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 2czt_1_A DATA FIRST_RESID 34 DATA SEQUENCE FQQDKFLGRW YSAGLASNSS WFREKKAVLY MAKTVVAPST EGGLNLTSTF DATA SEQUENCE LRKNXcETKI MVLQPAGAPG HYTYSSPHSG SIHSVSVVEA NYDEYALLFS DATA SEQUENCE RGTKGPGQDF RMATLYSRTQ TLKDELKEKF TTFSKAQGLT EEDIVFLPQP DATA SEQUENCE DKcIQE 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 34 F HA 0.000 nan 4.527 nan 0.000 0.279 34 F C 0.000 175.939 175.800 0.231 0.000 0.967 34 F CA 0.000 58.112 58.000 0.187 0.000 1.383 34 F CB 0.000 39.008 39.000 0.014 0.000 1.145 35 Q N 6.544 126.244 119.800 -0.167 0.000 2.421 35 Q HA 0.167 4.502 4.340 -0.008 0.000 0.242 35 Q C 0.911 176.708 176.000 -0.338 0.000 1.024 35 Q CA -0.439 55.237 55.803 -0.211 0.000 0.891 35 Q CB 1.839 30.465 28.738 -0.187 0.000 1.222 35 Q HN 0.915 nan 8.270 nan 0.000 0.483 36 Q N 3.149 122.752 119.800 -0.328 0.000 2.112 36 Q HA -0.265 4.071 4.340 -0.008 0.000 0.206 36 Q C 0.732 176.764 176.000 0.053 0.000 0.987 36 Q CA 1.777 57.523 55.803 -0.096 0.000 0.858 36 Q CB 0.301 29.167 28.738 0.214 0.000 0.905 36 Q HN 0.645 nan 8.270 nan 0.000 0.420 37 D N 0.156 120.534 120.400 -0.036 0.000 2.133 37 D HA -0.170 4.465 4.640 -0.008 0.000 0.195 37 D C 1.638 177.848 176.300 -0.150 0.000 0.997 37 D CA 1.096 55.056 54.000 -0.066 0.000 0.840 37 D CB 0.051 40.795 40.800 -0.093 0.000 0.947 37 D HN 0.243 nan 8.370 nan 0.000 0.452 38 K N 0.162 120.361 120.400 -0.335 0.000 2.362 38 K HA -0.081 4.235 4.320 -0.008 0.000 0.200 38 K C 1.575 177.880 176.600 -0.492 0.000 1.046 38 K CA 0.363 56.277 56.287 -0.623 0.000 0.952 38 K CB -0.338 31.450 32.500 -1.185 0.000 0.753 38 K HN 0.295 nan 8.250 nan 0.000 0.466 39 F N 0.813 120.740 119.950 -0.038 0.000 2.727 39 F HA 0.173 4.697 4.527 -0.005 0.000 0.302 39 F C 0.985 176.979 175.800 0.324 0.000 1.097 39 F CA -0.355 57.792 58.000 0.245 0.000 1.330 39 F CB -0.147 38.966 39.000 0.188 0.000 1.084 39 F HN -0.207 nan 8.300 nan 0.000 0.578 40 L N -0.113 121.253 121.223 0.238 0.000 2.476 40 L HA 0.494 4.830 4.340 -0.008 0.000 0.264 40 L C 1.124 178.037 176.870 0.072 0.000 1.224 40 L CA 0.399 55.328 54.840 0.148 0.000 0.821 40 L CB -0.211 41.875 42.059 0.046 0.000 1.101 40 L HN 0.377 nan 8.230 nan 0.000 0.488 41 G N 0.900 109.718 108.800 0.029 0.000 2.512 41 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.210 41 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.210 41 G C -0.715 174.108 174.900 -0.127 0.000 1.295 41 G CA -0.388 44.665 45.100 -0.079 0.000 0.934 41 G HN 0.758 nan 8.290 nan 0.000 0.554 42 R N -0.304 120.033 120.500 -0.272 0.000 2.265 42 R HA 0.551 4.886 4.340 -0.008 0.000 0.314 42 R C -0.858 175.134 176.300 -0.513 0.000 1.053 42 R CA -0.462 55.452 56.100 -0.310 0.000 0.931 42 R CB 0.377 30.504 30.300 -0.288 0.000 1.024 42 R HN 0.501 nan 8.270 nan 0.000 0.457 43 W N 3.294 124.414 121.300 -0.300 0.000 2.882 43 W HA 0.391 5.048 4.660 -0.004 0.000 0.345 43 W C -1.074 175.265 176.519 -0.299 0.000 1.125 43 W CA -0.572 56.641 57.345 -0.220 0.000 1.167 43 W CB 1.298 30.655 29.460 -0.171 0.000 1.431 43 W HN 0.415 nan 8.180 nan 0.000 0.543 44 Y N 0.940 121.554 120.300 0.523 0.000 2.376 44 Y HA 0.359 4.904 4.550 -0.008 0.000 0.340 44 Y C 0.382 176.522 175.900 0.399 0.000 0.965 44 Y CA -1.302 57.025 58.100 0.379 0.000 1.078 44 Y CB 1.844 40.443 38.460 0.231 0.000 1.193 44 Y HN 0.260 nan 8.280 nan 0.000 0.452 45 S N 0.961 116.895 115.700 0.389 0.000 2.455 45 S HA 0.528 4.994 4.470 -0.008 0.000 0.278 45 S C 0.581 175.189 174.600 0.015 0.000 1.216 45 S CA -0.121 58.032 58.200 -0.078 0.000 1.055 45 S CB 1.346 64.418 63.200 -0.214 0.000 0.939 45 S HN 0.859 nan 8.310 nan 0.000 0.494 46 A N 3.176 125.963 122.820 -0.055 0.000 2.211 46 A HA 0.679 4.995 4.320 -0.008 0.000 0.208 46 A C 0.942 178.505 177.584 -0.035 0.000 1.250 46 A CA 0.204 52.251 52.037 0.018 0.000 0.935 46 A CB 0.175 19.218 19.000 0.071 0.000 0.982 46 A HN 1.103 nan 8.150 nan 0.000 0.490 47 G N -0.645 107.983 108.800 -0.286 0.000 2.682 47 G HA2 0.573 4.528 3.960 -0.008 0.000 0.300 47 G HA3 0.573 4.528 3.960 -0.008 0.000 0.300 47 G C -1.735 172.902 174.900 -0.438 0.000 1.391 47 G CA -0.387 44.397 45.100 -0.526 0.000 0.990 47 G HN 0.208 nan 8.290 nan 0.000 0.501 48 L N 0.991 122.142 121.223 -0.120 0.000 2.476 48 L HA 0.741 5.077 4.340 -0.008 0.000 0.269 48 L C -0.226 176.665 176.870 0.036 0.000 0.965 48 L CA -0.530 54.316 54.840 0.011 0.000 0.845 48 L CB 2.295 44.335 42.059 -0.033 0.000 1.259 48 L HN 0.809 nan 8.230 nan 0.000 0.403 49 A N 2.727 125.541 122.820 -0.010 0.000 2.353 49 A HA 0.884 5.200 4.320 -0.008 0.000 0.299 49 A C -0.811 176.575 177.584 -0.331 0.000 1.089 49 A CA -0.361 51.572 52.037 -0.173 0.000 0.736 49 A CB 1.934 20.834 19.000 -0.167 0.000 1.195 49 A HN 0.508 nan 8.150 nan 0.000 0.447 50 S N 0.712 116.123 115.700 -0.481 0.000 2.656 50 S HA 0.641 5.106 4.470 -0.008 0.000 0.273 50 S C -0.578 174.048 174.600 0.044 0.000 1.168 50 S CA -0.013 58.004 58.200 -0.305 0.000 0.817 50 S CB 1.145 63.968 63.200 -0.629 0.000 1.146 50 S HN 1.105 nan 8.310 nan 0.000 0.475 51 N N 0.255 119.033 118.700 0.129 0.000 2.184 51 N HA 0.221 4.956 4.740 -0.008 0.000 0.234 51 N C -0.493 175.126 175.510 0.181 0.000 1.282 51 N CA -0.271 52.883 53.050 0.175 0.000 0.877 51 N CB 0.205 38.777 38.487 0.141 0.000 1.184 51 N HN 0.219 nan 8.380 nan 0.000 0.510 52 S N 0.277 116.068 115.700 0.151 0.000 