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 3l0b_1_A DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVIX LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILA NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNMSDTELHD LLPFFEQLSR VDDVYSVLRQ 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 77 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 77 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 78 Y N 1.424 121.728 120.300 0.008 0.000 2.357 78 Y HA 0.045 4.596 4.550 0.002 0.000 0.340 78 Y C 1.682 177.574 175.900 -0.013 0.000 1.260 78 Y CA 0.367 58.469 58.100 0.004 0.000 1.425 78 Y CB 0.535 38.996 38.460 0.001 0.000 1.326 78 Y HN 0.637 nan 8.280 nan 0.000 0.580 79 L N 0.779 122.098 121.223 0.160 0.000 2.201 79 L HA -0.080 4.262 4.340 0.002 0.000 0.212 79 L C 0.071 176.931 176.870 -0.017 0.000 1.105 79 L CA 0.940 55.792 54.840 0.021 0.000 0.775 79 L CB -0.281 41.740 42.059 -0.063 0.000 0.913 79 L HN 0.405 nan 8.230 nan 0.000 0.440 80 L N -0.131 121.099 121.223 0.012 0.000 2.331 80 L HA 0.406 4.747 4.340 0.002 0.000 0.275 80 L C -1.977 174.899 176.870 0.010 0.000 1.022 80 L CA -2.086 52.740 54.840 -0.023 0.000 0.812 80 L CB 0.990 43.016 42.059 -0.056 0.000 1.257 80 L HN -0.159 nan 8.230 nan 0.000 0.435 81 P HA 0.085 nan 4.420 nan 0.000 0.273 81 P C -0.616 176.676 177.300 -0.012 0.000 1.250 81 P CA -0.508 62.596 63.100 0.007 0.000 0.793 81 P CB 0.548 32.248 31.700 0.001 0.000 1.011 82 E N -0.390 119.804 120.200 -0.009 0.000 2.534 82 E HA 0.155 4.507 4.350 0.002 0.000 0.264 82 E C 0.277 176.861 176.600 -0.026 0.000 0.981 82 E CA -0.113 56.272 56.400 -0.025 0.000 0.948 82 E CB 0.198 29.890 29.700 -0.014 0.000 0.934 82 E HN 0.471 nan 8.360 nan 0.000 0.459 83 A N 4.577 127.377 122.820 -0.034 0.000 2.511 83 A HA 0.011 4.332 4.320 0.002 0.000 0.242 83 A C 0.185 177.757 177.584 -0.020 0.000 1.069 83 A CA -0.146 51.874 52.037 -0.027 0.000 0.763 83 A CB 0.316 19.298 19.000 -0.031 0.000 1.001 83 A HN 0.415 nan 8.150 nan 0.000 0.498 84 K N 1.665 122.056 120.400 -0.015 0.000 2.286 84 K HA 0.172 4.493 4.320 0.002 0.000 0.256 84 K C 1.561 178.152 176.600 -0.016 0.000 0.999 84 K CA 0.460 56.739 56.287 -0.013 0.000 0.908 84 K CB 0.236 32.730 32.500 -0.010 0.000 0.981 84 K HN 0.745 nan 8.250 nan 0.000 0.500 85 A N 1.858 124.669 122.820 -0.015 0.000 1.917 85 A HA -0.237 4.084 4.320 0.002 0.000 0.219 85 A C 1.942 179.513 177.584 -0.020 0.000 1.182 85 A CA 1.915 53.942 52.037 -0.017 0.000 0.633 85 A CB -0.533 18.458 19.000 -0.015 0.000 0.819 85 A HN 0.810 nan 8.150 nan 0.000 0.448 86 Q N -1.196 118.592 119.800 -0.020 0.000 2.488 86 Q HA -0.100 4.242 4.340 0.002 0.000 0.211 86 Q C 0.017 176.000 176.000 -0.028 0.000 0.967 86 Q CA 1.439 57.227 55.803 -0.025 0.000 0.926 86 Q CB -0.176 28.548 28.738 -0.024 0.000 0.992 86 Q HN 0.619 nan 8.270 nan 0.000 0.506 87 D N 0.785 121.171 120.400 -0.023 0.000 2.455 87 D HA -0.006 4.635 4.640 0.002 0.000 0.228 87 D C 1.775 178.063 176.300 -0.020 0.000 1.070 87 D CA 1.042 55.030 54.000 -0.020 0.000 0.881 87 D CB 0.369 41.162 40.800 -0.012 0.000 1.087 87 D HN 0.354 nan 8.370 nan 0.000 0.498 88 S N 0.539 116.226 115.700 -0.023 0.000 2.474 88 S HA -0.104 4.367 4.470 0.002 0.000 0.235 88 S C 1.215 175.799 174.600 -0.025 0.000 0.997 88 S CA 0.800 58.985 58.200 -0.025 0.000 0.949 88 S CB -0.018 63.166 63.200 -0.026 0.000 0.766 88 S HN 0.021 nan 8.310 nan 0.000 0.517 89 D N 1.595 121.978 120.400 -0.027 0.000 2.347 89 D HA 0.101 4.742 4.640 0.002 0.000 0.213 89 D C 0.455 176.738 176.300 -0.028 0.000 0.985 89 D CA 0.538 54.520 54.000 -0.030 0.000 0.879 89 D CB 0.136 40.914 40.800 -0.036 0.000 0.919 89 D HN 0.591 nan 8.370 nan 0.000 0.526 90 K N 0.752 121.139 120.400 -0.021 0.000 2.098 90 K HA 0.373 4.694 4.320 0.002 0.000 0.257 90 K C 0.427 177.056 176.600 0.047 0.000 0.999 90 K CA -0.743 55.542 56.287 -0.004 0.000 0.924 90 K CB 1.749 34.241 32.500 -0.013 0.000 1.028 90 K HN -0.138 nan 8.250 nan 0.000 0.466 91 I N 1.134 121.783 120.570 0.131 0.000 2.648 91 I HA -0.093 4.078 4.170 0.002 0.000 0.284 91 I C 0.527 176.745 176.117 0.169 0.000 1.153 91 I CA -0.216 61.186 61.300 0.170 0.000 1.426 91 I CB 0.505 38.663 38.000 0.264 0.000 1.381 91 I HN 0.557 nan 8.210 nan 0.000 0.571 92 C N 7.707 127.021 119.300 0.023 0.000 2.499 92 C HA 0.499 4.960 4.460 0.002 0.000 0.386 92 C C 0.090 175.004 174.990 -0.127 0.000 1.293 92 C CA -0.334 58.669 59.018 -0.024 0.000 1.884 92 C CB -0.480 27.234 27.740 -0.042 0.000 2.509 92 C HN 0.518 nan 8.230 nan 0.000 0.566 93 V N 7.400 127.208 119.914 -0.177 0.000 2.409 93 V HA 0.385 4.506 4.120 0.002 0.000 0.291 93 V C -0.047 175.986 176.094 -0.100 0.000 1.020 93 V CA -0.499 61.635 62.300 -0.278 0.000 0.848 93 V CB 1.544 32.984 31.823 -0.637 0.000 0.990 93 V HN 0.700 nan 8.190 nan 0.000 0.430 94 V N 6.937 126.825 119.914 -0.043 0.000 2.383 94 V HA 0.512 4.633 4.120 0.002 0.000 0.275 94 V C 0.034 176.168 176.094 0.067 0.000 1.036 94 V CA 0.038 62.372 62.300 0.057 0.000 0.889 94 V CB 1.295 33.194 31.823 0.127 0.000 0.985 94 V HN 0.671 nan 8.190 nan 0.000 0.459 98 D N 1.883 122.384 120.400 0.168 0.000 2.308 98 D HA 0.346 4.987 4.640 0.002 0.000 0.251 98 D C 0.224 176.607 176.300 0.140 0.000 1.127 98 D CA 0.593 54.710 54.000 0.196 0.000 0.876 98 D CB 1.581 42.500 40.800 0.198 0.000 1.176 98 D HN 0.329 nan 8.370 nan 0.000 0.446 99 E N -0.068 120.217 120.200 0.142 0.000 3.680 99 E HA -0.224 4.127 4.350 0.002 0.000 0.309 99 E C 0.926 177.551 176.600 0.040 0.000 0.793 99 E CA 1.750 58.139 56.400 -0.018 0.000 1.083 99 E CB -1.251 28.314 29.700 -0.225 0.000 1.548 99 E HN 0.454 nan 8.360 nan 0.000 0.456 100 T N -1.258 113.345 114.554 0.082 0.000 2.988 100 T HA 0.253 4.604 4.350 0.002 0.000 0.240 100 T C 1.677 176.388 174.700 0.018 0.000 1.014 100 T CA 0.993 63.127 62.100 0.057 0.000 1.155 100 T CB 0.149 69.062 68.868 0.076 0.000 0.872 100 T HN 0.096 nan 8.240 nan 0.000 0.440 101 L N 0.926 122.191 121.223 0.071 0.000 2.500 101 L HA 0.382 4.723 4.340 0.002 0.000 0.219 101 L C 0.523 177.430 176.870 0.061 0.000 1.057 101 L CA -0.082 54.787 54.840 0.048 0.000 0.854 101 L CB 0.546 42.706 42.059 0.167 0.000 1.078 101 L HN 0.163 nan 8.230 nan 