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 3oii_1_A DATA FIRST_RESID 28 DATA SEQUENCE PPVLTSKDKI TKRMIVVLAM ASLETHKIXX XXXXXXXYVL LNCDDHQGLL DATA SEQUENCE KKMGRDISEA RPDITHQCLL TLLDSPINKA GKLQVYIQTS RGILIEVNPT DATA SEQUENCE VRIPRTFKRF SGLMVQLLHK LSIRSVNSEE KLLKVIKNPI TDHLPTKCRK DATA SEQUENCE VTLSFDAPVI RVQDYIEKLD DDESICVFVG AMARGKDNFA DEYVDEKVGL DATA SEQUENCE SNYPLSASVA CSKFCHGAED AWNIL 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.297 177.300 -0.005 0.000 1.155 28 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 28 P CB 0.000 31.700 31.700 0.001 0.000 0.726 29 P HA 0.253 nan 4.420 nan 0.000 0.272 29 P C -0.343 176.953 177.300 -0.007 0.000 1.223 29 P CA -0.193 62.903 63.100 -0.007 0.000 0.784 29 P CB 1.046 32.741 31.700 -0.008 0.000 0.923 30 V N 2.922 122.832 119.914 -0.008 0.000 2.455 30 V HA 0.085 4.204 4.120 -0.001 0.000 0.273 30 V C 0.858 176.945 176.094 -0.011 0.000 1.045 30 V CA -0.427 61.866 62.300 -0.011 0.000 0.976 30 V CB 0.274 32.089 31.823 -0.014 0.000 0.993 30 V HN 0.390 nan 8.190 nan 0.000 0.475 31 L N 5.837 127.053 121.223 -0.012 0.000 2.380 31 L HA 0.494 4.833 4.340 -0.001 0.000 0.273 31 L C 0.678 177.537 176.870 -0.018 0.000 1.138 31 L CA 0.326 55.163 54.840 -0.007 0.000 0.832 31 L CB 1.276 43.335 42.059 0.001 0.000 1.124 31 L HN 0.909 nan 8.230 nan 0.000 0.454 32 T N -2.392 112.163 114.554 0.001 0.000 2.838 32 T HA 0.203 4.552 4.350 -0.001 0.000 0.292 32 T C 0.885 175.624 174.700 0.066 0.000 1.113 32 T CA -0.104 61.998 62.100 0.003 0.000 1.008 32 T CB 1.492 70.360 68.868 0.001 0.000 1.259 32 T HN 0.530 nan 8.240 nan 0.000 0.520 33 S N 0.069 115.841 115.700 0.120 0.000 2.465 33 S HA -0.115 4.355 4.470 -0.001 0.000 0.241 33 S C 1.553 176.238 174.600 0.141 0.000 1.000 33 S CA 0.727 59.053 58.200 0.210 0.000 0.964 33 S CB -0.719 62.683 63.200 0.336 0.000 0.763 33 S HN 0.738 nan 8.310 nan 0.000 0.512 34 K N 1.018 121.474 120.400 0.093 0.000 2.211 34 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 34 K C 0.388 177.018 176.600 0.050 0.000 1.050 34 K CA 0.971 57.297 56.287 0.065 0.000 0.945 34 K CB -0.196 32.330 32.500 0.044 0.000 0.732 34 K HN 0.404 nan 8.250 nan 0.000 0.451 35 D N 1.326 121.755 120.400 0.049 0.000 2.347 35 D HA 0.062 4.701 4.640 -0.001 0.000 0.235 35 D C -0.220 176.108 176.300 0.047 0.000 1.149 35 D CA 0.115 54.138 54.000 0.037 0.000 0.850 35 D CB 0.912 41.728 40.800 0.027 0.000 1.061 35 D HN -0.119 nan 8.370 nan 0.000 0.487 36 K N 3.928 124.350 120.400 0.037 0.000 2.455 36 K HA 0.199 4.518 4.320 -0.001 0.000 0.206 36 K C 0.720 177.336 176.600 0.027 0.000 1.027 36 K CA -0.336 55.973 56.287 0.038 0.000 1.113 36 K CB 1.078 33.595 32.500 0.028 0.000 0.850 36 K HN 0.426 nan 8.250 nan 0.000 0.503 37 I N 0.180 120.761 120.570 0.019 0.000 3.673 37 I HA -0.002 4.167 4.170 -0.001 0.000 0.281 37 I C 0.673 176.788 176.117 -0.002 0.000 1.182 37 I CA 0.597 61.902 61.300 0.007 0.000 1.391 37 I CB -0.141 37.859 38.000 0.000 0.000 1.383 37 I HN -0.114 nan 8.210 nan 0.000 0.456 38 T N 4.158 118.708 114.554 -0.007 0.000 2.905 38 T HA -0.068 4.282 4.350 -0.001 0.000 0.299 38 T C 0.488 175.165 174.700 -0.038 0.000 1.024 38 T CA 0.288 62.370 62.100 -0.030 0.000 1.151 38 T CB 0.237 69.089 68.868 -0.026 0.000 0.987 38 T HN 0.106 nan 8.240 nan 0.000 0.535 39 K N 3.946 124.293 120.400 -0.088 0.000 2.379 39 K HA 0.218 4.537 4.320 -0.001 0.000 0.284 39 K C 0.510 177.016 176.600 -0.157 0.000 1.044 39 K CA -0.329 55.888 56.287 -0.117 0.000 0.974 39 K CB 0.368 32.737 32.500 -0.219 0.000 0.962 39 K HN 0.743 nan 8.250 nan 0.000 0.474 40 R N 3.332 123.835 120.500 0.005 0.000 2.766 40 R HA 0.347 4.686 4.340 -0.001 0.000 0.270 40 R C -1.484 175.061 176.300 0.408 0.000 1.035 40 R CA -1.082 55.096 56.100 0.131 0.000 0.911 40 R CB 0.878 31.238 30.300 0.099 0.000 1.243 40 R HN 0.579 nan 8.270 nan 0.000 0.460 41 M N 1.736 121.613 119.600 0.462 0.000 2.300 41 M HA 0.471 4.950 4.480 -0.001 0.000 0.348 41 M C -1.580 174.822 176.300 0.170 0.000 1.151 41 M CA -0.832 54.665 55.300 0.328 0.000 1.046 41 M CB 1.295 34.060 32.600 0.276 0.000 1.647 41 M HN 0.606 nan 8.290 nan 0.000 0.451 42 I N 4.386 125.011 120.570 0.092 0.000 2.509 42 I HA 0.534 4.703 4.170 -0.001 0.000 0.293 42 I C -1.005 175.071 176.117 -0.068 0.000 1.020 42 I CA -0.621 60.706 61.300 0.044 0.000 1.088 42 I CB 2.170 40.218 38.000 0.081 0.000 1.267 42 I HN 0.364 nan 8.210 nan 0.000 0.430 43 V N 6.057 125.933 119.914 -0.064 0.000 2.540 43 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 43 V C -0.535 175.482 176.094 -0.129 0.000 1.035 43 V CA -0.773 61.442 62.300 -0.143 0.000 0.873 43 V CB 2.228 33.994 31.823 -0.095 0.000 0.992 43 V HN 0.409 nan 8.190 nan 0.000 0.428 44 V N 6.082 125.833 119.914 -0.271 0.000 2.384 44 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 44 V C -0.167 175.867 176.094 -0.099 0.000 1.020 44 V CA -0.500 61.664 62.300 -0.228 0.000 0.850 44 V CB 1.644 33.104 31.823 -0.605 0.000 0.987 44 V HN 0.639 nan 8.190 nan 0.000 0.436 45 L N 5.277 126.482 121.223 -0.030 0.000 2.282 45 L HA 0.646 4.985 4.340 -0.001 0.000 0.287 45 L C 0.645 177.497 176.870 -0.029 0.000 1.075 45 L CA 0.035 54.855 54.840 -0.033 0.000 0.839 45 L CB 0.782 42.839 42.059 -0.004 0.000 1.219 45 L HN 0.747 nan 8.230 nan 0.000 0.434 46 A N 4.196 126.945 122.820 -0.119 0.000 2.269 46 A HA 0.679 4.998 4.320 -0.001 0.000 0.319 46 A C 0.824 178.263 177.584 -0.241 0.000 1.110 46 A CA -0.567 51.387 52.037 -0.138 0.000 0.847 46 A CB 0.845 19.705 19.000 -0.234 0.000 1.161 46 A HN 0.737 nan 8.150 nan 0.000 0.497 47 M N -1.442 118.096 119.600 -0.103 0.000 2.333 47 M HA -0.213 4.266 4.480 -0.001 0.000 0.199 47 M C 0.697 176.981 176.300 -0.027 0.000 0.376 47 M CA 0.967 56.238 55.300 -0.049 0.000 0.440 47 M CB -2.867 29.690 32.600 -0.073 0.000 1.506 47 M HN 1.120 nan 8.290 nan 0.000 0.889 48 A N 1.072 123.893 122.820 0.001 0.000 2.511 48 A HA 0.398 4.717 4.320 -0.001 0.000 0.242 48 A C 1.005 178.632 177.584 0.072 0.000 1.069 48 A CA 0.447 52.509 52.037 0.042 0.000 0.763 48 A CB 0.203 19.245 19.000 0.069 0.000 1.001 48 A HN 0.743 nan 8.150 nan 0.000 0.498 49 S N 2.753 118.508 115.700 0.092 0.000 2.835 49 S HA 0.554 5.024 4.470 -0.001 0.000 0.286 49 S C -0.557 174.123 174.600 0.133 0.000 1.194 49 S CA -0.465 57.796 58.200 0.100 0.000 1.031 49 S CB -0.458 62.797 63.200 0.092 0.000 1.216 49 S HN 0.507 nan 8.310 nan 0.000 0.502 50 L N 2.834 124.125 121.223 0.114 0.000 2.388 50 L HA 0.592 4.932 4.340 -0.001 0.000 0.267 50 L C -0.282 176.639 176.870 0.085 0.000 0.995 50 L CA -0.120 54.783 54.840 0.105 0.000 0.864 50 L CB 1.270 43.379 42.059 0.084 0.000 1.216 50 L HN 0.708 nan 8.230 nan 0.000 0.430 51 E N 2.339 122.597 120.200 0.096 0.000 2.321 51 E HA 0.471 4.820 4.350 -0.001 0.000 0.278 51 E C -1.048 175.626 176.600 0.124 0.000 0.902 51 E CA -0.532 55.930 56.400 0.104 0.000 0.758 51 E CB 2.369 32.130 29.700 0.102 0.000 1.213 51 E HN 0.461 nan 8.360 nan 0.000 0.426 52 T N 0.689 115.342 114.554 0.165 0.000 2.929 52 T HA 0.442 4.792 4.350 -0.001 0.000 0.284 52 T C -0.475 174.380 174.700 0.258 0.000 1.014 52 T CA -0.657 61.584 62.100 0.234 0.000 1.051 52 T CB 1.428 70.538 68.868 0.404 0.000 1.028 52 T HN 0.498 nan 8.240 nan 0.000 0.485 53 H N 0.624 119.741 119.070 0.078 0.000 2.894 53 H HA 0.373 4.926 4.556 -0.004 0.000 0.367 53 H C -1.057 174.120 175.328 -0.251 0.000 1.144 53 H CA -0.737 55.272 56.048 -0.064 0.000 1.180 53 H CB 2.253 31.941 29.762 -0.123 0.000 1.758 53 H HN 0.813 nan 8.280 nan 0.000 0.541 54 K N 5.272 125.190 120.400 -0.805 0.000 2.349 54 K HA 0.227 4.547 4.320 -0.001 0.000 