0.317 0.000 1.539 67 H HN 0.266 nan 8.280 nan 0.000 0.543 68 G N 1.615 110.418 108.800 0.006 0.000 2.160 68 G HA2 -0.267 3.674 3.960 -0.031 0.000 0.251 68 G HA3 -0.267 3.674 3.960 -0.031 0.000 0.251 68 G C 0.116 175.038 174.900 0.036 0.000 1.008 68 G CA 0.330 45.438 45.100 0.014 0.000 0.724 68 G HN 0.358 nan 8.290 nan 0.000 0.514 69 I N 0.399 121.001 120.570 0.054 0.000 2.740 69 I HA 0.717 4.868 4.170 -0.031 0.000 0.303 69 I C 0.402 176.550 176.117 0.051 0.000 1.044 69 I CA -0.443 60.897 61.300 0.067 0.000 1.064 69 I CB 2.364 40.436 38.000 0.121 0.000 1.249 69 I HN 0.382 nan 8.210 nan 0.000 0.433 70 S N 1.800 117.529 115.700 0.048 0.000 2.596 70 S HA 0.693 5.144 4.470 -0.031 0.000 0.270 70 S C -0.876 173.755 174.600 0.051 0.000 1.155 70 S CA -0.714 57.513 58.200 0.044 0.000 0.827 70 S CB 2.262 65.481 63.200 0.031 0.000 1.130 70 S HN 0.640 nan 8.310 nan 0.000 0.467 71 T N -0.514 114.075 114.554 0.058 0.000 2.909 71 T HA 0.691 5.022 4.350 -0.031 0.000 0.299 71 T C 0.358 175.108 174.700 0.084 0.000 1.073 71 T CA 0.000 62.147 62.100 0.077 0.000 0.999 71 T CB 1.444 70.365 68.868 0.090 0.000 1.098 71 T HN 1.318 nan 8.240 nan 0.000 0.477 72 A N 2.582 125.459 122.820 0.094 0.000 2.308 72 A HA 0.263 4.564 4.320 -0.031 0.000 0.217 72 A C 0.624 178.264 177.584 0.094 0.000 1.216 72 A CA 0.154 52.238 52.037 0.078 0.000 0.864 72 A CB -0.858 18.180 19.000 0.063 0.000 0.902 72 A HN 0.938 nan 8.150 nan 0.000 0.499 73 H N 1.507 120.602 119.070 0.042 0.000 2.972 73 H HA 0.260 4.796 4.556 -0.033 0.000 0.343 73 H C -0.089 175.262 175.328 0.039 0.000 1.054 73 H CA 1.153 57.227 56.048 0.044 0.000 1.412 73 H CB 0.401 30.189 29.762 0.044 0.000 1.385 73 H HN 0.173 nan 8.280 nan 0.000 0.600 74 K N 3.326 123.386 120.400 -0.566 0.000 2.270 74 K HA 0.520 4.821 4.320 -0.031 0.000 0.255 74 K C -0.697 175.587 176.600 -0.526 0.000 0.936 74 K CA -0.998 55.077 56.287 -0.354 0.000 0.809 74 K CB 2.103 34.495 32.500 -0.181 0.000 1.131 74 K HN 0.726 nan 8.250 nan 0.000 0.427 75 A N 3.196 125.952 122.820 -0.108 0.000 2.546 75 A HA 0.099 4.401 4.320 -0.031 0.000 0.243 75 A C 0.140 177.729 177.584 0.007 0.000 1.063 75 A CA 0.240 52.316 52.037 0.066 0.000 0.757 75 A CB -0.091 18.968 19.000 0.097 0.000 0.991 75 A HN 0.885 nan 8.150 nan 0.000 0.503 76 R N 1.835 122.377 120.500 0.071 0.000 2.837 76 R HA 0.617 4.939 4.340 -0.031 0.000 0.271 76 R C -0.597 175.725 176.300 0.037 0.000 0.993 76 R CA -0.847 55.276 56.100 0.038 0.000 0.931 76 R CB 1.107 31.427 30.300 0.033 0.000 1.206 76 R HN 0.710 nan 8.270 nan 0.000 0.474 77 Q N 1.709 121.519 119.800 0.016 0.000 2.259 77 Q HA 0.302 4.623 4.340 -0.031 0.000 0.246 77 Q C -0.405 175.598 176.000 0.006 0.000 0.920 77 Q CA -0.795 55.004 55.803 -0.006 0.000 0.895 77 Q CB 1.339 30.068 28.738 -0.015 0.000 1.220 77 Q HN 0.660 nan 8.270 nan 0.000 0.439 78 I N 2.278 122.841 120.570 -0.011 0.000 2.696 78 I HA 0.096 4.247 4.170 -0.031 0.000 0.284 78 I C -0.091 176.063 176.117 0.062 0.000 1.129 78 I CA 0.332 61.624 61.300 -0.012 0.000 1.410 78 I CB 0.816 38.770 38.000 -0.077 0.000 1.399 78 I HN 0.816 nan 8.210 nan 0.000 0.579 79 T N 2.625 117.234 114.554 0.091 0.000 2.926 79 T HA 0.409 4.740 4.350 -0.031 