2.579 52 S HA 0.176 4.642 4.470 -0.008 0.000 0.275 52 S C 1.060 175.722 174.600 0.103 0.000 1.345 52 S CA -0.312 57.901 58.200 0.021 0.000 1.031 52 S CB 1.108 64.170 63.200 -0.230 0.000 0.892 52 S HN 0.312 nan 8.310 nan 0.000 0.529 53 S N 1.161 116.902 115.700 0.069 0.000 2.353 53 S HA -0.159 4.307 4.470 -0.008 0.000 0.222 53 S C 1.474 176.131 174.600 0.094 0.000 1.035 53 S CA 1.414 59.659 58.200 0.075 0.000 1.025 53 S CB -0.511 62.731 63.200 0.071 0.000 0.902 53 S HN 0.875 nan 8.310 nan 0.000 0.440 54 W N 1.669 122.946 121.300 -0.038 0.000 2.304 54 W HA -0.256 4.398 4.660 -0.009 0.000 0.315 54 W C 1.918 178.429 176.519 -0.014 0.000 1.233 54 W CA 1.612 58.937 57.345 -0.033 0.000 1.261 54 W CB -0.687 28.752 29.460 -0.035 0.000 1.150 54 W HN 0.301 nan 8.180 nan 0.000 0.494 55 F N 1.473 121.349 119.950 -0.124 0.000 2.259 55 F HA -0.034 4.489 4.527 -0.007 0.000 0.298 55 F C 2.098 177.726 175.800 -0.287 0.000 1.088 55 F CA 1.490 59.291 58.000 -0.333 0.000 1.358 55 F CB -0.478 38.486 39.000 -0.060 0.000 1.040 55 F HN -0.320 nan 8.300 nan 0.000 0.505 56 R N 1.055 121.444 120.500 -0.186 0.000 2.357 56 R HA -0.052 4.283 4.340 -0.008 0.000 0.202 56 R C 1.029 177.150 176.300 -0.298 0.000 1.047 56 R CA 0.909 56.872 56.100 -0.229 0.000 1.034 56 R CB -0.695 29.569 30.300 -0.059 0.000 0.875 56 R HN 0.557 nan 8.270 nan 0.000 0.473 57 E N -1.225 118.743 120.200 -0.387 0.000 3.203 57 E HA 0.049 4.394 4.350 -0.008 0.000 0.200 57 E C 0.980 177.320 176.600 -0.435 0.000 1.089 57 E CA -0.265 55.933 56.400 -0.337 0.000 1.430 57 E CB -0.013 29.548 29.700 -0.231 0.000 1.328 57 E HN -0.158 nan 8.360 nan 0.000 0.580 58 K N 2.526 122.552 120.400 -0.625 0.000 2.589 58 K HA 0.007 4.323 4.320 -0.008 0.000 0.192 58 K C 1.519 177.745 176.600 -0.624 0.000 1.029 58 K CA 0.386 56.292 56.287 -0.635 0.000 1.031 58 K CB -0.060 31.888 32.500 -0.920 0.000 0.821 58 K HN -0.022 nan 8.250 nan 0.000 0.502 59 K N -0.017 119.966 120.400 -0.696 0.000 1.987 59 K HA -0.184 4.131 4.320 -0.008 0.000 0.216 59 K C 1.746 178.102 176.600 -0.407 0.000 1.051 59 K CA 1.695 57.552 56.287 -0.716 0.000 0.942 59 K CB -0.277 31.675 32.500 -0.912 0.000 0.722 59 K HN 0.167 nan 8.250 nan 0.000 0.444 60 A N 0.507 123.131 122.820 -0.327 0.000 2.076 60 A HA -0.084 4.232 4.320 -0.008 0.000 0.220 60 A C 1.999 179.458 177.584 -0.208 0.000 1.160 60 A CA 1.557 53.455 52.037 -0.232 0.000 0.653 60 A CB -0.312 18.579 19.000 -0.181 0.000 0.801 60 A HN 0.239 nan 8.150 nan 0.000 0.455 61 V N -0.197 119.607 119.914 -0.182 0.000 3.461 61 V HA 0.090 4.205 4.120 -0.008 0.000 0.267 61 V C 0.814 176.914 176.094 0.010 0.000 1.186 61 V CA 0.324 62.583 62.300 -0.069 0.000 1.154 61 V CB -0.718 31.079 31.823 -0.044 0.000 0.802 61 V HN 0.426 nan 8.190 nan 0.000 0.474 62 L N 0.171 121.345 121.223 -0.081 0.000 2.305 62 L HA 0.409 4.744 4.340 -0.008 0.000 0.281 62 L C -0.392 176.487 176.870 0.015 0.000 1.085 62 L CA -0.255 54.618 54.840 0.054 0.000 0.813 62 L CB 0.675 42.747 42.059 0.022 0.000 1.157 62 L HN 0.155 nan 8.230 nan 0.000 0.436 63 Y N 1.484 121.837 120.300 0.088 0.000 2.631 63 Y HA 0.392 4.937 4.550 -0.008 0.000 0.328 63 Y C 0.526 176.496 175.900 0.116 0.000 1.118 63 Y CA -1.194 56.963 58.100 0.094 0.000 1.206 63 Y CB 1.302 39.823 38.460 0.102 0.000 1.337 63 Y HN 0.485 nan 8.280 nan 0.000 0.515 64 M N 2.086 121.859 119.600 0.290 0.000 2.251 64 M HA 0.450 4.926 4.480 -0.008 0.000 0.343 64 M C -0.852 175.621 176.300 0.288 0.000 1.245 64 M CA 0.254 55.696 55.300 0.237 0.000 1.061 64 M CB 0.131 32.847 32.600 0.193 0.000 1.723 64 M HN 0.717 nan 8.290 nan 0.000 0.449 65 A N 5.265 128.261 122.820 0.293 0.000 2.384 65 A HA 0.583 4.899 4.320 -0.008 0.000 0.312 65 A C -1.105 176.699 177.584 0.366 0.000 1.113 65 A CA -0.939 51.294 52.037 0.328 0.000 0.779 65 A CB 1.315 20.498 19.000 0.304 0.000 1.307 65 A HN 0.868 nan 8.150 nan 0.000 0.436 66 K N 0.911 121.503 120.400 0.320 0.000 2.183 66 K HA 0.529 4.844 4.320 -0.008 0.000 0.274 66 K C -1.195 175.492 176.600 0.146 0.000 1.009 66 K CA 0.010 56.417 56.287 0.200 0.000 0.888 66 K CB 0.993 33.597 32.500 0.173 0.000 1.078 66 K HN 0.636 nan 8.250 nan 0.000 0.459 67 T N 3.077 117.684 114.554 0.089 0.000 2.840 67 T HA 0.264 4.610 4.350 -0.008 0.000 0.287 67 T C -0.935 173.776 174.700 0.019 0.000 0.991 67 T CA -0.540 61.600 62.100 0.068 0.000 0.964 67 T CB 1.328 70.225 68.868 0.048 0.000 0.954 67 T HN 0.258 nan 8.240 nan 0.000 0.438 68 V N 4.522 124.442 119.914 0.011 0.000 2.394 68 V HA 0.447 4.563 4.120 -0.008 0.000 0.282 68 V C 0.070 176.173 176.094 0.014 0.000 1.031 68 V CA -0.666 61.638 62.300 0.006 0.000 0.881 68 V CB 1.553 33.372 31.823 -0.007 0.000 0.982 68 V HN 0.658 nan 8.190 nan 0.000 0.451 69 V N 4.373 124.319 119.914 0.053 0.000 2.427 69 V HA 0.919 5.034 4.120 -0.008 0.000 0.286 69 V C 0.319 176.437 176.094 0.039 0.000 1.034 69 V CA -0.094 62.231 62.300 0.041 0.000 0.893 69 V CB 1.339 33.226 31.823 0.106 0.000 0.982 69 V HN 1.082 nan 8.190 nan 0.000 0.452 70 A N 6.166 128.997 122.820 0.017 0.000 2.609 70 A HA 0.926 5.241 4.320 -0.008 0.000 0.291 70 A C -3.188 174.408 177.584 0.020 0.000 1.096 70 A CA -1.645 50.403 52.037 0.020 0.000 0.684 70 A CB 1.867 20.873 19.000 0.011 0.000 1.282 70 A HN 0.599 nan 8.150 nan 0.000 0.412 71 P HA 0.241 nan 4.420 nan 0.000 0.269 71 P C 0.065 177.384 177.300 0.032 0.000 1.215 71 P CA 0.226 63.348 63.100 