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 2qkr_1_A DATA FIRST_RESID 15 DATA SEQUENCE YFQGLMEKYX XLEKVGEGXX XVVYKAKDSQ XRIVALKRIX XXXXXXXXXS DATA SEQUENCE TAIREISLLK ELHHPNIVSL IDVIHSEXCL TLVFEFMEKD LKKVLDENKT DATA SEQUENCE GLQDSQIKIY LYQLLRGVAH CHQHRILHRD LKPQNLLINS DXALKLADFG DATA SEQUENCE LARAFGIPVR XXXXXVVTLW YRAPDVLMGS KKYSTSVDIW SIGCIFAEMI DATA SEQUENCE TGKPLFPGVT DDDQLPKIFS ILGTPNPREW PQVQELPLWK QRTFQVFEKK DATA SEQUENCE PWSSIIPGFC QEGIDLLSNM LCFDPNKRIS ARDAMNHPYF KDLDPQ 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.595 175.900 -0.508 0.000 1.272 15 Y CA 0.000 57.749 58.100 -0.584 0.000 1.940 15 Y CB 0.000 38.305 38.460 -0.259 0.000 1.050 16 F N 2.457 122.532 119.950 0.209 0.000 2.427 16 F HA 0.470 5.003 4.527 0.011 0.000 0.346 16 F C 0.251 176.178 175.800 0.211 0.000 1.120 16 F CA -1.108 57.002 58.000 0.182 0.000 1.033 16 F CB 1.239 40.333 39.000 0.156 0.000 1.126 16 F HN 0.248 nan 8.300 nan 0.000 0.462 17 Q N 2.553 122.540 119.800 0.313 0.000 2.293 17 Q HA 0.288 4.631 4.340 0.005 0.000 0.263 17 Q C 0.367 176.523 176.000 0.260 0.000 1.002 17 Q CA -0.107 55.826 55.803 0.217 0.000 0.910 17 Q CB 1.655 30.477 28.738 0.139 0.000 1.185 17 Q HN 0.978 nan 8.270 nan 0.000 0.401 18 G N 1.625 110.606 108.800 0.302 0.000 2.509 18 G HA2 0.345 4.308 3.960 0.005 0.000 0.269 18 G HA3 0.345 4.308 3.960 0.005 0.000 0.269 18 G C 0.586 175.603 174.900 0.195 0.000 1.416 18 G CA -0.452 44.831 45.100 0.305 0.000 1.052 18 G HN 0.628 nan 8.290 nan 0.000 0.542 19 L N -0.330 120.998 121.223 0.175 0.000 2.529 19 L HA 0.204 4.547 4.340 0.005 0.000 0.223 19 L C 2.315 179.241 176.870 0.094 0.000 1.113 19 L CA 0.286 55.199 54.840 0.123 0.000 0.861 19 L CB 0.068 42.199 42.059 0.121 0.000 1.012 19 L HN 0.326 nan 8.230 nan 0.000 0.461 20 M N -1.877 117.794 119.600 0.118 0.000 2.740 20 M HA 0.262 4.745 4.480 0.005 0.000 0.253 20 M C 0.355 176.670 176.300 0.025 0.000 1.341 20 M CA 0.773 56.123 55.300 0.084 0.000 1.176 20 M CB 0.588 33.260 32.600 0.120 0.000 1.310 20 M HN -0.057 nan 8.290 nan 0.000 0.531 21 E N -0.180 120.004 120.200 -0.027 0.000 2.439 21 E HA 0.396 4.749 4.350 0.005 0.000 0.279 21 E C -1.259 175.015 176.600 -0.544 0.000 1.077 21 E CA -0.414 55.807 56.400 -0.299 0.000 0.849 21 E CB 2.594 32.043 29.700 -0.419 0.000 1.408 21 E HN -0.035 nan 8.360 nan 0.000 0.457 22 K N 0.959 121.025 120.400 -0.556 0.000 2.130 22 K HA 0.520 4.843 4.320 0.005 0.000 0.268 22 K C -0.876 175.377 176.600 -0.579 0.000 0.983 22 K CA -0.318 55.731 56.287 -0.398 0.000 0.893 22 K CB 0.861 33.263 32.500 -0.163 0.000 1.066 22 K HN 0.312 nan 8.250 nan 0.000 0.450 27 E N 0.517 120.690 120.200 -0.045 0.000 2.314 27 E HA 0.632 4.985 4.350 0.005 0.000 0.262 27 E C 0.086 176.734 176.600 0.079 0.000 1.093 27 E CA -0.400 55.995 56.400 -0.009 0.000 0.908 27 E CB 0.673 30.388 29.700 0.025 0.000 1.091 27 E HN 0.234 nan 8.360 nan 0.000 0.425 28 K N 0.468 120.944 120.400 0.126 0.000 2.240 28 K HA 0.424 4.747 4.320 0.005 0.000 0.271 28 K C 0.034 176.764 176.600 0.218 0.000 1.018 28 K CA -0.471 56.013 56.287 0.329 0.000 0.874 28 K CB 0.735 33.425 32.500 0.316 0.000 1.098 28 K HN 0.514 nan 8.250 nan 0.000 0.458 29 V N -0.224 119.818 119.914 0.212 0.000 3.172 29 V HA 0.479 4.602 4.120 0.005 0.000 0.343 29 V C 0.570 176.699 176.094 0.060 0.000 1.429 29 V CA 0.167 62.541 62.300 0.123 0.000 1.149 29 V CB 0.347 32.257 31.823 0.144 0.000 1.106 29 V HN 0.834 nan 8.190 nan 0.000 0.526 30 G N 0.992 109.809 108.800 0.029 0.000 2.522 30 G HA2 0.723 4.686 3.960 0.005 0.000 0.304 30 G HA3 0.723 4.686 3.960 0.005 0.000 0.304 30 G C -0.608 174.269 174.900 -0.038 0.000 1.210 30 G CA 0.214 45.288 45.100 -0.044 0.000 0.960 30 G HN 0.696 nan 8.290 nan 0.000 0.497 31 E N -1.678 118.487 120.200 -0.058 0.000 2.432 31 E HA 0.523 4.876 4.350 0.005 0.000 0.279 31 E C 0.100 176.666 176.600 -0.056 0.000 1.099 31 E CA 0.024 56.395 56.400 -0.048 0.000 0.859 31 E CB 0.640 30.315 29.700 -0.043 0.000 1.402 31 E HN 2.198 nan 8.360 nan 0.000 0.451 37 V N 4.650 124.417 119.914 -0.244 0.000 2.394 37 V HA 0.570 4.693 4.120 0.005 0.000 0.282 37 V C -0.398 175.631 176.094 -0.108 0.000 1.031 37 V CA -0.396 61.811 62.300 -0.155 0.000 0.881 37 V CB 1.533 33.332 31.823 -0.039 0.000 0.982 37 V HN 0.700 nan 8.190 nan 0.000 0.451 38 Y N 2.444 122.790 120.300 0.077 0.000 2.568 38 Y HA 0.536 5.090 4.550 0.007 0.000 0.327 38 Y C 0.404 176.385 175.900 0.135 0.000 1.163 38 Y CA -1.058 57.096 58.100 0.090 0.000 1.219 38 Y CB 1.854 40.363 38.460 0.082 0.000 1.308 38 Y HN 0.438 nan 8.280 nan 0.000 0.503 39 K N 0.894 121.478 120.400 0.307 0.000 2.118 39 K HA 0.824 5.147 4.320 0.005 0.000 0.254 39 K C -1.400 175.265 176.600 0.109 0.000 0.961 39 K CA -0.432 55.968 56.287 0.189 0.000 0.876 39 K CB 1.261 33.797 32.500 0.060 0.000 1.077 39 K HN 0.758 nan 8.250 nan 0.000 0.440 40 A N 2.562 125.419 122.820 0.062 0.000 2.594 40 A HA 0.479 4.802 4.320 0.005 0.000 0.291 40 A C -1.715 175.913 177.584 0.073 0.000 1.105 40 A CA -0.809 51.278 52.037 0.084 0.000 0.694 40 A CB 1.637 20.735 19.000 0.164 0.000 1.291 40 A HN 0.636 nan 8.150 nan 0.000 0.410 41 K N 1.085 121.552 120.400 0.112 0.000 2.376 41 K HA 0.369 4.692 4.320 0.005 0.000 0.257 41 K C -1.261 175.447 176.600 0.179 0.000 0.939 41 K CA -0.557 55.795 56.287 0.109 0.000 0.809 41 K CB 1.364 33.898 32.500 0.056 0.000 1.121 41 K HN 0.829 nan 8.250 nan 0.000 0.425 42 D N 0.883 121.376 120.400 0.154 0.000 2.371 42 D HA 0.057 4.700 4.640 0.005 0.000 0.242 42 D C 0.570 176.863 176.300 -0.012 0.000 1.218 42 D CA 0.269 54.303 54.000 0.056 0.000 0.945 42 D CB 1.242 42.087 40.800 0.075 0.000 1.137 42 D HN 0.428 nan 8.370 nan 0.000 0.464 43 S N -0.170 115.475 115.700 -0.093 0.000 2.555 43 S HA -0.034 4.439 4.470 0.005 0.000 0.230 43 S C 0.584 175.154 174.600 -0.050 0.000 0.978 43 S CA 0.504 58.655 58.200 -0.081 0.000 0.934 43 S CB 0.065 63.191 63.200 -0.124 0.000 0.766 43 S HN 0.369 nan 8.310 nan 0.000 0.533 47 I N 2.959 123.559 120.570 0.050 0.000 2.395 47 I HA 0.342 4.515 4.170 0.005 0.000 0.289 47 I C 0.557 176.741 176.117 0.112 0.000 1.023 47 I CA -0.202 61.102 61.300 0.007 0.000 1.350 47 I CB 1.296 39.208 38.000 -0.146 0.000 1.409 47 I HN 0.424 nan 8.210 nan 0.000 0.507 48 V N 2.588 122.584 119.914 0.137 0.000 3.119 48 V HA 1.033 5.156 4.120 0.005 0.000 0.311 48 V C -0.567 175.702 176.094 0.292 0.000 1.259 48 V CA -0.973 61.459 62.300 0.220 0.000 1.067 48 V CB 1.670 33.582 31.823 0.149 0.000 1.123 48 V HN 0.826 nan 8.190 nan 0.000 0.463 49 A N 1.011 124.011 122.820 0.299 0.000 2.386 49 A HA 0.894 5.217 4.320 0.005 0.000 0.311 49 A C -1.058 176.644 177.584 0.197 0.000 1.068 49 A CA -0.721 51.509 52.037 0.321 0.000 0.743 49 A CB 1.451 20.660 19.000 0.347 0.000 1.258 49 A HN 0.991 nan 8.150 nan 0.000 0.429 50 L N 2.039 123.367 121.223 0.175 0.000 2.316 50 L HA 0.478 4.821 4.340 0.005 0.000 0.280 50 L C 0.042 176.950 176.870 0.064 0.000 1.006 50 L CA -0.439 54.456 54.840 0.092 0.000 0.836 50 L CB 1.639 43.777 42.059 0.132 0.000 1.221 50 L HN 0.767 nan 8.230 nan 0.000 0.418 51 K N 4.522 124.964 120.400 0.071 0.000 2.253 51 K HA 0.440 4.763 4.320 0.005 0.000 0.277 51 K C -0.450 176.119 176.600 -0.051 0.000 1.053 51 K CA -0.558 55.752 56.287 0.038 0.000 0.892 51 K CB 0.942 33.562 32.500 0.200 0.000 1.102 51 K HN 0.547 nan 8.250 nan 0.000 0.469 52 R N 3.342 123.765 120.500 -0.127 0.000 2.573 52 R HA 0.482 4.825 4.340 0.005 0.000 0.272 52 R C -0.391 175.846 176.300 -0.105 0.000 1.009 52 R CA -0.658 55.357 56.100 -0.142 0.000 1.059 52 R CB 0.921 31.098 30.300 -0.205 0.000 1.112 52 R HN 0.496 nan 8.270 nan 0.000 0.517 65 T N 0.993 115.554 114.554 0.011 0.000 3.113 65 T HA 0.446 4.799 4.350 0.005 0.000 0.263 65 T C 1.621 176.335 174.700 0.024 0.000 1.143 65 T CA 1.271 63.381 62.100 0.017 0.000 1.090 65 T CB -0.356 68.519 68.868 0.011 0.000 0.922 65 T HN 0.838 nan 8.240 nan 0.000 0.521 66 A N 1.233 124.063 122.820 0.016 0.000 1.903 66 A HA 0.296 4.619 4.320 0.005 0.000 0.213 66 A C 2.091 179.681 177.584 0.009 0.000 1.185 66 A CA 0.689 52.734 52.037 0.013 0.000 0.628 66 A CB -0.497 18.499 19.000 -0.007 0.000 0.830 66 A HN 0.500 nan 8.150 nan 0.000 0.446 67 I N -0.282 120.296 120.570 0.012 0.000 2.226 67 I HA -0.194 3.979 4.170 0.005 0.000 0.245 67 I C 2.470 178.598 176.117 0.018 0.000 1.100 67 I CA 1.510 62.820 61.300 0.017 0.000 1.374 67 I CB -0.382 37.634 38.000 0.026 0.000 1.057 67 I HN 0.323 nan 8.210 nan 0.000 0.413 68 R N 0.902 121.415 120.500 0.022 0.000 2.115 68 R HA -0.294 4.049 4.340 0.005 0.000 0.239 68 R C 2.331 178.648 176.300 0.028 0.000 1.133 68 R CA 2.308 58.425 56.100 0.027 0.000 0.935 68 R CB -0.388 29.932 30.300 0.034 0.000 0.853 68 R HN 0.401 nan 8.270 nan 0.000 0.433 69 E N -0.079 120.146 120.200 0.042 0.000 2.171 69 E HA -0.212 4.141 4.350 0.005 0.000 0.197 69 E C 1.945 178.553 176.600 0.013 0.000 0.997 69 E CA 1.605 58.041 56.400 0.060 0.000 0.810 69 E CB -0.073 29.695 29.700 0.113 0.000 0.738 69 E HN 0.467 nan 8.360 nan 0.000 0.467 70 I N 0.452 121.018 120.570 -0.006 