0.000 0.289 79 T C 0.690 175.551 174.700 0.268 0.000 1.054 79 T CA -0.909 61.277 62.100 0.143 0.000 1.015 79 T CB 1.709 70.637 68.868 0.100 0.000 1.167 79 T HN 0.619 nan 8.240 nan 0.000 0.526 80 K N 0.291 120.829 120.400 0.231 0.000 2.103 80 K HA -0.136 4.165 4.320 -0.031 0.000 0.207 80 K C 1.980 178.743 176.600 0.271 0.000 1.048 80 K CA 1.686 58.129 56.287 0.261 0.000 0.930 80 K CB -0.206 32.352 32.500 0.096 0.000 0.716 80 K HN 0.623 nan 8.250 nan 0.000 0.444 81 E N 1.162 121.460 120.200 0.165 0.000 2.160 81 E HA -0.185 4.146 4.350 -0.031 0.000 0.195 81 E C 1.587 178.262 176.600 0.125 0.000 0.991 81 E CA 1.280 57.748 56.400 0.114 0.000 0.810 81 E CB -0.115 29.628 29.700 0.071 0.000 0.742 81 E HN 0.229 nan 8.360 nan 0.000 0.466 82 D N -0.483 120.005 120.400 0.146 0.000 2.144 82 D HA -0.143 4.478 4.640 -0.031 0.000 0.199 82 D C 1.529 177.873 176.300 0.073 0.000 0.984 82 D CA 0.883 54.966 54.000 0.139 0.000 0.834 82 D CB -0.179 40.617 40.800 -0.006 0.000 0.955 82 D HN 0.229 nan 8.370 nan 0.000 0.465 83 F N 1.104 121.110 119.950 0.092 0.000 2.325 83 F HA -0.017 4.492 4.527 -0.030 0.000 0.299 83 F C 2.430 178.249 175.800 0.031 0.000 1.090 83 F CA 0.692 58.724 58.000 0.054 0.000 1.392 83 F CB -0.195 38.818 39.000 0.021 0.000 1.053 83 F HN -0.082 nan 8.300 nan 0.000 0.521 84 A N -0.726 122.203 122.820 0.182 0.000 1.935 84 A HA -0.036 4.266 4.320 -0.031 0.000 0.214 84 A C 2.164 179.752 177.584 0.006 0.000 1.178 84 A CA 1.698 53.781 52.037 0.076 0.000 0.640 84 A CB -0.957 18.074 19.000 0.052 0.000 0.825 84 A HN 0.275 nan 8.150 nan 0.000 0.447 85 T N -0.362 114.175 114.554 -0.029 0.000 2.735 85 T HA 0.142 4.473 4.350 -0.031 0.000 0.256 85 T C 0.315 174.875 174.700 -0.233 0.000 1.042 85 T CA 0.552 62.542 62.100 -0.183 0.000 1.147 85 T CB -0.334 68.340 68.868 -0.323 0.000 0.865 85 T HN 0.256 nan 8.240 nan 0.000 0.421 86 F N 2.385 122.293 119.950 -0.070 0.000 2.443 86 F HA 0.180 4.688 4.527 -0.031 0.000 0.353 86 F C 1.425 177.156 175.800 -0.115 0.000 1.101 86 F CA -0.669 57.282 58.000 -0.081 0.000 1.226 86 F CB 0.577 39.510 39.000 -0.112 0.000 1.140 86 F HN 0.050 nan 8.300 nan 0.000 0.557 87 D N 1.602 122.031 120.400 0.048 0.000 2.117 87 D HA -0.149 4.473 4.640 -0.031 0.000 0.198 87 D C -0.302 175.767 176.300 -0.386 0.000 0.982 87 D CA 1.747 55.612 54.000 -0.225 0.000 0.828 87 D CB -0.022 40.575 40.800 -0.337 0.000 0.967 87 D HN 0.347 nan 8.370 nan 0.000 0.464 88 Y N -0.665 119.680 120.300 0.074 0.000 2.462 88 Y HA 0.507 5.039 4.550 -0.031 0.000 0.346 88 Y C -0.010 175.755 175.900 -0.225 0.000 0.976 88 Y CA -0.814 57.257 58.100 -0.048 0.000 1.044 88 Y CB 2.164 40.593 38.460 -0.052 0.000 1.230 88 Y HN -0.314 nan 8.280 nan 0.000 0.455 89 I N 4.992 125.500 120.570 -0.103 0.000 2.448 89 I HA 0.338 4.489 4.170 -0.031 0.000 0.281 89 I C -1.263 174.707 176.117 -0.246 0.000 1.027 89 I CA -0.483 60.654 61.300 -0.273 0.000 1.111 89 I CB 1.166 39.015 38.000 -0.252 0.000 1.236 89 I HN 0.418 nan 8.210 nan 0.000 0.452 90 L N 6.628 127.618 121.223 -0.390 0.000 2.298 90 L HA 0.534 4.855 4.340 -0.031 0.000 0.284 90 L C -0.002 176.770 176.870 -0.163 0.000 1.013 90 L CA -0.662 54.001 54.840 -0.295 0.000 0.824 90 L CB 1.360 