0.289 54 K C 0.279 176.717 176.600 -0.270 0.000 1.064 54 K CA -0.381 55.416 56.287 -0.817 0.000 0.947 54 K CB -0.046 31.806 32.500 -1.079 0.000 1.007 54 K HN 0.455 nan 8.250 nan 0.000 0.478 66 V N 0.623 120.607 119.914 0.116 0.000 3.074 66 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 66 V C -1.302 174.831 176.094 0.065 0.000 1.117 66 V CA -1.254 61.087 62.300 0.069 0.000 1.014 66 V CB 2.250 34.112 31.823 0.065 0.000 1.057 66 V HN 0.585 nan 8.190 nan 0.000 0.438 67 L N 2.474 123.744 121.223 0.078 0.000 2.278 67 L HA 0.476 4.815 4.340 -0.001 0.000 0.287 67 L C -0.078 176.911 176.870 0.199 0.000 1.072 67 L CA 0.004 54.902 54.840 0.098 0.000 0.819 67 L CB 0.323 42.401 42.059 0.031 0.000 1.176 67 L HN 0.715 nan 8.230 nan 0.000 0.435 68 L N 5.524 126.825 121.223 0.129 0.000 2.559 68 L HA 0.076 4.416 4.340 -0.001 0.000 0.274 68 L C -0.167 176.920 176.870 0.361 0.000 1.205 68 L CA 0.277 55.213 54.840 0.160 0.000 0.907 68 L CB -0.003 42.102 42.059 0.076 0.000 1.153 68 L HN 0.893 nan 8.230 nan 0.000 0.490 69 N N 0.956 120.019 118.700 0.605 0.000 2.264 69 N HA 0.140 4.879 4.740 -0.001 0.000 0.288 69 N C 0.125 175.688 175.510 0.089 0.000 1.094 69 N CA -0.909 52.285 53.050 0.240 0.000 0.817 69 N CB 1.214 39.798 38.487 0.162 0.000 1.604 69 N HN 0.427 nan 8.380 nan 0.000 0.473 70 C N 0.909 120.223 119.300 0.024 0.000 2.410 70 C HA -0.092 4.367 4.460 -0.001 0.000 0.281 70 C C 1.528 176.482 174.990 -0.061 0.000 1.318 70 C CA 1.205 60.218 59.018 -0.009 0.000 1.776 70 C CB -1.231 26.499 27.740 -0.016 0.000 1.942 70 C HN 0.803 nan 8.230 nan 0.000 0.508 71 D N 0.394 120.727 120.400 -0.112 0.000 2.123 71 D HA -0.060 4.579 4.640 -0.001 0.000 0.200 71 D C 1.771 177.969 176.300 -0.170 0.000 0.976 71 D CA 1.382 55.305 54.000 -0.130 0.000 0.831 71 D CB -0.438 40.275 40.800 -0.146 0.000 0.974 71 D HN 0.569 nan 8.370 nan 0.000 0.469 72 D N -0.756 119.453 120.400 -0.319 0.000 2.327 72 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 72 D C 0.783 176.809 176.300 -0.457 0.000 0.989 72 D CA 0.632 54.345 54.000 -0.478 0.000 0.873 72 D CB 0.214 40.558 40.800 -0.759 0.000 0.955 72 D HN 0.389 nan 8.370 nan 0.000 0.515 73 H N 0.549 119.621 119.070 0.003 0.000 2.510 73 H HA 0.236 4.789 4.556 -0.004 0.000 0.266 73 H C 1.348 176.661 175.328 -0.025 0.000 1.146 73 H CA -0.053 55.989 56.048 -0.011 0.000 0.993 73 H CB 0.447 30.203 29.762 -0.010 0.000 1.727 73 H HN 0.204 nan 8.280 nan 0.000 0.590 74 Q N 0.506 120.327 119.800 0.035 0.000 2.077 74 Q HA -0.118 4.221 4.340 -0.001 0.000 0.206 74 Q C 2.277 178.286 176.000 0.015 0.000 0.989 74 Q CA 1.664 57.477 55.803 0.016 0.000 0.853 74 Q CB -0.183 28.551 28.738 -0.006 0.000 0.907 74 Q HN 0.419 nan 8.270 nan 0.000 0.418 75 G N 1.640 110.450 108.800 0.016 0.000 2.433 75 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 75 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 75 G C 1.441 176.340 174.900 -0.003 0.000 1.186 75 G CA 0.855 45.959 45.100 0.007 0.000 0.779 75 G HN 0.239 nan 8.290 nan 0.000 0.543 76 L N 0.618 121.841 121.223 0.000 0.000 1.989 76 L HA 0.030 4.369 4.340 -0.001 0.000 0.211 76 L C 2.795 179.613 176.870 -0.088 0.000 1.071 76 L CA 1.524 56.328 54.840 -0.059 0.000 0.749 76 L CB -0.710 41.293 42.059 -0.094 0.000 0.890 76 L HN 0.231 nan 8.230 nan 0.000 0.431 77 L N -0.221 120.973 121.223 -0.049 0.000 2.043 77 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 77 L C 2.749 179.602 176.870 -0.028 0.000 1.075 77 L CA 1.759 56.575 54.840 -0.041 0.000 0.752 77 L CB -0.832 41.229 42.059 0.003 0.000 0.891 77 L HN 0.373 nan 8.230 nan 0.000 0.432 78 K N 1.062 121.452 120.400 -0.017 0.000 2.002 78 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 78 K C 1.982 178.573 176.600 -0.015 0.000 1.048 78 K CA 1.636 57.917 56.287 -0.011 0.000 0.930 78 K CB -0.058 32.438 32.500 -0.006 0.000 0.714 78 K HN 0.282 nan 8.250 nan 0.000 0.438 79 K N 0.064 120.451 120.400 -0.022 0.000 2.283 79 K HA -0.030 4.289 4.320 -0.001 0.000 0.202 79 K C 2.087 178.672 176.600 -0.025 0.000 1.048 79 K CA 0.979 57.254 56.287 -0.020 0.000 0.948 79 K CB -0.047 32.441 32.500 -0.019 0.000 0.742 79 K HN 0.196 nan 8.250 nan 0.000 0.458 80 M N -0.344 119.230 119.600 -0.044 0.000 2.562 80 M HA 0.008 4.487 4.480 -0.001 0.000 0.257 80 M C 0.807 177.098 176.300 -0.016 0.000 1.099 80 M CA 0.666 55.942 55.300 -0.041 0.000 1.099 80 M CB 0.306 32.856 32.600 -0.084 0.000 1.427 80 M HN 0.420 nan 8.290 nan 0.000 0.489 81 G N 1.626 110.419 108.800 -0.012 0.000 2.179 81 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 81 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 81 G C -0.004 174.897 174.900 0.001 0.000 1.010 81 G CA 0.012 45.110 45.100 -0.002 0.000 0.736 81 G HN 0.358 nan 8.290 nan 0.000 0.513 82 R N 0.086 120.584 120.500 -0.002 0.000 2.543 82 R HA 0.390 4.730 4.340 -0.001 0.000 0.268 82 R C -0.224 176.081 176.300 0.008 0.000 1.067 82 R CA -0.787 55.316 56.100 0.005 0.000 1.142 82 R CB 0.327 30.628 30.300 0.002 0.000 1.110 82 R HN 0.255 nan 8.270 nan 0.000 0.549 83 D N 1.277 121.686 120.400 0.014 0.000 2.338 83 D HA 0.051 4.690 4.640 -0.001 0.000 0.255 83 D C 1.232 177.542 176.300 0.016 0.000 1.237 83 D CA -0.021 53.988 54.000 0.015 0.000 0.883 83 D CB 0.432 41.244 40.800 0.019 0.000 1.087 83 D HN 0.423 nan 8.370 nan 0.000 0.485 84 I N 2.515 123.092 120.570 0.012 0.000 2.264 84 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 84 I C 2.200 178.325 176.117 0.013 0.000 1.111 84 I CA 1.272 62.578 61.300 0.012 0.000 1.382 84 I CB -0.173 37.829 38.000 0.005 0.000 1.060 84 I HN 0.460 nan 8.210 nan 0.000 0.418 85 S N 0.608 116.314 115.700 0.011 0.000 2.474 85 S HA -0.201 4.268 4.470 -0.001 0.000 0.235 85 S C 1.682 176.292 174.600 0.016 0.000 0.997 85 S CA 1.200 59.405 58.200 0.009 0.000 0.949 85 S CB -0.422 62.782 63.200 0.007 0.000 0.766 85 S HN 0.717 nan 8.310 nan 0.000 0.517 86 E N 0.729 120.944 120.200 0.025 0.000 2.447 86 E HA 0.306 4.656 4.350 -0.001 0.000 0.195 86 E C 0.698 177.325 176.600 0.045 0.000 1.028 86 E CA 0.322 56.742 56.400 0.033 0.000 0.876 86 E CB -0.055 29.666 29.700 0.036 0.000 0.885 86 E HN 0.531 nan 8.360 nan 0.000 0.500 87 A N 2.207 125.057 122.820 0.049 0.000 2.807 87 A HA 0.269 4.588 4.320 -0.001 0.000 0.307 87 A C -0.198 177.428 177.584 0.071 0.000 1.532 87 A CA -0.629 51.453 52.037 0.074 0.000 1.215 87 A CB -0.074 18.980 19.000 0.090 0.000 1.127 87 A HN 0.040 nan 8.150 nan 0.000 0.543 88 R N 3.082 123.627 120.500 0.075 0.000 2.886 88 R HA 0.202 4.542 4.340 -0.001 0.000 0.306 88 R C -2.364 174.005 176.300 0.115 0.000 1.300 88 R CA -1.687 54.446 56.100 0.056 0.000 1.441 88 R CB 0.684 31.000 30.300 0.026 0.000 1.328 88 R HN 0.481 nan 8.270 nan 0.000 0.629 89 P HA -0.144 nan 4.420 nan 0.000 0.225 89 P C 0.592 178.158 177.300 0.443 0.000 1.148 89 P CA 0.977 64.307 63.100 0.383 0.000 0.779 89 P CB 0.279 32.313 31.700 0.557 0.000 0.780 90 D N 0.382 120.907 120.400 0.208 0.000 2.218 90 D HA -0.153 4.486 4.640 -0.001 0.000 0.204 90 D C 1.955 178.296 176.300 0.069 0.000 0.976 90 D CA 0.778 54.831 54.000 0.089 0.000 0.853 90 D CB -0.921 39.764 40.800 -0.191 0.000 0.939 90 D HN 0.245 nan 8.370 nan 0.000 0.481 91 I N 0.993 121.593 120.570 0.050 0.000 2.202 91 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 91 I C 2.458 178.581 176.117 0.011 0.000 1.091 91 I CA 1.348 62.655 61.300 0.013 0.000 1.368 91 I CB -0.474 37.532 38.000 0.011 0.000 1.058 91 I HN -0.012 nan 8.210 nan 0.000 0.410 92 T N -0.842 113.755 114.554 0.071 0.000 2.746 92 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 92 T C 1.868 176.528 174.700 -0.065 0.000 1.039 92 T CA 1.458 63.599 62.100 0.067 0.000 1.142 92 T CB -0.509 68.489 68.868 0.216 0.000 0.866 92 T HN 0.473 nan 8.240 nan 0.000 0.444 93 H N 0.685 119.526 119.070 -0.382 0.000 2.319 93 H HA -0.117 4.432 4.556 -0.012 0.000 0.299 93 H C 2.538 177.631 175.328 -0.391 0.000 1.092 93 H CA 1.730 57.255 56.048 -0.872 0.000 1.302 93 H CB -0.015 29.210 29.762 -0.894 0.000 1.373 93 H HN 0.398 nan 8.280 nan 0.000 0.497 94 Q N 0.201 119.811 119.800 -0.317 0.000 2.084 94 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 94 Q C 2.613 178.490 176.000 -0.205 0.000 0.978 94 Q CA 1.795 57.420 55.803 -0.297 0.000 0.844 94 Q CB -0.111 28.531 28.738 -0.160 0.000 0.898 94 Q HN 0.527 nan 8.270 nan 0.000 0.426 95 C N 0.362 119.583 119.300 -0.132 0.000 2.429 95 C HA -0.108 4.351 4.460 -0.001 0.000 0.277 95 C C 2.639 177.577 174.990 -0.087 0.000 1.262 95 C CA 0.494 59.462 59.018 -0.083 0.000 1.733 95 C CB -1.048 26.663 27.740 -0.047 0.000 2.010 95 C HN 0.543 nan 8.230 nan 0.000 0.483 96 L N 0.204 121.364 121.223 -0.105 0.000 2.083 96 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 96 L C 2.522 179.338 176.870 -0.090 0.000 1.083 96 L CA 1.367 56.166 54.840 -0.069 0.000 0.752 96 L CB -0.544 41.499 42.059 -0.027 0.000 0.899 96 L HN 0.398 nan 8.230 nan 0.000 0.433 97 L N -1.102 120.018 121.223 -0.171 0.000 2.056 97 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 97 L C 2.617 179.431 176.870 -0.093 0.000 1.078 97 L CA 1.411 56.162 54.840 -0.149 0.000 0.749 97 L CB -0.907 41.004 42.059 -0.248 0.000 0.901 97 L HN 0.232 nan 8.230 nan 0.000 0.433 98 T N 0.380 114.877 114.554 -0.094 0.000 2.684 98 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 98 T C 1.963 176.648 174.700 -0.025 0.000 1.036 98 T CA 1.375 63.443 62.100 -0.053 0.000 1.148 98 T CB -0.204 68.634 68.868 -0.049 0.000 0.863 98 T HN 0.171 nan 8.240 nan 0.000 0.436 99 L N 0.048 121.256 121.223 -0.026 0.000 2.044 99 L HA 0.086 4.425 4.340 -0.001 0.000 0.205 99 L C 2.358 179.225 176.870 -0.004 0.000 1.075 99 L CA 1.001 55.837 54.840 -0.007 0.000 0.747 99 L CB -0.378 41.673 42.059 -0.013 0.000 0.903 99 L HN 0.218 nan 8.230 nan 0.000 0.435 100 L N -0.715 120.500 121.223 -0.014 0.000 2.313 100 L HA -0.100 4.239 4.340 -0.001 0.000 0.214 100 L C 1.549 178.418 176.870 -0.003 0.000 1.119 100 L CA 0.406 55.241 54.840 -0.007 0.000 0.809 100 L CB -0.379 41.675 42.059 -0.008 0.000 0.933 100 L HN 0.230 nan 8.230 nan 0.000 0.449 101 D N -0.183 120.213 120.400 -0.008 0.000 2.363 101 D HA -0.028 4.611 4.640 -0.001 0.000 0.220 101 D C 1.165 177.470 176.300 0.008 0.000 0.994 101 D CA 0.317 54.316 54.000 -0.003 0.000 0.890 101 D CB 0.057 40.850 40.800 -0.013 0.000 0.906 101 D HN 0.280 nan 8.370 nan 0.000 0.530 102 S N 0.360 116.069 115.700 0.015 0.000 2.585 102 S HA 0.183 4.653 4.470 -0.001 0.000 0.273 102 S C -1.811 172.810 174.600 0.035 0.000 1.339 102 S CA -1.106 57.111 58.200 0.029 0.000 1.028 102 S CB 1.847 65.071 63.200 0.040 0.000 0.906 102 S HN -0.221 nan 8.310 nan 0.000 0.528 103 P HA -0.095 nan 4.420 nan 0.000 0.216 103 P C 1.425 178.759 177.300 0.057 0.000 1.150 103 P CA 0.732 63.857 63.100 0.042 0.000 0.843 103 P CB -0.010 31.713 31.700 0.040 0.000 0.787 104 I N -0.996 119.617 120.570 0.071 0.000 2.394 104 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 104 I C 2.024 178.197 176.117 0.093 0.000 1.136 104 I CA 1.499 62.864 61.300 0.109 0.000 1.425 104 I CB -0.194 37.885 38.000 0.131 0.000 1.079 104 I HN -0.128 nan 8.210 nan 0.000 0.425 105 N N 1.070 119.808 118.700 0.064 0.000 2.106 105 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 105 N C 1.750 177.281 175.510 0.035 0.000 1.029 105 N CA 1.483 54.559 53.050 0.043 0.000 0.848 105 N CB -0.027 38.474 38.487 0.024 0.000 1.007 105 N HN 0.078 nan 8.380 nan 0.000 0.423 106 K N 0.471 120.891 120.400 0.033 0.000 2.147 106 K HA 0.046 4.365 4.320 -0.001 0.000 0.205 106 K C 1.601 178.218 176.600 0.028 0.000 1.049 106 K CA 1.019 57.321 56.287 0.025 0.000 0.936 106 K CB -0.734 31.781 32.500 0.023 0.000 0.722 106 K HN 0.312 nan 8.250 nan 0.000 0.446 107 A N 0.143 122.988 122.820 0.042 0.000 2.235 107 A HA 0.242 4.561 4.320 -0.001 0.000 0.208 107 A C 1.268 178.873 177.584 0.036 0.000 1.172 107 A CA 1.008 53.070 52.037 0.042 0.000 0.786 107 A CB -0.395 18.643 19.000 0.063 0.000 0.804 107 A HN 0.367 nan 8.150 nan 0.000 0.479 108 G N -0.857 107.965 108.800 0.036 0.000 2.137 108 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.237 108 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.237 108 G C 0.374 175.294 174.900 0.035 0.000 1.002 108 G CA 0.459 45.574 45.100 0.024 0.000 0.702 108 G HN 0.319 nan 8.290 nan 0.000 0.515 109 K N -0.958 119.486 120.400 0.073 0.000 2.564 109 K HA 0.463 4.782 4.320 -0.001 0.000 0.205 109 K C 0.053 176.756 176.600 0.171 0.000 1.053 109 K CA -0.283 56.072 56.287 0.113 0.000 1.072 109 K CB 0.898 33.496 32.500 0.163 0.000 0.822 109 K HN 0.456 nan 8.250 nan 0.000 0.497 110 L N 0.576 121.864 121.223 0.108 0.000 2.381 110 L HA 0.406 4.745 4.340 -0.001 0.000 0.268 110 L C -1.165 175.725 176.870 0.033 0.000 0.997 110 L CA -0.257 54.638 54.840 0.092 0.000 0.818 110 L CB 1.993 44.095 42.059 0.072 0.000 1.310 110 L HN -0.005 nan 8.230 nan 0.000 0.416 111 Q N 2.474 122.286 119.800 0.020 0.000 2.394 111 Q HA 0.765 5.104 4.340 -0.001 0.000 0.273 111 Q C -1.669 174.275 176.000 -0.092 0.000 1.089 111 Q CA -0.949 54.809 55.803 -0.074 0.000 0.812 111 Q CB 2.964 31.650 28.738 -0.087 0.000 1.353 111 Q HN 0.504 nan 8.270 nan 0.000 0.438 112 V N 1.935 121.731 119.914 -0.196 0.000 2.680 112 V HA 0.512 4.631 4.120 -0.001 0.000 0.309 112 V C -1.303 174.616 176.094 -0.293 0.000 1.052 112 V CA -0.730 61.486 62.300 -0.140 0.000 0.908 112 V CB 1.289 33.062 31.823 -0.083 0.000 1.001 112 V HN 0.658 nan 8.190 nan 0.000 0.431 113 Y N 3.142 123.390 120.300 -0.088 0.000 2.562 113 Y HA 0.723 5.270 4.550 -0.004 0.000 0.343 113 Y C -0.045 175.820 175.900 -0.058 0.000 1.025 113 Y CA -0.885 57.168 58.100 -0.079 0.000 1.082 113 Y CB 2.098 40.495 38.460 -0.105 0.000 1.264 113 Y HN 0.411 nan 8.280 nan 0.000 0.478 114 I N 2.070 122.726 120.570 0.144 0.000 2.436 114 I HA 0.282 4.451 4.170 -0.001 0.000 0.289 114 I C -0.855 175.324 176.117 0.104 0.000 1.010 114 I CA -0.902 60.456 61.300 0.097 0.000 1.098 114 I CB 1.667 39.718 38.000 0.085 0.000 1.266 114 I HN 0.371 nan 8.210 nan 0.000 0.434 115 Q N 5.117 124.975 119.800 0.097 0.000 2.368 115 Q HA 0.305 4.644 4.340 -0.001 0.000 0.263 115 Q C -0.252 175.800 176.000 0.087 0.000 1.009 115 Q CA -0.395 55.473 55.803 0.108 0.000 0.818 115 Q CB 2.111 30.945 28.738 0.160 0.000 1.239 115 Q HN 0.832 nan 8.270 nan 0.000 0.464 116 T N -1.137 113.466 114.554 0.081 0.000 2.828 116 T HA 0.117 4.466 4.350 -0.001 0.000 0.290 116 T C 1.435 176.179 174.700 0.074 0.000 1.019 116 T CA 0.039 62.183 62.100 0.073 0.000 1.031 116 T CB 0.887 69.797 68.868 0.071 0.000 1.001 116 T HN 0.511 nan 8.240 nan 0.000 0.531 117 S N 0.643 116.383 115.700 0.067 0.000 2.474 117 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 117 S C 1.585 176.227 174.600 0.069 0.000 0.997 117 S CA -0.042 58.199 58.200 0.068 0.000 0.949 117 S CB -0.340 62.897 63.200 0.061 0.000 0.766 117 S HN 0.670 nan 8.310 nan 0.000 0.517 118 R N 0.957 121.498 120.500 0.067 0.000 2.317 118 R HA 0.268 4.607 4.340 -0.001 0.000 0.208 118 R C 1.469 177.806 176.300 0.063 0.000 0.914 118 R CA 0.553 56.690 56.100 0.062 0.000 1.060 118 R CB -0.637 29.699 30.300 0.059 0.000 1.015 118 R HN 0.652 nan 8.270 nan 0.000 0.498 119 G N 1.134 109.978 108.800 0.073 0.000 2.131 119 