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 1dzm_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELSGKWITSY IGSSDLEKIG ENAPFQVFMR SIEFDDKESK VYLNFFSKEN DATA SEQUENCE GIcEEFSLIG TKQEGNTYDV NYAGNNKFVV SYASETALII SNINVDEEGD DATA SEQUENCE KTIMTGLLGK GTDIEDQDLE KFKEVTRENG IPEENIVNII ERDDcPA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.696 176.600 0.160 0.000 1.382 11 E CA 0.000 56.457 56.400 0.095 0.000 0.976 11 E CB 0.000 29.758 29.700 0.097 0.000 0.812 12 L N -1.470 119.870 121.223 0.196 0.000 2.610 12 L HA 0.323 4.666 4.340 0.005 0.000 0.232 12 L C 0.178 177.367 176.870 0.531 0.000 1.149 12 L CA 0.501 55.521 54.840 0.299 0.000 0.872 12 L CB 0.150 42.274 42.059 0.109 0.000 0.992 12 L HN 0.116 nan 8.230 nan 0.000 0.447 13 S N 0.161 116.140 115.700 0.465 0.000 2.525 13 S HA 0.873 5.346 4.470 0.005 0.000 0.290 13 S C 0.326 175.121 174.600 0.325 0.000 1.152 13 S CA -0.036 58.454 58.200 0.484 0.000 1.072 13 S CB 1.661 65.066 63.200 0.341 0.000 1.027 13 S HN 0.678 nan 8.310 nan 0.000 0.500 14 G N 1.787 110.760 108.800 0.287 0.000 2.334 14 G HA2 0.140 4.103 3.960 0.005 0.000 0.249 14 G HA3 0.140 4.103 3.960 0.005 0.000 0.249 14 G C -1.480 173.399 174.900 -0.035 0.000 1.327 14 G CA -0.972 44.156 45.100 0.048 0.000 0.979 14 G HN 0.713 nan 8.290 nan 0.000 0.471 15 K N -0.102 120.167 120.400 -0.219 0.000 2.316 15 K HA 0.515 4.838 4.320 0.005 0.000 0.289 15 K C -1.322 175.076 176.600 -0.335 0.000 1.070 15 K CA -0.400 55.794 56.287 -0.155 0.000 0.928 15 K CB 0.374 32.799 32.500 -0.125 0.000 1.039 15 K HN 0.432 nan 8.250 nan 0.000 0.480 16 W N 5.306 126.635 121.300 0.050 0.000 2.785 16 W HA 0.444 5.107 4.660 0.006 0.000 0.333 16 W C -0.654 175.897 176.519 0.055 0.000 1.062 16 W CA -0.920 56.455 57.345 0.049 0.000 1.233 16 W CB 1.301 30.788 29.460 0.046 0.000 1.413 16 W HN 0.237 nan 8.180 nan 0.000 0.489 17 I N 2.144 122.885 120.570 0.284 0.000 2.603 17 I HA 0.314 4.488 4.170 0.005 0.000 0.300 17 I C 0.225 176.445 176.117 0.171 0.000 1.017 17 I CA -0.907 60.514 61.300 0.202 0.000 1.098 17 I CB 1.722 39.806 38.000 0.140 0.000 1.279 17 I HN 0.264 nan 8.210 nan 0.000 0.437 18 T N 3.972 118.596 114.554 0.117 0.000 2.814 18 T HA 0.155 4.508 4.350 0.005 0.000 0.297 18 T C 1.193 175.890 174.700 -0.004 0.000 0.956 18 T CA -0.160 61.955 62.100 0.025 0.000 1.123 18 T CB 0.937 69.775 68.868 -0.050 0.000 0.902 18 T HN 0.622 nan 8.240 nan 0.000 0.528 19 S N 2.115 117.789 115.700 -0.043 0.000 2.384 19 S HA 0.189 4.662 4.470 0.005 0.000 0.217 19 S C -0.221 174.159 174.600 -0.367 0.000 1.041 19 S CA 0.490 58.623 58.200 -0.111 0.000 0.948 19 S CB -0.006 63.242 63.200 0.079 0.000 0.872 19 S HN 0.694 nan 8.310 nan 0.000 0.512 20 Y N -0.430 119.687 120.300 -0.305 0.000 2.562 20 Y HA 0.658 5.210 4.550 0.005 0.000 0.345 20 Y C -0.652 175.022 175.900 -0.376 0.000 1.045 20 Y CA -0.931 56.939 58.100 -0.382 0.000 1.028 20 Y CB 1.382 39.418 38.460 -0.707 0.000 1.297 20 Y HN 0.022 nan 8.280 nan 0.000 0.463 21 I N 1.257 121.852 120.570 0.042 0.000 2.686 21 I HA 0.648 4.822 4.170 0.005 0.000 0.295 21 I C -0.262 176.029 176.117 0.291 0.000 1.114 21 I CA -0.791 60.597 61.300 0.146 0.000 1.038 21 I CB 2.520 40.532 38.000 0.020 0.000 1.238 21 I HN 0.769 nan 8.210 nan 0.000 0.420 22 G N 2.201 111.203 108.800 0.335 0.000 2.453 22 G HA2 0.642 4.605 3.960 0.005 0.000 0.323 22 G HA3 0.642 4.605 3.960 0.005 0.000 0.323 22 G C -1.467 173.471 174.900 0.063 0.000 1.198 22 G CA -0.436 44.772 45.100 0.181 0.000 0.959 22 G HN 0.458 nan 8.290 nan 0.000 0.482 23 S N -0.827 114.888 115.700 0.025 0.000 2.548 23 S HA 0.444 4.917 4.470 0.005 0.000 0.276 23 S C 1.336 175.919 174.600 -0.029 0.000 1.129 23 S CA 0.215 58.401 58.200 -0.023 0.000 0.931 23 S CB 1.626 64.811 63.200 -0.025 0.000 1.068 23 S HN 1.246 nan 8.310 nan 0.000 0.480 24 S N 2.157 117.828 115.700 -0.049 0.000 2.442 24 S HA -0.048 4.425 4.470 0.005 0.000 0.236 24 S C 0.356 174.936 174.600 -0.033 0.000 1.007 24 S CA 1.040 59.214 58.200 -0.042 0.000 0.965 24 S CB -0.266 62.904 63.200 -0.050 0.000 0.773 24 S HN 0.718 nan 8.310 nan 0.000 0.504 25 D N 0.431 120.809 120.400 -0.037 0.000 2.454 25 D HA 0.275 4.918 4.640 0.005 0.000 0.247 25 D C 0.383 176.679 176.300 -0.007 0.000 1.129 25 D CA -0.666 53.321 54.000 -0.022 0.000 0.877 25 D CB 1.192 41.974 40.800 -0.029 0.000 1.082 25 D HN 0.084 nan 8.370 nan 0.000 0.537 26 L N 3.611 124.837 121.223 0.005 0.000 2.362 26 L HA 0.009 4.352 4.340 0.005 0.000 0.219 26 L C 1.534 178.420 176.870 0.027 0.000 1.134 26 L CA 1.458 56.309 54.840 0.018 0.000 0.807 26 L CB -0.247 41.824 42.059 0.020 0.000 0.927 26 L HN 0.327 nan 8.230 nan 0.000 0.447 27 E N -0.577 119.638 120.200 0.025 0.000 2.268 27 E HA -0.114 4.239 4.350 0.005 0.000 0.195 27 E C 1.761 178.392 176.600 0.051 0.000 0.995 27 E CA 0.628 57.048 56.400 0.034 0.000 0.836 27 E CB -0.050 29.666 29.700 0.028 0.000 0.763 27 E HN 0.316 nan 8.360 nan 0.000 0.491 28 K N 0.107 120.545 120.400 0.063 0.000 2.418 28 K HA 0.108 4.431 4.320 0.005 0.000 0.195 28 K C 1.590 178.281 176.600 0.151 0.000 1.035 28 K CA 0.533 56.895 56.287 0.126 0.000 1.003 28 K CB 0.467 33.048 