43.121 42.059 -0.497 0.000 1.221 90 L HN 0.670 nan 8.230 nan 0.000 0.418 91 C N 1.552 120.799 119.300 -0.088 0.000 2.407 91 C HA 0.590 5.031 4.460 -0.031 0.000 0.366 91 C C 1.374 176.346 174.990 -0.031 0.000 1.213 91 C CA -0.861 58.122 59.018 -0.057 0.000 2.011 91 C CB 1.590 29.299 27.740 -0.053 0.000 2.306 91 C HN 0.827 nan 8.230 nan 0.000 0.527 92 M N 1.556 121.137 119.600 -0.031 0.000 2.429 92 M HA 0.187 4.648 4.480 -0.031 0.000 0.265 92 M C 0.291 176.579 176.300 -0.021 0.000 1.120 92 M CA 1.110 56.393 55.300 -0.028 0.000 1.173 92 M CB -1.308 31.269 32.600 -0.038 0.000 1.343 92 M HN 1.002 nan 8.290 nan 0.000 0.464 93 D N -0.867 119.522 120.400 -0.018 0.000 2.614 93 D HA 0.144 4.766 4.640 -0.031 0.000 0.264 93 D C 0.625 176.921 176.300 -0.007 0.000 1.092 93 D CA -0.476 53.518 54.000 -0.010 0.000 1.071 93 D CB 0.584 41.380 40.800 -0.006 0.000 1.443 93 D HN -0.025 nan 8.370 nan 0.000 0.528 94 E N 0.350 120.549 120.200 -0.002 0.000 2.268 94 E HA -0.170 4.162 4.350 -0.031 0.000 0.195 94 E C 1.227 177.828 176.600 0.001 0.000 0.995 94 E CA 1.570 57.970 56.400 0.000 0.000 0.836 94 E CB -0.624 29.077 29.700 0.001 0.000 0.763 94 E HN 0.433 nan 8.360 nan 0.000 0.491 95 S N 1.468 117.169 115.700 0.002 0.000 2.368 95 S HA -0.160 4.291 4.470 -0.031 0.000 0.224 95 S C 1.804 176.401 174.600 -0.006 0.000 1.029 95 S CA 1.190 59.391 58.200 0.002 0.000 0.988 95 S CB -0.842 62.363 63.200 0.008 0.000 0.838 95 S HN 0.416 nan 8.310 nan 0.000 0.462 96 N N 1.812 120.503 118.700 -0.013 0.000 2.104 96 N HA -0.069 4.652 4.740 -0.031 0.000 0.190 96 N C 1.697 177.205 175.510 -0.004 0.000 1.024 96 N CA 1.146 54.184 53.050 -0.020 0.000 0.853 96 N CB -0.374 38.094 38.487 -0.032 0.000 1.008 96 N HN 0.202 nan 8.380 nan 0.000 0.424 97 L N 1.746 122.969 121.223 -0.001 0.000 2.046 97 L HA -0.109 4.213 4.340 -0.031 0.000 0.208 97 L C 2.353 179.234 176.870 0.017 0.000 1.077 97 L CA 1.559 56.405 54.840 0.009 0.000 0.747 97 L CB -0.497 41.565 42.059 0.006 0.000 0.896 97 L HN 0.064 nan 8.230 nan 0.000 0.432 98 R N -0.653 119.853 120.500 0.010 0.000 2.070 98 R HA -0.171 4.151 4.340 -0.031 0.000 0.233 98 R C 1.961 178.267 176.300 0.009 0.000 1.137 98 R CA 1.887 57.992 56.100 0.008 0.000 0.945 98 R CB -0.395 29.907 30.300 0.004 0.000 0.845 98 R HN 0.396 nan 8.270 nan 0.000 0.430 99 D N 0.605 121.009 120.400 0.008 0.000 2.149 99 D HA -0.181 4.440 4.640 -0.031 0.000 0.198 99 D C 1.987 178.311 176.300 0.041 0.000 0.990 99 D CA 1.165 55.170 54.000 0.009 0.000 0.839 99 D CB -0.087 40.708 40.800 -0.007 0.000 0.948 99 D HN 0.308 nan 8.370 nan 0.000 0.460 100 L N 0.645 121.912 121.223 0.074 0.000 2.044 100 L HA -0.107 4.215 4.340 -0.031 0.000 0.205 100 L C 2.173 179.128 176.870 0.141 0.000 1.075 100 L CA 0.695 55.645 54.840 0.185 0.000 0.747 100 L CB -0.299 41.862 42.059 0.170 0.000 0.903 100 L HN -0.058 nan 8.230 nan 0.000 0.435 101 N N -0.025 118.716 118.700 0.068 0.000 2.104 101 N HA -0.214 4.507 4.740 -0.031 0.000 0.190 101 N C 1.881 177.366 175.510 -0.041 0.000 1.024 101 N CA 1.072 54.133 53.050 0.018 0.000 0.853 101 N CB -0.339 38.157 38.487 0.015 0.000 1.008 101 N HN 0.266 nan 8.380 nan 0.000 0.424 102 R N 1.673 122.152 120.500 -0.035 