0.000 2.233 70 I HA -0.258 3.915 4.170 0.005 0.000 0.243 70 I C 2.632 178.725 176.117 -0.039 0.000 1.093 70 I CA 1.193 62.472 61.300 -0.035 0.000 1.380 70 I CB -0.349 37.631 38.000 -0.033 0.000 1.067 70 I HN 0.156 nan 8.210 nan 0.000 0.413 71 S N 1.514 117.203 115.700 -0.019 0.000 2.356 71 S HA -0.145 4.328 4.470 0.005 0.000 0.223 71 S C 2.031 176.604 174.600 -0.045 0.000 1.032 71 S CA 1.013 59.202 58.200 -0.017 0.000 1.005 71 S CB -1.026 62.176 63.200 0.003 0.000 0.867 71 S HN 0.363 nan 8.310 nan 0.000 0.449 72 L N 0.723 121.915 121.223 -0.052 0.000 2.017 72 L HA -0.024 4.319 4.340 0.005 0.000 0.208 72 L C 2.722 179.458 176.870 -0.223 0.000 1.073 72 L CA 1.261 56.043 54.840 -0.096 0.000 0.745 72 L CB -0.622 41.403 42.059 -0.057 0.000 0.894 72 L HN 0.284 nan 8.230 nan 0.000 0.432 73 L N -0.663 120.413 121.223 -0.245 0.000 2.141 73 L HA -0.198 4.145 4.340 0.005 0.000 0.209 73 L C 2.851 179.538 176.870 -0.305 0.000 1.094 73 L CA 0.883 55.535 54.840 -0.315 0.000 0.763 73 L CB -0.374 41.582 42.059 -0.173 0.000 0.908 73 L HN 0.045 nan 8.230 nan 0.000 0.437 74 K N -0.447 119.829 120.400 -0.207 0.000 2.209 74 K HA -0.208 4.115 4.320 0.005 0.000 0.204 74 K C 1.842 178.236 176.600 -0.343 0.000 1.048 74 K CA 1.317 57.486 56.287 -0.196 0.000 0.940 74 K CB -0.220 32.260 32.500 -0.033 0.000 0.729 74 K HN 0.411 nan 8.250 nan 0.000 0.451 75 E N 0.009 120.054 120.200 -0.259 0.000 2.427 75 E HA 0.020 4.373 4.350 0.005 0.000 0.196 75 E C 0.001 176.393 176.600 -0.347 0.000 1.028 75 E CA 0.627 56.907 56.400 -0.200 0.000 0.864 75 E CB 0.054 29.707 29.700 -0.079 0.000 0.813 75 E HN 0.315 nan 8.360 nan 0.000 0.514 76 L N 2.358 123.302 121.223 -0.466 0.000 2.387 76 L HA 0.323 4.666 4.340 0.005 0.000 0.259 76 L C -0.813 175.860 176.870 -0.328 0.000 1.050 76 L CA -0.617 54.022 54.840 -0.335 0.000 0.922 76 L CB 0.773 42.655 42.059 -0.296 0.000 1.280 76 L HN 0.097 nan 8.230 nan 0.000 0.449 77 H N 3.019 122.090 119.070 0.002 0.000 2.641 77 H HA 0.470 5.030 4.556 0.005 0.000 0.295 77 H C -0.923 174.341 175.328 -0.108 0.000 1.070 77 H CA -0.190 55.841 56.048 -0.028 0.000 1.257 77 H CB 1.043 30.799 29.762 -0.010 0.000 1.393 77 H HN 0.461 nan 8.280 nan 0.000 0.464 78 H N 3.348 122.336 119.070 -0.136 0.000 3.085 78 H HA 0.116 4.675 4.556 0.005 0.000 0.356 78 H C -2.330 172.924 175.328 -0.124 0.000 1.178 78 H CA -1.476 54.404 56.048 -0.281 0.000 1.214 78 H CB 2.830 32.248 29.762 -0.572 0.000 1.881 78 H HN 0.217 nan 8.280 nan 0.000 0.538 79 P HA -0.053 nan 4.420 nan 0.000 0.221 79 P C 0.128 177.436 177.300 0.014 0.000 1.145 79 P CA 1.337 64.347 63.100 -0.149 0.000 0.795 79 P CB 0.262 31.826 31.700 -0.228 0.000 0.775 80 N N -1.435 117.387 118.700 0.204 0.000 2.214 80 N HA 0.204 4.947 4.740 0.005 0.000 0.214 80 N C -0.152 175.439 175.510 0.136 0.000 1.132 80 N CA -0.098 53.060 53.050 0.179 0.000 0.856 80 N CB 0.296 38.899 38.487 0.194 0.000 1.020 80 N HN 0.115 nan 8.380 nan 0.000 0.509 81 I N 0.834 121.491 120.570 0.144 0.000 2.418 81 I HA 0.183 4.356 4.170 0.005 0.000 0.287 81 I C -0.136 176.041 176.117 0.100 0.000 1.008 81 I CA -1.049 60.332 61.300 0.135 0.000 1.104 81 I CB 2.079 40.147 38.000 0.113 0.000 1.264 81 I HN -0.194 nan 8.210 nan 0.000 0.438 82 V N 6.621 126.590 119.914 0.091 0.000 2.539 82 V HA -0.033 4.090 4.120 0.005 0.000 0.300 82 V C 0.729 176.911 176.094 0.147 0.000 1.019 82 V CA 0.420 62.757 62.300 0.061 0.000 1.160 82 V CB 0.911 32.692 31.823 -0.071 0.000 0.901 82 V HN 0.896 nan 8.190 nan 0.000 0.481 83 S N 7.332 123.142 115.700 0.184 0.000 2.554 83 S HA 0.528 5.001 4.470 0.005 0.000 0.278 83 S C -0.675 174.110 174.600 0.308 0.000 1.242 83 S CA -0.838 57.488 58.200 0.211 0.000 1.051 83 S CB 1.498 64.793 63.200 0.159 0.000 0.986 83 S HN 0.907 nan 8.310 nan 0.000 0.502 84 L N 5.232 126.568 121.223 0.188 0.000 2.265 84 L HA 0.484 4.827 4.340 0.005 0.000 0.288 84 L C 0.738 177.578 176.870 -0.050 0.000 1.058 84 L CA -0.294 54.496 54.840 -0.084 0.000 0.809 84 L CB 0.637 42.569 42.059 -0.211 0.000 1.179 84 L HN 0.884 nan 8.230 nan 0.000 0.429 85 I N -0.082 120.433 120.570 -0.091 0.000 3.790 85 I HA 0.450 4.623 4.170 0.005 0.000 0.305 85 I C -0.149 175.960 176.117 -0.012 0.000 1.253 85 I CA 0.156 61.452 61.300 -0.008 0.000 1.355 85 I CB 0.414 38.443 38.000 0.049 0.000 1.137 85 I HN 0.505 nan 8.210 nan 0.000 0.435 86 D N -0.023 120.319 120.400 -0.097 0.000 2.665 86 D HA 0.593 5.236 4.640 0.005 0.000 0.287 86 D C -1.481 174.724 176.300 -0.157 0.000 1.266 86 D CA -0.184 53.786 54.000 -0.050 0.000 0.830 86 D CB 3.184 44.039 40.800 0.091 0.000 1.356 86 D HN -0.122 nan 8.370 nan 0.000 0.437 87 V N 1.262 121.117 119.914 -0.098 0.000 2.888 87 V HA 0.564 4.687 4.120 0.005 0.000 0.309 87 V C -0.504 175.484 176.094 -0.177 0.000 1.114 87 V CA -0.650 61.523 62.300 -0.213 0.000 0.940 87 V CB 1.968 33.632 31.823 -0.266 0.000 1.021 87 V HN 0.443 nan 8.190 nan 0.000 0.426 88 I N 3.386 123.805 120.570 -0.252 0.000 2.418 88 I HA 0.500 4.673 4.170 0.005 0.000 0.287 88 I C -1.012 174.964 176.117 -0.234 0.000 1.008 88 I CA -0.508 60.728 61.300 -0.108 0.000 1.104 88 I CB 1.572 39.577 38.000 0.009 0.000 1.264 88 I HN 0.650 nan 8.210 nan 0.000 0.438 89 H N 3.696 122.773 119.070 0.013 0.000 2.504 89 H HA 0.650 5.206 4.556 -0.001 0.000 0.322 89 H C -0.483 174.848 175.328 0.005 0.000 1.055 89 H CA -0.390 55.657 56.048 -0.001 0.000 1.231 89 H CB 1.624 31.389 29.762 0.005 0.000 1.417 89 H HN 0.449 nan 8.280 nan 0.000 0.472 90 S N 1.435 117.183 115.700 0.080 0.000 2.627 90 S HA 0.279 4.752 4.470 0.005 0.000 0.283 90 S C -0.378 174.243 174.600 0.035 0.000 1.127 90 S CA -0.903 57.328 58.200 0.052 0.000 0.863 90 S CB 1.678 64.884 63.200 0.009 0.000 1.121 90 S HN 0.774 nan 8.310 nan 0.000 0.479 94 L N 4.887 126.064 121.223 -0.078 0.000 2.326 94 L HA 0.565 4.908 4.340 0.005 0.000 0.278 94 L C 0.389 177.170 176.870 -0.149 0.000 1.092 94 L CA 0.479 55.247 54.840 -0.120 0.000 0.810 94 L CB 1.828 43.826 42.059 -0.101 0.000 1.153 94 L HN 0.784 nan 8.230 nan 0.000 0.439 95 T N 4.539 118.978 114.554 -0.192 0.000 2.809 95 T HA 0.462 4.815 4.350 0.005 0.000 0.284 95 T C -0.497 174.071 174.700 -0.220 0.000 0.992 95 T CA -0.521 61.471 62.100 -0.181 0.000 0.957 95 T CB 1.324 70.084 68.868 -0.180 0.000 0.942 95 T HN 0.100 nan 8.240 nan 0.000 0.439 96 L N 3.853 124.952 121.223 -0.207 0.000 2.276 96 L HA 0.467 4.810 4.340 0.005 0.000 0.286 96 L C -0.105 176.510 176.870 -0.425 0.000 1.061 96 L CA -0.356 54.268 54.840 -0.359 0.000 0.807 96 L CB 1.300 43.148 42.059 -0.352 0.000 1.177 96 L HN 0.409 nan 8.230 nan 0.000 0.429 97 V N 4.717 124.322 119.914 -0.514 0.000 2.383 97 V HA 0.431 4.554 4.120 0.005 0.000 0.275 97 V C -0.111 175.703 176.094 -0.467 0.000 1.036 97 V CA -0.382 61.653 62.300 -0.441 0.000 0.889 97 V CB 0.654 32.155 31.823 -0.538 0.000 0.985 97 V HN 0.417 nan 8.190 nan 0.000 0.459 98 F N 1.958 121.876 119.950 -0.053 0.000 2.579 98 F HA 0.462 4.990 4.527 0.002 0.000 0.324 98 F C 0.679 176.508 175.800 0.048 0.000 1.058 98 F CA -1.032 56.969 58.000 0.001 0.000 0.944 98 F CB 1.528 40.528 39.000 0.001 0.000 1.245 98 F HN 0.620 nan 8.300 nan 0.000 0.477 99 E N 1.238 121.618 120.200 0.299 0.000 2.415 99 E HA 0.055 4.408 4.350 0.005 0.000 0.262 99 E C -1.179 175.552 176.600 0.219 0.000 1.038 99 E CA -0.326 56.205 56.400 0.218 0.000 0.921 99 E CB 0.833 30.629 29.700 0.161 0.000 0.950 99 E HN 0.496 nan 8.360 nan 0.000 0.438 100 F N 3.100 123.106 119.950 0.092 0.000 2.399 100 F HA 0.300 4.829 4.527 0.004 0.000 0.342 100 F C -0.218 175.610 175.800 0.047 0.000 1.106 100 F CA -0.449 57.593 58.000 0.071 0.000 1.196 100 F CB 0.955 39.996 39.000 0.068 0.000 1.163 100 F HN 0.384 nan 8.300 nan 0.000 0.547 101 M N 5.029 124.050 119.600 -0.965 0.000 2.165 101 M HA 0.162 4.645 4.480 0.005 0.000 0.283 101 M C 0.427 176.252 176.300 -0.792 0.000 0.978 101 M CA -0.586 54.356 55.300 -0.598 0.000 0.948 101 M CB 1.739 34.122 32.600 -0.361 0.000 1.599 101 M HN 0.597 nan 8.290 nan 0.000 0.450 102 E N 2.467 122.470 120.200 -0.328 0.000 2.114 102 E HA -0.158 4.195 4.350 0.005 0.000 0.199 102 E C 0.329 176.858 176.600 -0.119 0.000 1.008 102 E CA 1.728 58.075 56.400 -0.089 0.000 0.810 102 E CB 0.213 29.941 29.700 0.047 0.000 0.739 102 E HN 0.645 nan 8.360 nan 0.000 0.456 103 K N -0.538 119.775 120.400 -0.145 0.000 2.556 103 K HA 0.390 4.713 4.320 0.005 0.000 0.289 103 K C -1.494 175.020 176.600 -0.143 0.000 1.040 103 K CA -0.789 55.432 56.287 -0.110 0.000 0.894 103 K CB 1.441 33.908 32.500 -0.054 0.000 1.547 103 K HN -0.074 nan 8.250 nan 0.000 0.417 104 D N -0.580 119.743 120.400 -0.129 0.000 2.423 104 D HA 0.224 4.866 4.640 0.005 0.000 0.235 104 D C 0.664 176.871 176.300 -0.156 0.000 1.011 104 D CA -0.958 52.949 54.000 -0.154 0.000 0.963 104 D CB 1.390 42.101 40.800 -0.147 0.000 1.349 104 D HN 0.423 nan 8.370 nan 0.000 0.508 105 L N 0.512 121.614 121.223 -0.202 0.000 2.191 105 L HA -0.081 4.262 4.340 0.005 0.000 0.212 105 L C 2.230 179.026 176.870 -0.123 0.000 1.103 105 L CA 1.639 56.350 54.840 -0.214 0.000 0.769 105 L CB -0.536 41.358 42.059 -0.275 0.000 0.908 105 L HN 0.448 nan 8.230 nan 0.000 0.438 106 K N -0.165 120.172 120.400 -0.104 0.000 2.074 106 K HA -0.221 4.102 4.320 0.005 0.000 0.209 106 K C 2.181 178.761 176.600 -0.034 0.000 1.048 106 K CA 2.057 58.311 56.287 -0.055 0.000 0.926 106 K CB -0.333 32.132 32.500 -0.058 0.000 0.713 106 K HN 0.612 nan 8.250 nan 0.000 0.444 107 K N -0.400 119.973 120.400 -0.045 0.000 2.167 107 K HA 0.059 4.382 4.320 0.005 0.000 0.203 107 K C 2.124 178.717 176.600 -0.011 0.000 1.052 107 K CA 1.153 57.426 56.287 -0.024 0.000 0.956 107 K CB -0.123 32.361 32.500 -0.026 0.000 0.735 107 K HN 0.100 nan 8.250 nan 0.000 0.451 108 V N 2.015 121.914 119.914 -0.025 0.000 2.407 108 V HA -0.207 3.916 4.120 0.005 0.000 0.248 108 V C 2.060 178.169 176.094 0.024 0.000 1.055 108 V CA 1.527 63.832 62.300 0.007 0.000 1.049 108 V CB -0.404 31.416 31.823 -0.005 0.000 0.662 108 V HN 0.266 nan 8.190 nan 0.000 0.455 109 L N -0.293 120.936 121.223 0.009 0.000 2.376 109 L HA -0.091 4.252 4.340 0.005 0.000 0.219 109 L C 1.967 178.851 176.870 0.023 0.000 1.133 109 L CA 0.914 55.767 54.840 0.022 0.000 0.816 109 L CB -0.524 41.547 42.059 0.020 0.000 0.933 109 L HN 0.326 nan 8.230 nan 0.000 0.449 110 D N -0.421 119.990 120.400 0.019 0.000 2.249 110 D HA -0.100 4.543 4.640 0.005 0.000 0.205 110 D C 1.988 178.301 176.300 0.022 0.000 0.962 110 D CA 0.689 54.701 54.000 0.021 0.000 0.860 110 D CB 0.147 40.958 40.800 0.018 0.000 0.955 110 D HN 0.222 nan 8.370 nan 0.000 0.505 111 E N 0.413 120.627 120.200 0.025 0.000 2.442 111 E HA 0.064 4.417 4.350 0.005 0.000 0.195 111 E C -0.001 176.617 176.600 0.031 0.000 1.030 111 E CA 0.262 56.679 56.400 0.028 0.000 0.869 111 E CB 0.287 30.007 29.700 0.032 0.000 0.857 111 E HN 0.280 nan 8.360 nan 0.000 0.505 112 N N 1.117 119.836 118.700 0.033 0.000 2.791 112 N HA 0.097 4.840 4.740 0.005 0.000 0.265 112 N C 0.375 175.899 175.510 0.023 0.000 1.580 112 N CA -0.031 53.039 53.050 0.034 0.000 0.809 112 N CB 1.012 39.529 38.487 0.050 0.000 1.178 112 N HN 0.015 nan 8.380 nan 0.000 0.499 113 K N -0.465 119.945 120.400 0.017 0.000 2.362 113 K HA -0.045 4.278 4.320 0.005 0.000 0.200 113 K C 1.243 177.842 176.600 -0.001 0.000 1.046 113 K CA 1.035 57.327 56.287 0.009 0.000 0.952 113 K CB -0.051 32.454 32.500 0.009 0.000 0.753 113 K HN 0.257 nan 8.250 nan 0.000 0.466 114 T N -1.945 112.609 114.554 0.001 0.000 3.228 114 T HA 0.416 4.769 4.350 0.005 0.000 0.278 114 T C 0.610 175.305 174.700 -0.009 0.000 1.014 114 T CA -0.124 61.971 62.100 -0.009 0.000 0.904 114 T CB 0.650 69.516 68.868 -0.004 0.000 1.110 114 T HN 0.374 nan 8.240 nan 0.000 0.541 115 G N 1.168 109.967 108.800 -0.001 0.000 2.592 115 G HA2 0.037 4.000 3.960 0.005 0.000 0.684 115 G HA3 0.037 4.000 3.960 0.005 0.000 0.684 115 G C -1.111 173.812 174.900 0.038 0.000 1.291 115 G CA -0.780 44.323 45.100 0.005 0.000 0.891 115 G HN 0.540 nan 8.290 nan 0.000 0.544 116 L N -0.316 120.943 121.223 0.061 0.000 2.332 116 L HA 0.604 4.947 4.340 0.005 0.000 0.269 116 L C 1.027 177.948 176.870 0.086 0.000 1.016 116 L CA -0.927 53.964 54.840 0.084 0.000 0.809 116 L CB 1.588 43.724 42.059 0.129 0.000 1.280 116 L HN 0.810 nan 8.230 nan 0.000 0.447 117 Q N 0.319 120.159 119.800 0.067 0.000 2.315 117 Q HA -0.068 4.275 4.340 0.005 0.000 0.289 117 Q C 0.077 176.132 176.000 0.091 0.000 1.044 117 Q CA 0.041 55.881 55.803 0.061 0.000 0.920 117 Q CB 0.906 29.659 28.738 0.024 0.000 1.214 117 Q HN 0.543 nan 8.270 nan 0.000 0.392 118 D N 0.928 121.399 120.400 0.119 0.000 2.239 118 D HA -0.213 4.430 4.640 0.005 0.000 0.202 118 D C 1.696 178.042 176.300 0.077 0.000 0.993 118 D CA 1.645 55.739 54.000 0.156 0.000 0.874 118 D CB 0.138 40.998 40.800 0.100 0.000 0.922 118 D HN 0.501 nan 8.370 nan 0.000 0.464 119 S N -0.685 115.025 115.700 0.017 0.000 2.368 119 S HA -0.183 4.290 4.470 0.005 0.000 0.224 119 S C 1.863 176.433 174.600 -0.049 0.000 1.029 119 S CA 0.982 59.163 58.200 -0.031 0.000 0.988 119 S CB -0.020 63.155 63.200 -0.043 0.000 0.838 119 S HN 0.133 nan 8.310 nan 0.000 0.462 120 Q N 0.536 120.302 119.800 -0.057 0.000 2.061 120 Q HA 0.115 4.458 4.340 0.005 0.000 0.195 120 Q C 2.358 178.301 176.000 -0.095 0.000 0.967 120 Q CA 1.154 56.846 55.803 -0.186 0.000 0.829 120 Q CB -0.556 28.064 28.738 -0.197 0.000 0.900 120 Q HN 0.607 nan 8.270 nan 0.000 0.450 121 I N 1.140 121.774 120.570 0.107 0.000 2.113 121 I HA -0.381 3.792 4.170 0.005 0.000 0.242 121 I C 2.553 178.844 176.117 0.290 0.000 1.057 121 I CA 1.566 63.023 61.300 0.263 0.000 1.314 121 I CB -0.344 37.881 38.000 0.374 0.000 1.022 121 I HN 0.194 nan 8.210 nan 0.000 0.408 122 K N 0.997 121.557 120.400 0.267 0.000 2.020 122 K HA -0.207 4.116 4.320 0.005 0.000 0.212 122 K C 2.061 178.841 176.600 0.299 0.000 1.050 122 K CA 1.787 58.239 56.287 0.273 0.000 0.929 122 K CB -0.170 32.329 32.500 -0.003 0.000 0.714 122 K HN 0.229 nan 8.250 nan 0.000 0.443 123 I N -0.301 120.323 120.570 0.091 0.000 2.127 123 I HA -0.334 3.839 4.170 0.005 0.000 0.241 123 I C 2.045 178.245 176.117 0.139 0.000 1.075 123 I CA 1.571 62.890 61.300 0.030 0.000 1.334 123 I CB -0.355 37.556 38.000 -0.149 0.000 1.040 123 I HN 0.289 nan 8.210 nan 0.000 0.405 124 Y N -0.214 120.152 120.300 0.110 0.000 2.114 124 Y HA -0.318 4.235 4.550 0.006 0.000 0.284 124 Y C 2.550 178.490 175.900 0.067 0.000 1.143 124 Y CA 0.726 58.868 58.100 0.071 0.000 1.135 124 Y CB -0.243 38.251 38.460 0.055 0.000 0.980 124 Y HN 0.137 nan 8.280 nan 0.000 0.499 125 L N -0.474 120.916 121.223 0.278 0.000 2.042 125 L HA -0.292 4.051 4.340 0.005 0.000 0.210 125 L C 2.229 179.199 176.870 0.167 0.000 1.076 125 L CA 1.780 56.718 54.840 0.164 0.000 0.749 125 L CB -1.025 41.079 42.059 0.074 0.000 0.893 125 L HN 0.270 nan 8.230 nan 0.000 0.432 126 Y N -0.013 120.325 120.300 0.064 0.000 2.181 126 Y HA -0.270 4.283 4.550 0.006 0.000 0.288 126 Y C 2.612 178.412 175.900 -0.165 0.000 1.146 126 Y CA 2.107 60.032 58.100 -0.290 0.000 1.164 126 Y CB -0.184 37.984 38.460 -0.487 0.000 0.982 126 Y HN 0.364 nan 8.280 nan 0.000 0.515 127 Q N -0.890 118.922 119.800 0.020 0.000 2.167 127 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 127 Q C 2.135 178.084 176.000 -0.085 0.000 0.970 127 Q CA 1.276 57.066 55.803 -0.021 0.000 0.855 127 Q CB -0.280 28.514 28.738 0.093 0.000 0.911 127 Q HN 0.448 nan 8.270 nan 0.000 0.438 128 L N 0.698 121.882 121.223 -0.066 0.000 2.017 128 L HA -0.170 4.173 4.340 0.005 0.000 0.208 128 L C 1.879 178.650 176.870 -0.164 0.000 1.073 128 L CA 1.679 56.456 54.840 -0.104 0.000 0.745 128 L CB -0.566 41.446 42.059 -0.078 0.000 0.894 128 L HN 0.196 nan 8.230 nan 0.000 0.432 129 L N -0.843 120.259 121.223 -0.201 0.000 2.083 129 L HA -0.203 4.140 4.340 0.005 0.000 0.209 129 L C 2.784 179.473 176.870 -0.301 0.000 1.083 129 L CA 1.502 56.196 54.840 -0.245 0.000 0.752 129 L CB -0.487 41.418 42.059 -0.256 0.000 0.899 129 L HN 0.289 nan 8.230 nan 0.000 0.433 130 R N 0.057 120.334 120.500 -0.371 0.000 2.081 130 R HA -0.125 4.218 4.340 0.005 0.000 0.235 130 R C 2.283 178.413 176.300 -0.282 0.000 1.131 130 R CA 1.434 57.354 56.100 -0.300 0.000 0.960 130 R CB -0.490 29.662 30.300 -0.247 0.000 0.856 130 R HN 0.370 nan 8.270 nan 0.000 0.436 131 G N -0.161 108.499 108.800 -0.233 0.000 2.433 131 G HA2 -0.230 3.733 3.960 0.005 0.000 0.216 131 G HA3 -0.230 3.733 3.960 0.005 0.000 0.216 131 G C 1.380 176.147 174.900 -0.222 0.000 1.186 131 G CA 0.969 45.917 45.100 -0.254 0.000 0.779 131 G HN 0.227 nan 8.290 nan 0.000 0.543 132 V N 1.659 121.434 119.914 -0.232 0.000 2.392 132 V HA -0.147 3.976 4.120 0.005 0.000 0.249 132 V C 3.315 179.116 176.094 -0.489 0.000 1.059 132 V CA 1.985 64.077 62.300 -0.347 0.000 1.051 132 V CB -0.823 30.789 31.823 -0.351 0.000 0.658 132 V HN 0.496 nan 8.190 nan 0.000 0.455 133 A N -0.579 122.055 122.820 -0.310 0.000 1.902 133 A HA -0.294 4.029 4.320 0.005 0.000 0.217 133 A C 2.093 179.623 177.584 -0.089 0.000 1.181 133 A CA 2.224 54.149 52.037 -0.187 0.000 0.623 133 A CB -0.816 18.110 19.000 -0.122 0.000 0.818 133 A HN 0.714 nan 8.150 nan 0.000 0.443 134 H N -0.603 118.329 119.070 -0.231 0.000 2.321 134 H HA -0.169 4.389 4.556 0.004 0.000 0.300 134 H C 2.077 177.416 175.328 0.019 0.000 1.087 134 H CA 2.204 58.166 56.048 -0.143 0.000 1.319 134 H CB -0.589 28.885 29.762 -0.480 0.000 1.379 134 H HN 0.459 nan 8.280 nan 0.000 0.501 135 C N 0.016 119.317 119.300 0.002 0.000 2.398 135 C HA -0.179 4.283 4.460 0.005 0.000 0.276 135 C C 2.506 177.626 174.990 0.217 0.000 1.222 135 C CA 1.541 60.623 59.018 0.107 0.000 1.746 135 C CB -1.228 26.616 27.740 0.174 0.000 2.039 135 C HN 0.727 nan 8.230 nan 0.000 0.470 136 H N -0.757 118.342 119.070 0.049 0.000 2.428 136 H HA -0.144 4.414 4.556 0.004 0.000 0.296 136 H C 2.453 177.782 175.328 0.001 0.000 1.062 136 H CA 0.967 57.041 56.048 0.042 0.000 1.350 136 H CB -0.142 29.634 29.762 0.023 0.000 1.403 136 H HN 0.562 nan 8.280 nan 0.000 0.533 137 Q N 0.757 120.610 119.800 0.089 0.000 2.124 137 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 137 Q C 