0.000 0.480 102 V N -3.887 116.141 119.914 0.190 0.000 3.165 102 V HA 0.595 4.716 4.120 0.002 0.000 0.309 102 V C -1.618 174.762 176.094 0.477 0.000 1.267 102 V CA -0.836 61.647 62.300 0.305 0.000 1.067 102 V CB 2.257 34.264 31.823 0.306 0.000 1.082 102 V HN 0.121 nan 8.190 nan 0.000 0.451 103 H N -0.141 119.175 119.070 0.409 0.000 2.877 103 H HA 0.804 5.362 4.556 0.002 0.000 0.347 103 H C -1.060 174.397 175.328 0.215 0.000 1.042 103 H CA 0.109 56.312 56.048 0.258 0.000 1.276 103 H CB 1.944 31.793 29.762 0.144 0.000 1.681 103 H HN 0.927 nan 8.280 nan 0.000 0.521 104 S N 2.887 118.344 115.700 -0.405 0.000 2.537 104 S HA 0.705 5.176 4.470 0.002 0.000 0.301 104 S C -0.910 173.369 174.600 -0.535 0.000 1.092 104 S CA -0.649 57.361 58.200 -0.318 0.000 1.048 104 S CB 1.614 64.717 63.200 -0.162 0.000 1.053 104 S HN 0.633 nan 8.310 nan 0.000 0.501 105 S N 0.328 115.837 115.700 -0.319 0.000 2.579 105 S HA 0.619 5.090 4.470 0.002 0.000 0.272 105 S C -0.616 173.890 174.600 -0.156 0.000 1.141 105 S CA -0.549 57.523 58.200 -0.215 0.000 0.843 105 S CB 0.527 63.675 63.200 -0.085 0.000 1.122 105 S HN 0.522 nan 8.310 nan 0.000 0.468 106 F N 1.512 121.488 119.950 0.043 0.000 2.698 106 F HA 0.368 4.896 4.527 0.002 0.000 0.295 106 F C 1.041 176.890 175.800 0.081 0.000 1.124 106 F CA 0.155 58.214 58.000 0.098 0.000 1.426 106 F CB 0.147 39.153 39.000 0.010 0.000 1.120 106 F HN 0.283 nan 8.300 nan 0.000 0.583 107 K N 2.235 122.725 120.400 0.150 0.000 2.379 107 K HA 0.145 4.466 4.320 0.002 0.000 0.284 107 K C -2.458 173.971 176.600 -0.285 0.000 1.044 107 K CA -1.795 54.481 56.287 -0.019 0.000 0.974 107 K CB -0.100 32.391 32.500 -0.016 0.000 0.962 107 K HN -0.178 nan 8.250 nan 0.000 0.474 108 P HA -0.051 nan 4.420 nan 0.000 0.263 108 P C -0.817 176.095 177.300 -0.645 0.000 1.195 108 P CA -0.077 62.340 63.100 -1.139 0.000 0.762 108 P CB 0.530 31.874 31.700 -0.593 0.000 0.799 109 V N 4.410 123.939 119.914 -0.642 0.000 2.417 109 V HA 0.240 4.361 4.120 0.002 0.000 0.291 109 V C 0.684 176.746 176.094 -0.054 0.000 1.024 109 V CA -0.806 61.392 62.300 -0.171 0.000 0.861 109 V CB 1.356 33.179 31.823 0.001 0.000 0.985 109 V HN 0.559 nan 8.190 nan 0.000 0.436 110 N N 3.752 122.434 118.700 -0.030 0.000 2.479 110 N HA 0.014 4.756 4.740 0.002 0.000 0.257 110 N C 0.626 176.165 175.510 0.048 0.000 1.232 110 N CA -0.008 53.054 53.050 0.019 0.000 0.920 110 N CB 0.158 38.648 38.487 0.005 0.000 1.105 110 N HN 0.801 nan 8.380 nan 0.000 0.444 111 N N 0.946 119.681 118.700 0.059 0.000 2.725 111 N HA -0.222 4.520 4.740 0.002 0.000 0.251 111 N C -1.236 174.306 175.510 0.055 0.000 1.031 111 N CA 0.748 53.828 53.050 0.050 0.000 0.720 111 N CB -1.109 37.398 38.487 0.035 0.000 0.930 111 N HN 0.628 nan 8.380 nan 0.000 0.543 112 A N -0.158 122.715 122.820 0.088 0.000 2.425 112 A HA 0.186 4.507 4.320 0.002 0.000 0.242 112 A C 1.238 178.803 177.584 -0.031 0.000 1.077 112 A CA 0.351 52.434 52.037 0.077 0.000 0.781 112 A CB 0.328 19.432 19.000 0.174 0.000 1.020 112 A HN 0.457 nan 8.150 nan 0.000 0.494 113 D N -0.160 120.144 120.400 -0.160 0.000 2.091 113 D HA 0.033 4.674 4.640 0.002 0.000 0.199 113 D C -0.274 175.707 176.300 -0.531 0.000 0.980 113 D CA 1.694 55.423 54.000 -0.451 0.000 0.831 113 D CB -0.046 40.320 40.800 -0.723 0.000 0.987 113 D HN 0.470 nan 8.370 nan 0.000 0.460 114 F N -0.576 119.407 119.950 0.056 0.000 2.613 114 F HA 0.517 5.045 4.527 0.002 0.000 0.314 114 F C -0.205 175.582 175.800 -0.022 0.000 1.075 114 F CA -1.035 56.974 58.000 0.014 0.000 0.945 114 F CB 1.657 40.662 39.000 0.010 0.000 1.310 114 F HN -0.340 nan 8.300 nan 0.000 0.467 115 I N 4.014 124.660 120.570 0.127 0.000 2.447 115 I HA 0.446 4.617 4.170 0.002 0.000 0.287 115 I C -1.021 175.061 176.117 -0.059 0.000 1.023 115 I CA -0.689 60.549 61.300 -0.102 0.000 1.083 115 I CB 1.771 39.635 38.000 -0.227 0.000 1.245 115 I HN 0.524 nan 8.210 nan 0.000 0.434 116 I N 6.289 126.822 120.570 -0.062 0.000 2.433 116 I HA 0.626 4.797 4.170 0.002 0.000 0.292 116 I C -2.736 173.362 176.117 -0.031 0.000 1.001 116 I CA -2.448 58.834 61.300 -0.030 0.000 1.119 116 I CB 2.335 40.335 38.000 0.001 0.000 1.289 116 I HN 0.223 nan 8.210 nan 0.000 0.438 117 P HA 0.191 nan 4.420 nan 0.000 0.276 117 P C -0.658 176.669 177.300 0.046 0.000 1.264 117 P CA -0.017 63.088 63.100 0.009 0.000 0.769 117 P CB 1.493 33.190 31.700 -0.006 0.000 0.840 118 V N 4.058 124.036 119.914 0.106 0.000 2.417 118 V HA 0.270 4.391 4.120 0.002 0.000 0.291 118 V C 0.599 176.785 176.094 0.154 0.000 1.024 118 V CA -0.729 61.652 62.300 0.135 0.000 0.861 118 V CB 1.617 33.550 31.823 0.184 0.000 0.985 118 V HN 0.513 nan 8.190 nan 0.000 0.436 119 E N 4.597 124.853 120.200 0.095 0.000 2.223 119 E HA 0.469 4.820 4.350 0.002 0.000 0.282 119 E C -1.174 175.491 176.600 0.108 0.000 1.046 119 E CA -0.287 56.158 56.400 0.074 0.000 0.857 119 E CB 0.723 30.440 29.700 0.028 0.000 1.055 119 E HN 0.606 nan 8.360 nan 0.000 0.409 120 I N 4.592 125.252 120.570 0.150 0.000 2.439 120 I HA 0.133 4.304 4.170 0.002 0.000 0.283 120 I C -0.626 175.549 176.117 0.096 0.000 1.023 120 I CA -0.659 60.723 61.300 0.137 0.000 1.100 120 I CB 1.590 39.692 38.000 0.169 0.000 1.238 120 I HN 0.574 nan 8.210 nan 0.000 0.445 121 D N 5.539 125.970 120.400 0.052 0.000 2.697 121 D HA -0.202 4.439 4.640 0.002 0.000 0.238 121 D C 1.181 177.495 176.300 0.024 0.000 1.152 121 D CA 1.445 55.465 54.000 0.032 0.000 0.666 121 D CB -0.743 40.074 40.800 0.029 0.000 1.037 121 D HN 1.180 nan 8.370 nan 0.000 0.423 122 G N -2.102 106.708 108.800 0.016 0.000 2.234 122 G HA2 -0.340 3.621 3.960 0.002 0.000 0.260 122 G HA3 -0.340 3.621 3.960 0.002 0.000 0.260 122 G C 0.397 175.284 174.900 -0.022 0.000 0.987 122 G CA 0.399 45.498 45.100 -0.001 0.000 0.625 122 G HN 0.601 nan 8.290 nan 0.000 0.532 123 V N 1.250 121.146 119.914 -0.031 0.000 2.435 123 V HA 0.595 4.716 4.120 0.002 0.000 0.290 123 V C 0.703 176.657 176.094 -0.234 0.000 1.030 123 V CA -0.831 61.388 62.300 -0.136 0.000 0.881 123 V CB 1.944 33.670 31.823 -0.162 0.000 0.983 123 V HN 0.236 nan 8.190 nan 0.000 0.445 124 V N 5.536 125.308 119.914 -0.237 0.000 2.455 124 V HA 0.299 4.420 4.120 0.002 0.000 0.273 124 V C 0.013 175.898 