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.223 119 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.223 119 G C 0.139 175.084 174.900 0.075 0.000 0.990 119 G CA -0.407 44.742 45.100 0.081 0.000 0.671 119 G HN 0.164 nan 8.290 nan 0.000 0.521 120 I N 0.424 121.035 120.570 0.067 0.000 2.519 120 I HA 0.515 4.684 4.170 -0.001 0.000 0.287 120 I C 0.305 176.460 176.117 0.065 0.000 1.047 120 I CA -0.621 60.713 61.300 0.057 0.000 1.381 120 I CB 1.401 39.429 38.000 0.047 0.000 1.417 120 I HN 0.139 nan 8.210 nan 0.000 0.540 121 L N 7.995 129.252 121.223 0.056 0.000 2.341 121 L HA 0.606 4.945 4.340 -0.001 0.000 0.278 121 L C -0.846 176.052 176.870 0.046 0.000 1.005 121 L CA -0.102 54.773 54.840 0.058 0.000 0.818 121 L CB 1.382 43.466 42.059 0.042 0.000 1.259 121 L HN 0.376 nan 8.230 nan 0.000 0.418 122 I N 3.899 124.513 120.570 0.074 0.000 2.498 122 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 122 I C -0.582 175.571 176.117 0.061 0.000 1.032 122 I CA -0.534 60.793 61.300 0.044 0.000 1.073 122 I CB 2.120 40.138 38.000 0.031 0.000 1.251 122 I HN 0.619 nan 8.210 nan 0.000 0.426 123 E N 6.159 126.347 120.200 -0.020 0.000 2.174 123 E HA 0.476 4.825 4.350 -0.001 0.000 0.282 123 E C -1.073 175.403 176.600 -0.207 0.000 0.992 123 E CA -0.755 55.520 56.400 -0.208 0.000 0.803 123 E CB 1.459 31.053 29.700 -0.177 0.000 1.090 123 E HN 0.449 nan 8.360 nan 0.000 0.396 124 V N 3.041 122.784 119.914 -0.285 0.000 2.394 124 V HA 0.395 4.515 4.120 -0.001 0.000 0.282 124 V C 0.019 176.008 176.094 -0.175 0.000 1.031 124 V CA -1.122 61.079 62.300 -0.166 0.000 0.881 124 V CB 1.355 33.116 31.823 -0.103 0.000 0.982 124 V HN 0.680 nan 8.190 nan 0.000 0.451 125 N N 5.218 123.852 118.700 -0.111 0.000 2.497 125 N HA 0.248 4.987 4.740 -0.001 0.000 0.268 125 N C -1.742 173.725 175.510 -0.072 0.000 1.171 125 N CA -1.362 51.632 53.050 -0.092 0.000 0.948 125 N CB 1.909 40.361 38.487 -0.059 0.000 1.069 125 N HN 0.419 nan 8.380 nan 0.000 0.460 126 P HA -0.119 nan 4.420 nan 0.000 0.218 126 P C 0.909 178.194 177.300 -0.026 0.000 1.146 126 P CA 1.656 64.730 63.100 -0.044 0.000 0.813 126 P CB 0.121 31.800 31.700 -0.034 0.000 0.778 127 T N -4.886 109.654 114.554 -0.024 0.000 3.107 127 T HA 0.099 4.449 4.350 -0.001 0.000 0.249 127 T C 0.683 175.376 174.700 -0.010 0.000 1.096 127 T CA -0.272 61.820 62.100 -0.014 0.000 1.012 127 T CB -0.904 67.956 68.868 -0.012 0.000 0.977 127 T HN -0.122 nan 8.240 nan 0.000 0.527 128 V N 2.604 122.510 119.914 -0.013 0.000 2.673 128 V HA 0.225 4.344 4.120 -0.001 0.000 0.303 128 V C 0.645 176.744 176.094 0.009 0.000 1.046 128 V CA -0.543 61.755 62.300 -0.004 0.000 1.126 128 V CB 0.240 32.060 31.823 -0.005 0.000 0.934 128 V HN 0.613 nan 8.190 nan 0.000 0.487 129 R N 7.167 127.675 120.500 0.014 0.000 2.248 129 R HA 0.306 4.645 4.340 -0.001 0.000 0.337 129 R C -0.391 175.938 176.300 0.048 0.000 1.106 129 R CA -0.710 55.404 56.100 0.025 0.000 0.959 129 R CB 0.143 30.454 30.300 0.019 0.000 1.075 129 R HN 0.674 nan 8.270 nan 0.000 0.480 130 I N 6.653 127.264 120.570 0.069 0.000 2.556 130 I HA 0.121 4.290 4.170 -0.001 0.000 0.284 130 I C -1.763 174.441 176.117 0.146 0.000 1.114 130 I CA -2.449 58.931 61.300 0.133 0.000 1.418 130 I CB 0.695 38.781 38.000 0.142 0.000 1.394 130 I HN 0.500 nan 8.210 nan 0.000 0.552 131 P HA 0.044 nan 4.420 nan 0.000 0.264 131 P C 0.586 178.030 177.300 0.240 0.000 1.183 131 P CA -0.115 63.074 63.100 0.148 0.000 0.763 131 P CB 0.456 32.219 31.700 0.105 0.000 0.807 132 R N 0.723 121.322 120.500 0.165 0.000 2.148 132 R HA 0.009 4.349 4.340 -0.001 0.000 0.223 132 R C 0.956 177.415 176.300 0.265 0.000 1.088 132 R CA 0.963 57.162 56.100 0.165 0.000 0.985 132 R CB -1.221 29.126 30.300 0.078 0.000 0.880 132 R HN 0.553 nan 8.270 nan 0.000 0.451 133 T N -2.755 111.922 114.554 0.205 0.000 2.867 133 T HA 0.237 4.586 4.350 -0.001 0.000 0.282 133 T C 0.851 175.607 174.700 0.094 0.000 1.000 133 T CA -0.840 61.380 62.100 0.200 0.000 1.042 133 T CB 1.375 70.312 68.868 0.114 0.000 0.973 133 T HN 0.019 nan 8.240 nan 0.000 0.465 134 F N 2.155 122.115 119.950 0.016 0.000 2.154 134 F HA -0.017 4.514 4.527 0.007 0.000 0.301 134 F C 2.328 178.102 175.800 -0.042 0.000 1.087 134 F CA 1.572 59.473 58.000 -0.165 0.000 1.274 134 F CB -0.158 38.846 39.000 0.006 0.000 1.009 134 F HN 0.659 nan 8.300 nan 0.000 0.485 135 K N -0.069 120.328 120.400 -0.006 0.000 2.057 135 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 135 K C 2.206 178.701 176.600 -0.176 0.000 1.049 135 K CA 1.577 57.817 56.287 -0.078 0.000 0.931 135 K CB -0.043 32.479 32.500 0.037 0.000 0.714 135 K HN 0.300 nan 8.250 nan 0.000 0.440 136 R N -0.616 119.812 120.500 -0.120 0.000 2.090 136 R HA -0.089 4.251 4.340 -0.001 0.000 0.228 136 R C 2.213 178.416 176.300 -0.162 0.000 1.110 136 R CA 1.087 57.123 56.100 -0.106 0.000 0.973 136 R CB -0.458 29.820 30.300 -0.037 0.000 0.869 136 R HN 0.171 nan 8.270 nan 0.000 0.440 137 F N 1.904 121.617 119.950 -0.396 0.000 2.091 137 F HA -0.270 4.246 4.527 -0.018 0.000 0.299 137 F C 2.527 178.047 175.800 -0.468 0.000 1.103 137 F CA 1.821 59.543 58.000 -0.463 0.000 1.228 137 F CB -0.545 37.955 39.000 -0.833 0.000 0.984 137 F HN -0.087 nan 8.300 nan 0.000 0.477 138 S N -0.036 115.233 115.700 -0.719 0.000 2.370 138 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 138 S C 2.357 176.687 174.600 -0.451 0.000 1.033 138 S CA 1.507 59.303 58.200 -0.673 0.000 1.011 138 S CB -1.277 61.605 63.200 -0.531 0.000 0.852 138 S HN 0.618 nan 8.310 nan 0.000 0.457 139 G N 1.290 109.893 108.800 -0.328 0.000 2.418 139 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 139 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 139 G C 1.383 176.121 174.900 -0.271 0.000 1.158 139 G CA 1.073 46.031 45.100 -0.237 0.000 0.771 139 G HN 0.510 nan 8.290 nan 0.000 0.545 140 L N 0.278 121.317 121.223 -0.306 0.000 2.056 140 L HA 0.069 4.408 4.340 -0.001 0.000 0.207 140 L C 2.648 179.317 176.870 -0.334 0.000 1.078 140 L CA 1.530 56.206 54.840 -0.273 0.000 0.749 140 L CB -0.292 41.630 42.059 -0.229 0.000 0.901 140 L HN 0.082 nan 8.230 nan 0.000 0.433 141 M N -1.512 117.786 119.600 -0.504 0.000 2.175 141 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 141 M C 2.286 178.402 176.300 -0.307 0.000 1.063 141 M CA 1.211 56.245 55.300 -0.444 0.000 1.119 141 M CB -1.162 31.068 32.600 -0.616 0.000 1.377 141 M HN 0.147 nan 8.290 nan 0.000 0.415 142 V N 0.714 120.430 119.914 -0.330 0.000 2.287 142 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 142 V C 2.431 178.216 176.094 -0.516 0.000 1.053 142 V CA 1.735 63.792 62.300 -0.404 0.000 1.027 142 V CB -0.838 30.762 31.823 -0.372 0.000 0.646 142 V HN 0.528 nan 8.190 nan 0.000 0.447 143 Q N -0.830 118.757 119.800 -0.355 0.000 2.084 143 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 143 Q C 2.289 178.189 176.000 -0.168 0.000 0.978 143 Q CA 1.659 57.306 55.803 -0.259 0.000 0.844 143 Q CB -0.372 28.259 28.738 -0.178 0.000 0.898 143 Q HN 0.514 nan 8.270 nan 0.000 0.426 144 L N 0.879 122.008 121.223 -0.156 0.000 2.012 144 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 144 L C 1.964 178.804 176.870 -0.050 0.000 1.073 144 L CA 1.705 56.487 54.840 -0.096 0.000 0.748 144 L CB -0.534 41.461 42.059 -0.107 0.000 0.891 144 L HN 0.191 nan 8.230 nan 0.000 0.431 145 L N -1.397 119.801 121.223 -0.042 0.000 2.141 145 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 145 L C 2.503 179.452 176.870 0.133 0.000 1.094 145 L CA 1.231 56.102 54.840 0.052 0.000 0.763 145 L CB -0.703 41.406 42.059 0.084 0.000 0.908 145 L HN 0.457 nan 