0.000 2.082 102 R HA -0.104 4.218 4.340 -0.031 0.000 0.234 102 R C 1.792 178.022 176.300 -0.117 0.000 1.136 102 R CA 1.562 57.627 56.100 -0.058 0.000 0.935 102 R CB -0.153 30.127 30.300 -0.034 0.000 0.842 102 R HN 0.149 nan 8.270 nan 0.000 0.430 103 K N 0.416 120.735 120.400 -0.134 0.000 2.074 103 K HA -0.159 4.143 4.320 -0.031 0.000 0.209 103 K C 2.210 178.460 176.600 -0.584 0.000 1.048 103 K CA 2.086 58.209 56.287 -0.273 0.000 0.926 103 K CB -0.179 32.225 32.500 -0.160 0.000 0.713 103 K HN 0.392 nan 8.250 nan 0.000 0.444 104 S N 1.341 116.664 115.700 -0.628 0.000 2.370 104 S HA -0.163 4.288 4.470 -0.031 0.000 0.226 104 S C 1.674 176.070 174.600 -0.340 0.000 1.033 104 S CA 1.411 59.221 58.200 -0.650 0.000 1.011 104 S CB -0.389 62.670 63.200 -0.235 0.000 0.852 104 S HN 0.243 nan 8.310 nan 0.000 0.457 105 N N 1.794 120.367 118.700 -0.211 0.000 2.331 105 N HA -0.008 4.714 4.740 -0.031 0.000 0.180 105 N C 1.535 176.966 175.510 -0.132 0.000 1.019 105 N CA 0.922 53.892 53.050 -0.133 0.000 0.881 105 N CB -0.409 38.025 38.487 -0.087 0.000 0.972 105 N HN 0.669 nan 8.380 nan 0.000 0.435 106 Q N 0.626 120.328 119.800 -0.164 0.000 2.415 106 Q HA 0.079 4.400 4.340 -0.031 0.000 0.206 106 Q C 0.115 176.034 176.000 -0.134 0.000 0.946 106 Q CA -0.001 55.725 55.803 -0.129 0.000 0.951 106 Q CB 0.405 29.073 28.738 -0.117 0.000 1.026 106 Q HN 0.208 nan 8.270 nan 0.000 0.510 107 V N -4.061 115.751 119.914 -0.169 0.000 2.914 107 V HA 0.333 4.434 4.120 -0.031 0.000 0.314 107 V C 0.464 176.504 176.094 -0.089 0.000 1.084 107 V CA -0.980 61.242 62.300 -0.130 0.000 0.963 107 V CB 2.213 33.933 31.823 -0.171 0.000 1.025 107 V HN -0.110 nan 8.190 nan 0.000 0.432 108 K N 1.213 121.583 120.400 -0.050 0.000 1.984 108 K HA 0.096 4.397 4.320 -0.031 0.000 0.209 108 K C 0.544 177.129 176.600 -0.025 0.000 1.046 108 K CA 1.395 57.662 56.287 -0.033 0.000 0.934 108 K CB -0.059 32.428 32.500 -0.021 0.000 0.717 108 K HN 0.754 nan 8.250 nan 0.000 0.438 109 N N -0.069 118.625 118.700 -0.009 0.000 2.498 109 N HA 0.129 4.850 4.740 -0.031 0.000 0.287 109 N C -1.291 174.234 175.510 0.025 0.000 1.097 109 N CA -0.172 52.881 53.050 0.005 0.000 0.973 109 N CB 1.664 40.159 38.487 0.013 0.000 1.153 109 N HN 0.085 nan 8.380 nan 0.000 0.472 110 C N 2.964 122.281 119.300 0.029 0.000 3.078 110 C HA 0.252 4.694 4.460 -0.031 0.000 0.320 110 C C 1.199 176.219 174.990 0.049 0.000 1.039 110 C CA -0.752 58.308 59.018 0.071 0.000 1.386 110 C CB -0.367 27.404 27.740 0.051 0.000 1.836 110 C HN 0.819 nan 8.230 nan 0.000 0.514 111 K N 2.658 123.084 120.400 0.045 0.000 2.400 111 K HA 0.237 4.538 4.320 -0.031 0.000 0.194 111 K C 0.849 177.441 176.600 -0.014 0.000 1.033 111 K CA 0.370 56.657 56.287 0.000 0.000 1.021 111 K CB 0.261 32.749 32.500 -0.019 0.000 0.808 111 K HN 0.752 nan 8.250 nan 0.000 0.505 112 A N 2.052 124.894 122.820 0.037 0.000 2.404 112 A HA 0.157 4.458 4.320 -0.031 0.000 0.273 112 A C -0.691 176.899 177.584 0.011 0.000 1.144 112 A CA -0.131 51.915 52.037 0.015 0.000 0.806 112 A CB 0.159 19.194 19.000 0.058 0.000 1.080 112 A HN 0.179 nan 8.150 nan 0.000 0.509 113 K N 2.570 122.938 120.400 -0.055 0.000 2.363 113 K HA 0.287 4.589 4.320 -0.031 