0.037 0.000 0.780 71 P CB 0.820 32.542 31.700 0.037 0.000 0.898 72 S N 0.185 115.911 115.700 0.043 0.000 2.758 72 S HA 0.324 4.789 4.470 -0.008 0.000 0.292 72 S C 1.160 175.786 174.600 0.043 0.000 1.131 72 S CA -0.263 57.961 58.200 0.040 0.000 0.997 72 S CB 0.296 63.524 63.200 0.047 0.000 1.111 72 S HN 0.348 nan 8.310 nan 0.000 0.552 73 T N 1.227 115.804 114.554 0.038 0.000 2.708 73 T HA -0.018 4.328 4.350 -0.008 0.000 0.266 73 T C 1.124 175.847 174.700 0.038 0.000 1.037 73 T CA 1.351 63.471 62.100 0.033 0.000 1.146 73 T CB -0.427 68.458 68.868 0.028 0.000 0.865 73 T HN 0.602 nan 8.240 nan 0.000 0.435 74 E N 0.350 120.577 120.200 0.046 0.000 2.511 74 E HA 0.172 4.517 4.350 -0.008 0.000 0.196 74 E C 1.564 178.199 176.600 0.057 0.000 1.066 74 E CA 0.383 56.812 56.400 0.047 0.000 0.871 74 E CB -0.286 29.444 29.700 0.050 0.000 0.863 74 E HN 0.648 nan 8.360 nan 0.000 0.520 75 G N 0.022 108.861 108.800 0.065 0.000 2.159 75 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.227 75 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.227 75 G C 0.714 175.690 174.900 0.126 0.000 0.986 75 G CA 0.087 45.235 45.100 0.079 0.000 0.651 75 G HN 0.553 nan 8.290 nan 0.000 0.523 76 G N -0.762 108.121 108.800 0.138 0.000 2.666 76 G HA2 0.683 4.638 3.960 -0.008 0.000 0.207 76 G HA3 0.683 4.638 3.960 -0.008 0.000 0.207 76 G C -0.102 174.879 174.900 0.135 0.000 1.481 76 G CA -0.685 44.544 45.100 0.215 0.000 1.071 76 G HN 0.731 nan 8.290 nan 0.000 0.572 77 L N 0.210 121.455 121.223 0.036 0.000 2.385 77 L HA 0.380 4.716 4.340 -0.008 0.000 0.273 77 L C -1.030 175.800 176.870 -0.067 0.000 0.990 77 L CA -0.974 53.831 54.840 -0.058 0.000 0.821 77 L CB 2.186 44.110 42.059 -0.225 0.000 1.279 77 L HN 0.236 nan 8.230 nan 0.000 0.412 78 N N 3.524 122.200 118.700 -0.039 0.000 2.422 78 N HA 0.477 5.213 4.740 -0.008 0.000 0.266 78 N C -1.046 174.427 175.510 -0.062 0.000 1.007 78 N CA -0.218 52.811 53.050 -0.034 0.000 0.941 78 N CB 1.436 39.920 38.487 -0.006 0.000 1.115 78 N HN 0.405 nan 8.380 nan 0.000 0.492 79 L N 2.339 123.510 121.223 -0.087 0.000 2.295 79 L HA 0.376 4.712 4.340 -0.008 0.000 0.281 79 L C -0.080 176.764 176.870 -0.043 0.000 1.018 79 L CA -0.534 54.246 54.840 -0.100 0.000 0.841 79 L CB 0.940 42.893 42.059 -0.178 0.000 1.218 79 L HN 0.287 nan 8.230 nan 0.000 0.424 80 T N 1.503 116.052 114.554 -0.008 0.000 2.738 80 T HA 0.333 4.678 4.350 -0.008 0.000 0.298 80 T C 0.208 174.948 174.700 0.067 0.000 0.962 80 T CA -0.274 61.846 62.100 0.033 0.000 0.972 80 T CB 0.915 69.802 68.868 0.031 0.000 0.928 80 T HN 0.483 nan 8.240 nan 0.000 0.474 81 S N 2.675 118.448 115.700 0.122 0.000 2.472 81 S HA 0.593 5.059 4.470 -0.008 0.000 0.303 81 S C 0.112 174.906 174.600 0.323 0.000 1.099 81 S CA -0.893 57.430 58.200 0.205 0.000 1.077 81 S CB 1.478 64.799 63.200 0.200 0.000 1.031 81 S HN 0.596 nan 8.310 nan 0.000 0.487 82 T N 3.920 118.643 114.554 0.282 0.000 2.770 82 T HA 0.665 5.010 4.350 -0.008 0.000 0.283 82 T C -0.604 174.286 174.700 0.317 0.000 0.988 82 T CA -0.457 61.770 62.100 0.211 0.000 0.957 82 T CB -0.136 68.793 68.868 0.101 0.000 0.930 82 T HN 0.541 nan 8.240 nan 0.000 0.443 83 F N 1.344 121.345 119.950 0.085 0.000 2.626 83 F HA 0.791 5.315 4.527 -0.006 0.000 0.311 83 F C -1.340 174.488 175.800 0.047 0.000 1.088 83 F CA -1.873 56.182 58.000 0.093 0.000 0.949 83 F CB 0.936 40.017 39.000 0.134 0.000 1.322 83 F HN 0.276 nan 8.300 nan 0.000 0.461 84 L N 3.150 124.446 121.223 0.123 0.000 2.278 84 L HA 0.540 4.876 4.340 -0.008 0.000 0.287 84 L C -0.424 176.496 176.870 0.083 0.000 1.072 84 L CA -0.310 54.497 54.840 -0.055 0.000 0.819 84 L CB 0.569 42.455 42.059 -0.289 0.000 1.176 84 L HN 0.846 nan 8.230 nan 0.000 0.435 85 R N 4.638 125.150 120.500 0.020 0.000 2.507 85 R HA 0.421 4.757 4.340 -0.008 0.000 0.298 85 R C -0.650 175.680 176.300 0.049 0.000 1.087 85 R CA -0.465 55.711 56.100 0.126 0.000 0.917 85 R CB 0.402 30.852 30.300 0.250 0.000 1.173 85 R HN 0.627 nan 8.270 nan 0.000 0.472 86 K N 2.959 123.393 120.400 0.057 0.000 3.239 86 K HA -0.256 4.059 4.320 -0.008 0.000 0.270 86 K C -0.613 175.985 176.600 -0.002 0.000 1.049 86 K CA 0.919 57.228 56.287 0.036 0.000 0.769 86 K CB -1.701 30.826 32.500 0.044 0.000 1.305 86 K HN 1.061 nan 8.250 nan 0.000 0.469 90 E N 1.322 121.186 120.200 -0.560 0.000 2.446 90 E HA 0.816 5.161 4.350 -0.008 0.000 0.276 90 E C -1.026 175.175 176.600 -0.665 0.000 0.969 90 E CA -0.299 55.705 56.400 -0.660 0.000 0.800 90 E CB 2.335 31.539 29.700 -0.826 0.000 1.341 90 E HN 0.462 nan 8.360 nan 0.000 0.460 91 T N 1.751 116.152 114.554 -0.254 0.000 2.991 91 T HA 0.469 4.814 4.350 -0.008 0.000 0.303 91 T C -1.418 173.404 174.700 0.202 0.000 1.015 91 T CA -0.777 61.345 62.100 0.036 0.000 1.007 91 T CB 1.096 69.974 68.868 0.017 0.000 1.034 91 T HN 0.122 nan 8.240 nan 0.000 0.446 92 K N 2.291 122.902 120.400 0.352 0.000 2.435 92 K HA 0.595 4.911 4.320 -0.008 0.000 0.251 92 K C -1.175 175.500 176.600 0.124 0.000 0.954 92 K CA -0.856 55.563 56.287 0.220 0.000 0.820 92 K CB 2.447 35.084 32.500 0.228 0.000 1.292 92 K HN 0.650 nan 8.250 nan 0.000 0.436 93 I N 2.979 123.592 120.570 0.073 0.000 2.378 93 I HA 0.409 4.574 4.170 -0.008 0.000 0.291 93 I C -0.934 175.196 176.117 0.021 0.000 0.992 93 I CA -0.651 60.671 61.300 0.036 0.000 1.154 93 I CB 0.748 38.769 38.000 0.035 0.000 1.315 93 I HN 0.484 nan 8.210 nan 0.000 