32.500 0.136 0.000 0.793 28 K HN 0.374 nan 8.250 nan 0.000 0.494 29 I N -3.302 117.321 120.570 0.088 0.000 4.147 29 I HA 0.299 4.472 4.170 0.005 0.000 0.329 29 I C 0.627 176.765 176.117 0.034 0.000 1.424 29 I CA -0.645 60.693 61.300 0.064 0.000 1.127 29 I CB 0.355 38.385 38.000 0.050 0.000 1.128 29 I HN -0.228 nan 8.210 nan 0.000 0.417 30 G N 1.694 110.521 108.800 0.045 0.000 2.690 30 G HA2 0.053 4.016 3.960 0.005 0.000 0.239 30 G HA3 0.053 4.016 3.960 0.005 0.000 0.239 30 G C -0.373 174.556 174.900 0.048 0.000 1.233 30 G CA -0.110 45.016 45.100 0.043 0.000 0.847 30 G HN 0.476 nan 8.290 nan 0.000 0.588 31 E N 0.371 120.604 120.200 0.056 0.000 2.413 31 E HA 0.025 4.378 4.350 0.005 0.000 0.263 31 E C 0.779 177.424 176.600 0.075 0.000 1.015 31 E CA 0.297 56.743 56.400 0.076 0.000 0.916 31 E CB 0.221 29.967 29.700 0.076 0.000 0.947 31 E HN 0.508 nan 8.360 nan 0.000 0.440 32 N N 0.219 118.978 118.700 0.098 0.000 2.708 32 N HA -0.255 4.489 4.740 0.005 0.000 0.251 32 N C -1.099 174.458 175.510 0.078 0.000 1.123 32 N CA 1.159 54.267 53.050 0.097 0.000 0.739 32 N CB -1.557 36.977 38.487 0.078 0.000 1.113 32 N HN 0.406 nan 8.380 nan 0.000 0.561 33 A N -0.041 122.819 122.820 0.065 0.000 2.299 33 A HA 0.709 5.032 4.320 0.005 0.000 0.332 33 A C -1.236 176.357 177.584 0.015 0.000 1.131 33 A CA -1.203 50.863 52.037 0.049 0.000 0.844 33 A CB 1.267 20.304 19.000 0.062 0.000 1.251 33 A HN -0.116 nan 8.150 nan 0.000 0.486 34 P HA -0.032 nan 4.420 nan 0.000 0.220 34 P C 0.526 177.571 177.300 -0.425 0.000 1.152 34 P CA 1.262 64.209 63.100 -0.254 0.000 0.812 34 P CB 0.031 31.461 31.700 -0.451 0.000 0.792 35 F N -0.241 119.703 119.950 -0.011 0.000 2.732 35 F HA 0.178 4.707 4.527 0.003 0.000 0.303 35 F C 1.508 177.221 175.800 -0.145 0.000 1.110 35 F CA -0.192 57.770 58.000 -0.062 0.000 1.355 35 F CB -0.413 38.554 39.000 -0.054 0.000 1.081 35 F HN -0.094 nan 8.300 nan 0.000 0.565 36 Q N 2.272 122.026 119.800 -0.077 0.000 2.489 36 Q HA 0.209 4.552 4.340 0.005 0.000 0.231 36 Q C -1.152 174.573 176.000 -0.458 0.000 1.273 36 Q CA -0.028 55.621 55.803 -0.258 0.000 0.898 36 Q CB 0.215 28.844 28.738 -0.181 0.000 1.545 36 Q HN 0.060 nan 8.270 nan 0.000 0.538 37 V N 5.514 125.119 119.914 -0.516 0.000 2.370 37 V HA 0.329 4.452 4.120 0.005 0.000 0.283 37 V C -0.678 175.130 176.094 -0.476 0.000 1.023 37 V CA -0.575 61.425 62.300 -0.500 0.000 0.857 37 V CB 0.889 32.317 31.823 -0.658 0.000 0.985 37 V HN 0.564 nan 8.190 nan 0.000 0.443 38 F N 4.988 124.990 119.950 0.087 0.000 2.309 38 F HA 0.520 5.051 4.527 0.006 0.000 0.366 38 F C 0.369 176.300 175.800 0.219 0.000 1.104 38 F CA -0.608 57.477 58.000 0.141 0.000 1.179 38 F CB 1.022 40.127 39.000 0.174 0.000 1.437 38 F HN 0.406 nan 8.300 nan 0.000 0.528 39 M N 3.195 122.934 119.600 0.232 0.000 2.245 39 M HA 0.245 4.728 4.480 0.005 0.000 0.330 39 M C 0.914 177.379 176.300 0.276 0.000 1.098 39 M CA 0.749 56.185 55.300 0.226 0.000 1.172 39 M CB 0.595 33.264 32.600 0.115 0.000 1.467 39 M HN 0.461 nan 8.290 nan 0.000 0.454 40 R N 0.733 121.382 120.500 0.248 0.000 2.350 40 R HA 0.316 4.659 4.340 0.005 0.000 0.199 40 R C -0.454 175.942 176.300 0.161 0.000 0.876 40 R CA 0.768 56.990 56.100 0.202 0.000 1.062 40 R CB 0.193 30.610 30.300 0.195 0.000 1.263 40 R HN 0.822 nan 8.270 nan 0.000 0.641 41 S N 0.057 115.852 115.700 0.159 0.000 2.542 41 S HA 0.604 5.077 4.470 0.005 0.000 0.276 41 S C -0.855 173.834 174.600 0.148 0.000 1.148 41 S CA -0.873 57.422 58.200 0.158 0.000 0.886 41 S CB 1.795 65.046 63.200 0.086 0.000 1.109 41 S HN 0.060 nan 8.310 nan 0.000 0.458 42 I N 1.672 122.363 120.570 0.201 0.000 2.512 42 I HA 0.487 4.660 4.170 0.005 0.000 0.287 42 I C -0.676 175.453 176.117 0.020 0.000 1.069 42 I CA -0.353 60.959 61.300 0.020 0.000 1.056 42 I CB 2.093 40.017 38.000 -0.128 0.000 1.229 42 I HN 0.857 nan 8.210 nan 0.000 0.429 43 E N 6.225 126.379 120.200 -0.078 0.000 2.191 43 E HA 0.494 4.847 4.350 0.005 0.000 0.263 43 E C -1.708 174.850 176.600 -0.069 0.000 0.881 43 E CA -0.576 55.855 56.400 0.052 0.000 0.757 43 E CB 1.465 31.259 29.700 0.156 0.000 1.147 43 E HN 0.339 nan 8.360 nan 0.000 0.414 44 F N 2.739 122.772 119.950 0.138 0.000 2.411 44 F HA 0.217 4.747 4.527 0.004 0.000 0.350 44 F C 0.471 176.358 175.800 0.144 0.000 1.114 44 F CA -0.564 57.492 58.000 0.093 0.000 1.135 44 F CB 1.144 40.194 39.000 0.083 0.000 1.120 44 F HN 0.364 nan 8.300 nan 0.000 0.495 45 D N 3.407 123.977 120.400 0.283 0.000 2.477 45 D HA 0.127 4.770 4.640 0.005 0.000 0.239 45 D C 0.441 176.866 176.300 0.208 0.000 1.102 45 D CA -0.186 53.967 54.000 0.255 0.000 0.901 45 D CB 0.424 41.418 40.800 0.324 0.000 1.026 45 D HN 0.465 nan 8.370 nan 0.000 0.515 46 D N 2.275 122.790 120.400 0.191 0.000 2.144 46 D HA -0.154 4.489 4.640 0.005 0.000 0.200 46 D C 1.666 178.026 176.300 0.099 0.000 0.978 46 D CA 0.566 54.648 54.000 0.136 0.000 0.833 46 D CB 0.389 41.252 40.800 0.105 0.000 0.961 46 D HN 0.446 nan 8.370 nan 0.000 0.470 47 K N 0.595 121.053 120.400 0.097 0.000 2.034 47 K HA -0.183 4.140 4.320 0.005 0.000 0.214 47 K C 1.418 178.064 176.600 0.078 0.000 1.051 47 K CA 1.302 57.636 56.287 