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 2cy1_1_A DATA FIRST_RESID 7 DATA SEQUENCE ITLEELRYIS VFHSITGVTA YRCIVDEENN RLIFLVSEGE AGRAIGRGGR DATA SEQUENCE LIKLLREALG KNIEVVEYSS DLERIVKNLF PGVKIESINV RERNGVKQVV DATA SEQUENCE IKVSEDDKGA AIGKGGKNVK RARLVLSKLF GVEKVVIR 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.074 176.117 -0.072 0.000 1.063 7 I CA 0.000 61.244 61.300 -0.094 0.000 1.566 7 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 8 T N 1.431 115.945 114.554 -0.067 0.000 2.802 8 T HA 0.254 4.604 4.350 -0.000 0.000 0.305 8 T C 1.142 175.798 174.700 -0.074 0.000 1.053 8 T CA -0.372 61.690 62.100 -0.063 0.000 1.058 8 T CB 1.694 70.527 68.868 -0.059 0.000 0.988 8 T HN 0.554 nan 8.240 nan 0.000 0.539 9 L N 0.094 121.272 121.223 -0.074 0.000 2.201 9 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 9 L C 2.893 179.687 176.870 -0.127 0.000 1.105 9 L CA 1.509 56.300 54.840 -0.082 0.000 0.775 9 L CB -0.419 41.599 42.059 -0.068 0.000 0.913 9 L HN 0.960 nan 8.230 nan 0.000 0.440 10 E N -0.033 120.070 120.200 -0.161 0.000 2.028 10 E HA -0.310 4.040 4.350 -0.000 0.000 0.191 10 E C 1.978 178.348 176.600 -0.385 0.000 0.988 10 E CA 1.447 57.663 56.400 -0.307 0.000 0.799 10 E CB -0.102 29.442 29.700 -0.260 0.000 0.755 10 E HN 0.534 nan 8.360 nan 0.000 0.447 11 E N 0.363 120.467 120.200 -0.160 0.000 2.118 11 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 11 E C 2.249 178.844 176.600 -0.009 0.000 0.992 11 E CA 0.663 57.057 56.400 -0.010 0.000 0.804 11 E CB -0.055 29.630 29.700 -0.026 0.000 0.741 11 E HN 0.265 nan 8.360 nan 0.000 0.458 12 L N 1.323 122.512 121.223 -0.056 0.000 2.012 12 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 12 L C 2.540 179.414 176.870 0.007 0.000 1.073 12 L CA 1.885 56.711 54.840 -0.024 0.000 0.748 12 L CB -0.854 41.180 42.059 -0.043 0.000 0.891 12 L HN 0.196 nan 8.230 nan 0.000 0.431 13 R N -1.228 119.234 120.500 -0.063 0.000 2.070 13 R HA -0.226 4.114 4.340 -0.000 0.000 0.232 13 R C 2.414 178.785 176.300 0.118 0.000 1.138 13 R CA 1.984 58.063 56.100 -0.035 0.000 0.936 13 R CB -0.651 29.555 30.300 -0.158 0.000 0.839 13 R HN 0.352 nan 8.270 nan 0.000 0.429 14 Y N 0.553 120.923 120.300 0.117 0.000 2.062 14 Y HA -0.329 4.221 4.550 -0.000 0.000 0.276 14 Y C 2.420 178.557 175.900 0.396 0.000 1.189 14 Y CA 1.317 59.557 58.100 0.233 0.000 1.130 14 Y CB -0.254 38.269 38.460 0.105 0.000 0.959 14 Y HN 0.144 nan 8.280 nan 0.000 0.499 15 I N -0.887 119.955 120.570 0.452 0.000 2.286 15 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 15 I C 2.701 179.026 176.117 0.347 0.000 1.115 15 I CA 1.400 62.941 61.300 0.402 0.000 1.392 15 I CB -0.434 37.682 38.000 0.193 0.000 1.065 15 I HN 0.183 nan 8.210 nan 0.000 0.418 16 S N 0.562 116.407 115.700 0.243 0.000 2.355 16 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 16 S C 2.082 176.809 174.600 0.212 0.000 1.031 16 S CA 1.409 59.718 58.200 0.183 0.000 0.993 16 S CB -0.232 63.032 63.200 0.108 0.000 0.859 16 S HN 0.233 nan 8.310 nan 0.000 0.453 17 V N 1.392 121.442 119.914 0.226 0.000 2.427 17 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 17 V C 2.040 178.215 176.094 0.136 0.000 1.051 17 V CA 1.954 64.359 62.300 0.175 0.000 1.048 17 V CB -1.010 30.935 31.823 0.203 0.000 0.666 17 V HN 0.609 nan 8.190 nan 0.000 0.456 18 F N 0.610 120.573 119.950 0.022 0.000 2.095 18 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 18 F C 2.562 178.311 175.800 -0.086 0.000 1.104 18 F CA 2.408 60.291 58.000 -0.195 0.000 1.232 18 F CB -0.442 38.350 39.000 -0.346 0.000 0.987 18 F HN 0.255 nan 8.300 nan 0.000 0.475 19 H N -1.160 117.964 119.070 0.090 0.000 2.395 19 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 19 H C 2.426 177.715 175.328 -0.065 0.000 1.070 19 H CA 1.484 57.538 56.048 0.011 0.000 1.356 19 H CB -0.299 29.528 29.762 0.108 0.000 1.401 19 H HN 0.381 nan 8.280 nan 0.000 0.524 20 S N -0.066 115.678 115.700 0.074 0.000 2.368 20 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 20 S C 2.158 176.697 174.600 -0.102 0.000 1.030 20 S CA 1.010 59.222 58.200 0.019 0.000 0.999 20 S CB -0.080 63.155 63.200 0.058 0.000 0.844 20 S HN 0.322 nan 8.310 nan 0.000 0.459 21 I N 1.547 122.021 120.570 -0.159 0.000 2.235 21 I HA -0.040 4.130 4.170 -0.000 0.000 0.241 21 I C 2.763 178.708 176.117 -0.286 0.000 1.085 21 I CA 1.957 63.136 61.300 -0.200 0.000 1.378 21 I CB -1.972 35.902 38.000 -0.210 0.000 1.076 21 I HN 0.530 nan 8.210 nan 0.000 0.415 22 T N -1.982 112.299 114.554 -0.455 0.000 3.044 22 T HA 0.201 4.551 4.350 -0.000 0.000 0.255 22 T C 1.663 176.117 174.700 -0.411 0.000 1.073 22 T CA 0.918 62.727 62.100 -0.485 0.000 1.125 22 T CB 0.275 68.665 68.868 -0.798 0.000 0.908 22 T HN 0.487 nan 8.240 nan 0.000 0.480 23 G N 0.603 109.097 108.800 -0.511 0.000 2.179 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 23 G C 0.040 174.649 174.900 -0.485 0.000 0.977 23 G CA 0.085 44.839 45.100 -0.576 0.000 0.641 