1.048 176.964 176.000 -0.140 0.000 0.977 137 Q CA 1.155 56.935 55.803 -0.038 0.000 0.850 137 Q CB 0.162 28.865 28.738 -0.058 0.000 0.901 137 Q HN 0.685 nan 8.270 nan 0.000 0.429 138 H N -0.294 118.704 119.070 -0.120 0.000 2.536 138 H HA 0.127 4.686 4.556 0.005 0.000 0.276 138 H C 0.041 175.374 175.328 0.009 0.000 1.019 138 H CA 0.123 56.115 56.048 -0.093 0.000 1.159 138 H CB 0.413 30.067 29.762 -0.179 0.000 1.373 138 H HN 0.143 nan 8.280 nan 0.000 0.584 139 R N 0.074 120.640 120.500 0.110 0.000 3.531 139 R HA -0.121 4.221 4.340 0.005 0.000 0.280 139 R C -1.124 175.361 176.300 0.309 0.000 1.130 139 R CA 0.298 56.487 56.100 0.148 0.000 0.757 139 R CB -2.149 28.200 30.300 0.082 0.000 1.218 139 R HN 0.324 nan 8.270 nan 0.000 0.454 140 I N 0.481 121.243 120.570 0.320 0.000 2.647 140 I HA 0.412 4.585 4.170 0.005 0.000 0.295 140 I C -0.129 176.193 176.117 0.340 0.000 1.078 140 I CA -1.028 60.467 61.300 0.325 0.000 1.048 140 I CB 1.894 40.045 38.000 0.252 0.000 1.239 140 I HN -0.107 nan 8.210 nan 0.000 0.421 141 L N 4.534 125.905 121.223 0.246 0.000 2.333 141 L HA 0.415 4.758 4.340 0.005 0.000 0.280 141 L C 1.145 178.122 176.870 0.178 0.000 1.004 141 L CA -0.740 54.208 54.840 0.180 0.000 0.820 141 L CB 1.558 43.574 42.059 -0.071 0.000 1.247 141 L HN 0.675 nan 8.230 nan 0.000 0.416 142 H N 4.297 123.415 119.070 0.079 0.000 2.267 142 H HA -0.083 4.478 4.556 0.008 0.000 0.297 142 H C 0.824 176.106 175.328 -0.078 0.000 1.080 142 H CA 2.206 58.188 56.048 -0.110 0.000 1.278 142 H CB 0.468 30.071 29.762 -0.265 0.000 1.365 142 H HN 0.647 nan 8.280 nan 0.000 0.489 143 R N -0.666 119.934 120.500 0.167 0.000 3.922 143 R HA -0.186 4.157 4.340 0.005 0.000 0.447 143 R C -0.491 175.892 176.300 0.139 0.000 1.035 143 R CA 1.135 57.299 56.100 0.106 0.000 1.289 143 R CB -1.580 28.740 30.300 0.034 0.000 1.906 143 R HN 0.363 nan 8.270 nan 0.000 0.540 144 D N 0.213 120.791 120.400 0.297 0.000 3.007 144 D HA 0.256 4.899 4.640 0.005 0.000 0.363 144 D C -0.537 175.794 176.300 0.053 0.000 1.474 144 D CA -0.195 53.911 54.000 0.176 0.000 0.767 144 D CB 0.372 41.227 40.800 0.093 0.000 1.227 144 D HN 0.077 nan 8.370 nan 0.000 0.471 145 L N 1.622 122.767 121.223 -0.130 0.000 2.416 145 L HA 0.342 4.685 4.340 0.005 0.000 0.272 145 L C 0.508 177.147 176.870 -0.386 0.000 1.161 145 L CA 0.489 55.080 54.840 -0.416 0.000 0.845 145 L CB 0.475 42.323 42.059 -0.351 0.000 1.119 145 L HN 0.132 nan 8.230 nan 0.000 0.464 146 K N 1.465 121.562 120.400 -0.505 0.000 2.660 146 K HA 0.312 4.635 4.320 0.005 0.000 0.285 146 K C -2.876 173.436 176.600 -0.479 0.000 0.997 146 K CA -1.387 54.430 56.287 -0.784 0.000 0.861 146 K CB 0.969 32.929 32.500 -0.899 0.000 1.469 146 K HN -0.062 nan 8.250 nan 0.000 0.395 147 P HA -0.300 nan 4.420 nan 0.000 0.216 147 P C 1.111 178.285 177.300 -0.211 0.000 1.153 147 P CA 1.805 64.764 63.100 -0.234 0.000 0.858 147 P CB 0.059 31.682 31.700 -0.128 0.000 0.789 148 Q N -1.458 118.227 119.800 -0.192 0.000 2.364 148 Q HA -0.082 4.261 4.340 0.005 0.000 0.207 148 Q C 1.032 176.925 176.000 -0.177 0.000 0.970 148 Q CA 1.093 56.800 55.803 -0.160 0.000 0.888 148 Q CB -0.828 27.835 28.738 -0.125 0.000 0.951 148 Q HN 0.199 nan 8.270 nan 0.000 0.469 149 N N 0.599 119.172 118.700 -0.212 0.000 2.383 149 N HA 0.185 4.928 4.740 0.005 0.000 0.192 149 N C -0.612 174.756 175.510 -0.237 0.000 1.141 149 N CA 0.333 53.258 53.050 -0.208 0.000 0.851 149 N CB 0.397 38.758 38.487 -0.210 0.000 0.976 149 N HN 0.274 nan 8.380 nan 0.000 0.465 150 L N 1.496 122.576 121.223 -0.237 0.000 2.295 150 L HA 0.437 4.780 4.340 0.005 0.000 0.281 150 L C -0.315 176.429 176.870 -0.210 0.000 1.018 150 L CA -0.488 54.215 54.840 -0.227 0.000 0.841 150 L CB 1.241 43.152 42.059 -0.247 0.000 1.218 150 L HN -0.238 nan 8.230 nan 0.000 0.424 151 L N 4.204 125.317 121.223 -0.183 0.000 2.357 151 L HA 0.571 4.914 4.340 0.005 0.000 0.273 151 L C -0.448 176.327 176.870 -0.159 0.000 1.080 151 L CA -0.564 54.168 54.840 -0.181 0.000 0.803 151 L CB 1.511 43.456 42.059 -0.190 0.000 1.174 151 L HN 0.439 nan 8.230 nan 0.000 0.443 152 I N 1.692 122.171 120.570 -0.150 0.000 2.545 152 I HA 0.303 4.476 4.170 0.005 0.000 0.292 152 I C -0.390 175.693 176.117 -0.056 0.000 1.040 152 I CA -0.468 60.778 61.300 -0.091 0.000 1.068 152 I CB 1.946 39.885 38.000 -0.101 0.000 1.251 152 I HN 0.631 nan 8.210 nan 0.000 0.424 153 N N 2.713 121.406 118.700 -0.011 0.000 2.477 153 N HA 0.337 5.080 4.740 0.005 0.000 0.284 153 N C -0.727 174.812 175.510 0.048 0.000 1.182 153 N CA -0.769 52.286 53.050 0.009 0.000 0.949 153 N CB 1.238 39.736 38.487 0.018 0.000 1.204 153 N HN 0.369 nan 8.380 nan 0.000 0.526 154 S N -0.026 115.709 115.700 0.059 0.000 3.483 154 S HA 0.334 4.807 4.470 0.005 0.000 0.274 154 S C -1.012 173.622 174.600 0.056 0.000 1.289 154 S CA -0.460 57.778 58.200 0.063 0.000 0.938 154 S CB -1.068 62.172 63.200 0.066 0.000 1.453 154 S HN 0.552 nan 8.310 nan 0.000 0.494 158 L N 1.418 122.697 121.223 0.092 0.000 2.342 158 L HA 0.960 5.303 4.340 0.005 0.000 0.271 158 L C -0.872 175.997 176.870 -0.003 0.000 1.008 158 L CA -0.621 54.230 54.840 0.020 0.000 0.818 158 L CB 1.960 44.023 42.059 0.006 0.000 1.296 158 L HN 0.603 nan 8.230 nan 0.000 0.427 159 K N 4.841 125.214 120.400 -0.043 0.000 2.498 159 K HA 0.492 4.815 4.320 0.005 0.000 0.254 159 K C -1.465 175.108 176.600 -0.046 0.000 0.933 159 K CA -0.712 55.564 56.287 -0.019 0.000 0.806 159 K CB 2.469 34.967 32.500 -0.003 0.000 1.301 159 K HN 0.565 nan 8.250 nan 0.000 0.432 160 L N 2.093 123.318 121.223 0.003 0.000 2.380 160 L HA 0.559 4.902 4.340 0.005 0.000 0.273 160 L C 0.223 177.162 176.870 0.115 0.000 1.138 160 L CA -0.272 54.560 54.840 -0.013 0.000 0.832 160 L CB 0.673 42.752 42.059 0.033 0.000 1.124 160 L HN 0.725 nan 8.230 nan 0.000 0.454 161 A N 1.202 124.019 122.820 -0.005 0.000 2.486 161 A HA 0.532 4.855 4.320 0.005 0.000 0.289 161 A C -0.284 177.303 177.584 0.005 0.000 1.176 161 A CA -0.124 51.928 52.037 0.025 0.000 0.757 161 A CB 1.609 20.512 19.000 -0.162 0.000 1.337 161 A HN 0.681 nan 8.150 nan 0.000 0.423 162 D N -1.776 118.635 120.400 0.018 0.000 3.437 162 D HA -0.142 4.501 4.640 0.005 0.000 0.243 162 D C -0.681 175.488 176.300 -0.219 0.000 1.104 162 D CA 1.022 55.000 54.000 -0.037 0.000 1.009 162 D CB -1.724 39.034 40.800 -0.071 0.000 0.937 162 D HN 0.757 nan 8.370 nan 0.000 0.417 163 F N 0.419 120.269 119.950 -0.167 0.000 2.798 163 F HA 0.444 4.972 4.527 0.001 0.000 0.291 163 F C 2.345 178.042 175.800 -0.173 0.000 1.174 163 F CA 0.107 57.947 58.000 -0.266 0.000 1.392 163 F CB 0.317 39.236 39.000 -0.135 0.000 0.966 163 F HN 0.507 nan 8.300 nan 0.000 0.509 164 G N 0.069 108.849 108.800 -0.034 0.000 2.432 164 G HA2 -0.171 3.792 3.960 0.005 0.000 0.219 164 G HA3 -0.171 3.792 3.960 0.005 0.000 0.219 164 G C 1.355 176.238 174.900 -0.027 0.000 1.135 164 G CA 0.640 45.733 45.100 -0.011 0.000 0.767 164 G HN 0.429 nan 8.290 nan 0.000 0.550 165 L N 0.470 121.642 121.223 -0.084 0.000 2.808 165 L HA 0.442 4.785 4.340 0.005 0.000 0.246 165 L C 1.427 178.268 176.870 -0.049 0.000 1.153 165 L CA -0.570 54.237 54.840 -0.054 0.000 0.956 165 L CB 0.217 42.245 42.059 -0.051 0.000 1.270 165 L HN 0.167 nan 8.230 nan 0.000 0.528 166 A N 1.290 124.076 122.820 -0.057 0.000 2.507 166 A HA 0.223 4.546 4.320 0.005 0.000 0.235 166 A C 0.375 178.008 177.584 0.082 0.000 1.070 166 A CA 0.255 52.306 52.037 0.023 0.000 0.768 166 A CB 0.147 19.244 19.000 0.161 0.000 1.011 166 A HN 0.413 nan 8.150 nan 0.000 0.502 167 R N 1.459 122.034 120.500 0.124 0.000 2.422 167 R HA 0.513 4.856 4.340 0.005 0.000 0.307 167 R C -0.361 176.105 176.300 0.276 0.000 1.004 167 R CA -0.185 56.016 56.100 0.168 0.000 0.882 167 R CB 0.988 31.375 30.300 0.145 0.000 1.164 167 R HN 0.944 nan 8.270 nan 0.000 0.489 168 A N 4.306 127.260 122.820 0.224 0.000 2.440 168 A HA 0.149 4.472 4.320 0.005 0.000 0.251 168 A C -0.426 177.316 177.584 0.264 0.000 1.089 168 A CA -0.322 51.857 52.037 0.237 0.000 0.779 168 A CB 0.053 19.136 19.000 0.137 0.000 1.022 168 A HN 0.727 nan 8.150 nan 0.000 0.492 169 F N 2.952 122.941 119.950 0.066 0.000 2.538 169 F HA 0.401 4.931 4.527 0.006 0.000 0.382 169 F C 1.365 177.065 175.800 -0.166 0.000 1.069 169 F CA 1.246 59.081 58.000 -0.275 0.000 1.138 169 F CB -0.044 38.649 39.000 -0.512 0.000 1.068 169 F HN 1.095 nan 8.300 nan 0.000 0.556 170 G N 5.102 113.549 108.800 -0.588 0.000 2.232 170 G HA2 -0.246 3.717 3.960 0.005 0.000 0.226 170 G HA3 -0.246 3.717 3.960 0.005 0.000 0.226 170 G C -0.116 174.656 174.900 -0.214 0.000 0.996 170 G CA -0.066 44.727 45.100 -0.512 0.000 0.626 170 G HN 0.613 nan 8.290 nan 0.000 0.509 171 I N 3.202 123.712 120.570 -0.100 0.000 2.331 171 I HA 0.453 4.625 4.170 0.005 0.000 0.292 171 I C -1.730 174.383 176.117 -0.007 0.000 0.998 171 I CA -2.189 59.089 61.300 -0.035 0.000 1.267 171 I CB 1.383 39.385 38.000 0.003 0.000 1.386 171 I HN -0.112 nan 8.210 nan 0.000 0.476 172 P HA 0.074 nan 4.420 nan 0.000 0.267 172 P C -0.811 176.502 177.300 0.023 0.000 1.200 172 P CA -0.276 62.827 63.100 