0.077 0.000 0.931 47 K CB 0.222 32.768 32.500 0.076 0.000 0.715 47 K HN -0.017 nan 8.250 nan 0.000 0.446 48 E N -0.241 120.020 120.200 0.102 0.000 2.474 48 E HA -0.030 4.323 4.350 0.005 0.000 0.195 48 E C 0.271 176.918 176.600 0.078 0.000 1.039 48 E CA 0.267 56.723 56.400 0.093 0.000 0.881 48 E CB 0.711 30.487 29.700 0.126 0.000 0.970 48 E HN 0.337 nan 8.360 nan 0.000 0.486 49 S N 0.357 116.109 115.700 0.087 0.000 3.749 49 S HA -0.198 4.275 4.470 0.005 0.000 0.348 49 S C -0.140 174.506 174.600 0.077 0.000 1.045 49 S CA 0.914 59.158 58.200 0.074 0.000 1.051 49 S CB -1.294 61.923 63.200 0.028 0.000 0.898 49 S HN 0.272 nan 8.310 nan 0.000 0.472 50 K N -0.242 120.205 120.400 0.078 0.000 2.444 50 K HA 0.839 5.162 4.320 0.005 0.000 0.252 50 K C -1.002 175.518 176.600 -0.134 0.000 0.993 50 K CA -0.552 55.696 56.287 -0.065 0.000 0.847 50 K CB 2.331 34.699 32.500 -0.219 0.000 1.340 50 K HN 0.199 nan 8.250 nan 0.000 0.446 51 V N 2.095 121.792 119.914 -0.362 0.000 2.841 51 V HA 0.522 4.645 4.120 0.005 0.000 0.310 51 V C -1.979 173.715 176.094 -0.665 0.000 1.090 51 V CA -0.550 61.432 62.300 -0.531 0.000 0.930 51 V CB 1.417 32.833 31.823 -0.678 0.000 1.014 51 V HN 0.622 nan 8.190 nan 0.000 0.425 52 Y N 6.248 126.451 120.300 -0.162 0.000 2.328 52 Y HA 0.703 5.257 4.550 0.006 0.000 0.337 52 Y C -0.335 175.494 175.900 -0.119 0.000 0.966 52 Y CA -1.090 56.953 58.100 -0.095 0.000 1.136 52 Y CB 1.670 40.091 38.460 -0.064 0.000 1.170 52 Y HN 0.305 nan 8.280 nan 0.000 0.470 53 L N 4.176 125.430 121.223 0.052 0.000 2.333 53 L HA 0.393 4.736 4.340 0.005 0.000 0.280 53 L C -0.294 176.603 176.870 0.045 0.000 1.004 53 L CA -0.817 54.049 54.840 0.043 0.000 0.820 53 L CB 1.563 43.667 42.059 0.075 0.000 1.247 53 L HN 0.734 nan 8.230 nan 0.000 0.416 54 N N 3.966 122.690 118.700 0.041 0.000 2.372 54 N HA 0.670 5.413 4.740 0.005 0.000 0.285 54 N C -1.512 174.005 175.510 0.012 0.000 1.008 54 N CA -0.186 52.813 53.050 -0.084 0.000 0.880 54 N CB 1.956 40.391 38.487 -0.087 0.000 1.239 54 N HN 0.415 nan 8.380 nan 0.000 0.484 55 F N 0.877 120.743 119.950 -0.141 0.000 2.713 55 F HA 0.625 5.154 4.527 0.003 0.000 0.311 55 F C -1.957 173.781 175.800 -0.104 0.000 1.141 55 F CA -1.199 56.760 58.000 -0.068 0.000 0.939 55 F CB 0.711 39.666 39.000 -0.075 0.000 1.325 55 F HN 0.080 nan 8.300 nan 0.000 0.453 56 F N 0.783 121.006 119.950 0.454 0.000 2.483 56 F HA 0.787 5.318 4.527 0.006 0.000 0.329 56 F C 0.541 176.732 175.800 0.652 0.000 1.064 56 F CA -0.714 57.554 58.000 0.448 0.000 0.986 56 F CB 1.957 41.123 39.000 0.277 0.000 1.218 56 F HN 0.753 nan 8.300 nan 0.000 0.484 57 S N 0.420 116.598 115.700 0.796 0.000 2.806 57 S HA 0.717 5.190 4.470 0.005 0.000 0.306 57 S C -1.424 173.485 174.600 0.515 0.000 1.167 57 S CA -0.780 57.786 58.200 0.611 0.000 0.847 57 S CB 1.572 65.048 63.200 0.460 0.000 1.216 57 S HN 0.576 nan 8.310 nan 0.000 0.532 58 K N 0.760 121.388 120.400 0.381 0.000 2.426 58 K HA 0.583 4.906 4.320 0.005 0.000 0.251 58 K C -1.504 175.214 176.600 0.197 0.000 0.941 58 K CA -0.599 55.853 56.287 0.276 0.000 0.808 58 K CB 2.079 34.735 32.500 0.259 0.000 1.265 58 K HN 0.547 nan 8.250 nan 0.000 0.432 59 E N 1.143 121.432 120.200 0.149 0.000 2.314 59 E HA 0.216 4.569 4.350 0.005 0.000 0.272 59 E C -1.084 175.562 176.600 0.076 0.000 0.884 59 E CA -0.811 55.654 56.400 0.107 0.000 0.753 59 E CB 1.335 31.096 29.700 0.103 0.000 1.213 59 E HN 0.478 nan 8.360 nan 0.000 0.432 60 N N 1.700 120.437 118.700 0.061 0.000 2.700 60 N HA -0.248 4.495 4.740 0.005 0.000 0.265 60 N C 0.615 176.151 175.510 0.043 0.000 0.975 60 N CA 1.470 54.547 53.050 0.045 0.000 0.800 60 N CB -0.943 37.565 38.487 0.035 0.000 0.908 60 N HN 0.977 nan 8.380 nan 0.000 0.551 61 G N -1.080 107.753 108.800 0.054 0.000 2.186 61 G HA2 -0.327 3.636 3.960 0.005 0.000 0.266 61 G HA3 -0.327 3.636 3.960 0.005 0.000 0.266 61 G C 0.292 175.213 174.900 0.034 0.000 0.982 61 G CA 0.837 45.965 45.100 0.046 0.000 0.670 61 G HN 0.594 nan 8.290 nan 0.000 0.533 62 I N -0.143 120.454 120.570 0.046 0.000 2.525 62 I HA 0.359 4.532 4.170 0.005 0.000 0.301 62 I C 0.481 176.641 176.117 0.072 0.000 0.992 62 I CA -1.076 60.244 61.300 0.034 0.000 1.162 62 I CB 1.934 39.951 38.000 0.028 0.000 1.332 62 I HN 0.013 nan 8.210 nan 0.000 0.458 63 c N 4.623 123.252 118.600 0.048 0.000 2.256 63 c HA 0.272 4.845 4.570 0.005 0.000 0.333 63 c C 0.222 174.456 174.090 0.239 0.000 1.183 63 c CA -0.518 55.876 56.329 0.107 0.000 1.692 63 c CB -1.264 41.184 42.510 -0.103 0.000 2.274 63 c HN 0.647 nan 8.230 nan 0.000 0.509 64 E N 1.863 122.257 120.200 0.323 0.000 2.179 64 E HA 0.338 4.691 4.350 0.005 0.000 0.275 64 E C -0.562 176.127 176.600 0.149 0.000 0.945 64 E CA -0.345 56.171 56.400 0.192 0.000 0.792 64 E CB 1.852 31.618 29.700 0.109 0.000 1.125 64 E HN 0.648 nan 8.360 nan 0.000 0.397 65 E N 2.620 122.706 120.200 -0.191 0.000 2.216 65 E HA 0.321 4.674 4.350 0.005 0.000 0.279 65 E C -1.356 174.804 176.600 -0.733 0.000 0.997 65 E CA -0.500 55.567 56.400 -0.555 0.000 0.817 65 E CB 0.711 30.031 29.700 -0.633 0.000 1.096 65 E HN 0.268 nan 8.360 nan 0.000 0.393 66 F N 1.291 120.806 119.950 -0.725 0.000 2.508 66 F HA 0.394 4.924 4.527 0.004 0.000 0.325 66 F C -0.030 175.363 175.800 -0.678 0.000 1.090 66 F CA -0.652 56.910 58.000 -0.730 0.000 0.945 66 F CB 2.344 40.663 39.000 -1.135 0.000 1.156 66 F HN 0.206 nan 8.300 nan 0.000 0.463 67 S N 3.825 119.383 115.700 -0.236 0.000 2.707 67 S HA 0.742 5.215 4.470 0.005 0.000 0.303 67 S C -0.846 173.733 174.600 -0.035 0.000 1.132 67 S CA -0.621 57.484 58.200 -0.159 0.000 1.046 67 S CB 0.760 63.889 63.200 -0.117 0.000 1.004 67 S HN 0.394 nan 8.310 nan 0.000 0.483 68 L N 3.123 124.351 121.223 0.009 0.000 2.301 68 L HA 0.712 5.055 4.340 0.005 0.000 0.264 68 L C -1.018 175.911 176.870 0.099 0.000 1.016 68 L CA -1.090 53.796 54.840 0.077 0.000 0.821 68 L CB 1.678 43.801 42.059 0.107 0.000 1.346 68 L HN 0.505 nan 8.230 nan 0.000 0.429 69 I N 0.700 121.319 120.570 0.082 0.000 2.439 69 I HA 0.511 4.684 4.170 0.005 0.000 0.285 69 I C 0.196 176.307 176.117 -0.011 0.000 1.021 69 I CA -0.202 61.095 61.300 -0.005 0.000 1.091 69 I CB 1.899 39.939 38.000 0.067 0.000 1.242 69 I HN 0.612 nan 8.210 nan 0.000 0.439 70 G N 3.024 111.789 108.800 -0.059 0.000 2.441 70 G HA2 0.726 4.689 3.960 0.005 0.000 0.334 70 G HA3 0.726 4.689 3.960 0.005 0.000 0.334 70 G C -0.603 174.312 174.900 0.025 0.000 1.161 70 G CA -0.485 44.641 45.100 0.042 0.000 0.935 70 G HN 0.495 nan 8.290 nan 0.000 0.488 71 T N -1.155 113.443 114.554 0.073 0.000 2.829 71 T HA 0.531 4.884 4.350 0.005 0.000 0.280 71 T C -0.233 174.485 174.700 0.030 0.000 0.999 71 T CA -0.958 61.173 62.100 0.051 0.000 0.983 71 T CB 1.818 70.694 68.868 0.013 0.000 0.968 71 T HN 0.469 nan 8.240 nan 0.000 0.446 72 K N 2.560 122.943 120.400 -0.028 0.000 2.401 72 K HA 0.300 4.623 4.320 0.005 0.000 0.278 72 K C -0.050 176.409 176.600 -0.236 0.000 1.018 72 K CA -0.434 55.651 56.287 -0.336 0.000 0.981 72 K CB 0.643 32.935 32.500 -0.346 0.000 0.933 72 K HN 0.565 nan 8.250 nan 0.000 0.477 73 Q N 0.673 120.294 119.800 -0.299 0.000 2.814 73 Q HA 0.102 4.445 4.340 0.005 0.000 0.283 73 Q C -1.054 174.837 176.000 -0.182 0.000 1.071 73 Q CA -0.722 54.970 55.803 -0.186 0.000 0.849 73 Q CB 1.217 29.864 28.738 -0.150 0.000 1.437 73 Q HN 0.543 nan 8.270 nan 0.000 0.492 74 E N 0.317 120.444 120.200 -0.123 0.000 2.905 74 E HA 0.046 4.399 4.350 0.005 0.000 0.240 74 E C 0.184 176.709 176.600 -0.125 0.000 0.990 74 E CA 1.129 57.467 56.400 -0.103 0.000 0.954 74 E CB -0.605 29.052 29.700 -0.073 0.000 0.908 74 E HN 0.671 nan 8.360 nan 0.000 0.532 75 G N 4.729 113.453 108.800 -0.125 0.000 2.848 75 G HA2 -0.277 3.686 3.960 0.005 0.000 0.246 75 G HA3 -0.277 3.686 3.960 0.005 0.000 0.246 75 G C -0.219 174.576 174.900 -0.175 0.000 1.374 75 G CA 0.114 45.142 45.100 -0.121 0.000 0.982 75 G HN 0.723 nan 8.290 nan 0.000 0.563 76 N N 0.836 119.426 118.700 -0.183 0.000 2.628 76 N HA 0.347 5.090 4.740 0.005 0.000 0.299 76 N C -0.543 174.795 175.510 -0.287 0.000 1.834 76 N CA 0.225 53.118 53.050 -0.261 0.000 0.871 76 N CB 0.926 39.329 38.487 -0.139 0.000 1.377 76 N HN 0.562 nan 8.380 nan 0.000 0.493 77 T N 0.860 115.212 114.554 -0.337 0.000 2.875 77 T HA 0.424 4.777 4.350 0.005 0.000 0.284 77 T C -0.743 173.640 174.700 -0.528 0.000 0.995 77 T CA 0.080 61.996 62.100 -0.306 0.000 1.060 77 T CB 0.904 69.668 68.868 -0.173 0.000 0.967 77 T HN 0.106 nan 8.240 nan 0.000 0.476 78 Y N 0.950 120.925 120.300 -0.540 0.000 2.429 78 Y HA 0.439 4.992 4.550 0.004 0.000 0.342 78 Y C 0.202 175.881 175.900 -0.368 0.000 1.004 78 Y CA -1.144 56.609 58.100 -0.578 0.000 1.075 78 Y CB 1.603 39.423 38.460 -1.067 0.000 1.214 78 Y HN 0.614 nan 8.280 nan 0.000 0.455 79 D N 1.465 121.855 120.400 -0.017 0.000 2.217 79 D HA 0.580 5.223 4.640 0.005 0.000 0.243 79 D C -1.706 174.675 176.300 0.134 0.000 1.054 79 D CA -0.383 53.650 54.000 0.056 0.000 0.838 79 D CB 1.460 42.277 40.800 0.028 0.000 1.162 79 D HN 0.354 nan 8.370 nan 0.000 0.472 80 V N 4.167 124.204 119.914 0.204 0.000 2.891 80 V HA 0.373 4.496 4.120 0.005 0.000 0.304 80 V C -1.494 174.734 176.094 0.223 0.000 1.171 80 V CA -0.892 61.542 62.300 0.222 0.000 0.943 80 V CB 2.118 34.121 31.823 0.301 0.000 1.037 80 V HN 0.635 nan 8.190 nan 0.000 0.427 81 N N 4.642 123.457 118.700 0.191 0.000 2.472 81 N HA 0.522 5.265 4.740 0.005 0.000 0.277 81 N C -1.355 174.323 175.510 0.280 0.000 1.081 81 N CA 0.050 53.215 53.050 0.192 0.000 0.973 81 N CB 1.296 39.866 38.487 0.138 0.000 1.105 81 N HN 0.766 nan 8.380 nan 0.000 0.470 82 Y N 0.492 120.853 120.300 0.102 0.000 2.243 82 Y HA 0.321 4.874 4.550 0.005 0.000 0.315 82 Y C -0.440 175.488 175.900 0.046 0.000 1.286 82 Y CA -0.715 57.409 58.100 0.040 0.000 1.230 82 Y CB 0.228 38.693 38.460 0.008 0.000 1.295 82 Y HN 0.730 nan 8.280 nan 0.000 0.401 83 A N 3.352 125.816 122.820 -0.595 0.000 2.596 83 A HA 0.190 4.513 4.320 0.005 0.000 0.300 83 A C 1.384 178.953 177.584 -0.024 0.000 1.495 83 A CA 2.257 54.070 52.037 -0.372 0.000 0.769 83 A CB -2.019 16.637 19.000 -0.575 0.000 1.047 83 A HN 2.717 nan 8.150 nan 0.000 0.436 84 G N -1.444 107.366 108.800 0.016 0.000 2.318 84 G HA2 0.325 4.288 3.960 0.005 0.000 0.367 84 G HA3 0.325 4.288 3.960 0.005 0.000 0.367 84 G