23 G HN 0.783 nan 8.290 nan 0.000 0.533 24 V N 1.136 120.847 119.914 -0.338 0.000 2.547 24 V HA 0.641 4.761 4.120 -0.000 0.000 0.299 24 V C 0.699 176.981 176.094 0.313 0.000 1.040 24 V CA -0.202 62.098 62.300 0.000 0.000 0.913 24 V CB 1.814 33.675 31.823 0.064 0.000 0.992 24 V HN 0.250 nan 8.190 nan 0.000 0.449 25 T N 3.987 118.779 114.554 0.396 0.000 2.780 25 T HA 0.532 4.882 4.350 -0.000 0.000 0.294 25 T C 0.183 175.091 174.700 0.347 0.000 0.949 25 T CA -0.092 62.264 62.100 0.427 0.000 1.074 25 T CB 1.050 70.085 68.868 0.278 0.000 0.910 25 T HN 0.920 nan 8.240 nan 0.000 0.501 26 A N 3.172 126.170 122.820 0.296 0.000 2.260 26 A HA 0.436 4.756 4.320 -0.000 0.000 0.308 26 A C 0.650 178.304 177.584 0.116 0.000 1.254 26 A CA -0.700 51.378 52.037 0.068 0.000 0.874 26 A CB 0.122 19.011 19.000 -0.186 0.000 1.153 26 A HN 0.935 nan 8.150 nan 0.000 0.527 27 Y N 3.502 123.777 120.300 -0.041 0.000 2.145 27 Y HA -0.010 4.540 4.550 -0.000 0.000 0.286 27 Y C 0.712 176.536 175.900 -0.127 0.000 1.145 27 Y CA 1.795 59.831 58.100 -0.107 0.000 1.148 27 Y CB 0.179 38.514 38.460 -0.209 0.000 0.981 27 Y HN 0.596 nan 8.280 nan 0.000 0.507 28 R N -1.366 118.978 120.500 -0.260 0.000 2.764 28 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 28 R C -1.718 174.419 176.300 -0.272 0.000 1.014 28 R CA -0.676 55.212 56.100 -0.354 0.000 0.904 28 R CB 0.937 30.950 30.300 -0.479 0.000 1.236 28 R HN 0.161 nan 8.270 nan 0.000 0.466 29 C N 3.196 122.307 119.300 -0.315 0.000 2.383 29 C HA 0.531 4.991 4.460 -0.000 0.000 0.330 29 C C -0.714 174.074 174.990 -0.337 0.000 1.168 29 C CA -0.640 58.071 59.018 -0.511 0.000 1.374 29 C CB -0.263 27.099 27.740 -0.631 0.000 2.014 29 C HN 0.553 nan 8.230 nan 0.000 0.439 30 I N 7.366 127.751 120.570 -0.308 0.000 2.312 30 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 30 I C 0.431 176.429 176.117 -0.197 0.000 1.031 30 I CA -0.098 61.090 61.300 -0.188 0.000 1.293 30 I CB 0.980 38.907 38.000 -0.121 0.000 1.403 30 I HN 0.347 nan 8.210 nan 0.000 0.484 31 V N 6.187 126.022 119.914 -0.131 0.000 2.530 31 V HA 0.129 4.249 4.120 -0.000 0.000 0.282 31 V C 0.423 176.473 176.094 -0.073 0.000 1.048 31 V CA -0.155 62.083 62.300 -0.104 0.000 0.997 31 V CB 1.290 33.112 31.823 -0.003 0.000 0.987 31 V HN 0.651 nan 8.190 nan 0.000 0.477 32 D N 3.537 123.890 120.400 -0.077 0.000 2.456 32 D HA 0.196 4.836 4.640 -0.000 0.000 0.287 32 D C 1.087 177.367 176.300 -0.034 0.000 1.186 32 D CA -0.376 53.594 54.000 -0.050 0.000 0.916 32 D CB 0.819 41.585 40.800 -0.056 0.000 1.029 32 D HN 0.505 nan 8.370 nan 0.000 0.498 33 E N 1.044 121.233 120.200 -0.018 0.000 2.118 33 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 33 E C 1.357 177.954 176.600 -0.005 0.000 0.992 33 E CA 0.730 57.127 56.400 -0.005 0.000 0.804 33 E CB 0.164 29.868 29.700 0.006 0.000 0.741 33 E HN 0.677 nan 8.360 nan 0.000 0.458 34 E N 0.592 120.787 120.200 -0.007 0.000 2.273 34 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 34 E C 0.387 176.983 176.600 -0.006 0.000 1.002 34 E CA 1.248 57.645 56.400 -0.005 0.000 0.828 34 E CB 0.086 29.783 29.700 -0.005 0.000 0.747 34 E HN 0.131 nan 8.360 nan 0.000 0.491 35 N N 0.007 118.700 118.700 -0.012 0.000 2.241 35 N HA 0.059 4.799 4.740 -0.000 0.000 0.238 35 N C -0.994 174.508 175.510 -0.013 0.000 1.244 35 N CA 0.028 53.071 53.050 -0.012 0.000 0.880 35 N CB 0.721 39.199 38.487 -0.016 0.000 1.179 35 N HN 0.060 nan 8.380 nan 0.000 0.513 36 N N 1.792 120.484 118.700 -0.013 0.000 2.669 36 N HA -0.275 4.465 4.740 -0.000 0.000 0.266 36 N C -0.876 174.618 175.510 -0.025 0.000 1.024 36 N CA 0.604 53.646 53.050 -0.012 0.000 0.766 36 N CB -0.463 38.024 38.487 -0.001 0.000 0.898 36 N HN 0.487 nan 8.380 nan 0.000 0.548 37 R N 1.408 121.880 120.500 -0.047 0.000 2.584 37 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 37 R C -1.325 174.904 176.300 -0.119 0.000 1.046 37 R CA -0.823 55.240 56.100 -0.061 0.000 0.906 37 R CB 0.913 31.187 30.300 -0.043 0.000 1.215 37 R HN 0.177 nan 8.270 nan 0.000 0.449 38 L N 5.523 126.660 121.223 -0.143 0.000 2.317 38 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 38 L C -0.375 176.368 176.870 -0.210 0.000 1.024 38 L CA -0.931 53.734 54.840 -0.291 0.000 0.810 38 L CB 1.933 43.743 42.059 -0.415 0.000 1.240 38 L HN 0.557 nan 8.230 nan 0.000 0.427 39 I N 2.946 123.325 120.570 -0.317 0.000 2.405 39 I HA 0.289 4.459 4.170 -0.000 0.000 0.280 39 I C -0.760 175.174 176.117 -0.306 0.000 1.027 39 I CA -0.284 60.907 61.300 -0.182 0.000 1.161 39 I CB 0.858 38.789 38.000 -0.115 0.000 1.300 39 I HN 0.313 nan 8.210 nan 0.000 0.463 40 F N 6.083 125.933 119.950 -0.165 0.000 2.410 40 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 40 F C 0.250 175.937 175.800 -0.188 0.000 1.106 40 F CA -0.389 57.428 58.000 -0.305 0.000 1.163 40 F CB 0.870 39.441 39.000 -0.713 0.000 1.129 40 F HN 0.211 nan 8.300 nan 0.000 0.516 41 L N 5.114 126.339 121.223 0.003 0.000 2.272 41 