0.448 94 M N 7.364 126.944 119.600 -0.033 0.000 2.294 94 M HA 0.415 4.890 4.480 -0.008 0.000 0.335 94 M C -0.976 175.305 176.300 -0.031 0.000 1.079 94 M CA -0.920 54.348 55.300 -0.054 0.000 0.982 94 M CB 2.110 34.499 32.600 -0.352 0.000 1.651 94 M HN 0.269 nan 8.290 nan 0.000 0.437 95 V N 5.007 124.980 119.914 0.098 0.000 2.350 95 V HA 0.328 4.444 4.120 -0.008 0.000 0.276 95 V C -0.129 176.041 176.094 0.126 0.000 1.028 95 V CA -0.496 61.853 62.300 0.081 0.000 0.860 95 V CB 1.192 33.068 31.823 0.089 0.000 0.990 95 V HN 0.696 nan 8.190 nan 0.000 0.453 96 L N 5.998 127.230 121.223 0.015 0.000 2.268 96 L HA 0.364 4.699 4.340 -0.008 0.000 0.289 96 L C 0.337 177.306 176.870 0.165 0.000 1.064 96 L CA -0.232 54.626 54.840 0.031 0.000 0.824 96 L CB 0.728 42.619 42.059 -0.281 0.000 1.202 96 L HN 0.596 nan 8.230 nan 0.000 0.433 97 Q N 4.522 124.447 119.800 0.208 0.000 2.288 97 Q HA 0.298 4.634 4.340 -0.008 0.000 0.254 97 Q C -2.228 173.916 176.000 0.240 0.000 0.932 97 Q CA -1.942 53.976 55.803 0.191 0.000 0.902 97 Q CB 1.015 29.824 28.738 0.118 0.000 1.203 97 Q HN 0.280 nan 8.270 nan 0.000 0.415 98 P HA -0.025 nan 4.420 nan 0.000 0.265 98 P C -0.577 176.709 177.300 -0.024 0.000 1.193 98 P CA 0.338 63.450 63.100 0.019 0.000 0.765 98 P CB 0.533 32.247 31.700 0.023 0.000 0.823 99 A N 2.891 125.648 122.820 -0.106 0.000 2.574 99 A HA 0.536 4.851 4.320 -0.008 0.000 0.283 99 A C 1.400 178.940 177.584 -0.074 0.000 1.270 99 A CA 0.409 52.414 52.037 -0.054 0.000 0.945 99 A CB -0.903 18.089 19.000 -0.013 0.000 1.127 99 A HN 0.675 nan 8.150 nan 0.000 0.522 100 G N -1.962 106.788 108.800 -0.082 0.000 2.213 100 G HA2 0.247 4.202 3.960 -0.008 0.000 0.226 100 G HA3 0.247 4.202 3.960 -0.008 0.000 0.226 100 G C 0.268 175.109 174.900 -0.097 0.000 0.992 100 G CA 0.124 45.177 45.100 -0.079 0.000 0.632 100 G HN 1.935 nan 8.290 nan 0.000 0.511 101 A N -0.272 122.477 122.820 -0.119 0.000 2.572 101 A HA 0.841 5.157 4.320 -0.008 0.000 0.295 101 A C -3.117 174.443 177.584 -0.039 0.000 1.072 101 A CA -1.161 50.819 52.037 -0.094 0.000 0.691 101 A CB 1.473 20.341 19.000 -0.219 0.000 1.291 101 A HN 0.092 nan 8.150 nan 0.000 0.404 102 P HA 0.364 nan 4.420 nan 0.000 0.267 102 P C 0.969 178.231 177.300 -0.063 0.000 1.205 102 P CA 1.945 65.081 63.100 0.060 0.000 0.765 102 P CB 0.737 32.545 31.700 0.180 0.000 0.828 103 G N 1.422 109.937 108.800 -0.474 0.000 2.157 103 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.248 103 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.248 103 G C -0.014 174.330 174.900 -0.925 0.000 0.979 103 G CA -0.375 44.062 45.100 -1.105 0.000 0.650 103 G HN 0.689 nan 8.290 nan 0.000 0.529 104 H N -0.925 117.700 119.070 -0.741 0.000 2.489 104 H HA 0.650 5.201 4.556 -0.009 0.000 0.343 104 H C -0.639 174.245 175.328 -0.741 0.000 1.086 104 H CA -0.244 55.499 56.048 -0.509 0.000 1.198 104 H CB 1.436 31.028 29.762 -0.284 0.000 1.490 104 H HN 0.279 nan 8.280 nan 0.000 0.504 105 Y N -0.089 120.207 120.300 -0.008 0.000 2.677 105 Y HA 0.348 4.893 4.550 -0.009 0.000 0.334 105 Y C 0.374 176.299 175.900 0.041 0.000 1.154 105 Y CA -0.887 57.217 58.100 0.007 0.000 1.070 105 Y CB 1.932 40.371 38.460 -0.035 0.000 1.294 105 Y HN 0.523 nan 8.280 nan 0.000 0.475 106 T N -1.779 112.921 114.554 0.244 0.000 2.907 106 T HA 0.657 5.003 4.350 -0.008 0.000 0.292 106 T C -1.916 172.934 174.700 0.251 0.000 1.043 106 T CA -0.843 61.371 62.100 0.190 0.000 1.003 106 T CB 2.233 71.165 68.868 0.106 0.000 1.084 106 T HN 0.588 nan 8.240 nan 0.000 0.483 107 Y N 1.169 121.527 120.300 0.095 0.000 2.504 107 Y HA 0.584 5.130 4.550 -0.008 0.000 0.344 107 Y C 0.495 176.438 175.900 0.073 0.000 1.023 107 Y CA -0.783 57.365 58.100 0.080 0.000 1.020 107 Y CB 1.954 40.464 38.460 0.084 0.000 1.282 107 Y HN 1.055 nan 8.280 nan 0.000 0.454 108 S N 1.902 117.129 115.700 -0.790 0.000 2.071 108 S HA 0.277 4.743 4.470 -0.008 0.000 0.187 108 S C -0.155 173.971 174.600 -0.790 0.000 1.376 108 S CA -0.066 57.748 58.200 -0.643 0.000 1.398 108 S CB -0.631 62.316 63.200 -0.422 0.000 0.641 108 S HN 0.595 nan 8.310 nan 0.000 0.392 109 S N 3.483 118.859 115.700 -0.541 0.000 2.399 109 S HA 0.375 4.841 4.470 -0.008 0.000 0.301 109 S C -1.498 172.938 174.600 -0.273 0.000 1.093 109 S CA -1.094 56.904 58.200 -0.338 0.000 1.077 109 S CB 1.157 64.238 63.200 -0.198 0.000 0.980 109 S HN 0.593 nan 8.310 nan 0.000 0.494 110 P HA 0.008 nan 4.420 nan 0.000 0.196 110 P C 0.516 177.565 177.300 -0.419 0.000 1.065 110 P CA 0.846 63.892 63.100 -0.090 0.000 0.803 110 P CB 0.151 31.909 31.700 0.096 0.000 0.673 111 H N -1.131 117.725 119.070 -0.358 0.000 2.586 111 H HA 0.243 4.794 4.556 -0.009 0.000 0.273 111 H C 1.285 176.394 175.328 -0.365 0.000 0.997 111 H CA 0.343 56.059 56.048 -0.554 0.000 1.177 111 H CB 0.433 29.318 29.762 -1.461 0.000 1.471 111 H HN 0.301 nan 8.280 nan 0.000 0.538 112 S N -0.708 114.898 115.700 -0.156 0.000 2.894 112 S HA 0.622 5.088 4.470 -0.008 0.000 0.298 112 S C 0.702 175.256 174.600 -0.078 0.000 1.054 112 S CA -0.544 57.607 58.200 -0.081 0.000 0.903 112 S CB 1.838 64.999 63.200 -0.065 0.000 1.356 112 S HN 0.139 nan 8.310 nan 0.000 0.626 113 G N 0.067 108.832 108.800 -0.059 0.000 4.465 113 G HA2 0.572 4.527 3.960 -0.008 0.000 0.330 113 G HA3 0.572 4.527 3.960 -0.008 0.000 0.330 113 G C -0.723 174.128 174.900 -0.083 0.000 1.475 113 G CA -0.170 44.885 45.100 -0.075 0.000 