0.000 0.289 113 K C -0.818 175.823 176.600 0.068 0.000 1.063 113 K CA 0.489 56.783 56.287 0.012 0.000 0.967 113 K CB 0.119 32.620 32.500 0.002 0.000 0.987 113 K HN 0.656 nan 8.250 nan 0.000 0.473 114 I N 4.038 124.650 120.570 0.070 0.000 2.330 114 I HA 0.206 4.357 4.170 -0.031 0.000 0.289 114 I C -0.068 176.082 176.117 0.056 0.000 1.001 114 I CA -0.295 61.037 61.300 0.053 0.000 1.193 114 I CB 1.178 39.223 38.000 0.076 0.000 1.345 114 I HN 0.566 nan 8.210 nan 0.000 0.461 115 E N 5.561 125.788 120.200 0.044 0.000 2.393 115 E HA 0.517 4.849 4.350 -0.031 0.000 0.273 115 E C -1.220 175.396 176.600 0.026 0.000 0.918 115 E CA -1.012 55.424 56.400 0.059 0.000 0.773 115 E CB 2.948 32.736 29.700 0.148 0.000 1.275 115 E HN 0.402 nan 8.360 nan 0.000 0.451 116 L N 2.586 123.825 121.223 0.026 0.000 2.360 116 L HA 0.045 4.366 4.340 -0.031 0.000 0.276 116 L C 1.318 178.226 176.870 0.063 0.000 1.121 116 L CA -0.131 54.720 54.840 0.018 0.000 0.845 116 L CB 0.448 42.510 42.059 0.005 0.000 1.143 116 L HN 0.564 nan 8.230 nan 0.000 0.452 117 L N 3.973 125.218 121.223 0.037 0.000 2.079 117 L HA -0.099 4.222 4.340 -0.031 0.000 0.210 117 L C 2.109 179.064 176.870 0.141 0.000 1.081 117 L CA 2.178 57.058 54.840 0.067 0.000 0.752 117 L CB -0.789 41.273 42.059 0.004 0.000 0.896 117 L HN 0.756 nan 8.230 nan 0.000 0.433 118 G N -1.612 107.226 108.800 0.064 0.000 2.559 118 G HA2 -0.225 3.716 3.960 -0.031 0.000 0.216 118 G HA3 -0.225 3.716 3.960 -0.031 0.000 0.216 118 G C 1.550 176.470 174.900 0.034 0.000 1.126 118 G CA 0.855 45.982 45.100 0.046 0.000 0.778 118 G HN 0.614 nan 8.290 nan 0.000 0.543 119 S N -0.546 115.160 115.700 0.011 0.000 2.474 119 S HA -0.033 4.418 4.470 -0.031 0.000 0.235 119 S C 1.750 176.208 174.600 -0.237 0.000 0.997 119 S CA 0.482 58.608 58.200 -0.123 0.000 0.949 119 S CB -0.461 62.622 63.200 -0.196 0.000 0.766 119 S HN 0.438 nan 8.310 nan 0.000 0.517 120 Y N 1.451 121.763 120.300 0.020 0.000 2.482 120 Y HA 0.340 4.871 4.550 -0.031 0.000 0.270 120 Y C 0.817 176.735 175.900 0.031 0.000 1.152 120 Y CA -0.708 57.419 58.100 0.047 0.000 1.292 120 Y CB -0.183 38.328 38.460 0.086 0.000 1.070 120 Y HN 0.237 nan 8.280 nan 0.000 0.528 121 D N 2.208 122.680 120.400 0.119 0.000 2.434 121 D HA -0.015 4.606 4.640 -0.031 0.000 0.252 121 D C -1.519 174.810 176.300 0.048 0.000 1.185 121 D CA -1.790 52.253 54.000 0.071 0.000 0.886 121 D CB 1.200 42.022 40.800 0.036 0.000 1.148 121 D HN 0.079 nan 8.370 nan 0.000 0.483 122 P HA -0.122 nan 4.420 nan 0.000 0.226 122 P C 0.559 177.871 177.300 0.021 0.000 1.153 122 P CA 0.971 64.091 63.100 0.035 0.000 0.777 122 P CB 0.299 32.021 31.700 0.037 0.000 0.794 123 Q N -0.323 119.487 119.800 0.018 0.000 2.360 123 Q HA 0.099 4.421 4.340 -0.031 0.000 0.202 123 Q C 0.147 176.152 176.000 0.008 0.000 0.915 123 Q CA -0.031 55.779 55.803 0.012 0.000 0.943 123 Q CB -0.046 28.698 28.738 0.011 0.000 1.064 123 Q HN 0.157 nan 8.270 nan 0.000 0.511 124 K N 0.205 120.609 120.400 0.007 0.000 3.230 124 K HA -0.198 4.103 4.320 -0.031 0.000 0.285 124 K C -0.839 175.760 176.600 -0.001 0.000 1.196 124 K CA 0.439 56.726 56.287 -0.000 0.000 0.838 124 K CB -1.462 31.036 32.500 -0.003 0.000 1.262 124 K HN 