0.004 0.000 0.772 172 P CB 0.279 31.977 31.700 -0.004 0.000 0.855 173 V N 2.791 122.724 119.914 0.031 0.000 2.732 173 V HA 0.401 4.524 4.120 0.005 0.000 0.297 173 V C 0.991 177.098 176.094 0.023 0.000 1.060 173 V CA -0.412 61.908 62.300 0.034 0.000 1.038 173 V CB 0.958 32.804 31.823 0.039 0.000 1.003 173 V HN 0.387 nan 8.190 nan 0.000 0.481 181 V N 0.273 120.161 119.914 -0.044 0.000 2.953 181 V HA 0.693 4.815 4.120 0.005 0.000 0.304 181 V C 0.353 176.395 176.094 -0.086 0.000 1.073 181 V CA 0.258 62.525 62.300 -0.055 0.000 1.064 181 V CB 1.282 33.090 31.823 -0.025 0.000 1.047 181 V HN 0.613 nan 8.190 nan 0.000 0.478 182 T N 2.694 117.170 114.554 -0.129 0.000 2.884 182 T HA 0.334 4.687 4.350 0.005 0.000 0.298 182 T C 0.333 175.003 174.700 -0.049 0.000 0.998 182 T CA -0.205 61.753 62.100 -0.236 0.000 1.124 182 T CB 0.305 68.921 68.868 -0.420 0.000 0.931 182 T HN 0.625 nan 8.240 nan 0.000 0.531 183 L N 5.681 126.892 121.223 -0.020 0.000 2.653 183 L HA 0.337 4.679 4.340 0.005 0.000 0.231 183 L C 0.993 178.050 176.870 0.311 0.000 1.153 183 L CA 0.147 55.075 54.840 0.148 0.000 0.933 183 L CB -0.470 41.666 42.059 0.130 0.000 1.175 183 L HN 0.759 nan 8.230 nan 0.000 0.473 184 W N -1.324 120.009 121.300 0.056 0.000 2.595 184 W HA -0.073 4.591 4.660 0.008 0.000 0.257 184 W C 1.192 177.532 176.519 -0.298 0.000 1.267 184 W CA 0.387 57.630 57.345 -0.171 0.000 1.300 184 W CB -0.770 28.450 29.460 -0.401 0.000 1.120 184 W HN 0.267 nan 8.180 nan 0.000 0.618 185 Y N -0.795 119.752 120.300 0.411 0.000 2.612 185 Y HA 0.301 4.854 4.550 0.005 0.000 0.250 185 Y C 1.176 177.344 175.900 0.447 0.000 1.175 185 Y CA -0.664 57.670 58.100 0.390 0.000 1.205 185 Y CB -0.140 38.459 38.460 0.232 0.000 1.201 185 Y HN -0.470 nan 8.280 nan 0.000 0.532 186 R N 1.592 122.345 120.500 0.423 0.000 2.441 186 R HA 0.494 4.837 4.340 0.005 0.000 0.284 186 R C 0.240 176.480 176.300 -0.100 0.000 1.070 186 R CA -0.254 55.972 56.100 0.209 0.000 1.047 186 R CB 0.939 31.303 30.300 0.105 0.000 1.016 186 R HN 0.226 nan 8.270 nan 0.000 0.477 187 A N 5.289 127.933 122.820 -0.292 0.000 2.511 187 A HA 0.166 4.489 4.320 0.005 0.000 0.242 187 A C -1.222 175.986 177.584 -0.626 0.000 1.069 187 A CA -1.063 50.479 52.037 -0.825 0.000 0.763 187 A CB 0.071 18.875 19.000 -0.327 0.000 1.001 187 A HN 0.467 nan 8.150 nan 0.000 0.498 188 P HA -0.218 nan 4.420 nan 0.000 0.216 188 P C 0.724 177.964 177.300 -0.100 0.000 1.150 188 P CA 1.755 64.639 63.100 -0.360 0.000 0.843 188 P CB -0.041 31.536 31.700 -0.206 0.000 0.787 189 D N -0.133 120.241 120.400 -0.043 0.000 2.183 189 D HA -0.092 4.551 4.640 0.005 0.000 0.203 189 D C 1.903 178.220 176.300 0.029 0.000 0.969 189 D CA 0.814 54.867 54.000 0.088 0.000 0.842 189 D CB -1.292 39.624 40.800 0.193 0.000 0.957 189 D HN 0.054 nan 8.370 nan 0.000 0.484 190 V N 1.204 121.102 119.914 -0.025 0.000 2.295 190 V HA -0.214 3.909 4.120 0.005 0.000 0.246 190 V C 2.861 178.956 176.094 0.003 0.000 1.049 190 V CA 1.260 63.554 62.300 -0.009 0.000 1.024 190 V CB -0.675 31.135 31.823 -0.021 0.000 0.648 190 V HN 0.160 nan 8.190 nan 0.000 0.447 191 L N -1.058 120.151 121.223 -0.023 0.000 2.261 191 L HA -0.181 4.162 4.340 0.005 0.000 0.216 191 L C 2.194 179.092 176.870 0.047 0.000 1.114 191 L CA 1.516 56.356 54.840 0.001 0.000 0.777 191 L CB -0.358 41.676 42.059 -0.043 0.000 0.910 191 L HN 0.338 nan 8.230 nan 0.000 0.440 192 M N -1.182 118.453 119.600 0.058 0.000 2.453 192 M HA 0.183 4.666 4.480 0.005 0.000 0.239 192 M C 1.115 177.470 176.300 0.092 0.000 1.151 192 M CA 0.552 55.917 55.300 0.110 0.000 0.989 192 M CB 0.645 33.321 32.600 0.126 0.000 1.548 192 M HN 0.373 nan 8.290 nan 0.000 0.479 193 G N 0.158 108.997 108.800 0.064 0.000 2.179 193 G HA2 -0.204 3.759 3.960 0.005 0.000 0.220 193 G HA3 -0.204 3.759 3.960 0.005 0.000 0.220 193 G C 0.221 175.149 174.900 0.046 0.000 0.990 193 G CA 0.206 45.338 45.100 0.055 0.000 0.646 193 G HN 0.435 nan 8.290 nan 0.000 0.517 194 S N 0.163 115.891 115.700 0.046 0.000 2.549 194 S HA 0.464 4.937 4.470 0.005 0.000 0.286 194 S C 1.323 175.949 174.600 0.043 0.000 1.314 194 S CA 0.516 58.744 58.200 0.047 0.000 1.062 194 S CB 0.591 63.825 63.200 0.057 0.000 0.865 194 S HN 0.277 nan 8.310 nan 0.000 0.498 195 K N 2.585 123.013 120.400 0.048 0.000 2.402 195 K HA 0.174 4.497 4.320 0.005 0.000 0.203 195 K C 0.294 176.934 176.600 0.068 0.000 1.077 195 K CA -0.068 56.249 56.287 0.050 0.000 1.051 195 K CB 0.195 32.722 32.500 0.044 0.000 0.907 195 K HN 0.520 nan 8.250 nan 0.000 0.554 196 K N 1.176 121.622 120.400 0.077 0.000 2.350 196 K HA 0.012 4.335 4.320 0.005 0.000 0.279 196 K C -0.705 175.981 176.600 0.144 0.000 1.027 196 K CA -0.247 56.109 56.287 0.115 0.000 0.969 196 K CB 0.322 32.887 32.500 0.108 0.000 0.954 196 K HN -0.115 nan 8.250 nan 0.000 0.474 197 Y N 2.616 122.968 120.300 0.086 0.000 2.620 197 Y HA 0.018 4.570 4.550 0.003 0.000 0.330 197 Y C -0.338 175.614 175.900 0.087 0.000 1.186 197 Y CA 1.057 59.227 58.100 0.116 0.000 1.467 197 Y CB 0.633 39.230 38.460 0.227 0.000 1.262 197 Y HN 0.499 nan 8.280 nan 0.000 0.550 198 S N 3.546 119.084 115.700 -0.269 0.000 2.584 198 S HA 0.126 4.599 4.470 0.005 0.000 0.280 198 S C 0.504 174.894 174.600 -0.350 0.000 1.162 198 S CA -0.199 57.909 58.200 -0.152 0.000 0.951 198 S CB 0.591 63.770 63.200 -0.035 0.000 1.108 198 S HN 0.901 nan 8.310 nan 0.000 0.464 199 T N 1.528 115.886 114.554 -0.326 0.000 2.881 199 T HA -0.130 4.223 4.350 0.005 0.000 0.270 199 T C 2.180 176.764 174.700 -0.193 0.000 1.068 199 T CA 1.875 63.675 62.100 -0.500 0.000 1.131 199 T CB -0.779 67.800 68.868 -0.481 0.000 0.871 199 T HN 0.936 nan 8.240 nan 0.000 0.479 200 S N 1.342 116.998 115.700 -0.074 0.000 2.420 200 S HA -0.126 4.347 4.470 0.005 0.000 0.237 200 S C 1.983 176.627 174.600 0.073 0.000 1.023 200 S CA 1.080 59.294 58.200 0.024 0.000 0.991 200 S CB -1.204 62.008 63.200 0.020 0.000 0.792 200 S HN 0.394 nan 8.310 nan 0.000 0.488 201 V N 2.424 122.349 119.914 0.018 0.000 2.392 201 V HA -0.168 3.955 4.120 0.005 0.000 0.249 201 V C 2.340 178.523 176.094 0.148 0.000 1.059 201 V CA 2.276 64.611 62.300 0.059 0.000 1.051 201 V CB -0.704 31.108 31.823 -0.019 0.000 0.658 201 V HN 0.525 nan 8.190 nan 0.000 0.455 202 D N -0.504 119.985 120.400 0.150 0.000 2.213 202 D HA -0.011 4.632 4.640 0.005 0.000 0.205 202 D C 2.089 178.495 176.300 0.176 0.000 0.961 202 D CA 0.657 54.767 54.000 0.184 0.000 0.853 202 D CB 0.042 40.994 40.800 0.254 0.000 0.967 202 D HN 0.299 nan 8.370 nan 0.000 0.496 203 I N 0.465 121.148 120.570 0.190 0.000 2.315 203 I HA -0.202 3.971 4.170 0.005 0.000 0.248 203 I C 2.403 178.619 176.117 0.166 0.000 1.117 203 I CA 0.636 62.023 61.300 0.145 0.000 1.404 203 I CB -1.127 36.950 38.000 0.128 0.000 1.071 203 I HN 0.258 nan 8.210 nan 0.000 0.419 204 W N 2.304 123.639 121.300 0.058 0.000 2.321 204 W HA -0.251 4.411 4.660 0.005 0.000 0.306 204 W C 2.420 179.016 176.519 0.127 0.000 1.217 204 W CA 1.921 59.315 57.345 0.081 0.000 1.257 204 W CB -0.183 29.322 29.460 0.076 0.000 1.145 204 W HN 0.113 nan 8.180 nan 0.000 0.509 205 S N 0.838 116.723 115.700 0.309 0.000 2.387 205 S HA -0.136 4.337 4.470 0.005 0.000 0.226 205 S C 1.788 176.452 174.600 0.107 0.000 1.026 205 S CA 1.387 59.741 58.200 0.256 0.000 0.972 205 S CB -0.358 62.972 63.200 0.217 0.000 0.814 205 S HN 0.237 nan 8.310 nan 0.000 0.477 206 I N 1.556 122.155 120.570 0.047 0.000 2.226 206 I HA -0.134 4.039 4.170 0.005 0.000 0.245 206 I C 2.721 178.846 176.117 0.013 0.000 1.100 206 I CA 1.078 62.380 61.300 0.003 0.000 1.374 206 I CB -0.978 37.010 38.000 -0.019 0.000 1.057 206 I HN 0.358 nan 8.210 nan 0.000 0.413 207 G N 0.579 109.354 108.800 -0.041 0.000 2.529 207 G HA2 -0.299 3.664 3.960 0.005 0.000 0.219 207 G HA3 -0.299 3.664 3.960 0.005 0.000 0.219 207 G C 1.682 176.493 174.900 -0.148 0.000 1.177 207 G CA 1.287 46.322 45.100 -0.108 0.000 0.773 207 G HN 0.452 nan 8.290 nan 0.000 0.573 208 C N 0.313 119.496 119.300 -0.195 0.000 2.422 208 C HA 0.059 4.522 4.460 0.005 0.000 0.279 208 C C 2.838 177.836 174.990 0.014 0.000 1.305 208 C CA 0.459 59.391 59.018 -0.143 0.000 1.757 208 C CB -1.086 26.642 27.740 -0.019 0.000 1.962 208 C HN 0.464 nan 8.230 nan 0.000 0.499 209 I N -0.192 120.445 120.570 0.112 0.000 2.286 209 I HA -0.136 4.037 4.170 0.005 0.000 0.245 209 I C 2.496 178.676 176.117 0.106 0.000 1.104 209 I CA 1.190 62.557 61.300 0.112 0.000 1.397 209 I CB -0.548 37.477 38.000 0.043 0.000 1.072 209 I HN 0.197 nan 8.210 nan 0.000 0.417 210 F N 2.383 122.265 119.950 -0.113 0.000 2.065 210 F HA -0.289 4.241 4.527 0.005 0.000 0.298 210 F C 2.516 178.167 175.800 -0.248 0.000 1.112 210 F CA 1.487 59.389 58.000 -0.162 0.000 1.212 210 F CB -0.940 37.936 39.000 -0.207 0.000 0.975 210 F HN 0.049 nan 8.300 nan 0.000 0.476 211 A N -0.279 122.371 122.820 -0.283 0.000 1.908 211 A HA -0.258 4.065 4.320 0.005 0.000 0.218 211 A C 2.271 179.676 177.584 -0.298 0.000 1.181 211 A CA 1.802 53.573 52.037 -0.443 0.000 0.627 211 A CB -1.063 17.677 19.000 -0.433 0.000 0.818 211 A HN 0.567 