8.230 nan 0.000 0.437 146 H N -0.492 118.489 119.070 -0.149 0.000 2.343 146 H HA -0.030 4.524 4.556 -0.004 0.000 0.303 146 H C 1.742 176.995 175.328 -0.124 0.000 1.068 146 H CA 0.583 56.527 56.048 -0.174 0.000 1.359 146 H CB 0.336 29.948 29.762 -0.249 0.000 1.402 146 H HN 0.114 nan 8.280 nan 0.000 0.515 147 K N 0.612 121.032 120.400 0.034 0.000 2.365 147 K HA 0.050 4.369 4.320 -0.001 0.000 0.197 147 K C 1.118 177.709 176.600 -0.015 0.000 1.042 147 K CA 0.200 56.483 56.287 -0.008 0.000 0.987 147 K CB 0.502 32.987 32.500 -0.026 0.000 0.779 147 K HN 0.315 nan 8.250 nan 0.000 0.484 148 L N 0.138 121.352 121.223 -0.014 0.000 4.892 148 L HA -0.261 4.078 4.340 -0.001 0.000 0.403 148 L C 0.054 176.912 176.870 -0.020 0.000 0.913 148 L CA 0.828 55.659 54.840 -0.015 0.000 1.653 148 L CB -2.095 39.957 42.059 -0.011 0.000 1.780 148 L HN 0.321 nan 8.230 nan 0.000 0.597 149 S N -1.285 114.399 115.700 -0.027 0.000 2.611 149 S HA 0.836 5.305 4.470 -0.001 0.000 0.268 149 S C -1.073 173.503 174.600 -0.039 0.000 1.156 149 S CA -1.083 57.098 58.200 -0.031 0.000 0.817 149 S CB 2.860 66.045 63.200 -0.025 0.000 1.122 149 S HN 0.060 nan 8.310 nan 0.000 0.466 150 I N 1.842 122.387 120.570 -0.041 0.000 2.533 150 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 150 I C 0.046 176.143 176.117 -0.034 0.000 1.056 150 I CA -0.505 60.769 61.300 -0.044 0.000 1.057 150 I CB 2.101 40.070 38.000 -0.052 0.000 1.240 150 I HN 1.000 nan 8.210 nan 0.000 0.423 151 R N 3.005 123.487 120.500 -0.031 0.000 2.923 151 R HA 0.784 5.124 4.340 -0.001 0.000 0.252 151 R C -0.032 176.254 176.300 -0.023 0.000 1.130 151 R CA -0.715 55.370 56.100 -0.025 0.000 1.043 151 R CB 1.251 31.539 30.300 -0.021 0.000 1.205 151 R HN 0.577 nan 8.270 nan 0.000 0.495 152 S N -0.110 115.578 115.700 -0.019 0.000 2.669 152 S HA 0.320 4.790 4.470 -0.001 0.000 0.270 152 S C 0.447 175.038 174.600 -0.016 0.000 1.225 152 S CA -0.933 57.257 58.200 -0.017 0.000 0.991 152 S CB 1.166 64.358 63.200 -0.013 0.000 0.987 152 S HN 0.380 nan 8.310 nan 0.000 0.552 153 V N 2.852 122.757 119.914 -0.014 0.000 2.740 153 V HA 0.222 4.341 4.120 -0.001 0.000 0.303 153 V C 0.832 176.919 176.094 -0.010 0.000 1.054 153 V CA -0.082 62.211 62.300 -0.012 0.000 1.106 153 V CB -0.447 31.369 31.823 -0.011 0.000 0.957 153 V HN 1.053 nan 8.190 nan 0.000 0.486 154 N N 0.534 119.229 118.700 -0.010 0.000 2.946 154 N HA -0.173 4.566 4.740 -0.001 0.000 0.207 154 N C 0.276 175.781 175.510 -0.008 0.000 0.906 154 N CA 1.592 54.637 53.050 -0.008 0.000 1.035 154 N CB -0.704 37.779 38.487 -0.007 0.000 0.998 154 N HN 0.837 nan 8.380 nan 0.000 0.595 155 S N -0.316 115.379 115.700 -0.009 0.000 2.547 155 S HA 0.386 4.855 4.470 -0.001 0.000 0.281 155 S C 0.517 175.110 174.600 -0.011 0.000 1.118 155 S CA -0.500 57.694 58.200 -0.009 0.000 0.947 155 S CB 1.904 65.098 63.200 -0.010 0.000 1.053 155 S HN 0.148 nan 8.310 nan 0.000 0.482 156 E N 1.608 121.802 120.200 -0.009 0.000 2.409 156 E HA -0.062 4.287 4.350 -0.001 0.000 0.198 156 E C 0.356 176.949 176.600 -0.011 0.000 1.024 156 E CA 0.332 56.726 56.400 -0.010 0.000 0.861 156 E CB 0.148 29.844 29.700 -0.008 0.000 0.788 156 E HN 0.661 nan 8.360 nan 0.000 0.521 157 E N 1.851 122.044 120.200 -0.012 0.000 2.415 157 E HA -0.046 4.303 4.350 -0.001 0.000 0.263 157 E C -0.536 176.054 176.600 -0.018 0.000 0.995 157 E CA -0.105 56.287 56.400 -0.014 0.000 0.915 157 E CB 0.510 30.202 29.700 -0.014 0.000 0.951 157 E HN -0.216 nan 8.360 nan 0.000 0.449 158 K N 5.007 125.396 120.400 -0.020 0.000 2.297 158 K HA 0.145 4.464 4.320 -0.001 0.000 0.286 158 K C 0.683 177.264 176.600 -0.031 0.000 1.053 158 K CA -0.052 56.221 56.287 -0.025 0.000 0.940 158 K CB 0.950 33.435 32.500 -0.024 0.000 1.019 158 K HN 0.620 nan 8.250 nan 0.000 0.475 159 L N 2.043 123.247 121.223 -0.032 0.000 2.416 159 L HA 0.183 4.522 4.340 -0.001 0.000 0.216 159 L C 0.384 177.228 176.870 -0.042 0.000 1.098 159 L CA 0.485 55.304 54.840 -0.034 0.000 0.840 159 L CB 0.158 42.201 42.059 -0.026 0.000 0.981 159 L HN 0.335 nan 8.230 nan 0.000 0.462 160 L N -0.290 120.908 121.223 -0.042 0.000 2.422 160 L HA 0.496 4.835 4.340 -0.001 0.000 0.264 160 L C -0.755 176.089 176.870 -0.043 0.000 0.984 160 L CA -0.520 54.292 54.840 -0.046 0.000 0.819 160 L CB 2.548 44.582 42.059 -0.041 0.000 1.330 160 L HN -0.158 nan 8.230 nan 0.000 0.410 161 K N 1.702 122.076 120.400 -0.043 0.000 2.550 161 K HA 0.520 4.840 4.320 -0.001 0.000 0.252 161 K C -1.595 174.990 176.600 -0.026 0.000 0.943 161 K CA -0.607 55.660 56.287 -0.033 0.000 0.806 161 K CB 2.525 35.005 32.500 -0.033 0.000 1.289 161 K HN 0.311 nan 8.250 nan 0.000 0.435 162 V N 5.925 125.829 119.914 -0.017 0.000 2.555 162 V HA 0.278 4.397 4.120 -0.001 0.000 0.286 162 V C 0.458 176.545 176.094 -0.011 0.000 1.044 162 V CA -0.157 62.139 62.300 -0.007 0.000 1.026 162 V CB 0.272 32.095 31.823 0.000 0.000 0.981 162 V HN 0.652 nan 8.190 nan 0.000 0.480 163 I N 1.321 121.877 120.570 -0.023 0.000 3.108 163 I HA 0.656 4.825 4.170 -0.001 0.000 0.312 163 I C -0.368 175.757 176.117 0.014 0.000 1.095 163 I CA -1.361 59.914 61.300 -0.041 0.000 1.000 163 I CB 2.028 39.902 38.000 -0.209 0.000 1.229 163 I HN 0.357 nan 8.210 nan 0.000 0.454 164 K N 2.237 122.703 120.400 0.110 0.000 2.322 164 K HA 0.243 4.562 4.320 -0.001 0.000 0.283 164 K C -0.260 176.479 176.600 0.231 0.000 1.042 164 K CA -0.447 55.935 56.287 0.158 0.000 0.958 164 K CB 0.499 33.089 32.500 0.150 0.000 0.984 164 K HN 0.559 nan 8.250 nan 0.000 0.473 165 N N 4.247 123.032 118.700 0.141 0.000 2.416 165 N HA 0.129 4.868 4.740 -0.001 0.000 0.246 165 N C -2.297 173.282 175.510 0.115 0.000 1.260 165 N CA -0.655 52.475 53.050 0.134 0.000 0.897 165 N CB 0.471 39.030 38.487 0.119 0.000 1.110 165 N HN 0.493 nan 8.380 nan 0.000 0.439 166 P HA 0.226 nan 4.420 nan 0.000 0.285 166 P C 1.032 178.334 177.300 0.004 0.000 1.280 166 P CA -0.565 62.579 63.100 0.073 0.000 0.862 166 P CB 1.181 32.954 31.700 0.123 0.000 1.153 167 I N 1.578 122.060 120.570 -0.147 0.000 2.423 167 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 167 I C 1.818 177.805 176.117 -0.217 0.000 1.151 167 I CA 2.419 63.603 61.300 -0.194 0.000 1.421 167 I CB -0.962 36.834 38.000 -0.340 0.000 1.079 167 I HN 0.448 nan 8.210 nan 0.000 0.431 168 T N -2.977 111.414 114.554 -0.272 0.000 2.962 168 T HA -0.112 4.238 4.350 -0.001 0.000 0.270 168 T C 1.581 176.196 174.700 -0.141 0.000 1.088 168 T CA 1.159 63.163 62.100 -0.159 0.000 1.127 168 T CB -0.572 68.257 68.868 -0.065 0.000 0.883 168 T HN 0.275 nan 8.240 nan 0.000 0.493 169 D N 0.838 121.108 120.400 -0.217 0.000 2.310 169 D HA -0.045 4.594 4.640 -0.001 0.000 0.212 169 D C 1.735 177.753 176.300 -0.471 0.000 0.965 169 D CA 0.843 54.632 54.000 -0.352 0.000 0.879 169 D CB -0.141 40.356 40.800 -0.504 0.000 0.921 169 D HN 0.597 nan 8.370 nan 0.000 0.510 170 H N -1.048 117.963 119.070 -0.099 0.000 2.750 170 H HA 0.223 4.788 4.556 0.015 0.000 0.263 170 H C 0.911 176.208 175.328 -0.053 0.000 0.964 170 H CA -0.098 55.910 56.048 -0.066 0.000 1.205 170 H CB 1.138 30.828 29.762 -0.120 0.000 1.454 170 H HN 0.087 nan 8.280 nan 0.000 0.503 171 L N 2.141 123.348 121.223 -0.026 0.000 2.466 171 L HA 0.182 4.521 4.340 -0.001 0.000 0.257 171 L C -1.847 175.042 176.870 0.031 0.000 1.189 171 L CA -1.771 53.065 54.840 -0.006 0.000 0.813 171 L CB 0.113 42.145 42.059 -0.044 0.000 1.118 171 L HN -0.114 nan 8.230 nan 0.000 0.471 172 P HA 0.026 nan 4.420 nan 0.000 0.270 172 P C 0.433 177.754 177.300 0.036 0.000 1.223 172 P CA -0.055 63.075 63.100 0.049 0.000 0.785 172 P CB 0.471 32.206 31.700 0.060 0.000 0.923 173 