C -0.744 174.216 174.900 0.101 0.000 1.260 84 G CA 0.140 45.279 45.100 0.066 0.000 1.055 84 G HN 1.749 nan 8.290 nan 0.000 0.484 85 N N 0.223 118.980 118.700 0.094 0.000 2.430 85 N HA 0.630 5.373 4.740 0.005 0.000 0.292 85 N C -0.583 175.002 175.510 0.124 0.000 1.051 85 N CA -0.541 52.572 53.050 0.106 0.000 0.917 85 N CB 0.850 39.380 38.487 0.071 0.000 1.164 85 N HN 0.663 nan 8.380 nan 0.000 0.484 86 N N 1.467 120.268 118.700 0.167 0.000 2.269 86 N HA 0.419 5.162 4.740 0.005 0.000 0.304 86 N C -1.387 174.240 175.510 0.196 0.000 1.072 86 N CA -0.738 52.429 53.050 0.195 0.000 0.802 86 N CB 1.903 40.562 38.487 0.287 0.000 1.348 86 N HN 0.351 nan 8.380 nan 0.000 0.484 87 K N 1.798 122.298 120.400 0.167 0.000 2.559 87 K HA 0.389 4.712 4.320 0.005 0.000 0.249 87 K C -1.466 175.248 176.600 0.190 0.000 0.958 87 K CA -0.608 55.752 56.287 0.121 0.000 0.901 87 K CB 0.882 33.412 32.500 0.050 0.000 1.124 87 K HN 0.544 nan 8.250 nan 0.000 0.437 88 F N 0.097 120.108 119.950 0.102 0.000 2.579 88 F HA 0.820 5.349 4.527 0.005 0.000 0.324 88 F C -0.912 174.984 175.800 0.160 0.000 1.058 88 F CA -1.255 56.807 58.000 0.104 0.000 0.944 88 F CB 1.024 40.077 39.000 0.088 0.000 1.245 88 F HN 0.027 nan 8.300 nan 0.000 0.477 89 V N 1.961 122.068 119.914 0.321 0.000 2.823 89 V HA 0.424 4.547 4.120 0.005 0.000 0.312 89 V C -0.646 175.628 176.094 0.300 0.000 1.072 89 V CA -1.072 61.357 62.300 0.215 0.000 0.937 89 V CB 1.799 33.686 31.823 0.107 0.000 1.013 89 V HN 0.773 nan 8.190 nan 0.000 0.430 90 V N 3.140 123.201 119.914 0.247 0.000 2.313 90 V HA 0.109 4.232 4.120 0.005 0.000 0.252 90 V C 1.330 177.483 176.094 0.098 0.000 1.112 90 V CA 0.325 62.725 62.300 0.167 0.000 0.984 90 V CB 0.232 32.105 31.823 0.082 0.000 1.157 90 V HN 1.044 nan 8.190 nan 0.000 0.493 91 S N 3.147 118.918 115.700 0.118 0.000 2.382 91 S HA -0.079 4.394 4.470 0.005 0.000 0.228 91 S C 0.266 174.965 174.600 0.167 0.000 1.027 91 S CA 1.349 59.616 58.200 0.112 0.000 0.991 91 S CB -0.097 63.164 63.200 0.101 0.000 0.823 91 S HN 0.754 nan 8.310 nan 0.000 0.469 92 Y N -0.183 120.120 120.300 0.005 0.000 2.513 92 Y HA 0.588 5.141 4.550 0.005 0.000 0.340 92 Y C -1.469 174.415 175.900 -0.026 0.000 1.055 92 Y CA -1.265 56.833 58.100 -0.003 0.000 1.020 92 Y CB 1.047 39.515 38.460 0.014 0.000 1.301 92 Y HN -0.026 nan 8.280 nan 0.000 0.453 93 A N 3.592 125.987 122.820 -0.708 0.000 2.459 93 A HA 0.776 5.099 4.320 0.005 0.000 0.296 93 A C -1.185 175.999 177.584 -0.666 0.000 1.039 93 A CA 0.050 51.746 52.037 -0.568 0.000 0.698 93 A CB 1.138 19.950 19.000 -0.313 0.000 1.261 93 A HN 1.238 nan 8.150 nan 0.000 0.405 94 S N 0.876 116.339 115.700 -0.395 0.000 2.900 94 S HA 0.538 5.011 4.470 0.005 0.000 0.320 94 S C 0.458 175.120 174.600 0.103 0.000 1.130 94 S CA -0.198 57.915 58.200 -0.145 0.000 0.863 94 S CB 0.654 63.816 63.200 -0.063 0.000 1.295 94 S HN 0.589 nan 8.310 nan 0.000 0.596 95 E N 0.661 120.927 120.200 0.110 0.000 2.150 95 E HA -0.079 4.274 4.350 0.005 0.000 0.193 95 E C 1.557 178.270 176.600 0.190 0.000 0.985 95 E CA 1.724 58.209 56.400 0.143 0.000 0.814 95 E CB -0.309 29.437 29.700 0.076 0.000 0.752 95 E HN 0.844 nan 8.360 nan 0.000 0.466 96 T N -2.463 112.214 114.554 0.206 0.000 3.044 96 T HA 0.482 4.836 4.350 0.005 0.000 0.250 96 T C 0.346 175.266 174.700 0.367 0.000 1.081 96 T CA 0.128 62.362 62.100 0.224 0.000 1.040 96 T CB 0.702 69.669 68.868 0.164 0.000 0.962 96 T HN 0.121 nan 8.240 nan 0.000 0.506 97 A N 0.351 123.412 122.820 0.402 0.000 2.612 97 A HA 0.728 5.051 4.320 0.005 0.000 0.293 97 A C -2.210 175.379 177.584 0.008 0.000 1.075 97 A CA -0.828 51.407 52.037 0.330 0.000 0.680 97 A CB 1.255 20.443 19.000 0.312 0.000 1.279 97 A HN 0.211 nan 8.150 nan 0.000 0.411 98 L N 1.158 122.263 121.223 -0.196 0.000 2.381 98 L HA 0.679 5.023 4.340 0.005 0.000 0.274 98 L C -0.992 175.844 176.870 -0.056 0.000 0.988 98 L CA -0.081 54.555 54.840 -0.340 0.000 0.824 98 L CB 1.507 43.049 42.059 -0.862 0.000 1.263 98 L HN 0.610 nan 8.230 nan 0.000 0.410 99 I N 5.121 125.737 120.570 0.077 0.000 2.418 99 I HA 0.450 4.623 4.170 0.005 0.000 0.287 99 I C -0.574 175.614 176.117 0.117 0.000 1.008 99 I CA -0.368 61.028 61.300 0.160 0.000 1.104 99 I CB 1.640 39.798 38.000 0.263 0.000 1.264 99 I HN 0.397 nan 8.210 nan 0.000 0.438 100 I N 4.918 125.544 120.570 0.093 0.000 2.377 100 I HA 0.298 4.471 4.170 0.005 0.000 0.293 100 I C -0.072 176.107 176.117 0.104 0.000 0.987 100 I CA -0.180 61.177 61.300 0.095 0.000 1.185 100 I CB 1.771 39.759 38.000 -0.019 0.000 1.341 100 I HN 0.483 nan 8.210 nan 0.000 0.455 101 S N 5.074 120.850 115.700 0.128 0.000 2.437 101 S HA 0.403 4.876 4.470 0.005 0.000 0.305 101 S C -0.519 174.157 174.600 0.127 0.000 1.109 101 S CA -0.624 57.630 58.200 0.090 0.000 1.099 101 S CB 1.021 64.258 63.200 0.062 0.000 1.004 101 S HN 0.605 nan 8.310 nan 0.000 0.475 102 N N 2.350 121.091 118.700 0.069 0.000 2.238 102 N HA 0.483 5.226 4.740 0.005 0.000 0.302 102 N C -1.419 174.098 175.510 0.011 0.000 1.072 102 N CA -0.565 52.539 53.050 0.090 0.000 0.792 102 N CB 0.851 39.352 38.487 0.023 0.000 1.425 102 N HN 0.473 nan 8.380 nan 0.000 0.478 