0.340 nan 8.250 nan 0.000 0.492 125 Q N 0.994 120.795 119.800 0.002 0.000 2.472 125 Q HA 0.146 4.467 4.340 -0.031 0.000 0.227 125 Q C 0.965 176.964 176.000 -0.002 0.000 1.156 125 Q CA -0.400 55.403 55.803 -0.000 0.000 0.924 125 Q CB 0.627 29.364 28.738 -0.001 0.000 1.354 125 Q HN 0.158 nan 8.270 nan 0.000 0.525 126 L N 2.243 123.463 121.223 -0.004 0.000 2.191 126 L HA -0.052 4.269 4.340 -0.031 0.000 0.212 126 L C 0.353 177.220 176.870 -0.005 0.000 1.103 126 L CA 1.429 56.265 54.840 -0.006 0.000 0.769 126 L CB 0.339 42.392 42.059 -0.010 0.000 0.908 126 L HN 0.539 nan 8.230 nan 0.000 0.438 127 I N 0.102 120.668 120.570 -0.006 0.000 2.404 127 I HA 0.214 4.365 4.170 -0.031 0.000 0.293 127 I C -0.165 175.943 176.117 -0.014 0.000 0.992 127 I CA -0.573 60.722 61.300 -0.008 0.000 1.149 127 I CB 1.391 39.388 38.000 -0.005 0.000 1.315 127 I HN -0.147 nan 8.210 nan 0.000 0.446 128 I N 5.753 126.310 120.570 -0.021 0.000 2.287 128 I HA 0.162 4.314 4.170 -0.031 0.000 0.290 128 I C 0.570 176.665 176.117 -0.038 0.000 1.069 128 I CA -0.493 60.786 61.300 -0.035 0.000 1.237 128 I CB 0.495 38.466 38.000 -0.047 0.000 1.418 128 I HN 0.402 nan 8.210 nan 0.000 0.481 129 E N 4.271 124.449 120.200 -0.037 0.000 2.366 129 E HA 0.045 4.376 4.350 -0.031 0.000 0.266 129 E C -0.420 176.148 176.600 -0.053 0.000 1.051 129 E CA -0.419 55.964 56.400 -0.028 0.000 0.884 129 E CB 1.027 30.718 29.700 -0.014 0.000 1.006 129 E HN 0.378 nan 8.360 nan 0.000 0.417 130 D N 3.527 123.913 120.400 -0.023 0.000 2.426 130 D HA -0.020 4.602 4.640 -0.031 0.000 0.261 130 D C -1.508 174.756 176.300 -0.059 0.000 1.245 130 D CA -1.159 52.826 54.000 -0.025 0.000 0.917 130 D CB 0.624 41.456 40.800 0.053 0.000 1.123 130 D HN 0.112 nan 8.370 nan 0.000 0.508 131 P HA -0.042 nan 4.420 nan 0.000 0.257 131 P C 1.054 178.226 177.300 -0.214 0.000 1.281 131 P CA -0.061 62.810 63.100 -0.381 0.000 0.826 131 P CB -0.039 31.048 31.700 -1.022 0.000 1.237 132 Y N 0.872 121.072 120.300 -0.166 0.000 2.165 132 Y HA -0.231 4.301 4.550 -0.030 0.000 0.286 132 Y C 1.319 177.089 175.900 -0.217 0.000 1.155 132 Y CA 1.811 59.824 58.100 -0.144 0.000 1.164 132 Y CB -0.575 37.701 38.460 -0.305 0.000 0.978 132 Y HN -0.150 nan 8.280 nan 0.000 0.513 133 Y N 0.038 120.415 120.300 0.127 0.000 2.461 133 Y HA 0.278 4.811 4.550 -0.029 0.000 0.277 133 Y C 1.368 177.283 175.900 0.025 0.000 1.182 133 Y CA -0.072 58.060 58.100 0.052 0.000 1.276 133 Y CB -0.348 38.185 38.460 0.123 0.000 1.087 133 Y HN 0.066 nan 8.280 nan 0.000 0.519 134 G N 0.075 108.945 108.800 0.117 0.000 2.736 134 G HA2 0.268 4.209 3.960 -0.031 0.000 0.229 134 G HA3 0.268 4.209 3.960 -0.031 0.000 0.229 134 G C -0.189 174.789 174.900 0.131 0.000 1.380 134 G CA -0.896 44.267 45.100 0.106 0.000 1.040 134 G HN 0.190 nan 8.290 nan 0.000 0.568 135 N N -0.462 118.322 118.700 0.140 0.000 2.741 135 N HA 0.174 4.895 4.740 -0.031 0.000 0.310 135 N C 0.155 175.809 175.510 0.240 0.000 1.295 135 N CA -0.075 53.059 53.050 0.139 0.000 0.893 135 N CB 1.209 39.742 38.487 0.076 0.000 1.247 135 N HN 0.452 nan 8.380 nan 0.000 0.596 136 D N 0.165 120.640 120.400 0.126 0.000 2.158 136 D HA -0.228 4.393 4.640 -0.031 0.000 0.197 136 D C 1.672 