T N 0.024 114.595 114.554 0.028 0.000 2.746 173 T HA -0.080 4.269 4.350 -0.001 0.000 0.267 173 T C 0.642 175.361 174.700 0.032 0.000 1.039 173 T CA 1.420 63.534 62.100 0.023 0.000 1.142 173 T CB -0.199 68.679 68.868 0.016 0.000 0.866 173 T HN 0.294 nan 8.240 nan 0.000 0.444 174 K N 1.308 121.731 120.400 0.038 0.000 2.347 174 K HA 0.503 4.822 4.320 -0.001 0.000 0.262 174 K C -1.258 175.381 176.600 0.065 0.000 1.052 174 K CA -0.224 56.091 56.287 0.047 0.000 0.946 174 K CB 0.986 33.508 32.500 0.038 0.000 1.220 174 K HN 0.137 nan 8.250 nan 0.000 0.450 175 C N 3.666 123.013 119.300 0.078 0.000 2.620 175 C HA 0.356 4.815 4.460 -0.001 0.000 0.356 175 C C -0.440 174.626 174.990 0.126 0.000 1.082 175 C CA -0.921 58.159 59.018 0.104 0.000 1.293 175 C CB 0.589 28.384 27.740 0.090 0.000 1.836 175 C HN 0.866 nan 8.230 nan 0.000 0.453 176 R N 3.869 124.461 120.500 0.153 0.000 2.442 176 R HA 0.416 4.755 4.340 -0.001 0.000 0.291 176 R C -0.403 176.022 176.300 0.207 0.000 1.069 176 R CA 0.763 56.972 56.100 0.182 0.000 1.022 176 R CB 0.307 30.740 30.300 0.222 0.000 0.976 176 R HN 0.703 nan 8.270 nan 0.000 0.443 177 K N 3.897 124.427 120.400 0.216 0.000 2.358 177 K HA 0.424 4.743 4.320 -0.001 0.000 0.260 177 K C -1.133 175.622 176.600 0.258 0.000 0.956 177 K CA -0.979 55.476 56.287 0.281 0.000 0.834 177 K CB 1.850 34.553 32.500 0.339 0.000 1.102 177 K HN 0.460 nan 8.250 nan 0.000 0.431 178 V N -0.786 119.289 119.914 0.268 0.000 2.876 178 V HA 0.560 4.680 4.120 -0.001 0.000 0.312 178 V C -0.463 175.766 176.094 0.226 0.000 1.085 178 V CA -0.625 61.775 62.300 0.166 0.000 0.945 178 V CB 1.969 33.813 31.823 0.036 0.000 1.017 178 V HN 0.615 nan 8.190 nan 0.000 0.428 179 T N 5.352 119.979 114.554 0.121 0.000 2.829 179 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 179 T C -0.151 174.603 174.700 0.090 0.000 0.990 179 T CA -0.339 61.845 62.100 0.141 0.000 1.028 179 T CB 1.044 69.863 68.868 -0.081 0.000 0.951 179 T HN 0.660 nan 8.240 nan 0.000 0.460 180 L N 2.870 124.185 121.223 0.152 0.000 2.305 180 L HA 0.591 4.930 4.340 -0.001 0.000 0.281 180 L C 0.500 177.462 176.870 0.154 0.000 1.085 180 L CA -0.303 54.616 54.840 0.131 0.000 0.813 180 L CB 1.160 43.304 42.059 0.142 0.000 1.157 180 L HN 0.552 nan 8.230 nan 0.000 0.436 181 S N 1.490 117.259 115.700 0.114 0.000 2.566 181 S HA 0.267 4.736 4.470 -0.001 0.000 0.273 181 S C 0.303 174.990 174.600 0.143 0.000 1.157 181 S CA -0.618 57.655 58.200 0.121 0.000 0.938 181 S CB 0.952 64.172 63.200 0.034 0.000 1.087 181 S HN 0.506 nan 8.310 nan 0.000 0.474 182 F N 3.541 123.516 119.950 0.042 0.000 2.250 182 F HA 0.008 4.534 4.527 -0.002 0.000 0.301 182 F C 1.393 177.200 175.800 0.011 0.000 1.077 182 F CA 1.726 59.744 58.000 0.030 0.000 1.348 182 F CB 0.121 39.144 39.000 0.039 0.000 1.040 182 F HN 0.629 nan 8.300 nan 0.000 0.509 183 D N 0.336 120.672 120.400 -0.106 0.000 2.340 183 D HA 0.203 4.842 4.640 -0.001 0.000 0.220 183 D C 0.654 176.858 176.300 -0.160 0.000 1.039 183 D CA 0.600 54.481 54.000 -0.199 0.000 0.866 183 D CB -0.130 40.624 40.800 -0.076 0.000 0.913 183 D HN 0.264 nan 8.370 nan 0.000 0.523 184 A N 0.795 123.546 122.820 -0.116 0.000 2.269 184 A HA 0.621 4.941 4.320 -0.001 0.000 0.327 184 A C -2.415 175.117 177.584 -0.087 0.000 1.112 184 A CA -1.325 50.663 52.037 -0.082 0.000 0.865 184 A CB 0.464 19.437 19.000 -0.044 0.000 1.227 184 A HN -0.136 nan 8.150 nan 0.000 0.498 185 P HA 0.269 nan 4.420 nan 0.000 0.268 185 P C -0.682 176.598 177.300 -0.034 0.000 1.205 185 P CA -0.102 62.968 63.100 -0.049 0.000 0.771 185 P CB 0.583 32.270 31.700 -0.022 0.000 0.858 186 V N 4.411 124.304 119.914 -0.035 0.000 2.583 186 V HA 0.266 4.385 4.120 -0.001 0.000 0.287 186 V C 0.693 176.787 176.094 0.001 0.000 1.051 186 V CA -0.063 62.227 62.300 -0.017 0.000 1.010 186 V CB 0.418 32.227 31.823 -0.024 0.000 0.988 186 V HN 0.397 nan 8.190 nan 0.000 0.478 187 I N 2.083 122.656 120.570 0.005 0.000 2.910 187 I HA 0.713 4.882 4.170 -0.001 0.000 0.310 187 I C -0.159 175.961 176.117 0.004 0.000 1.043 187 I CA -1.214 60.100 61.300 0.023 0.000 1.053 187 I CB 1.697 39.713 38.000 0.026 0.000 1.242 187 I HN 0.528 nan 8.210 nan 0.000 0.452 188 R N 2.867 123.375 120.500 0.013 0.000 2.221 188 R HA 0.418 4.757 4.340 -0.001 0.000 0.327 188 R C 0.127 176.398 176.300 -0.049 0.000 1.033 188 R CA -0.458 55.632 56.100 -0.017 0.000 0.887 188 R CB 1.544 31.841 30.300 -0.004 0.000 1.057 188 R HN 0.751 nan 8.270 nan 0.000 0.455 189 V N 4.019 123.842 119.914 -0.151 0.000 2.332 189 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 189 V C 1.905 177.861 176.094 -0.230 0.000 1.055 189 V CA 1.887 63.987 62.300 -0.333 0.000 1.038 189 V CB -0.497 30.953 31.823 -0.622 0.000 0.651 189 V HN 0.813 nan 8.190 nan 0.000 0.450 190 Q N -0.030 119.663 119.800 -0.178 0.000 2.112 190 Q HA -0.242 4.098 4.340 -0.001 0.000 0.206 190 Q C 2.010 177.967 176.000 -0.071 0.000 0.987 190 Q CA 2.203 57.920 55.803 -0.143 0.000 0.858 190 Q CB -0.412 28.264 28.738 -0.103 0.000 0.905 190 Q HN 0.626 nan 8.270 nan 0.000 0.420 191 D N -1.006 119.379 120.400 -0.026 0.000 2.117 191 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 191 D C 1.644 177.959 176.300 0.025 0.000 0.982 191 D CA 0.927 54.930 54.000 0.005 0.000 0.828 191 D CB -0.375 40.438 40.800 0.022 0.000 0.967 191 D HN 0.276 nan 8.370 nan 0.000 0.464 192 Y N 1.325 121.593 120.300 -0.054 0.000 2.181 192 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 192 Y C 2.230 178.135 175.900 0.007 0.000 1.146 192 Y CA 1.281 59.375 58.100 -0.010 0.000 1.164 192 Y CB -0.124 38.336 38.460 -0.000 0.000 0.982 192 Y HN -0.082 nan 8.280 nan 0.000 0.515 193 I N -0.267 120.348 120.570 0.075 0.000 2.353 193 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 193 I C 1.842 177.988 176.117 0.047 0.000 1.119 193 I CA 1.379 62.701 61.300 0.036 0.000 1.417 193 I CB -0.485 37.406 38.000 -0.181 0.000 1.078 193 I HN 0.280 nan 8.210 nan 0.000 0.421 194 E N 1.011 121.218 120.200 0.011 0.000 2.268 194 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 194 E C 1.772 178.380 176.600 0.013 0.000 0.995 194 E CA 0.795 57.219 56.400 0.040 0.000 0.836 194 E CB 0.078 29.790 29.700 0.020 0.000 0.763 194 E HN 0.392 nan 8.360 nan 0.000 0.491 195 K N 0.174 120.540 120.400 -0.056 0.000 2.459 195 K HA 0.069 4.388 4.320 -0.001 0.000 0.193 195 K C 0.312 176.865 176.600 -0.079 0.000 1.030 195 K CA -0.014 56.217 56.287 -0.094 0.000 1.026 195 K CB 0.189 32.579 32.500 -0.184 0.000 0.809 195 K HN 0.067 nan 8.250 nan 0.000 0.504 196 L N 1.928 123.134 121.223 -0.029 0.000 2.467 196 L HA -0.018 4.322 4.340 -0.001 0.000 0.270 196 L C 0.375 177.274 176.870 0.048 0.000 1.205 196 L CA -0.197 54.663 54.840 0.033 0.000 0.828 196 L CB 0.215 42.362 42.059 0.148 0.000 1.101 196 L HN 0.100 nan 8.230 nan 0.000 0.479 197 D N 0.719 121.145 120.400 0.042 0.000 2.357 197 D HA -0.020 4.619 4.640 -0.001 0.000 0.242 197 D C 0.571 176.895 176.300 0.039 0.000 1.153 197 D CA -0.257 53.763 54.000 0.033 0.000 0.918 197 D CB 0.694 41.510 40.800 0.025 0.000 1.181 197 D HN 0.427 nan 8.370 nan 0.000 0.435 198 D N -0.123 120.288 120.400 0.019 0.000 2.265 198 D HA -0.133 4.506 4.640 -0.001 0.000 0.208 198 D C 0.811 177.100 176.300 -0.017 0.000 0.977 198 D CA 1.023 55.023 54.000 0.000 0.000 0.871 198 D CB 0.021 40.815 40.800 -0.010 0.000 0.925 198 D HN 0.447 nan 8.370 nan 0.000 0.485 199 D N -0.881 119.518 120.400 -0.001 0.000 2.479 199 D HA 0.010 4.649 4.640 -0.001 0.000 0.218 199 D C 0.069 176.377 176.300 0.014 0.000 1.177 199 D CA -0.239 53.756 54.000 -0.008 0.000 0.830 199 D CB -0.480 40.317 