176.094 -0.350 0.000 1.045 124 V CA -0.310 61.879 62.300 -0.185 0.000 0.976 124 V CB 0.198 31.975 31.823 -0.077 0.000 0.993 124 V HN 0.791 nan 8.190 nan 0.000 0.475 125 H N 3.929 123.067 119.070 0.114 0.000 2.492 125 H HA 0.434 4.991 4.556 0.002 0.000 0.345 125 H C -0.575 174.859 175.328 0.176 0.000 1.136 125 H CA -0.881 55.278 56.048 0.184 0.000 1.202 125 H CB 1.860 31.792 29.762 0.284 0.000 1.524 125 H HN 0.531 nan 8.280 nan 0.000 0.506 126 Q N 1.951 121.907 119.800 0.260 0.000 2.286 126 Q HA 0.242 4.584 4.340 0.002 0.000 0.257 126 Q C -0.217 175.768 176.000 -0.026 0.000 0.941 126 Q CA -0.478 55.339 55.803 0.023 0.000 0.912 126 Q CB 1.992 30.665 28.738 -0.108 0.000 1.192 126 Q HN 0.307 nan 8.270 nan 0.000 0.410 127 V N 4.378 124.172 119.914 -0.200 0.000 2.347 127 V HA 0.224 4.345 4.120 0.002 0.000 0.280 127 V C -0.841 175.107 176.094 -0.244 0.000 1.021 127 V CA -0.733 61.408 62.300 -0.264 0.000 0.847 127 V CB 0.378 32.021 31.823 -0.300 0.000 0.990 127 V HN 0.555 nan 8.190 nan 0.000 0.444 128 Y N 3.860 124.115 120.300 -0.074 0.000 2.383 128 Y HA 0.513 5.064 4.550 0.002 0.000 0.344 128 Y C 0.234 176.133 175.900 -0.001 0.000 0.986 128 Y CA -0.637 57.460 58.100 -0.006 0.000 1.175 128 Y CB 1.277 39.735 38.460 -0.002 0.000 1.152 128 Y HN 0.362 nan 8.280 nan 0.000 0.511 129 V N 5.907 125.918 119.914 0.161 0.000 2.409 129 V HA 0.388 4.509 4.120 0.002 0.000 0.291 129 V C -0.217 175.939 176.094 0.103 0.000 1.020 129 V CA -0.988 61.419 62.300 0.178 0.000 0.848 129 V CB 1.560 33.591 31.823 0.347 0.000 0.990 129 V HN 0.614 nan 8.190 nan 0.000 0.430 130 L N 4.597 125.932 121.223 0.186 0.000 2.317 130 L HA 0.539 4.881 4.340 0.002 0.000 0.281 130 L C 0.142 177.173 176.870 0.268 0.000 1.024 130 L CA -0.695 54.281 54.840 0.225 0.000 0.810 130 L CB 1.841 44.142 42.059 0.404 0.000 1.240 130 L HN 0.574 nan 8.230 nan 0.000 0.427 131 K N 3.158 123.585 120.400 0.046 0.000 2.276 131 K HA 0.267 4.589 4.320 0.002 0.000 0.283 131 K C -0.105 176.268 176.600 -0.380 0.000 1.044 131 K CA -0.500 55.752 56.287 -0.058 0.000 0.944 131 K CB 0.955 33.399 32.500 -0.093 0.000 1.012 131 K HN 0.410 nan 8.250 nan 0.000 0.472 132 R N 3.463 123.530 120.500 -0.722 0.000 2.585 132 R HA 0.028 4.369 4.340 0.002 0.000 0.275 132 R C -2.221 173.652 176.300 -0.713 0.000 1.018 132 R CA -1.233 54.003 56.100 -1.440 0.000 1.072 132 R CB 0.243 29.867 30.300 -1.128 0.000 0.953 132 R HN 0.307 nan 8.270 nan 0.000 0.419 133 P HA -0.017 nan 4.420 nan 0.000 0.265 133 P C -1.035 176.108 177.300 -0.262 0.000 1.193 133 P CA 0.655 63.516 63.100 -0.399 0.000 0.765 133 P CB 0.338 31.841 31.700 -0.329 0.000 0.823 134 H N -1.401 117.622 119.070 -0.078 0.000 3.257 134 H HA -0.153 4.404 4.556 0.002 0.000 0.222 134 H C 0.995 176.344 175.328 0.035 0.000 1.143 134 H CA 0.492 56.542 56.048 0.002 0.000 1.152 134 H CB -2.048 27.741 29.762 0.044 0.000 1.188 134 H HN 0.230 nan 8.280 nan 0.000 0.315 135 V N 0.269 120.222 119.914 0.064 0.000 2.515 135 V HA -0.189 3.932 4.120 0.002 0.000 0.250 135 V C 1.882 178.098 176.094 0.203 0.000 1.058 135 V CA 2.488 64.861 62.300 0.121 0.000 1.064 135 V CB -0.007 31.851 31.823 0.059 0.000 0.675 135 V HN 0.418 nan 8.190 nan 0.000 0.461 136 D N -0.126 120.396 120.400 0.203 0.000 2.084 136 D HA -0.202 4.440 4.640 0.002 0.000 0.194 136 D C 2.091 178.329 176.300 -0.105 0.000 0.990 136 D CA 1.830 55.985 54.000 0.257 0.000 0.826 136 D CB -0.258 40.757 40.800 0.357 0.000 0.971 136 D HN 0.631 nan 8.370 nan 0.000 0.453 137 E N -0.368 119.838 120.200 0.010 0.000 2.058 137 E HA -0.192 4.159 4.350 0.002 0.000 0.194 137 E C 2.112 178.647 176.600 -0.108 0.000 0.997 137 E CA 0.647 57.013 56.400 -0.058 0.000 0.801 137 E CB -0.196 29.564 29.700 0.101 0.000 0.746 137 E HN 0.194 nan 8.360 nan 0.000 0.450 138 F N 1.133 121.015 119.950 -0.114 0.000 2.102 138 F HA -0.189 4.340 4.527 0.002 0.000 0.298 138 F C 2.075 177.744 175.800 -0.217 0.000 1.105 138 F CA 1.318 59.248 58.000 -0.116 0.000 1.239 138 F CB -0.204 38.777 39.000 -0.033 0.000 0.991 138 F HN 0.001 nan 8.300 nan 0.000 0.474 139 L N -0.123 121.000 121.223 -0.167 0.000 2.027 139 L HA -0.208 4.133 4.340 0.002 0.000 0.206 139 L C 2.680 179.168 176.870 -0.636 0.000 1.074 139 L CA 1.348 55.982 54.840 -0.343 0.000 0.745 139 L CB -0.756 41.250 42.059 -0.089 0.000 0.898 139 L HN 0.247 nan 8.230 nan 0.000 0.433 140 Q N 0.442 119.585 119.800 -1.095 0.000 2.077 140 Q HA -0.295 4.047 4.340 0.002 0.000 0.206 140 Q C 2.255 177.854 176.000 -0.668 0.000 0.989 140 Q CA 2.038 57.071 55.803 -1.283 0.000 0.853 140 Q CB -0.073 27.713 28.738 -1.587 0.000 0.907 140 Q HN 0.268 nan 8.270 nan 0.000 0.418 141 R N -0.505 119.676 120.500 -0.532 0.000 2.093 141 R HA 0.037 4.378 4.340 0.002 0.000 0.224 141 R C 2.300 178.358 176.300 -0.403 0.000 1.101 141 R CA 1.179 57.040 56.100 -0.397 0.000 0.979 141 R CB -0.280 29.835 30.300 -0.308 0.000 0.877 141 R HN 0.214 nan 8.270 nan 0.000 0.441 142 M N -0.507 118.785 119.600 -0.512 0.000 2.159 142 M HA 0.020 4.501 4.480 0.002 0.000 0.263 142 M C 2.084 178.242 176.300 -0.237 0.000 1.063 142 M CA 1.772 56.832 55.300 -0.401 0.000 1.110 142 M CB -1.164 31.039 32.600 -0.662 0.000 1.374 142 M HN 0.402 nan 8.290 nan 0.000 0.411 143 G N -0.136 108.494 108.800 -0.284 0.000 2.471 143 G HA2 -0.168 3.793 3.960 0.002 0.000 0.219 143 G HA3 -0.168 3.793 3.960 0.002 0.000 0.219 143 G C 1.511 176.315 174.900 -0.161 0.000 1.125 143 G CA 0.462 45.452 45.100 -0.183 0.000 0.775 143 G HN 0.510 nan 8.290 nan 0.000 0.548 144 E N -0.135 119.934 120.200 -0.217 0.000 2.051 144 E HA 0.089 4.440 4.350 0.002 0.000 0.189 144 E C 2.445 178.878 176.600 -0.278 0.000 0.979 144 E CA 0.220 56.494 56.400 -0.211 0.000 0.803 144 E CB -0.122 29.447 29.700 -0.217 0.000 0.761 144 E HN 0.328 nan 8.360 nan 0.000 0.451 145 L N -0.018 120.958 121.223 -0.413 0.000 2.201 145 L HA -0.032 4.310 4.340 0.002 0.000 0.212 145 L C 0.122 176.427 176.870 -0.942 0.000 1.105 145 L CA 0.623 55.004 54.840 -0.766 0.000 0.775 145 L CB 0.053 41.458 42.059 -1.089 0.000 0.913 145 L HN 0.014 nan 8.230 nan 0.000 0.440 146 F N -2.003 117.853 119.950 -0.156 0.000 2.643 146 F HA 0.274 4.802 4.527 0.001 0.000 0.314 146 F C 0.236 175.971 175.800 -0.108 0.000 1.096 146 F CA -1.461 56.459 58.000 -0.132 0.000 0.953 146 F CB 1.115 40.017 39.000 -0.163 0.000 1.345 146 F HN -0.295 nan 8.300 nan 0.000 0.468 147 E N 1.624 121.916 120.200 0.153 0.000 1.932 147 E HA 0.293 4.644 4.350 0.002 0.000 0.275 147 E C -1.140 175.502 176.600 0.071 0.000 1.159 147 E CA -0.178 56.264 56.400 0.070 0.000 0.905 147 E CB 0.229 29.949 29.700 0.033 0.000 1.059 147 E HN 0.581 nan 8.360 nan 0.000 0.400 148 C N 3.750 123.094 119.300 0.074 0.000 2.536 148 C HA 0.431 4.893 4.460 0.002 0.000 0.396 148 C C 0.011 175.096 174.990 0.159 0.000 1.279 148 C CA -0.732 58.345 59.018 0.099 0.000 2.148 148 C CB 0.400 28.199 27.740 0.099 0.000 2.584 148 C HN 0.487 nan 8.230 nan 0.000 0.579 149 V N 4.374 124.368 119.914 0.134 0.000 2.525 149 V HA 0.311 4.433 4.120 0.002 0.000 0.299 149 V C -0.377 175.688 176.094 -0.049 0.000 1.034 149 V CA -0.451 61.870 62.300 0.035 0.000 0.863 149 V CB 1.593 33.391 31.823 -0.041 0.000 0.999 149 V HN 0.703 nan 8.190 nan 0.000 0.423 150 L N 5.602 126.626 121.223 -0.333 0.000 2.361 150 L HA 0.513 4.854 4.340 0.002 0.000 0.278 150 L C -1.030 175.649 176.870 -0.318 0.000 1.113 150 L CA 0.504 55.008 54.840 -0.560 0.000 0.849 150 L CB 0.387 41.790 42.059 -1.094 0.000 1.155 150 L HN 0.559 nan 8.230 nan 0.000 0.452 151 F N 4.869 124.648 119.950 -0.286 0.000 2.676 151 F HA 0.399 4.927 4.527 0.002 0.000 0.371 151 F C -0.203 175.518 175.800 -0.133 0.000 1.141 151 F CA -0.582 57.293 58.000 -0.209 0.000 1.133 151 F CB 1.061 39.998 39.000 -0.105 0.000 1.376 151 F HN 0.522 nan 8.300 nan 0.000 0.491 152 T N 2.491 117.143 114.554 0.164 0.000 2.925 152 T HA 0.672 5.023 4.350 0.002 0.000 0.285 152 T C 0.821 175.590 174.700 0.115 0.000 1.021 152 T CA 0.134 62.295 62.100 0.101 0.000 1.042 152 T CB 1.660 70.583 68.868 0.092 0.000 1.037 152 T HN 0.576 nan 8.240 nan 0.000 0.481 153 A N 2.576 125.402 122.820 0.010 0.000 2.218 153 A HA 0.333 4.654 4.320 0.002 0.000 0.209 153 A C 1.339 178.819 177.584 -0.174 0.000 1.168 153 A CA 0.432 52.360 52.037 -0.181 0.000 0.804 153 A CB -0.501 18.271 19.000 -0.380 0.000 0.834 153 A HN 0.884 nan 8.150 nan 0.000 0.482 154 S N -0.883 114.847 115.700 0.049 0.000 2.671 154 S HA 0.706 5.178 4.470 0.002 0.000 0.272 154 S C -0.209 174.508 174.600 0.195 0.000 1.174 154 S CA -0.647 57.630 58.200 0.128 0.000 1.004 154 S CB 0.476 63.859 63.200 0.304 0.000 1.077 154 S HN 0.217 nan 8.310 nan 0.000 0.553 155 L N 1.042 122.369 121.223 0.174 0.000 2.322 155 L HA 0.524 4.866 4.340 0.002 0.000 0.279 155 L C 1.612 178.426 176.870 -0.094 0.000 1.036 155 L CA -0.643 54.227 54.840 0.051 0.000 0.807 155 L CB 1.394 43.470 42.059 0.028 0.000 1.226 155 L HN 0.998 nan 8.230 nan 0.000 0.433 156 A N 3.120 125.612 122.820 -0.546 0.000 1.971 156 A HA -0.260 4.062 4.320 0.002 0.000 0.222 156 A C 2.033 179.345 177.584 -0.453 0.000 1.182 156 A CA 2.397 53.779 52.037 -1.092 0.000 0.649 156 A CB -0.589 17.599 19.000 -1.353 0.000 0.818 156 A HN 0.909 nan 8.150 nan 0.000 0.458 157 K N -2.081 118.184 120.400 -0.224 0.000 2.365 157 K HA -0.100 4.222 4.320 0.002 0.000 0.199 157 K C 1.824 178.416 176.600 -0.014 0.000 1.045 157 K CA 1.462 57.685 56.287 -0.107 0.000 0.962 157 K CB -0.345 32.128 32.500 -0.045 0.000 0.759 157 K HN 0.620 nan 8.250 nan 0.000 0.469 158 Y N 0.744 120.992 120.300 -0.086 0.000 2.396 158 Y HA 0.337 4.889 4.550 0.002 0.000 0.292 158 Y C 2.260 178.143 175.900 -0.028 0.000 1.128 158 Y CA 0.452 58.522 58.100 -0.050 0.000 1.194 158 Y CB -0.128 38.312 38.460 -0.034 0.000 1.124 158 Y HN 0.029 nan 8.280 nan 0.000 0.543 159 A N 0.486 123.063 122.820 -0.405 0.000 1.898 159 A HA -0.083 4.238 4.320 0.002 0.000 0.214 159 A C 1.875 179.360 177.584 -0.165 0.000 1.183 159 A CA 1.613 53.414 52.037 -0.394 0.000 0.622 159 A CB -0.823 18.234 19.000 0.094 0.000 0.824 159 A HN 0.505 nan 8.150 nan 0.000 0.444 160 D N -0.060 120.287 120.400 -0.088 0.000 2.106 160 D HA -0.121 4.521 4.640 0.002 0.000 0.191 160 D C -0.416 175.815 176.300 -0.115 0.000 0.997 160 D CA 1.850 55.821 54.000 -0.047 0.000 0.834 160 D CB -1.428 39.317 40.800 -0.091 0.000 0.956 160 D HN 0.274 nan 8.370 nan 0.000 0.448 161 P HA -0.075 nan 4.420 nan 0.000 0.217 161 P C 1.844 179.002 177.300 -0.236 0.000 1.150 161 P CA 0.606 63.606 63.100 -0.167 0.000 0.832 161 P CB 0.133 31.752 31.700 -0.136 0.000 0.787 162 V N 0.403 120.145 119.914 -0.286 0.000 2.270 162 V HA -0.237 3.884 4.120 0.002 0.000 0.245 162 V C 2.501 178.459 176.094 -0.227 0.000 1.043 162 V CA 2.283 64.399 62.300 -0.306 0.000 1.014 162 V CB -1.750 29.869 31.823 -0.340 0.000 0.645 162 V HN 0.087 nan 8.190 nan 0.000 0.447 163 A N -0.170 122.579 122.820 -0.120 0.000 1.978 163 A HA -0.286 4.036 4.320 0.002 0.000 0.220 163 A C 1.941 179.525 177.584 0.001 0.000 1.170 163 A CA 2.160 54.217 52.037 0.034 0.000 0.636 163 A CB -0.648 18.378 19.000 0.043 0.000 0.810 163 A HN 0.566 nan 8.150 nan 0.000 0.448 164 D N -0.032 120.311 120.400 -0.094 0.000 2.117 164 D HA -0.099 4.542 4.640 0.002 0.000 0.197 164 D C 1.882 178.064 176.300 -0.196 0.000 0.987 164 D CA 1.097 55.029 54.000 -0.114 0.000 0.829 164 D CB -0.292 40.434 40.800 -0.124 0.000 0.961 164 D HN 0.479 nan 8.370 nan 0.000 0.460 165 L N 0.100 121.115 121.223 -0.346 0.000 2.240 165 L HA -0.007 4.335 4.340 0.002 0.000 0.211 165 L C 2.449 179.095 176.870 -0.373 0.000 1.106 165 L CA 0.260 54.793 54.840 -0.511 0.000 0.793 165 L CB -0.012 41.395 42.059 -1.087 0.000 0.927 165 L HN 0.064 nan 8.230 nan 0.000 0.446 166 L N -0.368 120.719 121.223 -0.226 0.000 2.084 166 L HA -0.062 4.279 4.340 0.002 0.000 0.202 166 L C 0.706 177.581 176.870 0.009 0.000 1.074 166 L CA 0.948 55.827 54.840 0.066 0.000 0.757 166 L CB 0.017 42.203 42.059 0.211 0.000 0.918 166 L HN 0.193 nan 8.230 nan 0.000 0.444 167 D N 0.604 120.995 120.400 -0.015 0.000 2.608 167 D HA -0.012 4.629 4.640 0.002 0.000 0.224 167 D C 1.034 177.126 176.300 -0.347 0.000 1.123 167 D CA 0.090 54.041 54.000 -0.082 0.000 1.030 167 D CB 0.448 41.266 40.800 0.029 0.000 1.093 167 D HN -0.110 nan 8.370 nan 0.000 0.497 168 K N 1.252 121.115 120.400 -0.896 0.000 2.442 168 K HA -0.078 4.243 4.320 0.002 0.000 0.198 168 K C 0.790 176.716 176.600 -1.123 0.000 1.044 