0.955 113 G HN 0.714 nan 8.290 nan 0.000 0.516 114 S N 0.615 116.232 115.700 -0.138 0.000 2.688 114 S HA 0.697 5.162 4.470 -0.008 0.000 0.275 114 S C -1.349 173.074 174.600 -0.296 0.000 1.175 114 S CA -0.669 57.428 58.200 -0.172 0.000 0.818 114 S CB 1.517 64.652 63.200 -0.109 0.000 1.157 114 S HN 0.580 nan 8.310 nan 0.000 0.482 115 I N 1.809 122.211 120.570 -0.280 0.000 2.525 115 I HA 0.574 4.739 4.170 -0.008 0.000 0.301 115 I C -1.229 174.703 176.117 -0.308 0.000 0.992 115 I CA -0.546 60.596 61.300 -0.263 0.000 1.162 115 I CB 1.069 38.984 38.000 -0.142 0.000 1.332 115 I HN 0.686 nan 8.210 nan 0.000 0.458 116 H N 4.651 123.724 119.070 0.005 0.000 2.495 116 H HA 0.368 4.920 4.556 -0.007 0.000 0.348 116 H C -0.950 174.393 175.328 0.025 0.000 1.113 116 H CA -0.657 55.407 56.048 0.026 0.000 1.195 116 H CB 2.179 32.031 29.762 0.151 0.000 1.521 116 H HN 0.457 nan 8.280 nan 0.000 0.509 117 S N 2.665 118.433 115.700 0.112 0.000 2.461 117 S HA 0.296 4.762 4.470 -0.008 0.000 0.322 117 S C 0.074 174.715 174.600 0.067 0.000 1.063 117 S CA -0.625 57.626 58.200 0.085 0.000 1.120 117 S CB 0.338 63.572 63.200 0.056 0.000 0.968 117 S HN 0.246 nan 8.310 nan 0.000 0.467 118 V N 3.931 123.904 119.914 0.099 0.000 2.472 118 V HA 0.730 4.846 4.120 -0.008 0.000 0.290 118 V C 0.154 176.269 176.094 0.036 0.000 1.037 118 V CA -0.586 61.744 62.300 0.051 0.000 0.908 118 V CB 1.663 33.511 31.823 0.041 0.000 0.985 118 V HN 0.880 nan 8.190 nan 0.000 0.454 119 S N 3.129 118.817 115.700 -0.020 0.000 2.549 119 S HA 0.710 5.175 4.470 -0.008 0.000 0.280 119 S C -1.047 173.418 174.600 -0.226 0.000 1.109 119 S CA -0.788 57.286 58.200 -0.208 0.000 0.905 119 S CB 1.888 65.040 63.200 -0.079 0.000 1.081 119 S HN 0.355 nan 8.310 nan 0.000 0.477 120 V N 3.719 123.382 119.914 -0.418 0.000 2.368 120 V HA 0.172 4.287 4.120 -0.008 0.000 0.266 120 V C 1.122 177.068 176.094 -0.247 0.000 1.045 120 V CA -0.288 61.797 62.300 -0.359 0.000 0.899 120 V CB 0.783 32.267 31.823 -0.566 0.000 1.006 120 V HN 0.905 nan 8.190 nan 0.000 0.470 121 V N 3.787 123.583 119.914 -0.197 0.000 2.379 121 V HA 0.007 4.123 4.120 -0.008 0.000 0.245 121 V C 0.832 176.872 176.094 -0.090 0.000 1.044 121 V CA 1.540 63.724 62.300 -0.194 0.000 1.036 121 V CB -0.184 31.368 31.823 -0.451 0.000 0.664 121 V HN 0.960 nan 8.190 nan 0.000 0.453 122 E N -1.499 118.679 120.200 -0.037 0.000 2.400 122 E HA 0.587 4.933 4.350 -0.008 0.000 0.285 122 E C -1.479 175.157 176.600 0.060 0.000 1.005 122 E CA -0.051 56.388 56.400 0.066 0.000 0.816 122 E CB 1.999 31.792 29.700 0.154 0.000 1.220 122 E HN 0.208 nan 8.360 nan 0.000 0.426 123 A N 3.281 126.113 122.820 0.020 0.000 2.594 123 A HA 0.575 4.891 4.320 -0.008 0.000 0.295 123 A C -1.678 175.800 177.584 -0.176 0.000 1.071 123 A CA -0.806 51.152 52.037 -0.131 0.000 0.685 123 A CB 1.930 21.108 19.000 0.297 0.000 1.285 123 A HN 0.462 nan 8.150 nan 0.000 0.405 124 N N 1.197 119.598 118.700 -0.499 0.000 2.569 124 N HA 0.204 4.939 4.740 -0.008 0.000 0.254 124 N C 0.405 175.807 175.510 -0.180 0.000 1.004 124 N CA -0.564 52.301 53.050 -0.308 0.000 0.904 124 N CB 0.806 39.122 38.487 -0.286 0.000 1.165 124 N HN 0.691 nan 8.380 nan 0.000 0.513 125 Y N 1.408 121.636 120.300 -0.121 0.000 2.365 125 Y HA -0.017 4.528 4.550 -0.008 0.000 0.287 125 Y C 0.808 176.631 175.900 -0.129 0.000 1.162 125 Y CA 1.042 59.014 58.100 -0.214 0.000 1.260 125 Y CB -0.126 37.894 38.460 -0.734 0.000 0.976 125 Y HN 0.331 nan 8.280 nan 0.000 0.548 126 D N -0.309 119.820 120.400 -0.451 0.000 2.349 126 D HA -0.005 4.630 4.640 -0.008 0.000 0.214 126 D C 1.413 177.637 176.300 -0.127 0.000 1.063 126 D CA 0.592 54.424 54.000 -0.279 0.000 0.847 126 D CB 0.372 40.951 40.800 -0.368 0.000 0.933 126 D HN 0.748 nan 8.370 nan 0.000 0.513 127 E N -1.104 119.093 120.200 -0.005 0.000 3.203 127 E HA 0.000 4.346 4.350 -0.008 0.000 0.200 127 E C -0.532 176.337 176.600 0.449 0.000 1.089 127 E CA -0.059 56.450 56.400 0.183 0.000 1.430 127 E CB 0.880 30.729 29.700 0.247 0.000 1.328 127 E HN 0.110 nan 8.360 nan 0.000 0.580 128 Y N -1.015 119.522 120.300 0.396 0.000 2.725 128 Y HA 0.788 5.332 4.550 -0.009 0.000 0.333 128 Y C -1.601 174.532 175.900 0.388 0.000 1.242 128 Y CA -0.998 57.394 58.100 0.487 0.000 1.059 128 Y CB 1.079 39.696 38.460 0.260 0.000 1.306 128 Y HN -0.032 nan 8.280 nan 0.000 0.454 129 A N 1.730 124.713 122.820 0.272 0.000 2.459 129 A HA 0.636 4.951 4.320 -0.008 0.000 0.296 129 A C -2.536 175.150 177.584 0.169 0.000 1.039 129 A CA -0.559 51.502 52.037 0.040 0.000 0.698 129 A CB 1.570 20.405 19.000 -0.273 0.000 1.261 129 A HN 0.985 nan 8.150 nan 0.000 0.405 130 L N 3.651 124.973 121.223 0.165 0.000 2.262 130 L HA 0.629 4.964 4.340 -0.008 0.000 0.288 130 L C -1.000 175.841 176.870 -0.048 0.000 1.035 130 L CA -0.187 54.712 54.840 0.098 0.000 0.820 130 L CB 0.293 42.403 42.059 0.085 0.000 1.204 130 L HN 0.629 nan 8.230 nan 0.000 0.424 131 L N 4.598 125.815 121.223 -0.010 0.000 2.344 131 L HA 0.508 4.843 4.340 -0.008 0.000 0.272 131 L C -0.984 175.931 176.870 0.074 0.000 1.035 131 L CA -0.705 54.119 54.840 -0.027 0.000 0.807 131 L CB 1.775 43.821 42.059 -0.022 0.000 1.237 131 L HN 0.543 nan 8.230 nan 0.000 0.442 132 F N 1.018 120.929 119.950 -0.065 0.000 2.507 132 F HA 0.483 4.999 4.527 -0.018 0.000 0.328 132 F C -0.511 175.321 175.800 0.053 0.000 1.136 132 F CA -0.295 57.748 58.000 0.072 0.000 