40.800 -0.004 0.000 1.014 199 D HN 0.098 nan 8.370 nan 0.000 0.503 200 E N 0.796 121.020 120.200 0.040 0.000 2.109 200 E HA 0.343 4.692 4.350 -0.001 0.000 0.278 200 E C -0.516 176.160 176.600 0.127 0.000 0.954 200 E CA -0.386 56.060 56.400 0.076 0.000 0.779 200 E CB 0.904 30.653 29.700 0.081 0.000 1.093 200 E HN -0.092 nan 8.360 nan 0.000 0.401 201 S N 3.319 119.096 115.700 0.129 0.000 2.634 201 S HA 0.354 4.823 4.470 -0.001 0.000 0.261 201 S C -0.013 174.729 174.600 0.238 0.000 1.271 201 S CA -0.485 57.829 58.200 0.190 0.000 0.985 201 S CB 0.583 63.869 63.200 0.143 0.000 0.968 201 S HN 0.608 nan 8.310 nan 0.000 0.568 202 I N 0.588 121.327 120.570 0.282 0.000 2.478 202 I HA 0.430 4.599 4.170 -0.001 0.000 0.287 202 I C -1.259 174.936 176.117 0.130 0.000 1.042 202 I CA -0.378 61.068 61.300 0.244 0.000 1.067 202 I CB 0.966 39.165 38.000 0.333 0.000 1.233 202 I HN 0.649 nan 8.210 nan 0.000 0.431 203 C N 8.116 127.460 119.300 0.073 0.000 2.298 203 C HA 0.743 5.202 4.460 -0.001 0.000 0.323 203 C C -0.546 174.369 174.990 -0.126 0.000 1.284 203 C CA -0.282 58.698 59.018 -0.063 0.000 1.577 203 C CB 0.503 28.210 27.740 -0.055 0.000 2.249 203 C HN 0.559 nan 8.230 nan 0.000 0.497 204 V N 6.957 126.693 119.914 -0.297 0.000 2.370 204 V HA 0.449 4.569 4.120 -0.001 0.000 0.283 204 V C -0.395 175.549 176.094 -0.251 0.000 1.023 204 V CA -0.204 61.913 62.300 -0.306 0.000 0.857 204 V CB 1.074 32.490 31.823 -0.678 0.000 0.985 204 V HN 0.769 nan 8.190 nan 0.000 0.443 205 F N 3.785 123.749 119.950 0.024 0.000 2.405 205 F HA 0.590 5.117 4.527 0.001 0.000 0.355 205 F C 0.161 176.087 175.800 0.209 0.000 1.121 205 F CA -0.585 57.514 58.000 0.164 0.000 1.112 205 F CB 1.641 40.860 39.000 0.364 0.000 1.126 205 F HN 0.180 nan 8.300 nan 0.000 0.481 206 V N 2.629 122.661 119.914 0.197 0.000 2.540 206 V HA 0.512 4.632 4.120 -0.001 0.000 0.302 206 V C 0.344 176.341 176.094 -0.162 0.000 1.035 206 V CA -1.117 61.246 62.300 0.104 0.000 0.873 206 V CB 1.687 33.520 31.823 0.017 0.000 0.992 206 V HN 0.890 nan 8.190 nan 0.000 0.428 207 G N 3.148 111.802 108.800 -0.243 0.000 2.367 207 G HA2 0.419 4.378 3.960 -0.001 0.000 0.280 207 G HA3 0.419 4.378 3.960 -0.001 0.000 0.280 207 G C 0.515 175.290 174.900 -0.208 0.000 1.175 207 G CA 0.242 45.017 45.100 -0.541 0.000 1.001 207 G HN 1.147 nan 8.290 nan 0.000 0.437 208 A N 4.619 127.319 122.820 -0.200 0.000 3.135 208 A HA 0.556 4.876 4.320 -0.001 0.000 0.253 208 A C 0.699 178.260 177.584 -0.039 0.000 1.638 208 A CA -0.279 51.711 52.037 -0.078 0.000 1.295 208 A CB -0.788 18.186 19.000 -0.042 0.000 1.106 208 A HN 0.864 nan 8.150 nan 0.000 0.648 209 M N -2.683 116.898 119.600 -0.031 0.000 2.569 209 M HA 0.718 5.198 4.480 -0.001 0.000 0.279 209 M C 0.260 176.566 176.300 0.010 0.000 1.253 209 M CA -0.407 54.892 55.300 -0.002 0.000 0.867 209 M CB 1.838 34.439 32.600 0.002 0.000 1.727 209 M HN 0.060 nan 8.290 nan 0.000 0.467 210 A N 1.027 123.856 122.820 0.015 0.000 2.016 210 A HA 0.193 4.513 4.320 -0.001 0.000 0.217 210 A C 0.843 178.439 177.584 0.020 0.000 1.162 210 A CA 1.142 53.185 52.037 0.010 0.000 0.662 210 A CB 0.084 19.087 19.000 0.004 0.000 0.812 210 A HN 0.879 nan 8.150 nan 0.000 0.450 211 R N -3.228 117.293 120.500 0.035 0.000 2.687 211 R HA 0.535 4.874 4.340 -0.001 0.000 0.265 211 R C -0.457 175.885 176.300 0.069 0.000 1.048 211 R CA -0.164 55.965 56.100 0.048 0.000 0.884 211 R CB 0.185 30.506 30.300 0.035 0.000 1.258 211 R HN 1.148 nan 8.270 nan 0.000 0.469 212 G N 1.533 110.385 108.800 0.087 0.000 2.333 212 G HA2 0.084 4.043 3.960 -0.001 0.000 0.330 212 G HA3 0.084 4.043 3.960 -0.001 0.000 0.330 212 G C -1.665 173.313 174.900 0.130 0.000 1.465 212 G CA -1.157 44.005 45.100 0.105 0.000 0.996 212 G HN 0.530 nan 8.290 nan 0.000 0.655 213 K N -0.042 120.426 120.400 0.113 0.000 2.258 213 K HA 0.270 4.589 4.320 -0.001 0.000 0.264 213 K C -0.402 176.259 176.600 0.101 0.000 1.007 213 K CA -0.405 55.931 56.287 0.081 0.000 0.941 213 K CB 0.757 33.276 32.500 0.031 0.000 0.966 213 K HN 0.379 nan 8.250 nan 0.000 0.480 214 D N 2.204 122.604 120.400 -0.000 0.000 3.060 214 D HA -0.021 4.618 4.640 -0.001 0.000 0.245 214 D C 0.306 176.229 176.300 -0.629 0.000 1.274 214 D CA 0.213 54.084 54.000 -0.214 0.000 0.864 214 D CB -0.169 40.588 40.800 -0.072 0.000 1.073 214 D HN 0.436 nan 8.370 nan 0.000 0.473 215 N N 0.042 118.493 118.700 -0.414 0.000 2.214 215 N HA -0.062 4.677 4.740 -0.001 0.000 0.214 215 N C 1.076 176.374 175.510 -0.353 0.000 1.132 215 N CA -0.399 52.436 53.050 -0.358 0.000 0.856 215 N CB -0.687 37.703 38.487 -0.163 0.000 1.020 215 N HN 0.144 nan 8.380 nan 0.000 0.509 216 F N -0.861 119.066 119.950 -0.038 0.000 2.502 216 F HA 0.405 4.938 4.527 0.010 0.000 0.298 216 F C 1.311 177.054 175.800 -0.094 0.000 1.111 216 F CA 0.043 58.027 58.000 -0.027 0.000 1.445 216 F CB -0.443 38.586 39.000 0.047 0.000 1.081 216 F HN 0.161 nan 8.300 nan 0.000 0.558 217 A N -0.442 122.207 122.820 -0.285 0.000 2.616 217 A HA 0.293 4.612 4.320 -0.001 0.000 0.294 217 A C 0.871 178.166 177.584 -0.481 0.000 1.091 217 A CA -0.245 51.567 52.037 -0.375 0.000 0.971 217 A CB -0.617 17.920 19.000 -0.772 0.000 1.222 217 A HN 0.111 nan 8.150 nan 0.000 0.521 218 D N 1.114 121.273 120.400 -0.402 0.000 2.310 218 D HA -0.139 4.501 4.640 -0.001 0.000 0.212 218 D C 1.877 177.988 176.300 -0.315 0.000 0.965 218 D CA 1.336 55.146 54.000 -0.316 0.000 0.879 218 D CB 0.205 40.858 40.800 -0.246 0.000 0.921 218 D HN 0.763 nan 8.370 nan 0.000 0.510 219 E N -0.438 119.480 120.200 -0.470 0.000 2.481 219 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 219 E C 0.675 177.026 176.600 -0.415 0.000 1.047 219 E CA 0.573 56.696 56.400 -0.461 0.000 0.867 219 E CB -0.150 29.225 29.700 -0.542 0.000 0.858 219 E HN 0.341 nan 8.360 nan 0.000 0.513 220 Y N 0.757 120.941 120.300 -0.194 0.000 2.589 220 Y HA 0.156 4.707 4.550 0.001 0.000 0.271 220 Y C 1.380 177.195 175.900 -0.140 0.000 1.107 220 Y CA -0.414 57.585 58.100 -0.169 0.000 1.273 220 Y CB 0.251 38.528 38.460 -0.306 0.000 1.266 220 Y HN -0.057 nan 8.280 nan 0.000 0.504 221 V N -1.218 118.656 119.914 -0.067 0.000 2.785 221 V HA 0.323 4.442 4.120 -0.001 0.000 0.300 221 V C 0.671 176.778 176.094 0.021 0.000 1.062 221 V CA -0.590 61.701 62.300 -0.016 0.000 1.029 221 V CB 1.570 33.346 31.823 -0.078 0.000 1.024 221 V HN 0.113 nan 8.190 nan 0.000 0.477 222 D N 1.227 121.673 120.400 0.077 0.000 2.213 222 D HA 0.132 4.771 4.640 -0.001 0.000 0.205 222 D C 0.553 176.893 176.300 0.068 0.000 0.961 222 D CA 1.164 55.209 54.000 0.076 0.000 0.853 222 D CB 0.823 41.692 40.800 0.116 0.000 0.967 222 D HN 0.864 nan 8.370 nan 0.000 0.496 223 E N -0.351 119.893 120.200 0.073 0.000 2.390 223 E HA 0.285 4.635 4.350 -0.001 0.000 0.280 223 E C -1.402 175.212 176.600 0.024 0.000 0.992 223 E CA -0.648 55.791 56.400 0.065 0.000 0.790 223 E CB 2.043 31.829 29.700 0.143 0.000 1.248 223 E HN -0.274 nan 8.360 nan 0.000 0.447 224 K N 1.356 121.754 120.400 -0.003 0.000 2.207 224 K HA 0.602 4.922 4.320 -0.001 0.000 0.255 224 K C -1.025 175.560 176.600 -0.024 0.000 0.941 224 K CA -0.869 55.403 56.287 -0.025 0.000 0.825 224 K CB 2.085 34.553 32.500 -0.052 0.000 1.119 224 K HN 0.344 nan 8.250 nan 0.000 0.430 225 V N -1.676 118.220 119.914 -0.029 0.000 2.971 225 V HA 0.808 4.927 4.120 -0.001 0.000 0.309 225 V C -0.261 175.836 176.094 0.004 0.000 1.130 225 V CA -0.905 61.371 62.300 -0.041 0.000 0.964 225 V CB 1.729 33.466 31.823 -0.143 0.000 1.029 225 V HN 0.810 nan 8.190 nan 0.000 0.427 226 G N 1.082 109.887 108.800 0.007 0.000 2.441 226 G HA2 0.629 4.588 3.960 -0.001 0.000 0.334 