178.076 176.300 0.173 0.000 0.995 136 D CA 1.975 56.043 54.000 0.114 0.000 0.846 136 D CB -0.619 40.182 40.800 0.002 0.000 0.941 136 D HN 0.540 nan 8.370 nan 0.000 0.456 137 S N -0.026 115.746 115.700 0.121 0.000 2.402 137 S HA -0.159 4.292 4.470 -0.031 0.000 0.229 137 S C 1.534 176.199 174.600 0.110 0.000 1.021 137 S CA 0.991 59.250 58.200 0.098 0.000 0.974 137 S CB -0.249 62.988 63.200 0.062 0.000 0.800 137 S HN 0.130 nan 8.310 nan 0.000 0.484 138 D N 0.959 121.429 120.400 0.117 0.000 2.144 138 D HA 0.012 4.633 4.640 -0.031 0.000 0.200 138 D C 1.475 177.764 176.300 -0.019 0.000 0.978 138 D CA 0.881 54.900 54.000 0.030 0.000 0.833 138 D CB -0.367 40.422 40.800 -0.018 0.000 0.961 138 D HN 0.427 nan 8.370 nan 0.000 0.470 139 F N 1.284 121.252 119.950 0.030 0.000 2.171 139 F HA -0.131 4.384 4.527 -0.019 0.000 0.300 139 F C 2.500 178.349 175.800 0.080 0.000 1.090 139 F CA 0.960 58.987 58.000 0.045 0.000 1.293 139 F CB -0.230 38.785 39.000 0.026 0.000 1.013 139 F HN -0.102 nan 8.300 nan 0.000 0.486 140 E N 0.407 120.748 120.200 0.235 0.000 2.106 140 E HA -0.122 4.210 4.350 -0.031 0.000 0.192 140 E C 2.128 178.833 176.600 0.175 0.000 0.984 140 E CA 1.053 57.574 56.400 0.202 0.000 0.806 140 E CB -0.431 29.357 29.700 0.146 0.000 0.750 140 E HN 0.145 nan 8.360 nan 0.000 0.458 141 V N -0.049 119.928 119.914 0.105 0.000 2.287 141 V HA -0.268 3.833 4.120 -0.031 0.000 0.248 141 V C 2.385 178.502 176.094 0.038 0.000 1.053 141 V CA 1.663 64.000 62.300 0.061 0.000 1.027 141 V CB -0.478 31.361 31.823 0.027 0.000 0.646 141 V HN 0.212 nan 8.190 nan 0.000 0.447 142 V N -0.898 119.025 119.914 0.015 0.000 2.287 142 V HA -0.326 3.775 4.120 -0.031 0.000 0.248 142 V C 2.182 178.279 176.094 0.005 0.000 1.053 142 V CA 2.607 64.893 62.300 -0.023 0.000 1.027 142 V CB -0.813 30.951 31.823 -0.097 0.000 0.646 142 V HN 0.681 nan 8.190 nan 0.000 0.447 143 Y N 0.781 121.060 120.300 -0.036 0.000 2.128 143 Y HA -0.278 4.258 4.550 -0.023 0.000 0.284 143 Y C 2.753 178.591 175.900 -0.103 0.000 1.154 143 Y CA 2.042 60.101 58.100 -0.068 0.000 1.149 143 Y CB -0.190 38.243 38.460 -0.046 0.000 0.976 143 Y HN 0.195 nan 8.280 nan 0.000 0.505 144 Q N 0.399 120.238 119.800 0.065 0.000 2.084 144 Q HA -0.223 4.099 4.340 -0.031 0.000 0.202 144 Q C 2.231 178.170 176.000 -0.102 0.000 0.978 144 Q CA 1.877 57.666 55.803 -0.024 0.000 0.844 144 Q CB -0.460 28.320 28.738 0.071 0.000 0.898 144 Q HN 0.692 nan 8.270 nan 0.000 0.426 145 Q N -0.469 119.288 119.800 -0.072 0.000 2.061 145 Q HA -0.163 4.158 4.340 -0.031 0.000 0.204 145 Q C 2.408 178.336 176.000 -0.120 0.000 0.984 145 Q CA 1.622 57.381 55.803 -0.073 0.000 0.846 145 Q CB -0.187 28.519 28.738 -0.053 0.000 0.902 145 Q HN 0.403 nan 8.270 nan 0.000 0.421 146 C N 0.260 119.446 119.300 -0.190 0.000 2.413 146 C HA -0.154 4.287 4.460 -0.031 0.000 0.276 146 C C 2.614 177.436 174.990 -0.280 0.000 1.236 146 C CA 0.453 59.321 59.018 -0.251 0.000 1.735 146 C CB -1.071 26.471 27.740 -0.330 0.000 2.031 146 C HN 0.507 nan 8.230 nan 0.000 0.474 147 L N 1.518 122.500 121.223 -0.402 0.000 1.989 147 L HA -0.141 4.180 4.340 -0.031 0.000 0.211 147 L C 2.685 179.456 176.870 -0.165 0.000 1.071 147 L CA 1.844 56.471 