103 I N 2.519 123.108 120.570 0.032 0.000 2.355 103 I HA 0.268 4.441 4.170 0.005 0.000 0.288 103 I C -0.181 175.923 176.117 -0.022 0.000 0.999 103 I CA -0.719 60.571 61.300 -0.016 0.000 1.163 103 I CB 1.198 39.199 38.000 0.002 0.000 1.316 103 I HN 0.554 nan 8.210 nan 0.000 0.454 104 N N 6.129 124.771 118.700 -0.096 0.000 2.430 104 N HA 0.418 5.161 4.740 0.005 0.000 0.292 104 N C -1.413 174.071 175.510 -0.042 0.000 1.051 104 N CA -0.315 52.687 53.050 -0.080 0.000 0.917 104 N CB 2.240 40.570 38.487 -0.262 0.000 1.164 104 N HN 0.240 nan 8.380 nan 0.000 0.484 105 V N 3.490 123.407 119.914 0.005 0.000 2.409 105 V HA 0.158 4.281 4.120 0.005 0.000 0.291 105 V C -0.021 176.087 176.094 0.022 0.000 1.020 105 V CA -0.887 61.416 62.300 0.006 0.000 0.848 105 V CB 1.318 33.148 31.823 0.012 0.000 0.990 105 V HN 0.780 nan 8.190 nan 0.000 0.430 106 D N 2.895 123.304 120.400 0.016 0.000 2.447 106 D HA 0.144 4.787 4.640 0.005 0.000 0.265 106 D C 1.045 177.357 176.300 0.021 0.000 1.250 106 D CA -0.530 53.487 54.000 0.027 0.000 1.046 106 D CB 0.723 41.540 40.800 0.028 0.000 1.095 106 D HN 0.473 nan 8.370 nan 0.000 0.555 107 E N -0.422 119.789 120.200 0.019 0.000 2.113 107 E HA -0.287 4.066 4.350 0.005 0.000 0.210 107 E C 1.424 178.031 176.600 0.012 0.000 1.040 107 E CA 1.966 58.375 56.400 0.015 0.000 0.847 107 E CB -0.121 29.587 29.700 0.012 0.000 0.755 107 E HN 0.504 nan 8.360 nan 0.000 0.459 108 E N -1.114 119.092 120.200 0.011 0.000 2.511 108 E HA 0.032 4.385 4.350 0.005 0.000 0.196 108 E C 1.073 177.677 176.600 0.006 0.000 1.066 108 E CA 0.638 57.043 56.400 0.008 0.000 0.871 108 E CB 0.198 29.903 29.700 0.007 0.000 0.863 108 E HN 0.459 nan 8.360 nan 0.000 0.520 109 G N 1.013 109.817 108.800 0.007 0.000 2.162 109 G HA2 -0.278 3.685 3.960 0.005 0.000 0.260 109 G HA3 -0.278 3.685 3.960 0.005 0.000 0.260 109 G C -0.477 174.423 174.900 -0.001 0.000 0.976 109 G CA 0.109 45.212 45.100 0.004 0.000 0.655 109 G HN 0.238 nan 8.290 nan 0.000 0.533 110 D N 0.583 120.982 120.400 -0.002 0.000 2.493 110 D HA 0.267 4.911 4.640 0.005 0.000 0.240 110 D C 0.732 177.022 176.300 -0.018 0.000 1.142 110 D CA 0.619 54.614 54.000 -0.009 0.000 0.872 110 D CB 0.904 41.699 40.800 -0.008 0.000 1.173 110 D HN 0.510 nan 8.370 nan 0.000 0.467 111 K N 1.016 121.402 120.400 -0.023 0.000 2.205 111 K HA 0.344 4.667 4.320 0.005 0.000 0.279 111 K C -0.851 175.716 176.600 -0.054 0.000 1.027 111 K CA -0.305 55.960 56.287 -0.036 0.000 0.932 111 K CB 0.726 33.209 32.500 -0.028 0.000 1.032 111 K HN 0.222 nan 8.250 nan 0.000 0.466 112 T N 4.717 119.221 114.554 -0.085 0.000 2.928 112 T HA 0.395 4.748 4.350 0.005 0.000 0.296 112 T C -0.505 174.115 174.700 -0.132 0.000 1.000 112 T CA -0.632 61.397 62.100 -0.118 0.000 0.989 112 T CB 0.570 69.332 68.868 -0.177 0.000 1.005 112 T HN 0.441 nan 8.240 nan 0.000 0.442 113 I N 3.770 124.279 120.570 -0.102 0.000 2.396 113 I HA 0.597 4.770 4.170 0.005 0.000 0.292 113 I C -0.006 176.049 176.117 -0.103 0.000 0.999 113 I CA -0.450 60.797 61.300 -0.089 0.000 1.310 113 I CB 0.989 38.952 38.000 -0.060 0.000 1.404 113 I HN 0.449 nan 8.210 nan 0.000 0.496 114 M N 4.274 123.815 119.600 -0.098 0.000 2.618 114 M HA 0.613 5.096 4.480 0.005 0.000 0.281 114 M C -0.801 175.488 176.300 -0.018 0.000 1.267 114 M CA -0.565 54.688 55.300 -0.078 0.000 0.845 114 M CB 2.722 35.239 32.600 -0.138 0.000 1.732 114 M HN 0.618 nan 8.290 nan 0.000 0.461 115 T N -1.543 113.038 114.554 0.045 0.000 2.903 115 T HA 0.914 5.267 4.350 0.005 0.000 0.299 115 T C -0.503 174.362 174.700 0.275 0.000 1.093 115 T CA -0.888 61.291 62.100 0.131 0.000 1.002 115 T CB 1.995 70.901 68.868 0.064 0.000 1.127 115 T HN 0.920 nan 8.240 nan 0.000 0.488 116 G N 0.890 109.840 108.800 0.250 0.000 2.591 116 G HA2 0.598 4.561 3.960 0.005 0.000 0.306 116 G HA3 0.598 4.561 3.960 0.005 0.000 0.306 116 G C -1.738 173.227 174.900 0.107 0.000 1.334 116 G CA -0.834 44.349 45.100 0.138 0.000 0.981 116 G HN 0.829 nan 8.290 nan 0.000 0.491 117 L N 2.341 123.450 121.223 -0.189 0.000 2.287 117 L HA 0.721 5.064 4.340 0.005 0.000 0.287 117 L C -0.639 176.194 176.870 -0.062 0.000 1.022 117 L CA -0.708 54.043 54.840 -0.148 0.000 0.814 117 L CB 0.961 42.746 42.059 -0.457 0.000 1.217 117 L HN 0.393 nan 8.230 nan 0.000 0.420 118 L N 4.818 126.048 121.223 0.011 0.000 2.334 118 L HA 0.956 5.299 4.340 0.005 0.000 0.273 118 L C 0.461 177.516 176.870 0.308 0.000 1.013 118 L CA -0.583 54.329 54.840 0.119 0.000 0.816 118 L CB 1.676 43.768 42.059 0.056 0.000 1.278 118 L HN 0.751 nan 8.230 nan 0.000 0.431 119 G N 0.348 109.390 108.800 0.404 0.000 2.921 119 G HA2 0.409 4.372 3.960 0.005 0.000 0.291 119 G HA3 0.409 4.372 3.960 0.005 0.000 0.291 119 G C -0.236 174.815 174.900 0.252 0.000 1.370 119 G CA -0.349 44.997 45.100 0.411 0.000 0.847 119 G HN 0.379 nan 8.290 nan 0.000 0.532 120 K N -0.535 119.896 120.400 0.052 0.000 2.367 120 K HA 0.331 4.654 4.320 0.005 0.000 0.194 120 K C 1.037 177.608 176.600 -0.049 0.000 1.027 120 K CA 0.772 56.983 56.287 -0.127 0.000 1.075 120 K CB 1.023 33.397 32.500 -0.209 0.000 0.845 120 K HN 0.756 nan 8.250 nan 0.000 0.529 121 G N -0.759 