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 2e6v_1_E DATA FIRST_RESID 52 DATA SEQUENCE EHLKREHSLI KPYQXXXXXX XPLWDFQGST ILTSQYVRLT PDERSKEGSI DATA SEQUENCE WNHQPCFLKD WEMHVHFKVH GTXXXNLHGD GIALWYTRDR LVPGPVFGSK DATA SEQUENCE DNFHGLAIFL DTYPNDETXX XVFPYISVMV NNGSLSYDHS KDGRWTELAG DATA SEQUENCE cTADFRNRDH DTFLAVRYSR GRLTVMTDLE DKNEWKNcID ITGVRLPTGY DATA SEQUENCE YFGASAGTGD LSDNHDIISM KLFQLMVEHT PDXXXIDWTK IEPSV 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.451 176.600 -0.248 0.000 1.382 52 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 52 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 53 H N 1.759 120.942 119.070 0.188 0.000 2.767 53 H HA 0.276 4.834 4.556 0.004 0.000 0.260 53 H C -0.151 175.278 175.328 0.169 0.000 1.172 53 H CA -0.567 55.585 56.048 0.174 0.000 1.048 53 H CB 0.685 30.554 29.762 0.178 0.000 1.697 53 H HN 0.157 nan 8.280 nan 0.000 0.606 54 L N 2.770 124.084 121.223 0.153 0.000 2.597 54 L HA 0.041 4.384 4.340 0.004 0.000 0.271 54 L C -0.013 176.814 176.870 -0.071 0.000 1.157 54 L CA -0.036 54.682 54.840 -0.203 0.000 0.928 54 L CB 0.166 42.074 42.059 -0.252 0.000 1.216 54 L HN -0.010 nan 8.230 nan 0.000 0.481 55 K N 5.404 125.771 120.400 -0.056 0.000 2.171 55 K HA 0.014 4.336 4.320 0.004 0.000 0.274 55 K C 1.048 177.638 176.600 -0.017 0.000 1.110 55 K CA -0.108 56.191 56.287 0.020 0.000 0.952 55 K CB 0.491 33.073 32.500 0.136 0.000 1.309 55 K HN 0.590 nan 8.250 nan 0.000 0.414 56 R N 3.202 123.689 120.500 -0.022 0.000 2.117 56 R HA -0.189 4.154 4.340 0.004 0.000 0.243 56 R C 1.682 177.992 176.300 0.017 0.000 1.143 56 R CA 2.028 58.130 56.100 0.002 0.000 0.968 56 R CB 0.037 30.341 30.300 0.007 0.000 0.863 56 R HN 0.568 nan 8.270 nan 0.000 0.444 57 E N -0.549 119.600 120.200 -0.085 0.000 2.267 57 E HA -0.230 4.123 4.350 0.004 0.000 0.197 57 E C 0.304 176.727 176.600 -0.296 0.000 0.998 57 E CA 1.352 57.625 56.400 -0.211 0.000 0.830 57 E CB -0.307 29.190 29.700 -0.338 0.000 0.751 57 E HN 0.611 nan 8.360 nan 0.000 0.491 58 H N -0.089 119.023 119.070 0.069 0.000 2.581 58 H HA 0.444 5.002 4.556 0.004 0.000 0.275 58 H C -0.219 175.246 175.328 0.227 0.000 1.126 58 H CA -0.260 55.825 56.048 0.062 0.000 1.097 58 H CB 0.739 30.511 29.762 0.017 0.000 1.626 58 H HN -0.035 nan 8.280 nan 0.000 0.565 59 S N 1.020 116.961 115.700 0.401 0.000 2.566 59 S HA 0.477 4.949 4.470 0.004 0.000 0.298 59 S C -0.616 174.244 174.600 0.435 0.000 1.083 59 S CA -0.662 57.748 58.200 0.350 0.000 0.978 59 S CB 2.558 65.801 63.200 0.072 0.000 1.073 59 S HN 0.162 nan 8.310 nan 0.000 0.491 60 L N 2.886 124.146 121.223 0.061 0.000 2.343 60 L HA 0.731 5.074 4.340 0.004 0.000 0.278 60 L C -1.783 175.083 176.870 -0.007 0.000 0.996 60 L CA -0.160 54.568 54.840 -0.187 0.000 0.831 60 L CB 0.515 42.118 42.059 -0.759 0.000 1.232 60 L HN 0.638 nan 8.230 nan 0.000 0.413 61 I N 4.407 124.972 120.570 -0.008 0.000 2.644 61 I HA 0.328 4.500 4.170 0.004 0.000 0.291 61 I C -0.548 175.182 176.117 -0.645 0.000 1.180 61 I CA -0.867 60.319 61.300 -0.189 0.000 1.040 61 I CB 2.018 39.960 38.000 -0.097 0.000 1.255 61 I HN 0.435 nan 8.210 nan 0.000 0.422 62 K N 5.821 125.601 120.400 -1.034 0.000 2.550 62 K HA 0.048 4.370 4.320 0.004 0.000 0.280 62 K C -1.584 174.731 176.600 -0.474 0.000 0.987 62 K CA -0.741 54.898 56.287 -1.081 0.000 1.048 62 K CB 0.292 32.439 32.500 -0.588 0.000 0.879 62 K HN 0.400 nan 8.250 nan 0.000 0.491 63 P HA -0.062 nan 4.420 nan 0.000 0.253 63 P C -0.824 