nan 8.150 nan 0.000 0.445 212 E N -0.757 119.346 120.200 -0.162 0.000 2.153 212 E HA -0.155 4.198 4.350 0.005 0.000 0.194 212 E C 1.978 178.540 176.600 -0.063 0.000 0.988 212 E CA 1.189 57.534 56.400 -0.092 0.000 0.811 212 E CB -0.169 29.542 29.700 0.018 0.000 0.746 212 E HN 0.673 nan 8.360 nan 0.000 0.466 213 M N -0.097 119.487 119.600 -0.028 0.000 2.394 213 M HA -0.080 4.403 4.480 0.005 0.000 0.264 213 M C 1.894 178.166 176.300 -0.047 0.000 1.073 213 M CA 0.885 56.199 55.300 0.023 0.000 1.111 213 M CB 0.045 32.726 32.600 0.135 0.000 1.401 213 M HN 0.195 nan 8.290 nan 0.000 0.448 214 I N -0.518 119.930 120.570 -0.203 0.000 2.270 214 I HA -0.184 3.989 4.170 0.005 0.000 0.239 214 I C 2.673 178.666 176.117 -0.207 0.000 1.080 214 I CA 1.625 62.730 61.300 -0.324 0.000 1.383 214 I CB -0.582 36.956 38.000 -0.770 0.000 1.097 214 I HN 0.316 nan 8.210 nan 0.000 0.420 215 T N -1.731 112.696 114.554 -0.211 0.000 3.023 215 T HA 0.143 4.496 4.350 0.005 0.000 0.266 215 T C 1.695 176.341 174.700 -0.090 0.000 1.093 215 T CA 0.831 62.845 62.100 -0.144 0.000 1.129 215 T CB 0.182 68.952 68.868 -0.163 0.000 0.899 215 T HN 0.586 nan 8.240 nan 0.000 0.491 216 G N 0.431 109.186 108.800 -0.076 0.000 2.199 216 G HA2 0.042 4.005 3.960 0.005 0.000 0.254 216 G HA3 0.042 4.005 3.960 0.005 0.000 0.254 216 G C 0.183 175.061 174.900 -0.037 0.000 0.982 216 G CA 0.528 45.607 45.100 -0.036 0.000 0.632 216 G HN 1.128 nan 8.290 nan 0.000 0.529 217 K N 1.005 121.360 120.400 -0.074 0.000 2.318 217 K HA 0.882 5.205 4.320 0.005 0.000 0.249 217 K C -2.735 173.788 176.600 -0.129 0.000 0.942 217 K CA -1.352 54.884 56.287 -0.085 0.000 0.808 217 K CB 1.618 34.054 32.500 -0.108 0.000 1.189 217 K HN 0.190 nan 8.250 nan 0.000 0.428 218 P HA 0.024 nan 4.420 nan 0.000 0.267 218 P C 0.504 177.568 177.300 -0.394 0.000 1.209 218 P CA -0.356 62.620 63.100 -0.207 0.000 0.763 218 P CB 0.935 32.508 31.700 -0.212 0.000 0.816 219 L N 4.058 124.987 121.223 -0.491 0.000 2.046 219 L HA 0.003 4.346 4.340 0.005 0.000 0.208 219 L C 0.778 177.109 176.870 -0.898 0.000 1.077 219 L CA 1.979 56.355 54.840 -0.774 0.000 0.747 219 L CB -0.770 40.659 42.059 -1.050 0.000 0.896 219 L HN 0.212 nan 8.230 nan 0.000 0.432 220 F N 0.735 120.455 119.950 -0.383 0.000 2.523 220 F HA 0.400 4.930 4.527 0.004 0.000 0.322 220 F C -2.096 173.253 175.800 -0.753 0.000 1.361 220 F CA -2.745 55.017 58.000 -0.397 0.000 1.151 220 F CB -0.027 38.861 39.000 -0.186 0.000 1.391 220 F HN 0.032 nan 8.300 nan 0.000 0.566 221 P HA 0.151 nan 4.420 nan 0.000 0.231 221 P C 0.718 177.539 177.300 -0.797 0.000 1.811 221 P CA 0.102 62.142 63.100 -1.767 0.000 1.051 221 P CB 0.318 31.130 31.700 -1.480 0.000 1.951 222 G N 1.434 109.979 108.800 -0.426 0.000 2.224 222 G HA2 0.085 4.048 3.960 0.005 0.000 0.239 222 G HA3 0.085 4.048 3.960 0.005 0.000 0.239 222 G C 1.325 176.343 174.900 0.197 0.000 1.240 222 G CA -0.237 44.863 45.100 0.000 0.000 0.896 222 G HN 0.277 nan 8.290 nan 0.000 0.496 223 V N 0.917 120.900 119.914 0.115 0.000 2.453 223 V HA 0.113 4.236 4.120 0.005 0.000 0.247 223 V C 1.435 177.622 176.094 0.156 0.000 1.048 223 V CA 1.911 64.296 62.300 0.141 0.000 1.049 223 V CB -1.268 30.599 31.823 0.073 0.000 0.672 223 V HN 1.002 nan 8.190 nan 0.000 0.457 224 T N -3.263 111.369 114.554 0.129 0.000 2.858 224 T HA 0.417 4.770 4.350 0.005 0.000 0.285 224 T C 0.407 175.178 174.700 0.118 0.000 1.052 224 T CA 0.093 62.258 62.100 0.107 0.000 1.009 224 T CB 1.852 70.761 68.868 0.068 0.000 1.241 224 T HN 0.088 nan 8.240 nan 0.000 0.542 225 D N 0.283 120.735 120.400 0.087 0.000 2.178 225 D HA 0.008 4.651 4.640 0.005 0.000 0.202 225 D C 1.290 177.635 176.300 0.074 0.000 0.974 225 D CA 1.194 55.243 54.000 0.082 0.000 0.841 225 D CB -0.259 40.574 40.800 0.055 0.000 0.953 225 D HN 0.617 nan 8.370 nan 0.000 0.478 226 D N -0.332 120.106 120.400 0.063 0.000 2.312 226 D HA -0.088 4.555 4.640 0.005 0.000 0.211 226 D C 1.186 177.526 176.300 0.067 0.000 0.964 226 D CA 0.607 54.643 54.000 0.061 0.000 0.877 226 D CB 0.001 40.826 40.800 0.042 0.000 0.924 226 D HN 0.152 nan 8.370 nan 0.000 0.515 227 D N -0.776 119.662 120.400 0.063 0.000 2.349 227 D HA -0.067 4.576 4.640 0.005 0.000 0.215 227 D C 1.762 178.067 176.300 0.009 0.000 1.016 227 D CA 0.280 54.309 54.000 0.048 0.000 0.870 227 D CB 0.265 41.095 40.800 0.049 0.000 0.917 227 D HN -0.107 nan 8.370 nan 0.000 0.524 228 Q N 0.106 119.916 119.800 0.017 0.000 2.020 228 Q HA -0.072 4.271 4.340 0.005 0.000 0.202 228 Q C 1.939 177.816 176.000 -0.205 0.000 0.982 228 Q CA 1.496 57.283 55.803 -0.028 0.000 0.838 228 Q CB -0.355 28.412 28.738 0.048 0.000 0.899 228 Q HN 0.373 nan 8.270 nan 0.000 0.423 229 L N 0.380 121.452 121.223 -0.252 0.000 2.017 229 L HA -0.137 4.206 4.340 0.005 0.000 0.208 229 L C -0.667 175.666 176.870 -0.896 0.000 1.073 229 L CA 1.429 55.861 54.840 -0.681 0.000 0.745 229 L CB -1.517 40.241 42.059 -0.502 0.000 0.894 229 L HN 0.249 nan 8.230 nan 0.000 0.432 230 P HA -0.220 nan 4.420 nan 0.000 0.215 230 P C 1.388 178.585 177.300 -0.171 0.000 1.157 230 P CA 1.327 64.423 63.100 -0.007 0.000 0.874 230 P CB 0.056 31.849 31.700 0.154 0.000 0.790 231 K N 0.081 120.371 120.400 -0.182 0.000 2.009 231 K HA -0.149 4.174 4.320 0.005 0.000 0.210 231 K C 1.999 178.476 176.600 -0.205 0.000 1.049 231 K CA 1.538 57.727 56.287 -0.164 0.000 0.929 231 K CB -1.268 31.172 32.500 -0.100 0.000 0.714 231 K HN 0.007 nan 8.250 nan 0.000 0.440 232 I N 0.023 120.340 120.570 -0.422 0.000 2.118 232 I HA -0.308 3.865 4.170 0.005 0.000 0.241 232 I C 1.873 177.892 176.117 -0.163 0.000 1.070 232 I CA 1.455 62.358 61.300 -0.663 0.000 1.327 232 I CB -0.370 37.184 38.000 -0.744 0.000 1.034 232 I HN 0.099 nan 8.210 nan 0.000 0.405 233 F N 0.864 120.767 119.950 -0.079 0.000 2.234 233 F HA -0.179 4.351 4.527 0.005 0.000 0.299 233 F C 2.942 178.624 175.800 -0.197 0.000 1.087 233 F CA 1.165 59.176 58.000 0.019 0.000 1.340 233 F CB -1.776 37.303 39.000 0.132 0.000 1.031 233 F HN 0.177 nan 8.300 nan 0.000 0.500 234 S N -0.297 115.125 115.700 -0.463 0.000 2.469 234 S HA -0.120 4.353 4.470 0.005 0.000 0.238 234 S C 1.766 176.153 174.600 -0.355 0.000 0.998 234 S CA 1.175 58.772 58.200 -1.005 0.000 0.957 234 S CB -0.728 61.914 63.200 -0.930 0.000 0.764 234 S HN 0.434 nan 8.310 nan 0.000 0.514 235 I N -0.564 119.950 120.570 -0.094 0.000 3.443 235 I HA 0.283 4.456 4.170 0.005 0.000 0.277 235 I C 1.720 177.841 176.117 0.007 0.000 1.169 235 I CA 0.328 61.627 61.300 -0.002 0.000 1.419 235 I CB 0.200 38.295 38.000 0.157 0.000 1.331 235 I HN 0.197 nan 8.210 nan 0.000 0.458 236 L N 0.644 121.952 121.223 0.141 0.000 2.607 236 L HA 0.366 4.709 4.340 0.005 0.000 0.228 236 L C 0.580 177.620 176.870 0.283 0.000 1.123 236 L CA -0.039 54.883 54.840 0.137 0.000 0.890 236 L CB -0.120 42.049 42.059 0.184 0.000 1.103 236 L HN 0.375 nan 8.230 nan 0.000 0.468 237 G N 0.137 109.105 108.800 0.280 0.000 2.716 237 G HA2 -0.204 3.759 3.960 0.005 0.000 0.686 237 G HA3 -0.204 3.759 3.960 0.005 0.000 0.686 237 G C -0.243 174.814 174.900 0.262 0.000 1.337 237 G CA -0.760 44.514 45.100 0.290 0.000 0.829 237 G HN -0.026 nan 8.290 nan 0.000 0.599 238 T N 4.596 119.224 114.554 0.124 0.000 2.870 238 T HA 0.510 4.863 4.350 0.005 0.000 0.300 238 T C -1.302 173.153 174.700 -0.408 0.000 0.989 238 T CA 0.044 61.940 62.100 -0.339 0.000 1.139 238 T CB 1.205 69.991 68.868 -0.136 0.000 0.920 238 T HN 0.663 nan 8.240 nan 0.000 0.537 239 P HA 0.158 nan 4.420 nan 0.000 0.272 239 P C -0.748 176.408 177.300 -0.240 0.000 1.223 239 P CA -0.544 62.253 63.100 -0.506 0.000 0.784 239 P CB 0.472 31.779 31.700 -0.655 0.000 0.923 240 N N 0.879 119.519 118.700 -0.100 0.000 2.269 240 N HA 0.409 5.151 4.740 0.005 0.000 0.304 240 N C -2.298 173.157 175.510 -0.092 0.000 1.072 240 N CA -2.030 50.990 53.050 -0.050 0.000 0.802 240 N CB 1.807 40.300 38.487 0.010 0.000 1.348 240 N HN -0.008 nan 8.380 nan 0.000 0.484 241 P HA -0.156 nan 4.420 nan 0.000 0.218 241 P C 1.321 178.584 177.300 -0.061 0.000 1.148 241 P CA 0.812 63.818 63.100 -0.158 0.000 0.822 241 P CB 0.219 31.868 31.700 -0.085 0.000 0.784 242 R N -0.358 120.135 120.500 -0.011 0.000 2.080 242 R HA -0.111 4.232 4.340 0.005 0.000 0.236 242 R C 2.444 178.767 176.300 0.038 0.000 1.137 242 R CA 1.803 57.911 56.100 0.014 0.000 0.943 242 R CB -1.852 28.461 30.300 0.022 0.000 0.846 242 R HN 0.400 nan 8.270 nan 0.000 0.431 243 E N -2.050 118.188 120.200 0.063 0.000 2.076 243 E HA -0.041 4.312 4.350 0.005 0.000 0.190 243 E C 0.476 177.182 176.600 0.176 0.000 0.979 243 E CA 0.751 57.214 56.400 0.104 0.000 0.807 243 E CB -0.118 29.650 29.700 0.113 0.000 0.761 243 E HN 0.692 nan 8.360 nan 0.000 0.454 244 W N 1.668 122.924 121.300 -0.072 0.000 2.406 244 W HA 0.476 5.138 4.660 0.004 0.000 0.308 244 W C -2.843 173.580 176.519 -0.160 0.000 0.965 244 W CA -3.363 53.920 57.345 -0.102 0.000 1.589 244 W CB 1.186 30.576 29.460 -0.116 0.000 1.417 244 W HN 0.078 nan 8.180 nan 0.000 0.415 245 P HA -0.137 nan 4.420 nan 0.000 0.239 245 P C 0.736 177.826 177.300 -0.349 0.000 