168 K CA 0.589 56.145 56.287 -1.218 0.000 0.948 168 K CB 0.084 31.497 32.500 -1.812 0.000 0.762 168 K HN 0.624 nan 8.250 nan 0.000 0.472 169 W N -0.693 120.555 121.300 -0.087 0.000 2.534 169 W HA 0.231 4.893 4.660 0.002 0.000 0.339 169 W C 0.676 177.138 176.519 -0.096 0.000 0.961 169 W CA 0.143 57.434 57.345 -0.090 0.000 1.545 169 W CB 0.110 29.504 29.460 -0.111 0.000 1.104 169 W HN 0.221 nan 8.180 nan 0.000 0.538 170 G N 1.279 110.119 108.800 0.067 0.000 2.147 170 G HA2 -0.308 3.653 3.960 0.002 0.000 0.244 170 G HA3 -0.308 3.653 3.960 0.002 0.000 0.244 170 G C 1.230 176.145 174.900 0.026 0.000 1.005 170 G CA 0.557 45.680 45.100 0.039 0.000 0.713 170 G HN 0.282 nan 8.290 nan 0.000 0.515 171 A N -0.553 122.256 122.820 -0.018 0.000 1.908 171 A HA 0.312 4.634 4.320 0.002 0.000 0.218 171 A C 0.951 178.449 177.584 -0.143 0.000 1.181 171 A CA 1.306 53.247 52.037 -0.160 0.000 0.627 171 A CB -0.268 18.532 19.000 -0.333 0.000 0.818 171 A HN 0.754 nan 8.150 nan 0.000 0.445 172 F N 0.163 120.140 119.950 0.045 0.000 2.444 172 F HA 0.357 4.885 4.527 0.002 0.000 0.360 172 F C 1.422 177.215 175.800 -0.011 0.000 1.106 172 F CA -0.745 57.257 58.000 0.004 0.000 1.170 172 F CB 0.723 39.720 39.000 -0.005 0.000 1.113 172 F HN 0.051 nan 8.300 nan 0.000 0.521 173 R N 1.979 122.578 120.500 0.166 0.000 2.173 173 R HA 0.351 4.693 4.340 0.002 0.000 0.208 173 R C 0.428 176.752 176.300 0.040 0.000 1.035 173 R CA 0.432 56.577 56.100 0.074 0.000 1.004 173 R CB -0.063 30.261 30.300 0.040 0.000 0.917 173 R HN 0.590 nan 8.270 nan 0.000 0.462 174 A N 0.789 123.619 122.820 0.017 0.000 2.569 174 A HA 0.759 5.080 4.320 0.002 0.000 0.290 174 A C -1.088 176.395 177.584 -0.168 0.000 1.136 174 A CA -0.733 51.265 52.037 -0.066 0.000 0.710 174 A CB 1.650 20.590 19.000 -0.100 0.000 1.303 174 A HN 0.078 nan 8.150 nan 0.000 0.413 175 R N -0.040 120.301 120.500 -0.264 0.000 2.561 175 R HA 0.691 5.032 4.340 0.002 0.000 0.297 175 R C -1.657 174.161 176.300 -0.803 0.000 0.969 175 R CA -0.367 55.394 56.100 -0.565 0.000 0.879 175 R CB 1.864 31.873 30.300 -0.485 0.000 1.178 175 R HN 0.573 nan 8.270 nan 0.000 0.445 176 L N 3.414 124.041 121.223 -0.993 0.000 2.386 176 L HA 0.616 4.957 4.340 0.002 0.000 0.271 176 L C -0.924 175.485 176.870 -0.768 0.000 0.993 176 L CA -0.663 53.660 54.840 -0.861 0.000 0.819 176 L CB 1.239 42.663 42.059 -1.057 0.000 1.294 176 L HN 0.454 nan 8.230 nan 0.000 0.414 177 F N 0.033 119.991 119.950 0.013 0.000 2.846 177 F HA 0.512 5.040 4.527 0.002 0.000 0.388 177 F C 1.355 177.245 175.800 0.150 0.000 1.259 177 F CA -0.813 57.234 58.000 0.078 0.000 1.118 177 F CB 0.437 39.447 39.000 0.017 0.000 1.512 177 F HN 0.322 nan 8.300 nan 0.000 0.502 178 R N 0.776 121.464 120.500 0.313 0.000 2.115 178 R HA -0.216 4.125 4.340 0.002 0.000 0.239 178 R C 1.622 178.048 176.300 0.211 0.000 1.133 178 R CA 2.567 58.762 56.100 0.158 0.000 0.935 178 R CB -0.525 29.804 30.300 0.048 0.000 0.853 178 R HN 0.649 nan 8.270 nan 0.000 0.433 179 E N -0.103 120.213 120.200 0.194 0.000 2.233 179 E HA -0.181 4.170 4.350 0.002 0.000 0.199 179 E C 1.793 178.523 176.600 0.216 0.000 1.004 179 E CA 1.837 58.344 56.400 0.179 0.000 0.819 179 E CB -0.204 29.580 29.700 0.141 0.000 0.738 179 E HN 0.286 nan 8.360 nan 0.000 0.478 180 S N -0.378 115.482 115.700 0.266 0.000 2.528 180 S HA 0.065 4.537 4.470 0.002 0.000 0.219 180 S C 0.699 175.610 174.600 0.518 0.000 0.985 180 S CA -0.183 58.191 58.200 0.289 0.000 0.914 180 S CB -0.044 63.184 63.200 0.047 0.000 0.776 180 S HN 0.286 nan 8.310 nan 0.000 0.526 181 C N 1.636 121.222 119.300 0.475 0.000 2.580 181 C HA 0.545 5.006 4.460 0.002 0.000 0.371 181 C C 0.808 176.001 174.990 0.339 0.000 1.308 181 C CA -1.141 58.089 59.018 0.353 0.000 2.428 181 C CB 0.357 28.272 27.740 0.292 0.000 2.529 181 C HN 0.334 nan 8.230 nan 0.000 0.657 182 V N 2.504 122.598 119.914 0.299 0.000 2.347 182 V HA 0.481 4.603 4.120 0.002 0.000 0.280 182 V C -0.729 175.557 176.094 0.319 0.000 1.021 182 V CA -0.321 62.166 62.300 0.311 0.000 0.847 182 V CB 0.602 32.615 31.823 0.316 0.000 0.990 182 V HN 0.681 nan 8.190 nan 0.000 0.444 183 F N 7.929 127.966 119.950 0.145 0.000 2.466 183 F HA 0.413 4.942 4.527 0.002 0.000 0.363 183 F C 0.159 176.008 175.800 0.082 0.000 1.109 183 F CA 0.125 58.137 58.000 0.020 0.000 1.161 183 F CB -0.124 38.865 39.000 -0.018 0.000 1.117 183 F HN 0.762 nan 8.300 nan 0.000 0.539 184 H N 6.213 125.039 119.070 -0.407 0.000 2.823 184 H HA 0.317 4.875 4.556 0.002 0.000 0.332 184 H C 0.170 175.233 175.328 -0.441 0.000 0.980 184 H CA -0.738 55.151 56.048 -0.266 0.000 1.286 184 H CB 0.608 30.301 29.762 -0.115 0.000 1.541 184 H HN 0.780 nan 8.280 nan 0.000 0.521 185 R N 3.196 123.267 120.500 -0.714 0.000 3.322 185 R HA -0.227 4.114 4.340 0.002 0.000 0.253 185 R C 0.916 176.853 176.300 -0.605 0.000 0.987 185 R CA 0.921 56.650 56.100 -0.620 0.000 0.666 185 R CB -1.754 28.146 30.300 -0.667 0.000 1.072 185 R HN 1.100 nan 8.270 nan 0.000 0.447 186 G N -1.306 106.945 108.800 -0.915 0.000 2.179 186 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 186 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 186 G C -0.123 174.248 174.900 -0.881 0.000 0.977 186 G CA 0.305 44.888 45.100 -0.861 0.000 0.641 186 G HN 0.451 nan 8.290 nan 0.000 0.533 187 N N -0.447 117.695 118.700 -0.930 0.000 2.269 187 N HA 0.549 5.290 4.740 0.002 0.000 0.304 187 N C -1.110 174.128 175.510 -0.453 0.000 1.072 187 N CA -0.508 52.230 53.050 -0.520 0.000 0.802 187 N CB 1.045 39.353 38.487 -0.298 0.000 1.348 187 N HN 0.101 nan 8.380 nan 0.000 0.484 188 Y N 0.506 120.818 120.300 0.020 0.000 2.535 188 Y HA 0.260 4.811 4.550 0.002 0.000 0.349 188 Y C 0.417 176.281 175.900 -0.060 0.000 0.992 188 Y CA -0.588 57.569 58.100 0.096 0.000 1.248 188 Y CB 0.502 39.052 38.460 0.150 0.000 1.124 188 Y HN 0.067 nan 8.280 nan 0.000 0.520 189 V N 4.443 124.373 119.914 0.026 0.000 2.439 189 V HA 0.253 4.374 4.120 0.002 0.000 0.282 189 V C -0.141 175.867 176.094 -0.142 0.000 1.039 189 V CA -1.311 60.899 62.300 -0.150 0.000 0.913 189 V CB 1.230 32.806 31.823 -0.411 0.000 0.983 189 V HN 0.497 nan 8.190 nan 0.000 0.460 190 K N 3.163 123.404 120.400 -0.265 0.000 2.292 190 K HA 