108.048 108.800 0.012 0.000 2.649 121 G HA2 -0.073 3.890 3.960 0.005 0.000 0.078 121 G HA3 -0.073 3.890 3.960 0.005 0.000 0.078 121 G C 0.550 175.467 174.900 0.029 0.000 1.110 121 G CA -0.008 45.099 45.100 0.012 0.000 1.269 121 G HN -0.079 nan 8.290 nan 0.000 0.581 122 T N 1.636 116.202 114.554 0.021 0.000 2.983 122 T HA 0.213 4.566 4.350 0.005 0.000 0.250 122 T C 0.228 174.948 174.700 0.034 0.000 1.037 122 T CA 0.845 62.957 62.100 0.021 0.000 1.142 122 T CB -0.184 68.690 68.868 0.011 0.000 0.876 122 T HN 0.368 nan 8.240 nan 0.000 0.455 123 D N 1.187 121.610 120.400 0.038 0.000 2.341 123 D HA 0.345 4.988 4.640 0.005 0.000 0.245 123 D C -0.466 175.876 176.300 0.071 0.000 1.106 123 D CA 0.046 54.076 54.000 0.049 0.000 0.905 123 D CB 1.374 42.198 40.800 0.041 0.000 1.202 123 D HN 0.245 nan 8.370 nan 0.000 0.426 124 I N 1.366 121.986 120.570 0.084 0.000 2.439 124 I HA 0.076 4.249 4.170 0.005 0.000 0.283 124 I C 0.354 176.524 176.117 0.088 0.000 1.023 124 I CA -0.599 60.764 61.300 0.106 0.000 1.100 124 I CB 1.628 39.718 38.000 0.151 0.000 1.238 124 I HN 0.028 nan 8.210 nan 0.000 0.445 125 E N 5.085 125.337 120.200 0.086 0.000 2.360 125 E HA 0.002 4.355 4.350 0.005 0.000 0.269 125 E C 0.059 176.695 176.600 0.059 0.000 1.022 125 E CA -0.271 56.172 56.400 0.071 0.000 0.887 125 E CB 1.110 30.858 29.700 0.079 0.000 0.990 125 E HN 0.493 nan 8.360 nan 0.000 0.426 126 D N 2.624 123.050 120.400 0.043 0.000 2.158 126 D HA -0.200 4.443 4.640 0.005 0.000 0.197 126 D C 1.530 177.840 176.300 0.017 0.000 0.995 126 D CA 1.524 55.540 54.000 0.026 0.000 0.846 126 D CB 0.167 40.979 40.800 0.020 0.000 0.941 126 D HN 0.521 nan 8.370 nan 0.000 0.456 127 Q N 0.117 119.931 119.800 0.023 0.000 2.245 127 Q HA -0.073 4.270 4.340 0.005 0.000 0.201 127 Q C 1.280 177.280 176.000 -0.000 0.000 0.955 127 Q CA 0.640 56.447 55.803 0.006 0.000 0.870 127 Q CB 0.143 28.890 28.738 0.014 0.000 0.945 127 Q HN 0.238 nan 8.270 nan 0.000 0.461 128 D N 1.074 121.500 120.400 0.043 0.000 2.149 128 D HA -0.098 4.545 4.640 0.005 0.000 0.201 128 D C 1.850 178.191 176.300 0.068 0.000 0.972 128 D CA 0.571 54.614 54.000 0.072 0.000 0.835 128 D CB 0.023 40.907 40.800 0.140 0.000 0.966 128 D HN 0.103 nan 8.370 nan 0.000 0.476 129 L N 1.200 122.449 121.223 0.043 0.000 2.056 129 L HA -0.137 4.206 4.340 0.005 0.000 0.207 129 L C 2.120 179.011 176.870 0.034 0.000 1.078 129 L CA 1.735 56.584 54.840 0.015 0.000 0.749 129 L CB -0.435 41.581 42.059 -0.073 0.000 0.901 129 L HN -0.172 nan 8.230 nan 0.000 0.433 130 E N -0.057 120.137 120.200 -0.009 0.000 2.051 130 E HA -0.289 4.064 4.350 0.005 0.000 0.192 130 E C 2.202 178.764 176.600 -0.063 0.000 0.991 130 E CA 1.526 57.904 56.400 -0.037 0.000 0.799 130 E CB -0.215 29.460 29.700 -0.041 0.000 0.748 130 E HN 0.280 nan 8.360 nan 0.000 0.449 131 K N -0.161 120.189 120.400 -0.083 0.000 2.044 131 K HA -0.176 4.147 4.320 0.005 0.000 0.210 131 K C 1.961 178.507 176.600 -0.089 0.000 1.049 131 K CA 1.695 57.890 56.287 -0.153 0.000 0.927 131 K CB -0.968 31.350 32.500 -0.303 0.000 0.713 131 K HN 0.302 nan 8.250 nan 0.000 0.443 132 F N 1.174 121.052 119.950 -0.120 0.000 2.126 132 F HA -0.167 4.363 4.527 0.004 0.000 0.299 132 F C 1.647 177.394 175.800 -0.090 0.000 1.096 132 F CA 1.797 59.748 58.000 -0.083 0.000 1.255 132 F CB -0.201 38.754 39.000 -0.075 0.000 0.997 132 F HN -0.029 nan 8.300 nan 0.000 0.479 133 K N 0.257 120.461 120.400 -0.326 0.000 2.057 133 K HA -0.187 4.136 4.320 0.005 0.000 0.207 133 K C 1.993 178.415 176.600 -0.296 0.000 1.049 133 K CA 2.009 58.084 56.287 -0.353 0.000 0.931 133 K CB -0.270 32.142 32.500 -0.147 0.000 0.714 133 K HN 0.429 nan 8.250 nan 0.000 0.440 134 E N 0.209 120.283 120.200 -0.210 0.000 2.077 134 E HA -0.158 4.195 4.350 0.005 0.000 0.193 134 E C 1.972 178.460 176.600 -0.186 0.000 0.989 134 E CA 1.252 57.549 56.400 -0.172 0.000 0.800 134 E CB -0.004 29.616 29.700 -0.133 0.000 0.746 134 E HN 0.040 nan 8.360 nan 0.000 0.452 135 V N 1.294 121.081 119.914 -0.213 0.000 2.515 135 V HA -0.215 3.908 4.120 0.005 0.000 0.250 135 V C 2.254 178.211 176.094 -0.228 0.000 1.058 135 V CA 1.931 64.126 62.300 -0.174 0.000 1.064 135 V CB -0.658 31.094 31.823 -0.118 0.000 0.675 135 V HN 0.321 nan 8.190 nan 0.000 0.461 136 T N -0.338 113.976 114.554 -0.400 0.000 2.684 136 T HA -0.256 4.097 4.350 0.005 0.000 0.267 136 T C 2.085 176.654 174.700 -0.219 0.000 1.036 136 T CA 1.923 63.799 62.100 -0.374 0.000 1.148 136 T CB -0.245 68.262 68.868 -0.602 0.000 0.863 136 T HN 0.367 nan 8.240 nan 0.000 0.436 137 R N 0.685 121.065 120.500 -0.200 0.000 2.081 137 R HA -0.130 4.213 4.340 0.005 0.000 0.235 137 R C 2.459 178.698 176.300 -0.102 0.000 1.131 137 R CA 1.683 57.705 56.100 -0.131 0.000 0.960 137 R CB -0.167 30.063 30.300 -0.117 0.000 0.856 137 R HN 0.306 nan 8.270 nan 0.000 0.436 138 E N 0.429 120.566 120.200 -0.104 0.000 2.204 138 E HA -0.173 4.180 4.350 0.005 0.000 0.195 138 E C 0.922 177.482 176.600 -0.068 0.000 0.990 138 E CA 1.683 58.037 56.400 -0.076 0.000 0.821 138 E CB -0.134 29.524 29.700 -0.071 0.000 0.750 138 E HN 0.392 nan 8.360 nan 0.000 0.477 139 N N -0.963 117.688 