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 41 L C -0.259 176.690 176.870 0.132 0.000 1.032 41 L CA -0.867 54.043 54.840 0.117 0.000 0.810 41 L CB 1.025 43.194 42.059 0.184 0.000 1.205 41 L HN 0.475 nan 8.230 nan 0.000 0.422 42 V N -0.218 119.794 119.914 0.162 0.000 3.103 42 V HA 0.612 4.732 4.120 -0.000 0.000 0.318 42 V C 0.311 176.512 176.094 0.178 0.000 1.114 42 V CA -0.747 61.655 62.300 0.170 0.000 1.020 42 V CB 1.777 33.715 31.823 0.193 0.000 1.085 42 V HN 0.641 nan 8.190 nan 0.000 0.446 43 S N 0.648 116.435 115.700 0.146 0.000 2.593 43 S HA 0.187 4.657 4.470 -0.000 0.000 0.269 43 S C 0.168 174.829 174.600 0.102 0.000 1.334 43 S CA -0.181 58.088 58.200 0.116 0.000 1.015 43 S CB 0.353 63.603 63.200 0.084 0.000 0.912 43 S HN 0.981 nan 8.310 nan 0.000 0.541 44 E N 0.325 120.574 120.200 0.081 0.000 2.608 44 E HA 0.145 4.495 4.350 -0.000 0.000 0.259 44 E C 1.170 177.802 176.600 0.054 0.000 0.951 44 E CA 0.773 57.208 56.400 0.059 0.000 0.945 44 E CB -0.164 29.559 29.700 0.039 0.000 0.916 44 E HN 0.908 nan 8.360 nan 0.000 0.477 45 G N 4.074 112.904 108.800 0.050 0.000 2.168 45 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 45 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 45 G C 0.583 175.514 174.900 0.050 0.000 0.977 45 G CA 0.516 45.642 45.100 0.043 0.000 0.659 45 G HN 0.670 nan 8.290 nan 0.000 0.533 46 E N -0.376 119.866 120.200 0.069 0.000 2.472 46 E HA 0.350 4.700 4.350 -0.000 0.000 0.196 46 E C 2.548 179.202 176.600 0.089 0.000 1.033 46 E CA 0.675 57.122 56.400 0.079 0.000 0.886 46 E CB 0.073 29.836 29.700 0.105 0.000 0.944 46 E HN 0.655 nan 8.360 nan 0.000 0.492 47 A N 1.370 124.242 122.820 0.087 0.000 1.883 47 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 47 A C 2.407 180.030 177.584 0.063 0.000 1.186 47 A CA 1.922 54.013 52.037 0.091 0.000 0.624 47 A CB -1.095 17.952 19.000 0.077 0.000 0.822 47 A HN 0.324 nan 8.150 nan 0.000 0.444 48 G N -0.878 107.947 108.800 0.042 0.000 2.442 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 48 G C 1.775 176.680 174.900 0.008 0.000 1.141 48 G CA 0.943 46.057 45.100 0.023 0.000 0.763 48 G HN 0.557 nan 8.290 nan 0.000 0.554 49 R N 0.224 120.729 120.500 0.009 0.000 2.092 49 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 49 R C 2.962 179.235 176.300 -0.046 0.000 1.119 49 R CA 1.014 57.103 56.100 -0.017 0.000 0.970 49 R CB -0.233 30.061 30.300 -0.010 0.000 0.864 49 R HN 0.362 nan 8.270 nan 0.000 0.440 50 A N 0.575 123.390 122.820 -0.009 0.000 2.014 50 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 50 A C 1.986 179.527 177.584 -0.070 0.000 1.163 50 A CA 0.979 52.987 52.037 -0.049 0.000 0.652 50 A CB -0.210 18.897 19.000 0.179 0.000 0.808 50 A HN 0.174 nan 8.150 nan 0.000 0.449 51 I N -1.187 119.373 120.570 -0.017 0.000 2.400 51 I HA 0.185 4.355 4.170 -0.000 0.000 0.248 51 I C 1.449 177.541 176.117 -0.041 0.000 1.109 51 I CA 0.853 62.143 61.300 -0.017 0.000 1.425 51 I CB -0.547 37.459 38.000 0.010 0.000 1.094 51 I HN 0.486 nan 8.210 nan 0.000 0.425 52 G N 1.252 110.026 108.800 -0.043 0.000 2.814 52 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.677 52 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.677 52 G C -0.260 174.622 174.900 -0.031 0.000 1.429 52 G CA -0.595 44.477 45.100 -0.046 0.000 0.868 52 G HN 0.369 nan 8.290 nan 0.000 0.553 53 R N 0.920 121.402 120.500 -0.030 0.000 2.486 53 R HA 0.458 4.798 4.340 -0.000 0.000 0.303 53 R C 1.753 178.041 176.300 -0.020 0.000 0.958 53 R CA 1.729 57.816 56.100 -0.022 0.000 1.077 53 R CB -0.443 29.844 30.300 -0.022 0.000 0.921 53 R HN 2.574 nan 8.270 nan 0.000 0.406 54 G N 2.785 111.576 108.800 -0.014 0.000 2.203 54 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 54 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 54 G C 0.941 175.834 174.900 -0.012 0.000 1.012 54 G CA 0.726 45.819 45.100 -0.011 0.000 0.749 54 G HN 1.708 nan 8.290 nan 0.000 0.512 55 G N -0.276 108.516 108.800 -0.015 0.000 2.168 55 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 55 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 55 G C 1.348 176.233 174.900 -0.024 0.000 0.997 55 G CA 1.485 46.576 45.100 -0.015 0.000 0.708 55 G HN 1.805 nan 8.290 nan 0.000 0.520 56 R N -0.374 120.108 120.500 -0.030 0.000 2.117 56 R HA 0.004 4.344 4.340 -0.000 0.000 0.243 56 R C 2.307 178.575 176.300 -0.052 0.000 1.143 56 R CA 1.785 57.863 56.100 -0.036 0.000 0.968 56 R CB -0.545 29.733 30.300 -0.037 0.000 0.863 56 R HN 0.467 nan 8.270 nan 0.000 0.444 57 L N 0.456 121.636 121.223 -0.071 0.000 2.156 57 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 57 L C 2.503 179.314 176.870 -0.097 0.000 1.095 57 L CA 0.506 55.279 54.840 -0.110 0.000 0.770 57 L CB -0.399 41.564 42.059 -0.159 0.000 0.914 57 L HN 0.164 nan 8.230 nan 0.000 0.439 58 I N 0.550 121.085 120.570 -0.057 0.000 2.226 58 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 58 I C 2.571 178.677 176.117 -0.018 0.000 1.100 58 I CA 