226 G HA3 0.629 4.588 3.960 -0.001 0.000 0.334 226 G C -0.096 174.841 174.900 0.061 0.000 1.161 226 G CA -0.814 44.317 45.100 0.051 0.000 0.935 226 G HN 0.912 nan 8.290 nan 0.000 0.488 227 L N -0.062 121.223 121.223 0.103 0.000 2.731 227 L HA 0.328 4.667 4.340 -0.001 0.000 0.240 227 L C 0.941 177.863 176.870 0.087 0.000 1.120 227 L CA 0.241 55.134 54.840 0.088 0.000 0.913 227 L CB 0.740 42.872 42.059 0.121 0.000 1.213 227 L HN 0.502 nan 8.230 nan 0.000 0.515 228 S N -1.204 114.565 115.700 0.116 0.000 2.565 228 S HA 0.308 4.777 4.470 -0.001 0.000 0.269 228 S C -0.058 174.604 174.600 0.102 0.000 1.153 228 S CA -0.644 57.627 58.200 0.118 0.000 0.835 228 S CB 1.254 64.575 63.200 0.202 0.000 1.122 228 S HN 0.041 nan 8.310 nan 0.000 0.462 229 N N 0.854 119.518 118.700 -0.061 0.000 2.521 229 N HA 0.099 4.838 4.740 -0.001 0.000 0.188 229 N C -0.673 174.766 175.510 -0.119 0.000 1.146 229 N CA 0.696 53.663 53.050 -0.140 0.000 0.893 229 N CB -0.109 38.179 38.487 -0.331 0.000 0.975 229 N HN 0.532 nan 8.380 nan 0.000 0.451 230 Y N 0.417 120.838 120.300 0.202 0.000 2.457 230 Y HA 0.417 4.965 4.550 -0.002 0.000 0.333 230 Y C -2.019 173.821 175.900 -0.100 0.000 1.119 230 Y CA -2.578 55.560 58.100 0.063 0.000 1.143 230 Y CB 0.836 39.294 38.460 -0.003 0.000 1.230 230 Y HN -0.145 nan 8.280 nan 0.000 0.469 231 P HA 0.225 nan 4.420 nan 0.000 0.275 231 P C -0.999 176.221 177.300 -0.134 0.000 1.227 231 P CA -0.008 62.772 63.100 -0.532 0.000 0.781 231 P CB 0.686 31.944 31.700 -0.737 0.000 0.906 232 L N 1.131 122.327 121.223 -0.045 0.000 2.341 232 L HA 0.485 4.824 4.340 -0.001 0.000 0.267 232 L C 0.718 177.584 176.870 -0.007 0.000 1.009 232 L CA -0.978 53.863 54.840 0.002 0.000 0.819 232 L CB 1.895 43.988 42.059 0.055 0.000 1.323 232 L HN 0.370 nan 8.230 nan 0.000 0.425 233 S N 0.460 116.152 115.700 -0.013 0.000 2.584 233 S HA 0.238 4.708 4.470 -0.001 0.000 0.270 233 S C 1.098 175.703 174.600 0.008 0.000 1.346 233 S CA -0.024 58.170 58.200 -0.011 0.000 1.018 233 S CB 1.438 64.624 63.200 -0.025 0.000 0.899 233 S HN 0.734 nan 8.310 nan 0.000 0.542 234 A N 2.190 125.013 122.820 0.006 0.000 1.908 234 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 234 A C 2.447 180.034 177.584 0.005 0.000 1.181 234 A CA 2.075 54.119 52.037 0.011 0.000 0.627 234 A CB -1.712 17.284 19.000 -0.007 0.000 0.818 234 A HN 1.261 nan 8.150 nan 0.000 0.445 235 S N -0.466 115.226 115.700 -0.013 0.000 2.383 235 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 235 S C 1.724 176.321 174.600 -0.005 0.000 1.026 235 S CA 1.321 59.508 58.200 -0.021 0.000 0.981 235 S CB -0.869 62.303 63.200 -0.047 0.000 0.818 235 S HN 0.240 nan 8.310 nan 0.000 0.472 236 V N 2.441 122.353 119.914 -0.002 0.000 2.427 236 V HA -0.076 4.043 4.120 -0.001 0.000 0.248 236 V C 3.049 179.166 176.094 0.038 0.000 1.051 236 V CA 1.507 63.811 62.300 0.007 0.000 1.048 236 V CB -1.364 30.457 31.823 -0.003 0.000 0.666 236 V HN 0.637 nan 8.190 nan 0.000 0.456 237 A N -1.029 121.824 122.820 0.055 0.000 1.902 237 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 237 A C 2.379 180.035 177.584 0.119 0.000 1.181 237 A CA 2.226 54.322 52.037 0.098 0.000 0.623 237 A CB -1.136 17.926 19.000 0.102 0.000 0.818 237 A HN 0.583 nan 8.150 nan 0.000 0.443 238 C N -0.016 119.329 119.300 0.076 0.000 2.413 238 C HA -0.131 4.329 4.460 -0.001 0.000 0.277 238 C C 3.479 178.528 174.990 0.099 0.000 1.228 238 C CA 1.620 60.683 59.018 0.074 0.000 1.731 238 C CB -1.278 26.477 27.740 0.026 0.000 2.042 238 C HN 0.813 nan 8.230 nan 0.000 0.468 239 S N 1.229 116.967 115.700 0.063 0.000 2.368 239 S HA -0.245 4.225 4.470 -0.001 0.000 0.225 239 S C 1.742 176.393 174.600 0.084 0.000 1.030 239 S CA 1.923 60.158 58.200 0.057 0.000 0.999 239 S CB -0.443 62.767 63.200 0.017 0.000 0.844 239 S HN 0.589 nan 8.310 nan 0.000 0.459 240 K N 0.850 121.296 120.400 0.078 0.000 2.057 240 K HA 0.046 4.365 4.320 -0.001 0.000 0.207 240 K C 1.747 178.395 176.600 0.080 0.000 1.049 240 K CA 1.378 57.704 56.287 0.066 0.000 0.931 240 K CB -0.791 31.742 32.500 0.056 0.000 0.714 240 K HN 0.397 nan 8.250 nan 0.000 0.440 241 F N 0.332 120.293 119.950 0.018 0.000 2.102 241 F HA -0.239 4.290 4.527 0.003 0.000 0.298 241 F C 2.199 177.983 175.800 -0.027 0.000 1.105 241 F CA 1.493 59.488 58.000 -0.009 0.000 1.239 241 F CB -0.394 38.595 39.000 -0.019 0.000 0.991 241 F HN 0.097 nan 8.300 nan 0.000 0.474 242 C N -0.448 118.983 119.300 0.219 0.000 2.413 242 C HA -0.269 4.190 4.460 -0.001 0.000 0.276 242 C C 2.879 177.895 174.990 0.042 0.000 1.236 242 C CA 1.547 60.636 59.018 0.118 0.000 1.735 242 C CB -1.602 26.199 27.740 0.101 0.000 2.031 242 C HN 0.560 nan 8.230 nan 0.000 0.474 243 H N 0.722 119.772 119.070 -0.033 0.000 2.352 243 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 243 H C 2.352 177.612 175.328 -0.114 0.000 1.097 243 H CA 2.108 58.122 56.048 -0.056 0.000 1.311 243 H CB -0.558 29.177 29.762 -0.044 0.000 1.377 243 H HN 0.482 nan 8.280 nan 0.000 0.504 244 G N 0.011 108.723 108.800 -0.147 0.000 2.402 244 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 244 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 244 G C 1.966 176.627 174.900 -0.398 0.000 1.162 244 G CA 1.018 45.945 45.100 -0.288 0.000 0.777 244 G HN 0.573 nan 8.290 nan 0.000 0.539 245 A N 0.933 123.499 122.820 -0.424 0.000 1.898 245 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 245 A C 2.124 179.445 177.584 -0.439 0.000 1.181 245 A CA 1.893 53.571 52.037 -0.598 0.000 0.620 245 A CB -0.409 18.273 19.000 -0.531 0.000 0.819 245 A HN 0.418 nan 8.150 nan 0.000 0.442 246 E N -0.428 119.638 120.200 -0.224 0.000 2.097 246 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 246 E C 1.740 178.262 176.600 -0.131 0.000 1.000 246 E CA 1.411 57.748 56.400 -0.104 0.000 0.804 246 E CB -0.176 29.468 29.700 -0.095 0.000 0.740 246 E HN 0.633 nan 8.360 nan 0.000 0.454 247 D N -0.152 120.088 120.400 -0.267 0.000 2.097 247 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 247 D C 1.842 178.066 176.300 -0.126 0.000 0.984 247 D CA 1.414 55.280 54.000 -0.222 0.000 0.826 247 D CB -0.113 40.495 40.800 -0.320 0.000 0.973 247 D HN 0.160 nan 8.370 nan 0.000 0.460 248 A N -0.442 122.264 122.820 -0.189 0.000 1.969 248 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 248 A C 1.408 179.051 177.584 0.099 0.000 1.169 248 A CA 0.833 52.798 52.037 -0.121 0.000 0.635 248 A CB -0.743 18.085 19.000 -0.287 0.000 0.810 248 A HN 0.370 nan 8.150 nan 0.000 0.445 249 W N -0.177 121.106 121.300 -0.028 0.000 3.239 249 W HA 0.271 4.928 4.660 -0.005 0.000 0.348 249 W C 0.010 176.519 176.519 -0.017 0.000 1.183 249 W CA -0.645 56.693 57.345 -0.013 0.000 1.819 249 W CB -0.810 28.651 29.460 0.002 0.000 1.091 249 W HN 0.426 nan 8.180 nan 0.000 0.629 250 N N 0.699 119.495 118.700 0.160 0.000 2.740 250 N HA -0.220 4.519 4.740 -0.001 0.000 0.248 250 N C -0.550 175.009 175.510 0.082 0.000 1.062 250 N CA 0.953 54.053 53.050 0.084 0.000 0.704 250 N CB -1.972 36.558 38.487 0.072 0.000 0.968 250 N HN 0.199 nan 8.380 nan 0.000 0.547 251 I N 1.077 121.702 120.570 0.092 0.000 2.297 251 I HA 0.248 4.418 4.170 -0.001 0.000 0.291 251 I C 0.922 177.059 176.117 0.034 0.000 1.033 251 I CA -0.296 61.050 61.300 0.077 0.000 1.253 251 I CB 0.661 38.729 38.000 0.113 0.000 1.396 251 I HN -0.026 nan 8.210 nan 0.000 0.476 252 L N 0.000 121.240 121.223 0.028 0.000 2.949 252 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 252 L CA 0.000 54.851 54.840 0.018 0.000 0.813 252 L CB 0.000 42.068 42.059 0.015 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502