0.930 132 F CB 1.800 40.910 39.000 0.183 0.000 1.166 132 F HN 0.276 nan 8.300 nan 0.000 0.436 133 S N 6.050 121.390 115.700 -0.600 0.000 2.473 133 S HA 0.734 5.200 4.470 -0.008 0.000 0.307 133 S C -0.937 173.193 174.600 -0.782 0.000 1.094 133 S CA -0.838 57.063 58.200 -0.500 0.000 1.070 133 S CB 1.486 64.513 63.200 -0.289 0.000 1.019 133 S HN 0.774 nan 8.310 nan 0.000 0.480 134 R N 0.761 120.944 120.500 -0.528 0.000 2.725 134 R HA 0.892 5.228 4.340 -0.008 0.000 0.277 134 R C -0.170 175.925 176.300 -0.341 0.000 0.987 134 R CA -1.019 54.790 56.100 -0.485 0.000 0.901 134 R CB 1.486 31.614 30.300 -0.286 0.000 1.207 134 R HN 0.683 nan 8.270 nan 0.000 0.463 135 G N -0.358 108.064 108.800 -0.629 0.000 2.749 135 G HA2 0.627 4.583 3.960 -0.008 0.000 0.300 135 G HA3 0.627 4.583 3.960 -0.008 0.000 0.300 135 G C -1.477 173.139 174.900 -0.473 0.000 1.352 135 G CA -0.550 44.231 45.100 -0.532 0.000 0.789 135 G HN 0.593 nan 8.290 nan 0.000 0.509 136 T N -0.971 113.430 114.554 -0.255 0.000 3.709 136 T HA 0.317 4.662 4.350 -0.008 0.000 0.378 136 T C -0.063 174.621 174.700 -0.026 0.000 1.352 136 T CA -0.494 61.544 62.100 -0.105 0.000 1.144 136 T CB 1.301 70.120 68.868 -0.082 0.000 1.289 136 T HN 0.417 nan 8.240 nan 0.000 0.476 137 K N 2.125 122.549 120.400 0.041 0.000 2.487 137 K HA 0.456 4.771 4.320 -0.008 0.000 0.192 137 K C 0.897 177.506 176.600 0.016 0.000 1.027 137 K CA 0.513 56.821 56.287 0.035 0.000 1.054 137 K CB 0.270 32.810 32.500 0.066 0.000 0.824 137 K HN 0.897 nan 8.250 nan 0.000 0.510 138 G N 0.877 109.682 108.800 0.008 0.000 2.333 138 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.330 138 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.330 138 G C -3.138 171.765 174.900 0.006 0.000 1.465 138 G CA -1.391 43.711 45.100 0.003 0.000 0.996 138 G HN -0.289 nan 8.290 nan 0.000 0.655 139 P HA 0.260 nan 4.420 nan 0.000 0.259 139 P C 1.188 178.495 177.300 0.012 0.000 1.155 139 P CA 2.442 65.544 63.100 0.004 0.000 0.759 139 P CB 0.483 32.184 31.700 0.002 0.000 0.753 140 G N 2.807 111.616 108.800 0.014 0.000 2.162 140 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.260 140 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.260 140 G C 0.150 175.071 174.900 0.036 0.000 0.976 140 G CA -0.158 44.955 45.100 0.022 0.000 0.655 140 G HN 0.628 nan 8.290 nan 0.000 0.533 141 Q N 0.803 120.626 119.800 0.040 0.000 2.719 141 Q HA 0.292 4.627 4.340 -0.008 0.000 0.376 141 Q C -1.122 174.927 176.000 0.081 0.000 0.856 141 Q CA -0.225 55.619 55.803 0.068 0.000 1.038 141 Q CB 0.998 29.775 28.738 0.065 0.000 1.418 141 Q HN 0.619 nan 8.270 nan 0.000 0.395 142 D N 0.393 120.832 120.400 0.065 0.000 2.408 142 D HA 0.280 4.916 4.640 -0.008 0.000 0.243 142 D C -0.403 175.938 176.300 0.068 0.000 1.075 142 D CA -0.629 53.376 54.000 0.008 0.000 0.832 142 D CB 0.613 41.386 40.800 -0.045 0.000 1.162 142 D HN 0.116 nan 8.370 nan 0.000 0.515 143 F N 0.519 120.495 119.950 0.043 0.000 2.457 143 F HA 0.770 5.300 4.527 0.005 0.000 0.330 143 F C -0.066 175.748 175.800 0.023 0.000 1.069 143 F CA -1.113 56.915 58.000 0.048 0.000 1.009 143 F CB 1.232 40.278 39.000 0.075 0.000 1.276 143 F HN 0.126 nan 8.300 nan 0.000 0.492 144 R N 1.544 122.171 120.500 0.213 0.000 2.744 144 R HA 0.640 4.975 4.340 -0.008 0.000 0.279 144 R C -1.601 174.781 176.300 0.137 0.000 0.977 144 R CA -1.093 55.026 56.100 0.031 0.000 0.906 144 R CB 2.468 32.840 30.300 0.121 0.000 1.197 144 R HN 0.939 nan 8.270 nan 0.000 0.463 145 M N 1.643 121.225 119.600 -0.030 0.000 2.213 145 M HA 0.546 5.021 4.480 -0.008 0.000 0.286 145 M C -1.706 174.600 176.300 0.011 0.000 1.008 145 M CA -0.392 54.895 55.300 -0.021 0.000 0.937 145 M CB 2.054 34.648 32.600 -0.010 0.000 1.600 145 M HN 0.791 nan 8.290 nan 0.000 0.450 146 A N 3.473 126.365 122.820 0.119 0.000 2.276 146 A HA 0.786 5.102 4.320 -0.008 0.000 0.316 146 A C -0.662 177.126 177.584 0.340 0.000 1.229 146 A CA -0.395 51.835 52.037 0.322 0.000 0.851 146 A CB 0.728 19.945 19.000 0.361 0.000 1.165 146 A HN 0.759 nan 8.150 nan 0.000 0.513 147 T N 2.795 117.495 114.554 0.242 0.000 2.824 147 T HA 0.489 4.834 4.350 -0.008 0.000 0.282 147 T C -0.921 173.734 174.700 -0.076 0.000 0.993 147 T CA -0.246 61.854 62.100 -0.000 0.000 0.967 147 T CB 1.112 69.895 68.868 -0.142 0.000 0.960 147 T HN 0.523 nan 8.240 nan 0.000 0.441 148 L N 4.372 125.351 121.223 -0.407 0.000 2.294 148 L HA 0.549 4.885 4.340 -0.008 0.000 0.283 148 L C -1.483 175.220 176.870 -0.277 0.000 1.015 148 L CA -0.600 54.025 54.840 -0.359 0.000 0.831 148 L CB 0.174 41.803 42.059 -0.717 0.000 1.217 148 L HN 0.621 nan 8.230 nan 0.000 0.420 149 Y N 2.727 123.017 120.300 -0.017 0.000 2.352 149 Y HA 0.638 5.183 4.550 -0.009 0.000 0.326 149 Y C 0.560 176.661 175.900 0.335 0.000 1.166 149 Y CA 0.060 58.210 58.100 0.084 0.000 1.182 149 Y CB 2.087 40.440 38.460 -0.177 0.000 1.216 149 Y HN 0.627 nan 8.280 nan 0.000 0.474 150 S N 1.641 117.766 115.700 0.708 0.000 2.549 150 S HA 0.413 4.878 4.470 -0.008 0.000 0.280 150 S C 0.434 175.410 174.600 0.626 0.000 1.109 150 S CA -0.871 57.718 58.200 0.649 0.000 0.905 150 S CB 1.208 64.643 63.200 0.391 0.000 1.081 150 S HN 0.698 nan 8.310 nan 0.000 0.477 151 R N 1.170 121.861 120.500 0.318 0.000 2.148 151 R HA 0.061 4.397 4.340 -0.008 0.000 0.223 151 R C 1.083 177.527 176.300 0.240 0.000 1.088 151 R CA 1.055 57.142 56.100 -0.022 0.000 