1.537 62.822 61.300 -0.024 0.000 1.374 58 I CB -0.898 37.104 38.000 0.002 0.000 1.057 58 I HN 0.334 nan 8.210 nan 0.000 0.413 59 K N 1.051 121.437 120.400 -0.022 0.000 2.057 59 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 59 K C 2.223 178.811 176.600 -0.019 0.000 1.050 59 K CA 1.063 57.341 56.287 -0.015 0.000 0.935 59 K CB -0.022 32.469 32.500 -0.015 0.000 0.715 59 K HN 0.235 nan 8.250 nan 0.000 0.439 60 L N 0.878 122.079 121.223 -0.036 0.000 2.141 60 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 60 L C 2.315 179.165 176.870 -0.034 0.000 1.094 60 L CA 0.776 55.593 54.840 -0.039 0.000 0.763 60 L CB -0.297 41.725 42.059 -0.060 0.000 0.908 60 L HN 0.211 nan 8.230 nan 0.000 0.437 61 L N -0.592 120.603 121.223 -0.046 0.000 2.109 61 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 61 L C 2.851 179.735 176.870 0.023 0.000 1.086 61 L CA 0.941 55.765 54.840 -0.027 0.000 0.760 61 L CB -0.431 41.592 42.059 -0.061 0.000 0.910 61 L HN 0.230 nan 8.230 nan 0.000 0.437 62 R N 0.496 121.008 120.500 0.020 0.000 2.081 62 R HA -0.242 4.098 4.340 -0.000 0.000 0.235 62 R C 2.202 178.519 176.300 0.030 0.000 1.131 62 R CA 2.021 58.139 56.100 0.030 0.000 0.960 62 R CB -0.140 30.172 30.300 0.020 0.000 0.856 62 R HN 0.407 nan 8.270 nan 0.000 0.436 63 E N -0.344 119.867 120.200 0.019 0.000 2.106 63 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 63 E C 1.710 178.328 176.600 0.030 0.000 0.984 63 E CA 1.107 57.519 56.400 0.019 0.000 0.806 63 E CB -0.078 29.627 29.700 0.008 0.000 0.750 63 E HN 0.463 nan 8.360 nan 0.000 0.458 64 A N 0.703 123.543 122.820 0.032 0.000 1.929 64 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 64 A C 2.049 179.684 177.584 0.085 0.000 1.176 64 A CA 0.863 52.930 52.037 0.049 0.000 0.628 64 A CB -0.233 18.791 19.000 0.040 0.000 0.816 64 A HN 0.323 nan 8.150 nan 0.000 0.444 65 L N -1.784 119.498 121.223 0.098 0.000 2.590 65 L HA 0.250 4.590 4.340 -0.000 0.000 0.227 65 L C 1.560 178.494 176.870 0.107 0.000 1.099 65 L CA 0.497 55.422 54.840 0.140 0.000 0.872 65 L CB 0.012 42.166 42.059 0.157 0.000 1.088 65 L HN 0.550 nan 8.230 nan 0.000 0.479 66 G N 1.306 110.148 108.800 0.070 0.000 2.160 66 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 66 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 66 G C 0.054 174.977 174.900 0.039 0.000 1.008 66 G CA 0.407 45.539 45.100 0.054 0.000 0.724 66 G HN 0.411 nan 8.290 nan 0.000 0.514 67 K N -0.954 119.464 120.400 0.029 0.000 2.533 67 K HA 0.365 4.685 4.320 -0.000 0.000 0.272 67 K C -0.610 175.999 176.600 0.015 0.000 0.985 67 K CA -1.230 55.063 56.287 0.009 0.000 0.876 67 K CB 0.877 33.362 32.500 -0.026 0.000 1.452 67 K HN 0.016 nan 8.250 nan 0.000 0.439 68 N N 1.394 120.098 118.700 0.008 0.000 2.518 68 N HA 0.186 4.926 4.740 -0.000 0.000 0.266 68 N C -0.652 174.879 175.510 0.034 0.000 1.196 68 N CA 0.222 53.282 53.050 0.017 0.000 0.947 68 N CB 0.452 38.944 38.487 0.008 0.000 1.098 68 N HN 0.348 nan 8.380 nan 0.000 0.450 69 I N 1.573 122.181 120.570 0.063 0.000 2.433 69 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 69 I C 0.315 176.503 176.117 0.119 0.000 1.001 69 I CA -0.352 61.025 61.300 0.129 0.000 1.119 69 I CB 1.391 39.481 38.000 0.149 0.000 1.289 69 I HN 0.307 nan 8.210 nan 0.000 0.438 70 E N 4.470 124.761 120.200 0.151 0.000 2.288 70 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 70 E C -1.388 175.316 176.600 0.173 0.000 0.885 70 E CA -0.788 55.679 56.400 0.112 0.000 0.767 70 E CB 3.445 33.170 29.700 0.041 0.000 1.220 70 E HN 0.228 nan 8.360 nan 0.000 0.427 71 V N 2.388 122.385 119.914 0.140 0.000 2.540 71 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 71 V C -0.573 175.582 176.094 0.102 0.000 1.035 71 V CA -0.720 61.674 62.300 0.157 0.000 0.873 71 V CB 1.855 33.789 31.823 0.186 0.000 0.992 71 V HN 0.407 nan 8.190 nan 0.000 0.428 72 V N 3.496 123.471 119.914 0.101 0.000 2.841 72 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 72 V C -0.325 175.840 176.094 0.120 0.000 1.090 72 V CA -0.874 61.477 62.300 0.086 0.000 0.930 72 V CB 2.295 34.157 31.823 0.065 0.000 1.014 72 V HN 0.899 nan 8.190 nan 0.000 0.425 73 E N 2.544 122.808 120.200 0.106 0.000 2.259 73 E HA 0.258 4.608 4.350 -0.000 0.000 0.281 73 E C -1.154 175.536 176.600 0.150 0.000 1.037 73 E CA -0.290 56.185 56.400 0.126 0.000 0.854 73 E CB 1.270 31.022 29.700 0.087 0.000 1.051 73 E HN 0.602 nan 8.360 nan 0.000 0.409 74 Y N 2.398 122.748 120.300 0.083 0.000 2.330 74 Y HA 0.190 4.740 4.550 -0.000 0.000 0.341 74 Y C -0.045 175.896 175.900 0.069 0.000 1.278 74 Y CA 0.273 58.433 58.100 0.100 0.000 1.453 74 Y CB 1.156 39.676 38.460 0.100 0.000 1.342 74 Y HN 0.418 nan 8.280 nan 0.000 0.590 75 S N 1.083 116.157 115.700 -1.043 0.000 2.560 75 S HA 0.234 4.704 4.470 -0.000 0.000 0.283 75 S C -0.020 174.104 174.600 -0.793 0.000 1.141 75 S CA -0.197 57.608 58.200 -0.659 0.000 0.902 75 S CB 0.407 63.459 63.200 -0.247 0.000 1.104 75 S HN 0.878 