54.840 -0.355 0.000 0.749 147 L CB -0.841 40.929 42.059 -0.483 0.000 0.890 147 L HN 0.275 nan 8.230 nan 0.000 0.431 148 R N -1.335 119.095 120.500 -0.116 0.000 2.083 148 R HA -0.195 4.126 4.340 -0.031 0.000 0.237 148 R C 2.306 178.609 176.300 0.005 0.000 1.137 148 R CA 1.822 57.898 56.100 -0.040 0.000 0.951 148 R CB -1.160 29.128 30.300 -0.020 0.000 0.851 148 R HN 0.462 nan 8.270 nan 0.000 0.434 149 C N -0.188 119.112 119.300 -0.001 0.000 2.446 149 C HA -0.095 4.346 4.460 -0.031 0.000 0.277 149 C C 3.017 178.045 174.990 0.064 0.000 1.275 149 C CA 0.088 59.144 59.018 0.064 0.000 1.727 149 C CB -0.823 26.943 27.740 0.044 0.000 2.010 149 C HN 0.618 nan 8.230 nan 0.000 0.486 150 C N 0.822 120.135 119.300 0.022 0.000 2.413 150 C HA -0.134 4.307 4.460 -0.031 0.000 0.276 150 C C 2.714 177.807 174.990 0.172 0.000 1.248 150 C CA 1.089 60.194 59.018 0.144 0.000 1.742 150 C CB -1.187 26.627 27.740 0.123 0.000 2.017 150 C HN 0.620 nan 8.230 nan 0.000 0.481 151 K N 1.016 121.450 120.400 0.057 0.000 2.032 151 K HA -0.146 4.155 4.320 -0.031 0.000 0.209 151 K C 2.254 178.898 176.600 0.073 0.000 1.048 151 K CA 1.711 58.018 56.287 0.033 0.000 0.927 151 K CB -0.339 32.158 32.500 -0.005 0.000 0.712 151 K HN 0.506 nan 8.250 nan 0.000 0.441 152 A N 1.006 123.890 122.820 0.106 0.000 1.898 152 A HA -0.163 4.138 4.320 -0.031 0.000 0.216 152 A C 1.990 179.680 177.584 0.176 0.000 1.181 152 A CA 1.092 53.221 52.037 0.154 0.000 0.620 152 A CB -0.685 18.438 19.000 0.204 0.000 0.819 152 A HN 0.363 nan 8.150 nan 0.000 0.442 153 F N 0.181 120.070 119.950 -0.101 0.000 2.126 153 F HA -0.163 4.345 4.527 -0.032 0.000 0.299 153 F C 1.786 177.531 175.800 -0.091 0.000 1.096 153 F CA 1.749 59.510 58.000 -0.399 0.000 1.255 153 F CB -0.281 38.298 39.000 -0.702 0.000 0.997 153 F HN 0.201 nan 8.300 nan 0.000 0.479 154 L N 0.661 121.875 121.223 -0.015 0.000 2.072 154 L HA -0.093 4.228 4.340 -0.031 0.000 0.205 154 L C 2.222 179.166 176.870 0.124 0.000 1.079 154 L CA 1.769 56.620 54.840 0.018 0.000 0.752 154 L CB -1.003 41.082 42.059 0.043 0.000 0.906 154 L HN 0.178 nan 8.230 nan 0.000 0.436 155 E N -0.484 119.764 120.200 0.079 0.000 2.070 155 E HA -0.316 4.015 4.350 -0.031 0.000 0.197 155 E C 2.178 178.838 176.600 0.100 0.000 1.004 155 E CA 1.723 58.180 56.400 0.095 0.000 0.805 155 E CB -0.165 29.576 29.700 0.068 0.000 0.744 155 E HN 0.387 nan 8.360 nan 0.000 0.451 156 K N 0.122 120.561 120.400 0.064 0.000 2.057 156 K HA -0.140 4.161 4.320 -0.031 0.000 0.207 156 K C 2.146 178.733 176.600 -0.020 0.000 1.049 156 K CA 1.681 58.003 56.287 0.059 0.000 0.931 156 K CB -0.016 32.577 32.500 0.155 0.000 0.714 156 K HN 0.034 nan 8.250 nan 0.000 0.440 157 T N 0.182 114.636 114.554 -0.167 0.000 2.833 157 T HA -0.110 4.221 4.350 -0.031 0.000 0.269 157 T C 0.363 174.920 174.700 -0.238 0.000 1.054 157 T CA 1.179 63.127 62.100 -0.252 0.000 1.135 157 T CB -0.184 68.455 68.868 -0.381 0.000 0.869 157 T HN 0.136 nan 8.240 nan 0.000 0.466 158 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 158 Y HA 0.000 4.531 4.550 -0.031 0.000 0.201 158 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 158 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758