0.253 4.574 4.320 0.002 0.000 0.290 190 K C -0.317 176.284 176.600 0.002 0.000 1.083 190 K CA -0.051 55.950 56.287 -0.477 0.000 0.918 190 K CB 0.094 32.209 32.500 -0.642 0.000 1.089 190 K HN 0.623 nan 8.250 nan 0.000 0.473 191 D N 3.780 124.308 120.400 0.213 0.000 2.396 191 D HA 0.097 4.738 4.640 0.002 0.000 0.225 191 D C 0.554 177.031 176.300 0.295 0.000 1.121 191 D CA -0.249 54.009 54.000 0.430 0.000 0.853 191 D CB 0.627 41.721 40.800 0.490 0.000 1.043 191 D HN 0.397 nan 8.370 nan 0.000 0.500 192 L N 2.227 123.441 121.223 -0.015 0.000 2.217 192 L HA -0.082 4.259 4.340 0.002 0.000 0.211 192 L C 2.103 178.945 176.870 -0.048 0.000 1.107 192 L CA 0.391 55.122 54.840 -0.181 0.000 0.783 192 L CB -0.229 41.484 42.059 -0.575 0.000 0.919 192 L HN 0.308 nan 8.230 nan 0.000 0.442 193 S N -0.180 115.572 115.700 0.087 0.000 2.440 193 S HA -0.194 4.277 4.470 0.002 0.000 0.238 193 S C 1.986 176.734 174.600 0.247 0.000 1.010 193 S CA 1.158 59.483 58.200 0.208 0.000 0.972 193 S CB -0.257 63.111 63.200 0.279 0.000 0.774 193 S HN 0.366 nan 8.310 nan 0.000 0.501 194 R N 0.122 120.771 120.500 0.248 0.000 2.317 194 R HA 0.216 4.558 4.340 0.002 0.000 0.208 194 R C 1.350 177.837 176.300 0.313 0.000 0.914 194 R CA 0.025 56.296 56.100 0.284 0.000 1.060 194 R CB -0.091 30.337 30.300 0.213 0.000 1.015 194 R HN 0.170 nan 8.270 nan 0.000 0.498 195 L N 0.072 121.407 121.223 0.186 0.000 2.012 195 L HA 0.056 4.398 4.340 0.002 0.000 0.210 195 L C 1.398 178.254 176.870 -0.025 0.000 1.073 195 L CA 2.434 57.315 54.840 0.069 0.000 0.748 195 L CB -0.798 41.267 42.059 0.010 0.000 0.891 195 L HN 0.494 nan 8.230 nan 0.000 0.431 196 G N -0.574 108.068 108.800 -0.262 0.000 2.207 196 G HA2 -0.191 3.770 3.960 0.002 0.000 0.216 196 G HA3 -0.191 3.770 3.960 0.002 0.000 0.216 196 G C 0.077 174.720 174.900 -0.427 0.000 1.053 196 G CA -0.242 44.342 45.100 -0.860 0.000 0.764 196 G HN 0.200 nan 8.290 nan 0.000 0.495 197 R N 0.124 120.472 120.500 -0.254 0.000 2.673 197 R HA 0.370 4.711 4.340 0.002 0.000 0.281 197 R C -0.899 175.336 176.300 -0.108 0.000 0.991 197 R CA -1.070 54.937 56.100 -0.155 0.000 0.896 197 R CB 1.321 31.558 30.300 -0.104 0.000 1.201 197 R HN 0.277 nan 8.270 nan 0.000 0.457 198 D N 2.821 123.172 120.400 -0.082 0.000 2.472 198 D HA -0.038 4.603 4.640 0.002 0.000 0.248 198 D C 1.106 177.387 176.300 -0.032 0.000 1.174 198 D CA 0.204 54.180 54.000 -0.041 0.000 0.883 198 D CB 0.931 41.711 40.800 -0.035 0.000 1.149 198 D HN 0.455 nan 8.370 nan 0.000 0.488 199 L N 3.814 125.048 121.223 0.019 0.000 2.353 199 L HA -0.140 4.201 4.340 0.002 0.000 0.220 199 L C 2.205 179.008 176.870 -0.113 0.000 1.133 199 L CA 0.741 55.599 54.840 0.028 0.000 0.798 199 L CB -0.137 42.034 42.059 0.186 0.000 0.922 199 L HN 0.291 nan 8.230 nan 0.000 0.445 200 R N -0.063 120.377 120.500 -0.101 0.000 2.280 200 R HA 0.002 4.343 4.340 0.002 0.000 0.207 200 R C 0.780 176.926 176.300 -0.256 0.000 1.043 200 R CA 0.656 56.598 56.100 -0.265 0.000 1.006 200 R CB 0.038 30.303 30.300 -0.059 0.000 0.885 200 R HN 0.253 nan 8.270 nan 0.000 0.467 201 R N 0.039 120.442 120.500 -0.162 0.000 2.776 201 R HA 0.289 4.631 4.340 0.002 0.000 0.391 201 R C -1.229 175.007 176.300 -0.106 0.000 1.116 201 R CA -0.157 55.875 56.100 -0.113 0.000 1.056 201 R CB 1.350 31.614 30.300 -0.060 0.000 1.369 201 R HN -0.109 nan 8.270 nan 0.000 0.590 202 V N 1.753 121.576 119.914 -0.152 0.000 2.686 202 V HA 0.486 4.608 4.120 0.002 0.000 0.306 202 V C -0.459 175.546 176.094 -0.149 0.000 1.065 202 V CA -0.756 61.468 62.300 -0.127 0.000 0.894 202 V CB 2.641 34.401 31.823 -0.105 0.000 1.004 202 V HN 0.249 nan 8.190 nan 0.000 0.424 203 L N 4.646 125.780 121.223 -0.149 0.000 2.323 203 L HA 0.704 5.045 4.340 0.002 0.000 0.265 203 L C -0.771 176.047 176.870 -0.086 0.000 1.012 203 L CA -0.715 54.047 54.840 -0.129 0.000 0.820 203 L CB 2.476 44.438 42.059 -0.162 0.000 1.334 203 L HN 0.583 nan 8.230 nan 0.000 0.427 204 I N 2.330 122.870 120.570 -0.049 0.000 2.499 204 I HA 0.385 4.557 4.170 0.002 0.000 0.288 204 I C -1.523 174.613 176.117 0.031 0.000 1.048 204 I CA -0.799 60.499 61.300 -0.003 0.000 1.062 204 I CB 1.911 39.928 38.000 0.028 0.000 1.238 204 I HN 0.450 nan 8.210 nan 0.000 0.426 205 L N 8.770 130.053 121.223 0.099 0.000 2.265 205 L HA 0.903 5.245 4.340 0.002 0.000 0.289 205 L C -0.806 176.164 176.870 0.165 0.000 1.033 205 L CA 0.158 55.105 54.840 0.178 0.000 0.814 205 L CB 1.003 43.210 42.059 0.246 0.000 1.203 205 L HN 0.698 nan 8.230 nan 0.000 0.423 206 A N 4.078 127.019 122.820 0.201 0.000 2.547 206 A HA 0.389 4.711 4.320 0.002 0.000 0.297 206 A C 0.137 177.861 177.584 0.232 0.000 1.056 206 A CA -0.412 51.764 52.037 0.232 0.000 0.688 206 A CB 0.966 20.170 19.000 0.340 0.000 1.282 206 A HN 0.778 nan 8.150 nan 0.000 0.400 207 N N 0.512 119.301 118.700 0.149 0.000 2.467 207 N HA 0.001 4.742 4.740 0.002 0.000 0.184 207 N C 0.198 175.767 175.510 0.099 0.000 1.106 207 N CA 0.913 54.033 53.050 0.116 0.000 0.892 207 N CB 0.587 39.114 38.487 0.068 0.000 0.969 207 N HN 0.435 nan 8.380 nan 0.000 0.454 208 S N 0.475 116.216 115.700 0.068 0.000 2.557 208 S HA 0.441 4.912 4.470 0.002 0.000 0.291 208 S C -2.182 172.252 174.600 -0.276 0.000 1.116 208 S CA -1.474 56.704 58.200 -0.038 0.000 0.992 208 S CB 1.967 65.145 63.200 -0.036 0.000 1.028 208 S HN -0.213 nan 8.310 nan 0.000 0.484 209 P HA -0.025 nan 4.420 nan 0.000 0.221 209 P C 1.265 178.096 177.300 -0.781 0.000 1.145 209 P CA 1.166 63.754 63.100 -0.854 0.000 0.795 209 P CB 0.047 31.579 31.700 -0.279 0.000 0.775 210 A N -0.599 121.971 122.820 -0.417 0.000 1.908 210 A HA -0.213 4.109 4.320 0.002 0.000 0.218 210 A C 2.465 179.851 177.584 -0.329 0.000 1.181 210 A CA 2.081 53.935 52.037 -0.305 0.000 0.627 210 A CB -1.624 17.270 19.000 -0.176 0.000 0.818 210 A HN 0.123 nan 8.150 nan 0.000 0.445 211 S N -1.223 114.287 115.700 -0.316 0.000 2.392 211 S HA -0.199 4.272 4.470 0.002 0.000 0.232 211 S C 0.969 175.476 174.600 -0.155 0.000 1.041 211 S CA 1.842 59.923 58.200 -0.198 0.000 1.026 211 S CB -0.446 62.711 63.200 -0.072 0.000 0.845 211 S HN 0.923 nan 8.310 nan 0.000 0.465 212 Y N -1.375 118.889 120.300 -0.059 0.000 2.634 212 Y HA 0.574 5.125 4.550 0.002 