nan 8.310 nan 0.000 0.454 76 S N 2.150 117.637 115.700 -0.354 0.000 2.489 76 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 76 S C 0.349 175.038 174.600 0.149 0.000 0.995 76 S CA 0.530 58.719 58.200 -0.017 0.000 0.934 76 S CB -0.430 62.813 63.200 0.071 0.000 0.771 76 S HN 0.745 nan 8.310 nan 0.000 0.522 77 D N 0.719 121.128 120.400 0.015 0.000 2.317 77 D HA 0.287 4.927 4.640 -0.000 0.000 0.252 77 D C 0.872 177.129 176.300 -0.071 0.000 1.174 77 D CA -0.474 53.529 54.000 0.005 0.000 0.866 77 D CB 0.826 41.611 40.800 -0.026 0.000 1.127 77 D HN -0.009 nan 8.370 nan 0.000 0.467 78 L N 4.168 125.313 121.223 -0.130 0.000 2.012 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 78 L C 1.988 178.726 176.870 -0.220 0.000 1.073 78 L CA 1.904 56.537 54.840 -0.345 0.000 0.748 78 L CB -0.596 41.262 42.059 -0.334 0.000 0.891 78 L HN 0.735 nan 8.230 nan 0.000 0.431 79 E N -0.899 119.225 120.200 -0.127 0.000 2.077 79 E HA -0.321 4.029 4.350 -0.000 0.000 0.193 79 E C 2.343 178.903 176.600 -0.067 0.000 0.989 79 E CA 1.184 57.532 56.400 -0.087 0.000 0.800 79 E CB -0.076 29.588 29.700 -0.060 0.000 0.746 79 E HN 0.360 nan 8.360 nan 0.000 0.452 80 R N 0.812 121.271 120.500 -0.068 0.000 2.070 80 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 80 R C 2.368 178.638 176.300 -0.049 0.000 1.137 80 R CA 1.640 57.710 56.100 -0.050 0.000 0.945 80 R CB -0.656 29.612 30.300 -0.054 0.000 0.845 80 R HN 0.355 nan 8.270 nan 0.000 0.430 81 I N 0.008 120.525 120.570 -0.089 0.000 2.614 81 I HA -0.193 3.977 4.170 -0.000 0.000 0.258 81 I C 1.328 177.432 176.117 -0.021 0.000 1.189 81 I CA 0.790 62.050 61.300 -0.068 0.000 1.462 81 I CB 0.176 38.116 38.000 -0.100 0.000 1.092 81 I HN 0.092 nan 8.210 nan 0.000 0.442 82 V N 0.854 120.753 119.914 -0.025 0.000 2.379 82 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 82 V C 2.314 178.512 176.094 0.174 0.000 1.044 82 V CA 1.684 64.035 62.300 0.085 0.000 1.036 82 V CB -0.540 31.291 31.823 0.013 0.000 0.664 82 V HN 0.374 nan 8.190 nan 0.000 0.453 83 K N 0.193 120.639 120.400 0.077 0.000 2.147 83 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 83 K C 1.861 178.516 176.600 0.091 0.000 1.049 83 K CA 1.703 58.041 56.287 0.085 0.000 0.936 83 K CB -0.287 32.232 32.500 0.032 0.000 0.722 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 N N 0.610 119.344 118.700 0.056 0.000 2.270 84 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 84 N C 1.579 177.096 175.510 0.012 0.000 1.016 84 N CA 0.531 53.602 53.050 0.035 0.000 0.870 84 N CB 0.034 38.536 38.487 0.025 0.000 0.979 84 N HN 0.054 nan 8.380 nan 0.000 0.431 85 L N -0.380 120.847 121.223 0.006 0.000 2.395 85 L HA 0.019 4.359 4.340 -0.000 0.000 0.218 85 L C -0.202 176.402 176.870 -0.443 0.000 1.130 85 L CA 0.662 55.395 54.840 -0.179 0.000 0.826 85 L CB 0.143 42.096 42.059 -0.177 0.000 0.941 85 L HN 0.102 nan 8.230 nan 0.000 0.451 86 F N -1.357 118.588 119.950 -0.009 0.000 2.584 86 F HA 0.306 4.833 4.527 -0.000 0.000 0.328 86 F C -1.707 174.090 175.800 -0.005 0.000 1.407 86 F CA -1.738 56.258 58.000 -0.008 0.000 1.145 86 F CB 0.330 39.321 39.000 -0.014 0.000 1.440 86 F HN -0.182 nan 8.300 nan 0.000 0.580 87 P HA -0.126 nan 4.420 nan 0.000 0.215 87 P C 1.845 179.186 177.300 0.068 0.000 1.153 87 P CA 1.313 64.451 63.100 0.064 0.000 0.853 87 P CB 0.267 31.985 31.700 0.029 0.000 0.788 88 G N -1.222 107.621 108.800 0.073 0.000 2.848 88 G HA2 0.120 4.080 3.960 -0.000 0.000 0.208 88 G HA3 0.120 4.080 3.960 -0.000 0.000 0.208 88 G C 0.223 175.163 174.900 0.068 0.000 1.152 88 G CA 0.163 45.300 45.100 0.062 0.000 0.789 88 G HN 0.192 nan 8.290 nan 0.000 0.531 89 V N -0.623 119.345 119.914 0.091 0.000 3.001 89 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 89 V C -0.530 175.585 176.094 0.036 0.000 1.099 89 V CA -1.371 60.965 62.300 0.060 0.000 0.989 89 V CB 2.264 34.126 31.823 0.063 0.000 1.040 89 V HN 0.113 nan 8.190 nan 0.000 0.434 90 K N 3.125 123.528 120.400 0.005 0.000 2.240 90 K HA 0.465 4.785 4.320 -0.000 0.000 0.271 90 K C -1.010 175.570 176.600 -0.033 0.000 1.018 90 K CA -0.167 56.116 56.287 -0.007 0.000 0.874 90 K CB 0.531 33.026 32.500 -0.009 0.000 1.098 90 K HN 0.435 nan 8.250 nan 0.000 0.458 91 I N 5.288 125.836 120.570 -0.036 0.000 2.312 91 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 91 I C 0.914 176.999 176.117 -0.054 0.000 1.031 91 I CA 0.027 61.286 61.300 -0.068 0.000 1.293 91 I CB 0.962 38.921 38.000 -0.068 0.000 1.403 91 I HN 0.847 nan 8.210 nan 0.000 0.484 92 E N 3.896 124.059 120.200 -0.061 0.000 2.086 92 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 92 E C 0.325 176.897 176.600 -0.047 0.000 0.975 92 E CA 0.682 57.054 56.400 -0.047 0.000 0.813 92 E CB 0.305 29.977 29.700 -0.046 0.000 0.768 92 E HN 0.757 nan 8.360 nan 0.000 0.457 93 S N -0.134 115.530 115.700 -0.060 0.000 2.595 93 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 93 S C -1.111 173.446 174.600 -0.071 0.000 1.145 