118.700 -0.081 0.000 2.521 139 N HA 0.090 4.833 4.740 0.005 0.000 0.188 139 N C 0.581 176.054 175.510 -0.061 0.000 1.146 139 N CA 0.629 53.640 53.050 -0.066 0.000 0.893 139 N CB 0.446 38.890 38.487 -0.073 0.000 0.975 139 N HN 0.319 nan 8.380 nan 0.000 0.451 140 G N 0.398 109.159 108.800 -0.064 0.000 2.136 140 G HA2 -0.270 3.693 3.960 0.005 0.000 0.242 140 G HA3 -0.270 3.693 3.960 0.005 0.000 0.242 140 G C -0.020 174.846 174.900 -0.056 0.000 0.989 140 G CA -0.228 44.839 45.100 -0.054 0.000 0.682 140 G HN 0.253 nan 8.290 nan 0.000 0.522 141 I N 1.606 122.134 120.570 -0.070 0.000 2.353 141 I HA 0.320 4.493 4.170 0.005 0.000 0.293 141 I C -1.836 174.243 176.117 -0.064 0.000 0.992 141 I CA -2.461 58.800 61.300 -0.064 0.000 1.268 141 I CB 1.512 39.467 38.000 -0.075 0.000 1.387 141 I HN -0.144 nan 8.210 nan 0.000 0.478 142 P HA 0.044 nan 4.420 nan 0.000 0.269 142 P C 0.331 177.610 177.300 -0.034 0.000 1.209 142 P CA -0.194 62.885 63.100 -0.035 0.000 0.776 142 P CB 0.585 32.273 31.700 -0.020 0.000 0.876 143 E N 1.717 121.896 120.200 -0.035 0.000 2.265 143 E HA -0.177 4.176 4.350 0.005 0.000 0.196 143 E C 0.906 177.510 176.600 0.007 0.000 0.996 143 E CA 1.262 57.647 56.400 -0.025 0.000 0.832 143 E CB -0.077 29.604 29.700 -0.032 0.000 0.756 143 E HN 0.553 nan 8.360 nan 0.000 0.491 144 E N 0.520 120.726 120.200 0.009 0.000 2.478 144 E HA -0.017 4.336 4.350 0.005 0.000 0.198 144 E C 0.852 177.472 176.600 0.033 0.000 1.046 144 E CA 0.230 56.645 56.400 0.024 0.000 0.870 144 E CB -0.209 29.500 29.700 0.016 0.000 0.818 144 E HN 0.259 nan 8.360 nan 0.000 0.527 145 N N 0.291 119.007 118.700 0.027 0.000 2.313 145 N HA 0.130 4.873 4.740 0.005 0.000 0.207 145 N C -0.399 175.153 175.510 0.069 0.000 1.141 145 N CA -0.093 52.979 53.050 0.035 0.000 0.830 145 N CB 0.451 38.945 38.487 0.012 0.000 1.008 145 N HN 0.122 nan 8.380 nan 0.000 0.481 146 I N 1.326 121.958 120.570 0.103 0.000 2.396 146 I HA 0.227 4.401 4.170 0.005 0.000 0.292 146 I C -0.127 176.102 176.117 0.188 0.000 0.999 146 I CA -0.612 60.805 61.300 0.195 0.000 1.310 146 I CB 1.609 39.758 38.000 0.247 0.000 1.404 146 I HN -0.285 nan 8.210 nan 0.000 0.496 147 V N 5.015 125.048 119.914 0.198 0.000 2.735 147 V HA 0.275 4.398 4.120 0.005 0.000 0.310 147 V C -0.067 176.080 176.094 0.088 0.000 1.061 147 V CA -0.893 61.479 62.300 0.121 0.000 0.913 147 V CB 2.054 33.910 31.823 0.054 0.000 1.005 147 V HN 0.700 nan 8.190 nan 0.000 0.428 148 N N 4.072 122.760 118.700 -0.020 0.000 2.411 148 N HA 0.179 4.922 4.740 0.005 0.000 0.259 148 N C 0.415 175.760 175.510 -0.274 0.000 1.103 148 N CA -0.167 52.655 53.050 -0.379 0.000 0.954 148 N CB 1.091 39.416 38.487 -0.271 0.000 1.085 148 N HN 0.520 nan 8.380 nan 0.000 0.485 149 I N 4.045 124.409 120.570 -0.343 0.000 2.628 149 I HA -0.107 4.067 4.170 0.005 0.000 0.255 149 I C 1.788 177.891 176.117 -0.023 0.000 1.119 149 I CA 0.450 61.655 61.300 -0.158 0.000 1.448 149 I CB -0.716 37.160 38.000 -0.207 0.000 1.133 149 I HN 0.523 nan 8.210 nan 0.000 0.438 150 I N 1.607 122.110 120.570 -0.110 0.000 2.335 150 I HA -0.266 3.907 4.170 0.005 0.000 0.251 150 I C 2.370 178.489 176.117 0.003 0.000 1.129 150 I CA 1.439 62.736 61.300 -0.005 0.000 1.402 150 I CB -1.403 36.572 38.000 -0.041 0.000 1.069 150 I HN 0.368 nan 8.210 nan 0.000 0.424 151 E N 2.367 122.538 120.200 -0.048 0.000 2.085 151 E HA -0.257 4.096 4.350 0.005 0.000 0.194 151 E C 1.926 178.537 176.600 0.018 0.000 0.994 151 E CA 1.386 57.772 56.400 -0.024 0.000 0.801 151 E CB -0.505 29.174 29.700 -0.036 0.000 0.743 151 E HN 0.567 nan 8.360 nan 0.000 0.453 152 R N 0.699 121.251 120.500 0.087 0.000 2.335 152 R HA 0.076 4.419 4.340 0.005 0.000 0.223 152 R C 0.083 176.444 176.300 0.102 0.000 0.940 152 R CA 0.252 56.439 56.100 0.146 0.000 1.086 152 R CB 0.032 30.482 30.300 0.251 0.000 1.073 152 R HN 0.097 nan 8.270 nan 0.000 0.504 153 D N 2.189 122.585 120.400 -0.006 0.000 2.619 153 D HA -0.011 4.632 4.640 0.005 0.000 0.224 153 D C -0.627 175.452 176.300 -0.368 0.000 1.133 153 D CA -0.218 53.563 54.000 -0.365 0.000 1.017 153 D CB 0.089 40.858 40.800 -0.053 0.000 1.077 153 D HN 0.253 nan 8.370 nan 0.000 0.503 154 D N -0.064 120.079 120.400 -0.429 0.000 2.895 154 D HA 0.127 4.770 4.640 0.005 0.000 0.258 154 D C -0.006 176.053 176.300 -0.402 0.000 1.311 154 D CA -0.562 53.248 54.000 -0.317 0.000 0.843 154 D CB -0.440 40.239 40.800 -0.202 0.000 1.055 154 D HN 0.005 nan 8.370 nan 0.000 0.486 155 c N 0.861 119.111 118.600 -0.584 0.000 2.362 155 c HA 0.529 5.102 4.570 0.005 0.000 0.363 155 c C -1.809 171.901 174.090 -0.634 0.000 1.220 155 c CA -1.311 54.621 56.329 -0.662 0.000 2.379 155 c CB 0.727 42.758 42.510 -0.798 0.000 2.351 155 c HN 0.352 nan 8.230 nan 0.000 0.582 156 P HA 0.268 nan 4.420 nan 0.000 0.270 156 P C -0.451 176.656 177.300 -0.321 0.000 1.223 156 P CA 0.111 62.927 63.100 -0.473 0.000 0.785 156 P CB 0.302 31.770 31.700 -0.388 0.000 0.923 157 A N 0.000 122.744 122.820 -0.126 0.000 2.254 157 A HA 0.000 4.323 4.320 0.005 0.000 0.244 157 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 157 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486