0.000 0.292 212 Y C 0.780 176.663 175.900 -0.028 0.000 0.996 212 Y CA -0.862 57.232 58.100 -0.010 0.000 1.165 212 Y CB -0.943 37.554 38.460 0.063 0.000 1.194 212 Y HN -0.080 nan 8.280 nan 0.000 0.585 213 V N -1.657 118.149 119.914 -0.181 0.000 2.490 213 V HA -0.242 3.879 4.120 0.002 0.000 0.250 213 V C 1.589 177.667 176.094 -0.027 0.000 1.061 213 V CA 1.611 63.820 62.300 -0.150 0.000 1.064 213 V CB -0.857 30.797 31.823 -0.282 0.000 0.670 213 V HN 0.385 nan 8.190 nan 0.000 0.461 214 F N -0.338 119.598 119.950 -0.024 0.000 2.661 214 F HA 0.146 4.674 4.527 0.002 0.000 0.298 214 F C 1.464 176.938 175.800 -0.544 0.000 1.137 214 F CA 0.317 58.157 58.000 -0.265 0.000 1.454 214 F CB -0.582 38.243 39.000 -0.293 0.000 1.103 214 F HN 0.325 nan 8.300 nan 0.000 0.577 215 H N -0.482 118.758 119.070 0.282 0.000 2.712 215 H HA 0.190 4.747 4.556 0.002 0.000 0.226 215 H C -1.832 173.623 175.328 0.212 0.000 1.422 215 H CA -1.028 55.161 56.048 0.235 0.000 1.270 215 H CB 0.413 30.309 29.762 0.224 0.000 1.891 215 H HN 0.013 nan 8.280 nan 0.000 0.518 216 P HA -0.051 nan 4.420 nan 0.000 0.230 216 P C 0.666 178.043 177.300 0.129 0.000 1.158 216 P CA 0.836 64.084 63.100 0.247 0.000 0.769 216 P CB 0.544 32.373 31.700 0.214 0.000 0.807 217 D N -0.577 119.927 120.400 0.173 0.000 2.328 217 D HA 0.045 4.686 4.640 0.002 0.000 0.221 217 D C 0.699 177.179 176.300 0.301 0.000 1.072 217 D CA 0.331 54.453 54.000 0.203 0.000 0.850 217 D CB -0.344 40.538 40.800 0.136 0.000 0.922 217 D HN 0.249 nan 8.370 nan 0.000 0.516 218 N N -0.217 118.603 118.700 0.199 0.000 2.203 218 N HA 0.186 4.927 4.740 0.002 0.000 0.207 218 N C -0.063 175.408 175.510 -0.064 0.000 1.130 218 N CA -0.146 52.953 53.050 0.081 0.000 0.861 218 N CB 1.143 39.697 38.487 0.112 0.000 1.005 218 N HN -0.031 nan 8.380 nan 0.000 0.507 219 A N 0.326 123.048 122.820 -0.164 0.000 2.325 219 A HA 0.676 4.997 4.320 0.002 0.000 0.333 219 A C -0.617 176.840 177.584 -0.213 0.000 1.155 219 A CA -0.462 51.328 52.037 -0.413 0.000 0.814 219 A CB 1.062 19.319 19.000 -1.239 0.000 1.206 219 A HN -0.015 nan 8.150 nan 0.000 0.482 220 V N 4.401 124.240 119.914 -0.125 0.000 2.340 220 V HA 0.328 4.449 4.120 0.002 0.000 0.277 220 V C -2.257 173.868 176.094 0.052 0.000 1.017 220 V CA -1.321 60.996 62.300 0.028 0.000 0.820 220 V CB 1.172 33.064 31.823 0.115 0.000 1.028 220 V HN 0.861 nan 8.190 nan 0.000 0.436 221 P HA 0.249 nan 4.420 nan 0.000 0.269 221 P C -0.704 176.664 177.300 0.114 0.000 1.215 221 P CA 0.150 63.327 63.100 0.129 0.000 0.780 221 P CB 2.241 34.023 31.700 0.137 0.000 0.898 222 V N 1.145 121.133 119.914 0.123 0.000 2.971 222 V HA 0.620 4.741 4.120 0.002 0.000 0.309 222 V C -0.510 175.635 176.094 0.086 0.000 1.130 222 V CA -0.998 61.355 62.300 0.088 0.000 0.964 222 V CB 1.993 33.859 31.823 0.071 0.000 1.029 222 V HN 0.818 nan 8.190 nan 0.000 0.427 223 A N 4.099 126.966 122.820 0.078 0.000 2.483 223 A HA 0.567 4.888 4.320 0.002 0.000 0.238 223 A C 0.602 178.237 177.584 0.085 0.000 1.070 223 A CA 0.292 52.383 52.037 0.089 0.000 0.770 223 A CB 0.036 19.094 19.000 0.097 0.000 1.008 223 A HN 1.125 nan 8.150 nan 0.000 0.497 224 S N 0.266 116.006 115.700 0.067 0.000 2.562 224 S HA 0.243 4.714 4.470 0.002 0.000 0.281 224 S C -0.575 173.959 174.600 -0.111 0.000 1.333 224 S CA 0.316 58.484 58.200 -0.052 0.000 1.052 224 S CB 0.178 63.356 63.200 -0.037 0.000 0.884 224 S HN 0.652 nan 8.310 nan 0.000 0.506 225 W N 3.086 124.073 121.300 -0.521 0.000 2.702 225 W HA 0.621 5.282 4.660 0.002 0.000 0.331 225 W C -0.921 175.088 176.519 -0.851 0.000 1.049 225 W CA -0.888 56.198 57.345 -0.432 0.000 1.230 225 W CB 0.715 30.061 29.460 -0.190 0.000 1.408 225 W HN 0.642 nan 8.180 nan 0.000 0.492 226 F N 1.345 120.622 119.950 -1.120 0.000 2.463 226 F HA 0.162 4.690 4.527 0.002 0.000 0.271 226 F C 1.388 176.300 175.800 -1.481 0.000 0.888 226 F CA 0.456 57.730 58.000 -1.209 0.000 1.149 226 F CB 0.190 38.676 39.000 -0.856 0.000 1.071 226 F HN 0.259 nan 8.300 nan 0.000 0.802 227 D N -2.249 117.380 120.400 -1.284 0.000 2.557 227 D HA 0.056 4.698 4.640 0.002 0.000 0.317 227 D C -0.485 175.619 176.300 -0.327 0.000 1.403 227 D CA -0.136 53.373 54.000 -0.819 0.000 0.886 227 D CB -1.607 39.023 40.800 -0.284 0.000 1.363 227 D HN 0.045 nan 8.370 nan 0.000 0.458 228 N N 1.495 120.000 118.700 -0.325 0.000 2.400 228 N HA 0.004 4.746 4.740 0.002 0.000 0.267 228 N C 0.839 176.603 175.510 0.423 0.000 1.208 228 N CA -0.004 53.111 53.050 0.109 0.000 0.951 228 N CB 0.481 39.029 38.487 0.102 0.000 1.227 228 N HN -0.044 nan 8.380 nan 0.000 0.488 229 M N 1.419 121.183 119.600 0.274 0.000 2.686 229 M HA 0.002 4.484 4.480 0.002 0.000 0.246 229 M C 0.910 177.305 176.300 0.160 0.000 1.096 229 M CA 0.577 56.025 55.300 0.247 0.000 1.076 229 M CB -0.814 31.878 32.600 0.154 0.000 1.504 229 M HN 0.421 nan 8.290 nan 0.000 0.524 230 S N -0.457 115.341 115.700 0.163 0.000 2.556 230 S HA 0.015 4.487 4.470 0.002 0.000 0.216 230 S C 0.630 175.322 174.600 0.153 0.000 0.970 230 S CA -0.369 57.906 58.200 0.124 0.000 0.912 230 S CB 0.116 63.373 63.200 0.096 0.000 0.790 230 S HN 0.470 nan 8.310 nan 0.000 0.504 231 D N 2.820 123.354 120.400 0.223 0.000 2.525 231 D HA -0.059 4.583 4.640 0.002 0.000 0.235 231 D C 0.593 176.988 176.300 0.158 0.000 1.137 231 D CA 0.929 55.053 54.000 0.205 0.000 0.868 231 D CB 0.760 41.732 40.800 0.285 0.000 1.180 231 D HN 0.317 nan 8.370 nan 0.000 0.465 232 T N 0.141 114.775 114.554 0.133 0.000 3.275 232 T HA 0.114 4.465 4.350 0.002 0.000 0.298 232 T C 0.903 175.647 174.700 0.073 0.000 0.988 232 T CA -0.594 61.579 62.100 0.121 0.000 0.936 232 T CB 0.430 69.329 68.868 0.052 0.000 1.159 232 T HN 0.241 nan 8.240 nan 0.000 0.519 233 E N 1.722 121.952 120.200 0.050 0.000 2.160 233 E HA 0.006 4.357 4.350 0.002 0.000 0.195 233 E C 1.908 178.497 176.600 -0.019 0.000 0.991 233 E CA 0.836 57.249 56.400 0.021 0.000 0.810 233 E CB -0.236 29.474 29.700 0.018 0.000 0.742 233 E HN 0.560 nan 8.360 nan 0.000 0.466 234 L N -0.237 120.934 121.223 -0.086 0.000 2.072 234 L HA -0.151 4.190 4.340 0.002 0.000 0.205 234 L C 2.611 179.510 176.870 0.049 0.000 1.079 234 L CA 1.158 55.857 54.840 -0.234 0.000 0.752 234 L CB -0.527 41.276 42.059 -0.427 0.000 0.906 234 L HN 0.188 nan 8.230 nan 0.000 0.436 235 H N 0.553 119.581 119.070 -0.070 0.000 2.319 235 H HA -0.200 4.358 4.556 0.002 0.000 0.299 235 H C 1.639 176.956 175.328 -0.017 0.000 1.092 235 H CA 2.128 58.102 56.048 -0.123 0.000 1.302 235 H CB 0.114 29.565 29.762 -0.519 0.000 1.373 235 H HN 0.234 nan 8.280 nan 0.000 0.497 236 D N -0.278 120.149 120.400 0.046 0.000 2.317 236 D HA -0.051 4.590 4.640 0.002 0.000 0.211 236 D C 2.051 178.377 176.300 0.043 0.000 0.966 236 D CA 0.417 54.427 54.000 0.017 0.000 0.876 236 D CB 0.046 40.876 40.800 0.051 0.000 0.927 236 D HN 0.434 nan 8.370 nan 0.000 0.519 237 L N 0.025 121.324 121.223 0.128 0.000 2.270 237 L HA 0.033 4.374 4.340 0.002 0.000 0.210 237 L C 2.306 179.397 176.870 0.368 0.000 1.104 237 L CA 0.135 55.120 54.840 0.242 0.000 0.804 237 L CB -0.024 42.254 42.059 0.364 0.000 0.937 237 L HN 0.010 nan 8.230 nan 0.000 0.450 238 L N 0.583 122.014 121.223 0.347 0.000 2.021 238 L HA -0.207 4.134 4.340 0.002 0.000 0.215 238 L C -0.229 176.751 176.870 0.182 0.000 1.074 238 L CA 1.781 56.800 54.840 0.299 0.000 0.760 238 L CB -1.677 40.449 42.059 0.111 0.000 0.889 238 L HN 0.270 nan 8.230 nan 0.000 0.433 239 P HA -0.215 nan 4.420 nan 0.000 0.220 239 P C 1.488 178.869 177.300 0.135 0.000 1.148 239 P CA 1.344 64.487 63.100 0.070 0.000 0.803 239 P CB -0.144 31.574 31.700 0.030 0.000 0.782 240 F N -0.188 119.734 119.950 -0.046 0.000 2.206 240 F HA -0.027 4.501 4.527 0.002 0.000 0.298 240 F C 1.957 177.680 175.800 -0.128 0.000 1.090 240 F CA 0.774 58.696 58.000 -0.131 0.000 1.323 240 F CB -0.894 37.964 39.000 -0.238 0.000 1.028 240 F HN -0.291 nan 8.300 nan 0.000 0.492 241 F N 0.890 120.875 119.950 0.059 0.000 2.146 241 F HA -0.091 4.437 4.527 0.002 0.000 0.298 241 F C 2.507 178.323 175.800 0.027 0.000 1.096 241 F CA 1.592 59.630 58.000 0.064 0.000 1.275 241 F CB -1.078 38.046 39.000 0.208 0.000 1.008 241 F HN -0.065 nan 8.300 nan 0.000 0.480 242 E N 0.457 120.744 120.200 0.144 0.000 2.086 242 E HA -0.307 4.044 4.350 0.002 0.000 0.200 242 E C 2.227 178.804 176.600 -0.039 0.000 1.012 242 E CA 1.968 58.364 56.400 -0.007 0.000 0.812 242 E CB -0.427 29.270 29.700 -0.005 0.000 0.743 242 E HN 0.534 nan 8.360 nan 0.000 0.453 243 Q N -0.298 119.484 119.800 -0.030 0.000 2.046 243 Q HA -0.141 4.201 4.340 0.002 0.000 0.200 243 Q C 2.238 178.184 176.000 -0.089 0.000 0.975 243 Q CA 1.436 57.205 55.803 -0.056 0.000 0.836 243 Q CB -0.203 28.524 28.738 -0.018 0.000 0.896 243 Q HN 0.373 nan 8.270 nan 0.000 0.428 244 L N 1.210 122.344 121.223 -0.148 0.000 2.201 244 L HA -0.130 4.211 4.340 0.002 0.000 0.212 244 L C 2.682 179.602 176.870 0.082 0.000 1.105 244 L CA 1.145 55.927 54.840 -0.098 0.000 0.775 244 L CB -0.395 41.543 42.059 -0.200 0.000 0.913 244 L HN 0.369 nan 8.230 nan 0.000 0.440 245 S N -0.217 115.519 115.700 0.060 0.000 2.442 245 S HA -0.167 4.304 4.470 0.002 0.000 0.236 245 S C 1.957 176.484 174.600 -0.122 0.000 1.007 245 S CA 0.775 58.879 58.200 -0.162 0.000 0.965 245 S CB -0.186 62.644 63.200 -0.616 0.000 0.773 245 S HN 0.439 nan 8.310 nan 0.000 0.504 246 R N 0.813 121.262 120.500 -0.085 0.000 2.282 246 R HA 0.310 4.651 4.340 0.002 0.000 0.195 246 R C 0.715 176.988 176.300 -0.046 0.000 0.909 246 R CA 0.381 56.437 56.100 -0.074 0.000 1.039 246 R CB 0.370 30.626 30.300 -0.073 0.000 1.015 246 R HN 0.506 nan 8.270 nan 0.000 0.513 247 V N -0.695 119.198 119.914 -0.035 0.000 3.185 247 V HA 0.095 4.216 4.120 0.002 0.000 0.305 247 V C 0.496 176.575 176.094 -0.025 0.000 1.090 247 V CA -0.166 62.117 62.300 -0.028 0.000 1.107 247 V CB 1.125 32.929 31.823 -0.031 0.000 1.061 247 V HN -0.015 nan 8.190 nan 0.000 0.480 248 D N 0.328 120.715 120.400 -0.021 0.000 2.240 248 D HA 0.096 4.737 4.640 0.002 0.000 0.206 248 D C 0.153 176.436 176.300 -0.028 0.000 0.963 248 D CA 1.298 55.285 54.000 -0.021 0.000 0.863 248 D CB 0.286 41.079 40.800 -0.012 0.000 0.973 248 D HN 0.847 nan 8.370 nan 0.000 0.501 249 D N 0.286 120.669 120.400 -0.028 0.000 2.542 249 D HA 0.044 4.686 4.640 0.002 0.000 0.252 249 D C 1.396 177.653 176.300 -0.072 0.000 1.222 249 D CA -0.477 53.497 54.000 -0.044 0.000 0.895 249 D CB 1.914 42.726 40.800 0.019 0.000 1.207 249 D HN -0.142 nan 8.370 nan 0.000 0.558 250 V N 3.113 122.921 119.914 -0.177 0.000 2.594 250 V HA -0.189 3.932 4.120 0.002 0.000 0.253 250 V C 1.560 177.595 176.094 -0.099 0.000 1.069 250 V CA 1.149 63.342 62.300 -0.178 0.000 1.082 250 V CB -1.229 30.441 31.823 -0.255 0.000 0.680 250 V HN 0.458 nan 8.190 nan 0.000 0.469 251 Y N 2.492 122.799 120.300 0.011 0.000 2.421 251 Y HA -0.063 4.488 4.550 0.001 0.000 0.292 251 Y C 3.017 178.929 175.900 0.019 0.000 1.136 251 Y CA 0.949 59.061 58.100 0.019 0.000 1.255 251 Y CB -1.028 37.446 38.460 0.024 0.000 0.991 251 Y HN 0.570 nan 8.280 nan 0.000 0.552 252 S N -1.452 114.333 115.700 0.142 0.000 2.474 252 S HA -0.062 4.409 4.470 0.002 0.000 0.235 252 S C 1.636 176.281 174.600 0.076 0.000 0.997 252 S CA 1.164 59.419 58.200 0.092 0.000 0.949 252 S CB -0.680 62.555 63.200 0.058 0.000 0.766 252 S HN 0.159 nan 8.310 nan 0.000 0.517 253 V N 0.285 120.243 119.914 0.073 0.000 3.379 253 V HA 0.330 4.451 4.120 0.002 0.000 0.249 253 V C 1.917 178.082 176.094 0.117 0.000 1.184 253 V CA 0.488 62.837 62.300 0.082 0.000 1.106 253 V CB -0.105 31.747 31.823 0.048 0.000 0.826 253 V HN 0.418 nan 8.190 nan 0.000 0.465 254 L N -1.057 120.242 121.223 0.126 0.000 2.470 254 L HA 0.401 4.742 4.340 0.002 0.000 0.219 254 L C 0.601 177.554 176.870 0.139 0.000 1.071 254 L CA 0.063 54.988 54.840 0.142 0.000 0.850 254 L CB 0.320 42.461 42.059 0.136 0.000 1.040 254 L HN 0.184 nan 8.230 nan 0.000 0.475 255 R N 0.645 121.243 120.500 0.162 0.000 2.331 255 R HA -0.026 4.315 4.340 0.002 0.000 0.335 255 R C -0.601 175.718 176.300 0.032 0.000 1.014 255 R CA 0.156 56.314 56.100 0.097 0.000 0.584 255 R CB -1.245 29.092 30.300 0.060 0.000 1.771 255 R HN 0.371 nan 8.270 nan 0.000 0.422 256 Q N 0.000 119.781 119.800 -0.031 0.000 2.315 256 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 256 Q CA 0.000 55.638 55.803 -0.276 0.000 1.022 256 Q CB 0.000 28.375 28.738 -0.605 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481