93 S CA -1.183 56.983 58.200 -0.056 0.000 0.825 93 S CB 0.904 64.077 63.200 -0.045 0.000 1.107 93 S HN 0.259 nan 8.310 nan 0.000 0.461 94 I N -0.735 119.795 120.570 -0.066 0.000 2.828 94 I HA 0.741 4.911 4.170 -0.000 0.000 0.302 94 I C -1.413 174.670 176.117 -0.058 0.000 1.101 94 I CA -0.874 60.382 61.300 -0.074 0.000 1.031 94 I CB 2.364 40.313 38.000 -0.085 0.000 1.231 94 I HN 0.584 nan 8.210 nan 0.000 0.427 95 N N 3.853 122.520 118.700 -0.055 0.000 2.410 95 N HA 0.434 5.174 4.740 -0.000 0.000 0.287 95 N C -1.318 174.170 175.510 -0.036 0.000 1.044 95 N CA -0.366 52.660 53.050 -0.040 0.000 0.881 95 N CB 2.975 41.442 38.487 -0.035 0.000 1.405 95 N HN 0.449 nan 8.380 nan 0.000 0.490 96 V N 2.783 122.680 119.914 -0.028 0.000 2.350 96 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 96 V C 0.544 176.633 176.094 -0.008 0.000 1.028 96 V CA -0.580 61.709 62.300 -0.019 0.000 0.860 96 V CB 1.181 32.996 31.823 -0.013 0.000 0.990 96 V HN 0.388 nan 8.190 nan 0.000 0.453 97 R N 4.181 124.678 120.500 -0.005 0.000 2.265 97 R HA 0.425 4.765 4.340 -0.000 0.000 0.328 97 R C -0.523 175.780 176.300 0.006 0.000 0.969 97 R CA -0.272 55.827 56.100 -0.001 0.000 0.832 97 R CB 1.295 31.593 30.300 -0.004 0.000 1.139 97 R HN 0.903 nan 8.270 nan 0.000 0.457 98 E N 3.836 124.041 120.200 0.009 0.000 2.187 98 E HA 0.350 4.700 4.350 -0.000 0.000 0.268 98 E C -1.190 175.417 176.600 0.011 0.000 0.896 98 E CA -0.669 55.739 56.400 0.014 0.000 0.766 98 E CB 1.489 31.201 29.700 0.019 0.000 1.142 98 E HN 0.440 nan 8.360 nan 0.000 0.408 99 R N 4.218 124.725 120.500 0.011 0.000 2.512 99 R HA 0.225 4.565 4.340 -0.000 0.000 0.291 99 R C -0.929 175.377 176.300 0.010 0.000 1.097 99 R CA -0.111 55.994 56.100 0.009 0.000 0.940 99 R CB 0.357 30.662 30.300 0.007 0.000 1.198 99 R HN 0.969 nan 8.270 nan 0.000 0.429 100 N N 2.731 121.436 118.700 0.010 0.000 2.747 100 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 100 N C 0.505 176.022 175.510 0.012 0.000 1.107 100 N CA 0.801 53.857 53.050 0.010 0.000 0.707 100 N CB -0.650 37.842 38.487 0.008 0.000 1.054 100 N HN 1.072 nan 8.380 nan 0.000 0.555 101 G N -1.864 106.945 108.800 0.015 0.000 2.179 101 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 101 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 101 G C 0.065 174.978 174.900 0.021 0.000 0.977 101 G CA 0.278 45.389 45.100 0.018 0.000 0.641 101 G HN 0.401 nan 8.290 nan 0.000 0.533 102 V N 1.592 121.517 119.914 0.019 0.000 2.348 102 V HA 0.400 4.520 4.120 -0.000 0.000 0.270 102 V C 0.567 176.674 176.094 0.022 0.000 1.037 102 V CA -0.362 61.950 62.300 0.020 0.000 0.872 102 V CB 1.315 33.148 31.823 0.015 0.000 1.002 102 V HN 0.295 nan 8.190 nan 0.000 0.464 103 K N 4.516 124.934 120.400 0.029 0.000 2.183 103 K HA 0.504 4.824 4.320 -0.000 0.000 0.274 103 K C -0.395 176.219 176.600 0.024 0.000 1.009 103 K CA -0.401 55.904 56.287 0.031 0.000 0.888 103 K CB 1.637 34.166 32.500 0.048 0.000 1.078 103 K HN 0.680 nan 8.250 nan 0.000 0.459 104 Q N 2.648 122.456 119.800 0.014 0.000 2.356 104 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 104 Q C -1.641 174.357 176.000 -0.005 0.000 1.058 104 Q CA -0.797 55.010 55.803 0.007 0.000 0.802 104 Q CB 2.041 30.780 28.738 0.003 0.000 1.303 104 Q HN 0.355 nan 8.270 nan 0.000 0.444 105 V N 3.804 123.712 119.914 -0.011 0.000 2.409 105 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 105 V C -0.546 175.525 176.094 -0.038 0.000 1.020 105 V CA -0.674 61.608 62.300 -0.030 0.000 0.848 105 V CB 1.795 33.593 31.823 -0.040 0.000 0.990 105 V HN 0.614 nan 8.190 nan 0.000 0.430 106 V N 6.711 126.596 119.914 -0.049 0.000 2.347 106 V HA 0.473 4.593 4.120 -0.000 0.000 0.280 106 V C -0.046 175.996 176.094 -0.087 0.000 1.021 106 V CA -0.352 61.912 62.300 -0.060 0.000 0.847 106 V CB 1.512 33.307 31.823 -0.047 0.000 0.990 106 V HN 0.669 nan 8.190 nan 0.000 0.444 107 I N 4.987 125.482 120.570 -0.124 0.000 2.315 107 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 107 I C 0.274 176.295 176.117 -0.160 0.000 1.006 107 I CA -0.330 60.864 61.300 -0.176 0.000 1.265 107 I CB 1.135 38.946 38.000 -0.314 0.000 1.387 107 I HN 0.507 nan 8.210 nan 0.000 0.475 108 K N 7.472 127.794 120.400 -0.129 0.000 2.253 108 K HA 0.559 4.879 4.320 -0.000 0.000 0.277 108 K C -0.760 175.776 176.600 -0.106 0.000 1.053 108 K CA -0.502 55.724 56.287 -0.102 0.000 0.892 108 K CB 1.094 33.550 32.500 -0.073 0.000 1.102 108 K HN 0.555 nan 8.250 nan 0.000 0.469 109 V N 0.484 120.337 119.914 -0.102 0.000 3.158 109 V HA 0.588 4.708 4.120 -0.000 0.000 0.315 109 V C -0.091 175.969 176.094 -0.058 0.000 1.148 109 V CA -0.978 61.270 62.300 -0.087 0.000 1.042 109 V CB 1.406 33.165 31.823 -0.106 0.000 1.101 109 V HN 0.825 nan 8.190 nan 0.000 0.448 110 S N -0.025 115.649 115.700 -0.043 0.000 2.593 110 S HA 0.164 4.634 4.470 -0.000 0.000 0.269 110 S C 1.008 175.592 174.600 -0.028 0.000 1.334 110 S CA 0.588 58.769 58.200 -0.031 0.000 1.015 110 S