1.184 245 P CA 1.609 64.602 63.100 -0.177 0.000 0.760 245 P CB 0.324 31.991 31.700 -0.056 0.000 0.884 246 Q N -1.478 117.974 119.800 -0.579 0.000 2.217 246 Q HA 0.080 4.423 4.340 0.005 0.000 0.217 246 Q C 1.671 177.130 176.000 -0.903 0.000 0.844 246 Q CA 0.193 55.674 55.803 -0.538 0.000 0.957 246 Q CB -0.052 28.575 28.738 -0.185 0.000 1.127 246 Q HN 0.158 nan 8.270 nan 0.000 0.503 247 V N 0.021 118.960 119.914 -1.624 0.000 2.282 247 V HA -0.339 3.784 4.120 0.005 0.000 0.249 247 V C 2.105 177.517 176.094 -1.136 0.000 1.057 247 V CA 1.925 63.221 62.300 -1.675 0.000 1.032 247 V CB -1.062 29.411 31.823 -2.250 0.000 0.645 247 V HN 0.258 nan 8.190 nan 0.000 0.447 248 Q N -0.012 119.229 119.800 -0.931 0.000 2.197 248 Q HA -0.215 4.128 4.340 0.005 0.000 0.207 248 Q C 2.110 178.032 176.000 -0.130 0.000 0.984 248 Q CA 1.708 57.300 55.803 -0.351 0.000 0.869 248 Q CB -0.226 28.414 28.738 -0.164 0.000 0.906 248 Q HN 0.674 nan 8.270 nan 0.000 0.426 249 E N -0.002 120.068 120.200 -0.216 0.000 2.502 249 E HA 0.046 4.399 4.350 0.005 0.000 0.194 249 E C -0.098 176.461 176.600 -0.068 0.000 1.062 249 E CA 0.264 56.601 56.400 -0.105 0.000 0.867 249 E CB 0.168 29.807 29.700 -0.103 0.000 0.888 249 E HN 0.361 nan 8.360 nan 0.000 0.510 250 L N 1.425 122.597 121.223 -0.085 0.000 2.289 250 L HA 0.184 4.527 4.340 0.005 0.000 0.285 250 L C -1.454 175.469 176.870 0.089 0.000 1.049 250 L CA -1.910 52.923 54.840 -0.012 0.000 0.804 250 L CB 1.149 43.171 42.059 -0.062 0.000 1.195 250 L HN -0.234 nan 8.230 nan 0.000 0.428 251 P HA -0.213 nan 4.420 nan 0.000 0.217 251 P C 1.341 178.706 177.300 0.109 0.000 1.148 251 P CA 1.130 64.278 63.100 0.079 0.000 0.834 251 P CB 0.316 32.050 31.700 0.058 0.000 0.783 252 L N -2.167 119.150 121.223 0.156 0.000 2.567 252 L HA 0.062 4.405 4.340 0.005 0.000 0.225 252 L C 1.607 178.655 176.870 0.298 0.000 1.119 252 L CA 0.685 55.641 54.840 0.193 0.000 0.871 252 L CB -0.612 41.574 42.059 0.213 0.000 1.036 252 L HN 0.184 nan 8.230 nan 0.000 0.459 253 W N 1.261 122.621 121.300 0.100 0.000 2.494 253 W HA -0.126 4.536 4.660 0.004 0.000 0.286 253 W C 1.784 178.331 176.519 0.048 0.000 1.218 253 W CA 0.630 58.042 57.345 0.111 0.000 1.313 253 W CB 0.240 29.682 29.460 -0.030 0.000 1.105 253 W HN 0.101 nan 8.180 nan 0.000 0.561 254 K N 0.081 120.572 120.400 0.152 0.000 2.217 254 K HA -0.195 4.128 4.320 0.005 0.000 0.202 254 K C 1.755 178.330 176.600 -0.042 0.000 1.051 254 K CA 1.133 57.440 56.287 0.035 0.000 0.952 254 K CB -0.223 32.315 32.500 0.064 0.000 0.736 254 K HN -0.045 nan 8.250 nan 0.000 0.453 255 Q N 1.026 120.811 119.800 -0.024 0.000 2.360 255 Q HA 0.130 4.473 4.340 0.005 0.000 0.202 255 Q C -0.565 175.360 176.000 -0.124 0.000 0.915 255 Q CA 0.216 55.986 55.803 -0.054 0.000 0.943 255 Q CB 0.495 29.224 28.738 -0.016 0.000 1.064 255 Q HN 0.014 nan 8.270 nan 0.000 0.511 256 R N -0.889 119.492 120.500 -0.198 0.000 2.594 256 R HA 0.390 4.733 4.340 0.005 0.000 0.265 256 R C -1.447 174.524 176.300 -0.550 0.000 1.070 256 R CA -0.119 55.754 56.100 -0.378 0.000 0.909 256 R CB 1.285 31.310 30.300 -0.459 0.000 1.243 256 R HN 0.144 nan 8.270 nan 0.000 0.455 257 T N 0.317 114.530 114.554 -0.569 0.000 2.902 257 T HA 0.642 4.995 4.350 0.005 0.000 0.283 257 T C -0.671 173.652 174.700 -0.629 0.000 1.009 257 T CA -0.414 61.363 62.100 -0.537 0.000 1.051 257 T CB 0.705 69.366 68.868 -0.344 0.000 0.999 257 T HN 0.232 nan 8.240 nan 0.000 0.474 258 F N 1.019 120.804 119.950 -0.276 0.000 2.508 258 F HA 0.447 4.977 4.527 0.004 0.000 0.325 258 F C 0.705 176.444 175.800 -0.101 0.000 1.090 258 F CA -1.087 56.863 58.000 -0.083 0.000 0.945 258 F CB 2.132 41.172 39.000 0.068 0.000 1.156 258 F HN 0.644 nan 8.300 nan 0.000 0.463 259 Q N 1.690 121.547 119.800 0.096 0.000 2.315 259 Q HA 0.185 4.528 4.340 0.005 0.000 0.289 259 Q C -0.983 174.843 176.000 -0.291 0.000 1.044 259 Q CA -0.087 55.619 55.803 -0.162 0.000 0.920 259 Q CB 0.849 29.428 28.738 -0.265 0.000 1.214 259 Q HN 0.530 nan 8.270 nan 0.000 0.392 260 V N 6.274 125.976 119.914 -0.354 0.000 2.385 260 V HA 0.265 4.388 4.120 0.005 0.000 0.269 260 V C -0.458 175.416 176.094 -0.367 0.000 1.043 260 V CA -0.031 62.124 62.300 -0.241 0.000 0.906 260 V CB -0.113 31.636 31.823 -0.123 0.000 0.995 260 V HN 0.548 nan 8.190 nan 0.000 0.467 261 F N 2.292 122.275 119.950 0.055 0.000 2.507 261 F HA 0.542 5.072 4.527 0.005 0.000 0.327 261 F C 0.726 176.553 175.800 0.044 0.000 1.068 261 F CA -0.837 57.199 58.000 0.061 0.000 0.965 261 F CB 1.368 40.429 39.000 0.103 0.000 1.192 261 F HN 0.394 nan 8.300 nan 0.000 0.476 262 E N 0.548 120.891 120.200 0.238 0.000 2.280 262 E HA 0.202 4.555 4.350 0.005 0.000 0.264 262 E C -0.641 176.034 176.600 0.126 0.000 1.064 262 E CA -1.042 55.442 56.400 0.141 0.000 0.900 262 E CB 1.083 30.834 29.700 0.084 0.000 1.123 262 E HN 0.367 nan 8.360 nan 0.000 0.418 263 K N 1.838 122.273 120.400 0.059 0.000 2.350 263 K HA 0.034 4.357 4.320 0.005 0.000 0.279 263 K C -0.519 176.031 176.600 -0.085 0.000 1.027 263 K CA -0.104 56.167 56.287 -0.027 0.000 0.969 263 K CB 0.504 32.950 32.500 -0.091 0.000 0.954 263 K HN 0.269 nan 8.250 nan 0.000 0.474 264 K N 5.811 126.128 120.400 -0.139 0.000 2.322 264 K HA 0.159 4.482 4.320 0.005 0.000 0.283 264 K C -2.225 174.221 176.600 -0.256 0.000 1.042 264 K CA -1.661 54.535 56.287 -0.151 0.000 0.958 264 K CB 0.659 33.078 32.500 -0.136 0.000 0.984 264 K HN 0.531 nan 8.250 nan 0.000 0.473 265 P HA -0.131 nan 4.420 nan 0.000 0.265 265 P C 0.066 177.282 177.300 -0.140 0.000 1.187 265 P CA 0.237 63.248 63.100 -0.149 0.000 0.766 265 P CB 0.357 32.033 31.700 -0.040 0.000 0.820 266 W N 1.605 122.887 121.300 -0.031 0.000 2.359 266 W HA -0.155 4.507 4.660 0.004 0.000 0.275 266 W C 2.555 179.041 176.519 -0.055 0.000 1.217 266 W CA 0.869 58.179 57.345 -0.058 0.000 1.196 266 W CB -0.817 28.608 29.460 -0.059 0.000 1.129 266 W HN 0.317 nan 8.180 nan 0.000 0.566 267 S N -0.301 115.491 115.700 0.154 0.000 2.399 267 S HA -0.178 4.295 4.470 0.005 0.000 0.231 267 S C 1.977 176.603 174.600 0.044 0.000 1.022 267 S CA 1.735 59.987 58.200 0.086 0.000 0.983 267 S CB -0.349 62.886 63.200 0.057 0.000 0.803 267 S HN 0.370 nan 8.310 nan 0.000 0.480 268 S N 0.161 115.871 115.700 0.016 0.000 2.492 268 S HA 0.252 4.725 4.470 0.005 0.000 0.218 268 S C 1.654 176.236 174.600 -0.029 0.000 1.016 268 S CA -0.111 58.081 58.200 -0.013 0.000 0.916 268 S CB -0.353 62.829 63.200 -0.029 0.000 0.791 268 S HN 0.434 nan 8.310 nan 0.000 0.513 269 I N 1.978 122.536 120.570 -0.020 0.000 2.233 269 I HA 0.130 4.303 4.170 0.005 0.000 0.243 269 I C 0.926 177.015 176.117 -0.046 0.000 1.093 269 I CA 1.022 62.298 61.300 -0.040 0.000 1.380 269 I CB -0.097 37.898 38.000 -0.009 0.000 1.067 269 I HN 0.373 nan 8.210 nan 0.000 0.413 270 I N -1.274 119.298 120.570 0.003 0.000 2.782 270 I HA 0.437 4.610 4.170 0.005 0.000 0.279 270 I C -2.852 173.267 176.117 0.003 0.000 1.247 270 I CA -2.054 59.206 61.300 -0.067 0.000 1.062 270 I CB 0.491 38.369 38.000 -0.203 0.000 1.421 270 I HN -0.235 nan 8.210 nan 0.000 0.558 271 P HA 0.199 nan 4.420 nan 0.000 0.267 271 P C 1.144 178.476 177.300 0.053 0.000 1.209 271 P CA 0.859 63.975 63.100 0.027 0.000 0.763 271 P CB 0.936 32.640 31.700 0.007 0.000 0.816 272 G N 2.180 111.019 108.800 0.064 0.000 2.162 272 G HA2 -0.296 3.667 3.960 0.005 0.000 0.260 272 G HA3 -0.296 3.667 3.960 0.005 0.000 0.260 272 G C 0.006 174.970 174.900 0.108 0.000 0.976 272 G CA -0.467 44.673 45.100 0.066 0.000 0.655 272 G HN 0.515 nan 8.290 nan 0.000 0.533 273 F N 1.659 121.574 119.950 -0.059 0.000 2.389 273 F HA 0.466 4.997 4.527 0.005 0.000 0.337 273 F C 1.802 177.560 175.800 -0.069 0.000 1.112 273 F CA -0.291 57.661 58.000 -0.081 0.000 1.192 273 F CB 0.557 39.462 39.000 -0.159 0.000 1.185 273 F HN 0.571 nan 8.300 nan 0.000 0.552 274 C N 4.557 123.443 119.300 -0.690 0.000 2.657 274 C HA 0.130 4.593 4.460 0.005 0.000 0.420 274 C C 1.588 176.412 174.990 -0.277 0.000 1.323 274 C CA -0.752 58.015 59.018 -0.418 0.000 1.894 274 C CB 0.819 28.313 27.740 -0.410 0.000 2.681 274 C HN 1.009 nan 8.230 nan 0.000 0.613 275 Q N 1.646 121.362 119.800 -0.139 0.000 2.077 275 Q HA -0.179 4.164 4.340 0.005 0.000 0.206 275 Q C 1.943 177.899 176.000 -0.073 0.000 0.989 275 Q CA 2.580 58.333 55.803 -0.084 0.000 0.853 275 Q CB -0.454 28.258 28.738 -0.043 0.000 0.907 275 Q HN 0.933 nan 8.270 nan 0.000 0.418 276 E N -0.981 119.200 120.200 -0.031 0.000 2.097 276 E HA -0.138 4.215 4.350 0.005 0.000 0.196 276 E C 1.733 178.329 176.600 -0.007 0.000 1.000 276 E CA 1.506 57.959 56.400 0.089 0.000 0.804 276 E CB -0.832 28.964 29.700 0.160 0.000 0.740 276 E HN 0.557 nan 8.360 nan 0.000 0.454 277 G N 0.392 109.093 108.800 -0.165 0.000 2.421 277 G HA2 -0.235 3.728 3.960 0.005 0.000 0.216 277 G HA3 -0.235 3.728 3.960 0.005 0.000 0.216 277 G C 1.619 176.363 174.900 -0.261 0.000 1.171 277 G CA 0.930 45.846 45.100 -0.306 0.000 0.775 277 G HN 0.227 nan 8.290 nan 0.000 0.543 278 I N 0.920 121.352 120.570 -0.230 0.000 2.163 278 I HA -0.202 3.971 4.170 0.005 0.000 