0.985 151 R CB -0.910 29.247 30.300 -0.237 0.000 0.880 151 R HN 0.841 nan 8.270 nan 0.000 0.451 152 T N -2.827 111.886 114.554 0.265 0.000 2.948 152 T HA 0.285 4.631 4.350 -0.008 0.000 0.285 152 T C 0.920 175.670 174.700 0.084 0.000 1.019 152 T CA -0.762 61.447 62.100 0.182 0.000 1.013 152 T CB 1.979 70.891 68.868 0.073 0.000 1.117 152 T HN -0.032 nan 8.240 nan 0.000 0.533 153 Q N -0.273 119.407 119.800 -0.200 0.000 2.389 153 Q HA 0.112 4.448 4.340 -0.008 0.000 0.204 153 Q C 0.903 176.837 176.000 -0.110 0.000 0.944 153 Q CA 0.443 56.061 55.803 -0.310 0.000 0.908 153 Q CB 0.277 28.735 28.738 -0.465 0.000 1.002 153 Q HN 0.742 nan 8.270 nan 0.000 0.493 154 T N 0.140 114.657 114.554 -0.061 0.000 2.875 154 T HA 0.455 4.801 4.350 -0.008 0.000 0.284 154 T C -1.269 173.417 174.700 -0.023 0.000 0.995 154 T CA -0.586 61.488 62.100 -0.044 0.000 1.060 154 T CB 0.728 69.571 68.868 -0.042 0.000 0.967 154 T HN -0.024 nan 8.240 nan 0.000 0.476 155 L N 5.199 126.391 121.223 -0.052 0.000 2.356 155 L HA 0.547 4.883 4.340 -0.008 0.000 0.277 155 L C -0.274 176.541 176.870 -0.093 0.000 0.996 155 L CA -0.611 54.191 54.840 -0.062 0.000 0.822 155 L CB 1.582 43.579 42.059 -0.102 0.000 1.256 155 L HN 0.740 nan 8.230 nan 0.000 0.413 156 K N 1.941 122.301 120.400 -0.067 0.000 2.237 156 K HA 0.270 4.585 4.320 -0.008 0.000 0.270 156 K C -0.096 176.448 176.600 -0.094 0.000 1.015 156 K CA -0.597 55.648 56.287 -0.069 0.000 0.949 156 K CB 0.854 33.329 32.500 -0.041 0.000 0.976 156 K HN 0.438 nan 8.250 nan 0.000 0.472 157 D N 2.248 122.596 120.400 -0.086 0.000 2.133 157 D HA -0.187 4.448 4.640 -0.008 0.000 0.195 157 D C 1.305 177.575 176.300 -0.050 0.000 0.997 157 D CA 1.710 55.660 54.000 -0.083 0.000 0.840 157 D CB -0.037 40.729 40.800 -0.057 0.000 0.947 157 D HN 0.711 nan 8.370 nan 0.000 0.452 158 E N 0.142 120.318 120.200 -0.040 0.000 2.097 158 E HA -0.168 4.177 4.350 -0.008 0.000 0.196 158 E C 2.295 178.870 176.600 -0.041 0.000 1.000 158 E CA 0.649 57.032 56.400 -0.029 0.000 0.804 158 E CB -0.180 29.502 29.700 -0.031 0.000 0.740 158 E HN 0.292 nan 8.360 nan 0.000 0.454 159 L N 0.795 121.970 121.223 -0.079 0.000 2.027 159 L HA -0.179 4.156 4.340 -0.008 0.000 0.206 159 L C 2.382 179.277 176.870 0.040 0.000 1.074 159 L CA 1.202 55.977 54.840 -0.110 0.000 0.745 159 L CB -0.310 41.656 42.059 -0.155 0.000 0.898 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 K N -0.393 120.023 120.400 0.026 0.000 2.063 160 K HA -0.238 4.077 4.320 -0.008 0.000 0.208 160 K C 2.097 178.895 176.600 0.331 0.000 1.048 160 K CA 1.329 57.721 56.287 0.175 0.000 0.928 160 K CB -0.162 32.199 32.500 -0.232 0.000 0.713 160 K HN 0.245 nan 8.250 nan 0.000 0.442 161 E N 1.653 121.948 120.200 0.158 0.000 2.047 161 E HA -0.208 4.138 4.350 -0.008 0.000 0.191 161 E C 1.984 178.670 176.600 0.143 0.000 0.987 161 E CA 1.252 57.735 56.400 0.138 0.000 0.799 161 E CB 0.068 29.810 29.700 0.070 0.000 0.752 161 E HN 0.176 nan 8.360 nan 0.000 0.449 162 K N -0.338 120.133 120.400 0.119 0.000 2.063 162 K HA -0.182 4.133 4.320 -0.008 0.000 0.208 162 K C 2.269 178.991 176.600 0.203 0.000 1.048 162 K CA 1.446 57.804 56.287 0.118 0.000 0.928 162 K CB -0.427 32.103 32.500 0.049 0.000 0.713 162 K HN 0.111 nan 8.250 nan 0.000 0.442 163 F N 1.454 121.475 119.950 0.118 0.000 2.171 163 F HA -0.201 4.322 4.527 -0.007 0.000 0.300 163 F C 2.109 178.006 175.800 0.162 0.000 1.090 163 F CA 1.742 59.839 58.000 0.162 0.000 1.293 163 F CB -0.170 38.944 39.000 0.190 0.000 1.013 163 F HN 0.041 nan 8.300 nan 0.000 0.486 164 T N -0.402 114.243 114.554 0.152 0.000 2.674 164 T HA -0.194 4.151 4.350 -0.008 0.000 0.265 164 T C 1.828 176.503 174.700 -0.041 0.000 1.039 164 T CA 2.137 64.254 62.100 0.028 0.000 1.150 164 T CB -0.692 68.260 68.868 0.139 0.000 0.864 164 T HN 0.301 nan 8.240 nan 0.000 0.427 165 T N 2.179 116.749 114.554 0.026 0.000 2.635 165 T HA -0.135 4.211 4.350 -0.008 0.000 0.267 165 T C 1.583 176.275 174.700 -0.012 0.000 1.040 165 T CA 1.478 63.586 62.100 0.013 0.000 1.156 165 T CB -0.720 68.179 68.868 0.052 0.000 0.863 165 T HN 0.340 nan 8.240 nan 0.000 0.430 166 F N 2.395 122.278 119.950 -0.112 0.000 2.091 166 F HA -0.195 4.327 4.527 -0.009 0.000 0.299 166 F C 2.514 178.201 175.800 -0.190 0.000 1.103 166 F CA 1.517 59.436 58.000 -0.135 0.000 1.228 166 F CB -0.691 38.242 39.000 -0.112 0.000 0.984 166 F HN 0.071 nan 8.300 nan 0.000 0.477 167 S N 0.377 115.887 115.700 -0.317 0.000 2.359 167 S HA -0.216 4.249 4.470 -0.008 0.000 0.224 167 S C 1.871 176.275 174.600 -0.327 0.000 1.035 167 S CA 1.605 59.561 58.200 -0.408 0.000 1.018 167 S CB -0.424 62.500 63.200 -0.461 0.000 0.876 167 S HN 0.424 nan 8.310 nan 0.000 0.448 168 K N 1.289 121.549 120.400 -0.234 0.000 2.283 168 K HA 0.117 4.432 4.320 -0.008 0.000 0.202 168 K C 2.147 178.638 176.600 -0.182 0.000 1.048 168 K CA 0.896 57.085 56.287 -0.163 0.000 0.948 168 K CB -0.210 32.230 32.500 -0.101 0.000 0.742 168 K HN 0.358 nan 8.250 nan 0.000 0.458 169 A N 0.902 123.571 122.820 -0.252 0.000 2.119 169 A HA -0.067 4.248 4.320 -0.008 0.000 0.216 169 A C 1.475 178.870 177.584 -0.314 0.000 1.152 169 A CA 0.819 52.706 52.037 -0.250 0.000 0.708 169 A CB 0.147 19.002 19.000 -0.242 0.000 0.805 169 A HN 0.124 nan 8.150 nan 0.000 0.460 170 Q N -0.798 118.751 119.800 -0.419 0.000 2.212 170 Q HA 0.256 4.591 4.340 -0.008 0.000 0.213 170 Q C 0.760 176.660 176.000 -0.168 0.000 0.874 170 Q CA 0.469 56.061 55.803 -0.351 0.000 0.965 170 Q CB -0.027 28.416 28.738 -0.492 0.000 1.074 170 Q HN 0.863 nan 8.270 nan 0.000 0.473 171 G N 0.950 109.666 108.800 -0.140 0.000 2.160 171 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.244 171 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.244 171 G C -0.194 174.671 174.900 -0.057 0.000 1.022 171 G CA 0.032 45.086 45.100 -0.076 0.000 0.741 171 G HN 0.301 nan 8.290 nan 0.000 0.508 172 L N 0.425 121.595 121.223 -0.088 0.000 2.342 172 L HA 0.819 5.155 4.340 -0.008 0.000 0.271 172 L C 0.829 177.659 176.870 -0.067 0.000 1.008 172 L CA -0.556 54.245 54.840 -0.065 0.000 0.818 172 L CB 2.212 44.217 42.059 -0.091 0.000 1.296 172 L HN 0.331 nan 8.230 nan 0.000 0.427 173 T N -3.555 110.978 114.554 -0.035 0.000 2.905 173 T HA 0.320 4.666 4.350 -0.008 0.000 0.283 173 T C 0.795 175.482 174.700 -0.021 0.000 1.031 173 T CA -0.820 61.263 62.100 -0.030 0.000 1.002 173 T CB 1.660 70.519 68.868 -0.015 0.000 1.200 173 T HN 0.495 nan 8.240 nan 0.000 0.560 174 E N 1.099 121.291 120.200 -0.013 0.000 2.086 174 E HA -0.240 4.105 4.350 -0.008 0.000 0.200 174 E C 1.880 178.482 176.600 0.005 0.000 1.012 174 E CA 2.101 58.499 56.400 -0.002 0.000 0.812 174 E CB -0.352 29.354 29.700 0.010 0.000 0.743 174 E HN 0.950 nan 8.360 nan 0.000 0.453 175 E N 0.786 120.989 120.200 0.005 0.000 2.510 175 E HA -0.169 4.176 4.350 -0.008 0.000 0.202 175 E C 0.499 177.122 176.600 0.039 0.000 1.072 175 E CA 1.279 57.682 56.400 0.005 0.000 0.883 175 E CB -0.069 29.627 29.700 -0.005 0.000 0.818 175 E HN 0.244 nan 8.360 nan 0.000 0.548 176 D N 0.693 121.132 120.400 0.064 0.000 2.431 176 D HA 0.162 4.798 4.640 -0.008 0.000 0.227 176 D C 0.378 176.785 176.300 0.178 0.000 1.030 176 D CA 0.056 54.153 54.000 0.161 0.000 0.897 176 D CB 0.302 41.150 40.800 0.080 0.000 1.058 176 D HN 0.208 nan 8.370 nan 0.000 0.500 177 I N 1.458 122.054 120.570 0.042 0.000 2.416 177 I HA 0.280 4.445 4.170 -0.008 0.000 0.288 177 I C -0.386 175.702 176.117 -0.048 0.000 1.051 177 I CA -0.692 60.590 61.300 -0.030 0.000 1.375 177 I CB 1.371 39.294 38.000 -0.129 0.000 1.407 177 I HN -0.229 nan 8.210 nan 0.000 0.516 178 V N 7.720 127.600 119.914 -0.056 0.000 2.686 178 V HA 0.456 4.571 4.120 -0.008 0.000 0.306 178 V C -1.183 174.792 176.094 -0.199 0.000 1.065 178 V CA -0.472 61.781 62.300 -0.079 0.000 0.894 178 V CB 1.948 33.820 31.823 0.082 0.000 1.004 178 V HN 0.495 nan 8.190 nan 0.000 0.424 179 F N 6.823 126.814 119.950 0.068 0.000 2.371 179 F HA 0.498 5.022 4.527 -0.006 0.000 0.363 179 F C 0.521 176.314 175.800 -0.012 0.000 1.122 179 F CA -0.639 57.368 58.000 0.012 0.000 1.129 179 F CB 1.153 40.161 39.000 0.013 0.000 1.173 179 F HN 0.303 nan 8.300 nan 0.000 0.489 180 L N 6.035 127.342 121.223 0.140 0.000 2.534 180 L HA 0.131 4.466 4.340 -0.008 0.000 0.271 180 L C -2.121 174.794 176.870 0.075 0.000 1.178 180 L CA -1.853 53.032 54.840 0.076 0.000 0.907 180 L CB -0.451 41.657 42.059 0.081 0.000 1.164 180 L HN 0.308 nan 8.230 nan 0.000 0.482 181 P HA -0.033 nan 4.420 nan 0.000 0.265 181 P C -0.792 176.595 177.300 0.144 0.000 1.187 181 P CA 0.017 63.132 63.100 0.026 0.000 0.766 181 P CB 0.368 31.986 31.700 -0.136 0.000 0.820 182 Q N 4.122 123.992 119.800 0.118 0.000 2.325 182 Q HA 0.133 4.468 4.340 -0.008 0.000 0.256 182 Q C -1.888 174.217 176.000 0.176 0.000 1.142 182 Q CA -1.580 54.292 55.803 0.114 0.000 0.902 182 Q CB -0.361 28.398 28.738 0.035 0.000 1.350 182 Q HN 0.323 nan 8.270 nan 0.000 0.449 183 P HA -0.106 nan 4.420 nan 0.000 0.261 183 P C -0.510 176.816 177.300 0.044 0.000 1.183 183 P CA 0.234 63.398 63.100 0.106 0.000 0.761 183 P CB 0.352 32.057 31.700 0.008 0.000 0.785 184 D N 2.119 122.535 120.400 0.027 0.000 2.676 184 D HA 0.085 4.720 4.640 -0.008 0.000 0.239 184 D C 0.682 176.976 176.300 -0.010 0.000 1.213 184 D CA -0.030 53.978 54.000 0.013 0.000 0.835 184 D CB 0.180 40.991 40.800 0.019 0.000 1.009 184 D HN 0.316 nan 8.370 nan 0.000 0.479 185 K N -1.247 119.140 120.400 -0.021 0.000 2.849 185 K HA 0.127 4.442 4.320 -0.008 0.000 0.277 185 K C -0.273 176.315 176.600 -0.020 0.000 2.406 185 K CA -0.503 55.766 56.287 -0.031 0.000 1.295 185 K CB -0.070 32.392 32.500 -0.063 0.000 2.726 185 K HN 0.052 nan 8.250 nan 0.000 0.388 186 c N 3.922 122.497 118.600 -0.042 0.000 3.630 186 c HA 0.273 4.838 4.570 -0.008 0.000 0.553 186 c C 1.197 175.308 174.090 0.035 0.000 1.195 186 c CA 0.422 56.736 56.329 -0.025 0.000 1.276 186 c CB -2.499 39.970 42.510 -0.069 0.000 1.521 186 c HN 0.425 nan 8.230 nan 0.000 0.641 187 I N -3.184 117.424 120.570 0.064 0.000 4.604 187 I HA 0.169 4.334 4.170 -0.008 0.000 0.384 187 I C 1.093 177.296 176.117 0.143 0.000 1.155 187 I CA 0.047 61.428 61.300 0.135 0.000 1.313 187 I CB -0.450 37.667 38.000 0.196 0.000 2.167 187 I HN 0.114 nan 8.210 nan 0.000 0.704 188 Q N 2.383 122.233 119.800 0.085 0.000 2.579 188 Q HA 0.235 4.570 4.340 -0.008 0.000 0.198 188 Q C 0.294 176.323 176.000 0.049 0.000 0.769 188 Q CA 1.049 56.897 55.803 0.076 0.000 0.861 188 Q CB -0.137 28.631 28.738 0.049 0.000 1.227 188 Q HN 0.673 nan 8.270 nan 0.000 0.615 189 E N 0.000 120.218 120.200 0.029 0.000 2.725 189 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 189 E CA 0.000 56.410 56.400 0.016 0.000 0.976 189 E CB 0.000 29.705 29.700 0.009 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440