CB 0.901 64.088 63.200 -0.022 0.000 0.912 110 S HN 1.063 nan 8.310 nan 0.000 0.541 111 E N 1.342 121.529 120.200 -0.022 0.000 2.086 111 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 111 E C 0.915 177.506 176.600 -0.015 0.000 1.012 111 E CA 2.174 58.563 56.400 -0.018 0.000 0.812 111 E CB -0.450 29.241 29.700 -0.015 0.000 0.743 111 E HN 0.797 nan 8.360 nan 0.000 0.453 112 D N 0.712 121.105 120.400 -0.012 0.000 2.084 112 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 112 D C 1.606 177.903 176.300 -0.006 0.000 0.985 112 D CA 0.995 54.990 54.000 -0.007 0.000 0.826 112 D CB -0.553 40.243 40.800 -0.005 0.000 0.978 112 D HN 0.188 nan 8.370 nan 0.000 0.456 113 D N 0.344 120.738 120.400 -0.010 0.000 2.351 113 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 113 D C 1.816 178.109 176.300 -0.012 0.000 0.968 113 D CA 0.316 54.312 54.000 -0.008 0.000 0.899 113 D CB 0.028 40.820 40.800 -0.013 0.000 0.907 113 D HN 0.227 nan 8.370 nan 0.000 0.514 114 K N 0.367 120.756 120.400 -0.020 0.000 2.044 114 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 114 K C 2.043 178.638 176.600 -0.008 0.000 1.049 114 K CA 1.695 57.967 56.287 -0.025 0.000 0.927 114 K CB -0.315 32.171 32.500 -0.025 0.000 0.713 114 K HN 0.113 nan 8.250 nan 0.000 0.443 115 G N 0.218 109.019 108.800 0.001 0.000 2.459 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 115 G C 1.572 176.488 174.900 0.027 0.000 1.183 115 G CA 1.037 46.144 45.100 0.012 0.000 0.776 115 G HN 0.467 nan 8.290 nan 0.000 0.552 116 A N 0.926 123.764 122.820 0.029 0.000 2.019 116 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 116 A C 2.752 180.388 177.584 0.086 0.000 1.164 116 A CA 2.092 54.158 52.037 0.049 0.000 0.644 116 A CB -0.605 18.420 19.000 0.042 0.000 0.805 116 A HN 0.757 nan 8.150 nan 0.000 0.449 117 A N 0.223 123.083 122.820 0.067 0.000 1.845 117 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 117 A C 2.196 179.894 177.584 0.190 0.000 1.195 117 A CA 1.526 53.618 52.037 0.092 0.000 0.616 117 A CB -0.688 18.267 19.000 -0.075 0.000 0.832 117 A HN 0.704 nan 8.150 nan 0.000 0.443 118 I N -1.331 119.299 120.570 0.100 0.000 2.286 118 I HA 0.114 4.284 4.170 -0.000 0.000 0.248 118 I C 1.142 177.329 176.117 0.117 0.000 1.115 118 I CA 1.205 62.575 61.300 0.117 0.000 1.392 118 I CB -0.493 37.540 38.000 0.055 0.000 1.065 118 I HN 0.648 nan 8.210 nan 0.000 0.418 119 G N 1.458 110.310 108.800 0.087 0.000 2.781 119 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.683 119 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.683 119 G C -0.358 174.566 174.900 0.040 0.000 1.390 119 G CA -0.124 45.013 45.100 0.062 0.000 0.850 119 G HN 0.570 nan 8.290 nan 0.000 0.557 120 K N 0.620 121.037 120.400 0.028 0.000 2.412 120 K HA 0.436 4.756 4.320 -0.000 0.000 0.281 120 K C 1.564 178.175 176.600 0.019 0.000 1.027 120 K CA 1.101 57.401 56.287 0.020 0.000 0.989 120 K CB -0.092 32.417 32.500 0.015 0.000 0.935 120 K HN 2.372 nan 8.250 nan 0.000 0.475 121 G N 2.864 111.674 108.800 0.017 0.000 2.168 121 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 121 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 121 G C 0.718 175.629 174.900 0.020 0.000 0.997 121 G CA 0.592 45.701 45.100 0.015 0.000 0.708 121 G HN 1.396 nan 8.290 nan 0.000 0.520 122 G N -0.047 108.770 108.800 0.029 0.000 2.168 122 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 122 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 122 G C 1.345 176.268 174.900 0.039 0.000 0.997 122 G CA 1.593 46.717 45.100 0.040 0.000 0.708 122 G HN 1.855 nan 8.290 nan 0.000 0.520 123 K N -0.354 120.061 120.400 0.025 0.000 2.089 123 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 123 K C 1.988 178.584 176.600 -0.007 0.000 1.048 123 K CA 1.836 58.128 56.287 0.007 0.000 0.926 123 K CB -0.363 32.138 32.500 0.001 0.000 0.714 123 K HN 0.372 nan 8.250 nan 0.000 0.448 124 N N 1.007 119.715 118.700 0.014 0.000 2.109 124 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 124 N C 2.055 177.574 175.510 0.015 0.000 1.034 124 N CA 1.526 54.551 53.050 -0.041 0.000 0.846 124 N CB -0.563 37.961 38.487 0.061 0.000 1.010 124 N HN 0.072 nan 8.380 nan 0.000 0.425 125 V N 1.791 121.823 119.914 0.198 0.000 2.568 125 V HA -0.195 3.925 4.120 -0.000 0.000 0.253 125 V C 2.083 178.248 176.094 0.118 0.000 1.072 125 V CA 1.492 63.938 62.300 0.244 0.000 1.084 125 V CB -0.471 31.449 31.823 0.163 0.000 0.676 125 V HN 0.317 nan 8.190 nan 0.000 0.469 126 K N -0.168 120.265 120.400 0.054 0.000 2.116 126 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 126 K C 2.412 179.011 176.600 -0.001 0.000 1.052 126 K CA 0.932 57.234 56.287 0.025 0.000 0.952 126 K CB -0.176 32.333 32.500 0.014 0.000 0.729 126 K HN 0.302 nan 8.250 nan 0.000 0.446 127 R N 1.006 121.482 120.500 -0.039 0.000 2.075 127 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 127 R C 2.191 178.455 176.300 -0.060 0.000 1.126 127 R CA 1.336 57.395 