0.243 278 I C 2.430 178.218 176.117 -0.549 0.000 1.085 278 I CA 1.800 62.813 61.300 -0.478 0.000 1.347 278 I CB -0.404 37.384 38.000 -0.353 0.000 1.044 278 I HN 0.202 nan 8.210 nan 0.000 0.408 279 D N 0.934 121.163 120.400 -0.284 0.000 2.106 279 D HA -0.243 4.400 4.640 0.005 0.000 0.191 279 D C 2.075 178.243 176.300 -0.219 0.000 0.997 279 D CA 1.295 55.205 54.000 -0.150 0.000 0.834 279 D CB 0.038 40.884 40.800 0.076 0.000 0.956 279 D HN 0.127 nan 8.370 nan 0.000 0.448 280 L N 0.151 121.119 121.223 -0.425 0.000 1.994 280 L HA -0.063 4.280 4.340 0.005 0.000 0.208 280 L C 2.137 178.841 176.870 -0.277 0.000 1.071 280 L CA 1.492 55.989 54.840 -0.572 0.000 0.745 280 L CB -1.072 40.465 42.059 -0.869 0.000 0.892 280 L HN 0.272 nan 8.230 nan 0.000 0.431 281 L N -0.578 120.472 121.223 -0.289 0.000 2.042 281 L HA -0.201 4.142 4.340 0.005 0.000 0.210 281 L C 2.745 179.370 176.870 -0.409 0.000 1.076 281 L CA 2.214 56.837 54.840 -0.361 0.000 0.749 281 L CB -0.909 40.670 42.059 -0.800 0.000 0.893 281 L HN 0.613 nan 8.230 nan 0.000 0.432 282 S N -1.294 114.090 115.700 -0.528 0.000 2.402 282 S HA -0.153 4.320 4.470 0.005 0.000 0.229 282 S C 1.837 176.403 174.600 -0.056 0.000 1.021 282 S CA 1.114 59.176 58.200 -0.230 0.000 0.974 282 S CB -0.823 62.280 63.200 -0.162 0.000 0.800 282 S HN 0.586 nan 8.310 nan 0.000 0.484 283 N N 1.117 119.765 118.700 -0.087 0.000 2.396 283 N HA 0.133 4.876 4.740 0.005 0.000 0.180 283 N C 1.544 177.039 175.510 -0.026 0.000 1.028 283 N CA 1.098 54.131 53.050 -0.029 0.000 0.893 283 N CB -0.299 38.185 38.487 -0.005 0.000 0.967 283 N HN 0.529 nan 8.380 nan 0.000 0.440 284 M N -0.453 119.110 119.600 -0.061 0.000 2.447 284 M HA 0.004 4.487 4.480 0.005 0.000 0.264 284 M C 0.588 176.855 176.300 -0.055 0.000 1.095 284 M CA 0.701 55.976 55.300 -0.042 0.000 1.125 284 M CB 0.354 32.920 32.600 -0.057 0.000 1.389 284 M HN -0.056 nan 8.290 nan 0.000 0.459 285 L N -0.355 120.812 121.223 -0.095 0.000 2.808 285 L HA 0.152 4.494 4.340 0.005 0.000 0.246 285 L C 0.593 177.435 176.870 -0.046 0.000 1.153 285 L CA -0.179 54.555 54.840 -0.176 0.000 0.956 285 L CB -0.695 41.240 42.059 -0.207 0.000 1.270 285 L HN 0.352 nan 8.230 nan 0.000 0.528 286 C N -2.409 116.869 119.300 -0.037 0.000 2.657 286 C HA 0.226 4.689 4.460 0.005 0.000 0.404 286 C C 1.944 176.832 174.990 -0.170 0.000 1.291 286 C CA -0.757 58.178 59.018 -0.138 0.000 2.218 286 C CB -0.409 27.293 27.740 -0.063 0.000 2.687 286 C HN 0.350 nan 8.230 nan 0.000 0.634 287 F N -0.137 119.725 119.950 -0.146 0.000 2.325 287 F HA 0.080 4.610 4.527 0.004 0.000 0.299 287 F C 1.660 176.789 175.800 -1.118 0.000 1.090 287 F CA 1.337 59.037 58.000 -0.499 0.000 1.392 287 F CB -0.456 38.267 39.000 -0.461 0.000 1.053 287 F HN 0.630 nan 8.300 nan 0.000 0.521 288 D N 1.188 121.104 120.400 -0.806 0.000 2.352 288 D HA 0.103 4.746 4.640 0.005 0.000 0.245 288 D C -1.887 174.187 176.300 -0.377 0.000 1.224 288 D CA -2.324 51.122 54.000 -0.922 0.000 0.879 288 D CB 1.168 41.605 40.800 -0.605 0.000 1.057 288 D HN -0.031 nan 8.370 nan 0.000 0.491 289 P HA -0.093 nan 4.420 nan 0.000 0.221 289 P C 0.660 177.939 177.300 -0.035 0.000 1.145 289 P CA 0.699 63.750 63.100 -0.082 0.000 0.795 289 P CB 0.354 32.047 31.700 -0.012 0.000 0.775 290 N N -0.825 117.856 118.700 -0.032 0.000 2.457 290 N HA -0.028 4.715 4.740 0.005 0.000 0.180 290 N C 1.284 176.790 175.510 -0.007 0.000 1.050 290 N CA 0.830 53.880 53.050 0.001 0.000 0.906 290 N CB -0.135 38.368 38.487 0.027 0.000 0.968 290 N HN 0.272 nan 8.380 nan 0.000 0.445 291 K N -0.060 120.318 120.400 -0.036 0.000 2.348 291 K HA 0.145 4.468 4.320 0.005 0.000 0.194 291 K C 0.671 177.266 176.600 -0.008 0.000 1.052 291 K CA -0.260 56.015 56.287 -0.020 0.000 1.004 291 K CB 0.763 33.241 32.500 -0.037 0.000 0.873 291 K HN -0.013 nan 8.250 nan 0.000 0.523 292 R N 1.994 122.485 120.500 -0.014 0.000 2.570 292 R HA 0.075 4.418 4.340 0.005 0.000 0.277 292 R C -0.177 176.142 176.300 0.032 0.000 1.039 292 R CA -0.001 56.108 56.100 0.014 0.000 1.065 292 R CB 0.249 30.569 30.300 0.033 0.000 0.964 292 R HN 0.080 nan 8.270 nan 0.000 0.428 293 I N 3.056 123.650 120.570 0.040 0.000 2.754 293 I HA -0.049 4.124 4.170 0.005 0.000 0.285 293 I C 0.258 176.412 176.117 0.062 0.000 1.166 293 I CA 0.421 61.752 61.300 0.053 0.000 1.417 293 I CB 0.869 38.904 38.000 0.058 0.000 1.382 293 I HN 0.807 nan 8.210 nan 0.000 0.588 294 S N 5.699 121.439 115.700 0.067 0.000 2.617 294 S HA 0.403 4.876 4.470 0.005 0.000 0.269 294 S C 1.062 175.707 174.600 0.075 0.000 1.292 294 S CA -0.214 58.034 58.200 0.080 0.000 1.010 294 S CB 1.682 64.925 63.200 0.072 0.000 0.944 294 S HN 0.825 nan 8.310 nan 0.000 0.536 295 A N 2.196 125.063 122.820 0.079 0.000 1.892 295 A HA -0.170 4.152 4.320 0.005 0.000 0.218 295 A C 2.287 179.872 177.584 0.001 0.000 1.188 295 A CA 2.067 54.112 52.037 0.013 0.000 0.631 295 A CB -1.012 17.956 19.000 -0.053 0.000 0.822 295 A HN 0.872 nan 8.150 nan 0.000 0.447 296 R N 0.040 120.551 120.500 0.019 0.000 2.070 296 R HA -0.123 4.220 4.340 0.005 0.000 0.233 296 R C 1.646 177.979 176.300 0.054 0.000 1.137 296 R CA 2.009 58.120 56.100 0.018 0.000 0.945 296 R CB -0.725 29.591 30.300 0.028 0.000 0.845 296 R HN 0.523 nan 8.270 nan 0.000 0.430 297 D N -0.180 120.263 120.400 0.072 0.000 2.149 297 D HA -0.144 4.498 4.640 0.005 0.000 0.198 297 D C 1.627 178.021 176.300 0.157 0.000 0.990 297 D CA 1.695 55.756 54.000 0.100 0.000 0.839 297 D CB -0.349 40.504 40.800 0.089 0.000 0.948 297 D HN 0.386 nan 8.370 nan 0.000 0.460 298 A N 0.327 123.236 122.820 0.149 0.000 1.972 298 A HA -0.136 4.187 4.320 0.005 0.000 0.219 298 A C 2.209 180.013 177.584 0.367 0.000 1.169 298 A CA 1.131 53.297 52.037 0.215 0.000 0.635 298 A CB -0.536 18.540 19.000 0.125 0.000 0.810 298 A HN 0.178 nan 8.150 nan 0.000 0.446 299 M N 0.001 119.723 119.600 0.204 0.000 2.358 299 M HA -0.095 4.388 4.480 0.005 0.000 0.264 299 M C 0.758 177.263 176.300 0.342 0.000 1.064 299 M CA 0.871 56.270 55.300 0.166 0.000 1.093 299 M CB -0.189 32.359 32.600 -0.086 0.000 1.401 299 M HN 0.342 nan 8.290 nan 0.000 0.440 300 N N -1.191 117.682 118.700 0.287 0.000 2.280 300 N HA -0.002 4.741 4.740 0.005 0.000 0.192 300 N C 0.105 175.768 175.510 0.255 0.000 1.109 300 N CA 0.142 53.334 53.050 0.235 0.000 0.855 300 N CB -0.121 38.448 38.487 0.137 0.000 0.974 300 N HN 0.361 nan 8.380 nan 0.000 0.482 301 H N 2.228 121.455 119.070 0.263 0.000 2.897 301 H HA 0.030 4.589 4.556 0.005 0.000 0.347 301 H C -1.410 174.013 175.328 0.158 0.000 1.068 301 H CA -0.655 55.503 56.048 0.183 0.000 1.426 301 H CB 1.515 31.376 29.762 0.165 0.000 1.410 301 H HN -0.092 nan 8.280 nan 0.000 0.597 302 P HA -0.174 nan 4.420 nan 0.000 0.221 302 P C 1.085 178.450 177.300 0.108 0.000 1.145 302 P CA 1.044 64.129 63.100 -0.024 0.000 0.795 302 P CB -0.276 31.342 31.700 -0.137 0.000 0.775 303 Y N -0.710 119.685 120.300 0.158 0.000 2.384 303 Y HA -0.131 4.421 4.550 0.005 0.000 0.289 303 Y C 1.147 176.912 175.900 -0.225 0.000 1.152 303 Y CA 1.337 59.390 58.100 -0.079 0.000 1.258 303 Y CB -0.668 37.669 38.460 -0.207 0.000 0.979 303 Y HN -0.147 nan 8.280 nan 0.000 0.549 304 F N -0.029 119.933 119.950 0.019 0.000 2.639 304 F HA 0.219 4.749 4.527 0.005 0.000 0.300 304 F C 1.802 177.518 175.800 -0.139 0.000 1.109 304 F CA -0.520 57.398 58.000 -0.137 0.000 1.335 304 F CB -0.183 38.824 39.000 0.011 0.000 1.014 304 F HN -0.145 nan 8.300 nan 0.000 0.537 305 K N 0.813 121.229 120.400 0.026 0.000 2.113 305 K HA -0.186 4.137 4.320 0.005 0.000 0.208 305 K C 1.177 177.747 176.600 -0.049 0.000 1.047 305 K CA 1.884 58.165 56.287 -0.010 0.000 0.928 305 K CB -0.248 32.234 32.500 -0.030 0.000 0.716 305 K HN 0.384 nan 8.250 nan 0.000 0.446 306 D N -0.611 119.737 120.400 -0.088 0.000 2.354 306 D HA -0.039 4.604 4.640 0.005 0.000 0.209 306 D C 0.983 177.214 176.300 -0.114 0.000 1.015 306 D CA -0.087 53.854 54.000 -0.099 0.000 0.867 306 D CB -0.154 40.580 40.800 -0.111 0.000 0.933 306 D HN 0.042 nan 8.370 nan 0.000 0.520 307 L N 1.697 122.840 121.223 -0.135 0.000 2.331 307 L HA 0.155 4.498 4.340 0.005 0.000 0.278 307 L C -0.203 176.524 176.870 -0.238 0.000 1.106 307 L CA -0.501 54.219 54.840 -0.199 0.000 0.824 307 L CB 1.149 43.048 42.059 -0.266 0.000 1.142 307 L HN -0.145 nan 8.230 nan 0.000 0.443 308 D N 6.720 127.000 120.400 -0.201 0.000 2.412 308 D HA 0.044 4.687 4.640 0.005 0.000 0.257 308 D C -1.490 174.665 176.300 -0.242 0.000 1.217 308 D CA -1.366 52.532 54.000 -0.169 0.000 0.897 308 D CB 1.132 41.866 40.800 -0.110 0.000 1.132 308 D HN 0.299 nan 8.370 nan 0.000 0.493 309 P HA -0.052 nan 4.420 nan 0.000 0.242 309 P C -0.251 177.049 177.300 0.000 0.000 1.197 309 P CA 0.230 63.255 63.100 -0.125 0.000 0.765 309 P CB 0.213 31.899 31.700 -0.022 0.000 0.936 310 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 310 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 310 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 310 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 310 Q HN 0.000 nan 8.270 nan 0.000 0.481