56.100 -0.067 0.000 0.963 127 R CB -0.160 30.069 30.300 -0.117 0.000 0.858 127 R HN 0.169 nan 8.270 nan 0.000 0.435 128 A N 1.315 124.092 122.820 -0.071 0.000 1.877 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 128 A C 2.204 179.818 177.584 0.051 0.000 1.186 128 A CA 1.200 53.233 52.037 -0.008 0.000 0.620 128 A CB -0.641 18.428 19.000 0.114 0.000 0.822 128 A HN 0.280 nan 8.150 nan 0.000 0.443 129 R N -0.261 120.275 120.500 0.061 0.000 2.105 129 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 129 R C 2.073 178.399 176.300 0.044 0.000 1.135 129 R CA 1.560 57.693 56.100 0.056 0.000 0.967 129 R CB -0.544 29.785 30.300 0.049 0.000 0.861 129 R HN 0.606 nan 8.270 nan 0.000 0.442 130 L N 0.569 121.808 121.223 0.027 0.000 2.005 130 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 130 L C 2.283 179.173 176.870 0.033 0.000 1.072 130 L CA 1.392 56.242 54.840 0.018 0.000 0.744 130 L CB -0.265 41.792 42.059 -0.004 0.000 0.895 130 L HN 0.038 nan 8.230 nan 0.000 0.433 131 V N 0.374 120.311 119.914 0.039 0.000 2.307 131 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 131 V C 2.471 178.659 176.094 0.157 0.000 1.045 131 V CA 1.647 63.993 62.300 0.077 0.000 1.024 131 V CB -0.437 31.425 31.823 0.066 0.000 0.651 131 V HN 0.403 nan 8.190 nan 0.000 0.449 132 L N 0.084 121.395 121.223 0.147 0.000 2.141 132 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 132 L C 2.703 179.709 176.870 0.226 0.000 1.094 132 L CA 1.597 56.566 54.840 0.214 0.000 0.763 132 L CB -0.681 41.421 42.059 0.073 0.000 0.908 132 L HN 0.431 nan 8.230 nan 0.000 0.437 133 S N 0.327 116.106 115.700 0.132 0.000 2.356 133 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 133 S C 2.012 176.667 174.600 0.090 0.000 1.032 133 S CA 1.456 59.715 58.200 0.098 0.000 1.005 133 S CB 0.060 63.295 63.200 0.059 0.000 0.867 133 S HN 0.211 nan 8.310 nan 0.000 0.449 134 K N 0.673 121.120 120.400 0.078 0.000 2.296 134 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 134 K C 1.731 178.354 176.600 0.038 0.000 1.048 134 K CA 0.707 57.017 56.287 0.038 0.000 0.966 134 K CB -0.188 32.316 32.500 0.006 0.000 0.754 134 K HN 0.399 nan 8.250 nan 0.000 0.466 135 L N -1.968 119.330 121.223 0.125 0.000 2.425 135 L HA 0.176 4.516 4.340 -0.000 0.000 0.215 135 L C 0.610 177.373 176.870 -0.177 0.000 1.065 135 L CA 0.398 55.262 54.840 0.041 0.000 0.842 135 L CB 0.233 42.440 42.059 0.246 0.000 1.033 135 L HN 0.021 nan 8.230 nan 0.000 0.474 136 F N -0.877 119.122 119.950 0.081 0.000 2.746 136 F HA 0.402 4.929 4.527 -0.000 0.000 0.320 136 F C 1.508 177.335 175.800 0.045 0.000 1.097 136 F CA 0.151 58.191 58.000 0.067 0.000 1.195 136 F CB 0.556 39.592 39.000 0.060 0.000 1.056 136 F HN 0.018 nan 8.300 nan 0.000 0.562 137 G N 0.937 109.847 108.800 0.183 0.000 2.143 137 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 137 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 137 G C 0.007 174.973 174.900 0.109 0.000 0.981 137 G CA 0.108 45.276 45.100 0.113 0.000 0.665 137 G HN 0.137 nan 8.290 nan 0.000 0.528 138 V N 0.396 120.391 119.914 0.134 0.000 2.508 138 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 138 V C 1.244 177.377 176.094 0.065 0.000 1.041 138 V CA 0.524 62.877 62.300 0.087 0.000 1.016 138 V CB 1.573 33.440 31.823 0.073 0.000 0.984 138 V HN 0.300 nan 8.190 nan 0.000 0.478 139 E N 2.980 123.208 120.200 0.046 0.000 2.481 139 E HA 0.233 4.583 4.350 -0.000 0.000 0.198 139 E C 0.250 176.868 176.600 0.030 0.000 1.027 139 E CA 0.226 56.648 56.400 0.036 0.000 0.900 139 E CB 0.273 29.991 29.700 0.029 0.000 0.993 139 E HN 0.643 nan 8.360 nan 0.000 0.482 140 K N -0.481 119.936 120.400 0.029 0.000 2.570 140 K HA 0.342 4.662 4.320 -0.000 0.000 0.256 140 K C -1.765 174.848 176.600 0.021 0.000 0.939 140 K CA -0.480 55.821 56.287 0.024 0.000 0.833 140 K CB 1.429 33.939 32.500 0.017 0.000 1.318 140 K HN -0.181 nan 8.250 nan 0.000 0.433 141 V N 3.527 123.458 119.914 0.028 0.000 2.555 141 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 141 V C -0.752 175.351 176.094 0.015 0.000 1.038 141 V CA -0.802 61.514 62.300 0.027 0.000 0.887 141 V CB 1.794 33.658 31.823 0.069 0.000 0.991 141 V HN 0.518 nan 8.190 nan 0.000 0.434 142 V N 4.834 124.740 119.914 -0.014 0.000 2.760 142 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 142 V C -0.789 175.266 176.094 -0.065 0.000 1.077 142 V CA -0.587 61.697 62.300 -0.026 0.000 0.910 142 V CB 2.231 34.040 31.823 -0.023 0.000 1.008 142 V HN 0.613 nan 8.190 nan 0.000 0.424 143 I N 4.152 124.683 120.570 -0.066 0.000 2.331 143 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 143 I C 0.161 176.232 176.117 -0.076 0.000 0.998 143 I CA -0.040 61.196 61.300 -0.105 0.000 1.267 143 I CB 1.157 39.098 38.000 -0.098 0.000 1.386 143 I HN 0.740 nan 8.210 nan 0.000 0.476 144 R N 0.000 120.448 120.500 -0.086 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 144 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535