176.370 177.300 -0.177 0.000 1.260 63 P CA 0.187 63.115 63.100 -0.287 0.000 0.800 63 P CB -0.049 31.589 31.700 -0.103 0.000 1.162 64 Y N -1.852 118.432 120.300 -0.026 0.000 4.234 64 Y HA -0.234 4.319 4.550 0.004 0.000 0.239 64 Y C 0.910 176.828 175.900 0.029 0.000 1.197 64 Y CA -0.367 57.721 58.100 -0.021 0.000 2.027 64 Y CB -2.725 35.698 38.460 -0.062 0.000 1.619 64 Y HN 0.179 nan 8.280 nan 0.000 0.704 74 L N -0.801 120.479 121.223 0.097 0.000 2.270 74 L HA 0.175 4.518 4.340 0.004 0.000 0.210 74 L C 0.023 176.886 176.870 -0.012 0.000 1.104 74 L CA 1.203 56.098 54.840 0.091 0.000 0.804 74 L CB -0.029 42.150 42.059 0.200 0.000 0.937 74 L HN 0.292 nan 8.230 nan 0.000 0.450 75 W N -0.702 120.697 121.300 0.165 0.000 2.936 75 W HA 0.407 5.069 4.660 0.004 0.000 0.338 75 W C -0.803 175.835 176.519 0.197 0.000 1.121 75 W CA -0.736 56.738 57.345 0.215 0.000 1.209 75 W CB 1.210 30.796 29.460 0.209 0.000 1.420 75 W HN -0.246 nan 8.180 nan 0.000 0.516 76 D N 1.791 122.450 120.400 0.431 0.000 2.433 76 D HA 0.594 5.236 4.640 0.004 0.000 0.236 76 D C -0.861 175.663 176.300 0.373 0.000 1.026 76 D CA -0.380 53.771 54.000 0.251 0.000 0.884 76 D CB 2.341 43.214 40.800 0.121 0.000 1.384 76 D HN 0.237 nan 8.370 nan 0.000 0.477 77 F N -0.913 119.145 119.950 0.179 0.000 2.692 77 F HA 0.706 5.234 4.527 0.002 0.000 0.320 77 F C -0.963 174.907 175.800 0.117 0.000 1.123 77 F CA -0.850 57.251 58.000 0.168 0.000 0.961 77 F CB 2.154 41.224 39.000 0.117 0.000 1.383 77 F HN 0.253 nan 8.300 nan 0.000 0.483 78 Q N 0.948 120.978 119.800 0.383 0.000 2.791 78 Q HA 0.485 4.828 4.340 0.004 0.000 0.280 78 Q C -0.234 175.891 176.000 0.207 0.000 0.928 78 Q CA -0.040 55.883 55.803 0.200 0.000 0.819 78 Q CB 1.759 30.575 28.738 0.131 0.000 1.552 78 Q HN 2.035 nan 8.270 nan 0.000 0.410 79 G N 1.266 110.147 108.800 0.136 0.000 2.528 79 G HA2 -0.342 3.621 3.960 0.004 0.000 0.262 79 G HA3 -0.342 3.621 3.960 0.004 0.000 0.262 79 G C 0.521 175.494 174.900 0.121 0.000 1.200 79 G CA 0.571 45.740 45.100 0.114 0.000 0.951 79 G HN 1.486 nan 8.290 nan 0.000 0.566 80 S N -0.493 115.270 115.700 0.105 0.000 2.603 80 S HA 0.232 4.705 4.470 0.004 0.000 0.229 80 S C 1.112 175.768 174.600 0.092 0.000 0.972 80 S CA 1.546 59.800 58.200 0.091 0.000 0.935 80 S CB -0.334 62.910 63.200 0.074 0.000 0.769 80 S HN 1.180 nan 8.310 nan 0.000 0.536 81 T N 4.192 118.818 114.554 0.119 0.000 2.905 81 T HA 0.305 4.658 4.350 0.004 0.000 0.299 81 T C 0.129 174.818 174.700 -0.019 0.000 1.024 81 T CA 0.224 62.357 62.100 0.054 0.000 1.151 81 T CB -0.085 68.845 68.868 0.102 0.000 0.987 81 T HN 0.575 nan 8.240 nan 0.000 0.535 82 I N 1.909 122.401 120.570 -0.130 0.000 2.689 82 I HA 0.620 4.793 4.170 0.004 0.000 0.299 82 I C -1.170 174.736 176.117 -0.351 0.000 1.059 82 I CA -1.347 59.840 61.300 -0.189 0.000 1.055 82 I CB 1.769 39.744 38.000 -0.041 0.000 1.243 82 I HN 0.334 nan 8.210 nan 0.000 0.425 83 L N 5.810 126.787 121.223 -0.409 0.000 2.282 83 L HA 0.579 4.921 4.340 0.004 0.000 0.288 83 L C 0.003 176.731 176.870 -0.237 0.000 1.033 83 L CA 0.329 54.925 54.840 -0.406 0.000 0.807 83 L CB 1.336 43.149 42.059 -0.409 0.000 1.209 83 L HN 1.058 nan 8.230 nan 0.000 0.423 84 T N 0.127 114.509 114.554 -0.286 0.000 2.883 84 T HA 0.333 4.686 4.350 0.004 0.000 0.284 84 T C 1.147 175.724 174.700 -0.205 0.000 1.041 84 T CA 0.104 62.036 62.100 -0.279 0.000 1.007 84 T CB 1.283 69.852 68.868 -0.499 0.000 1.220 84 T HN 0.573 nan 8.240 nan 0.000 0.552 85 S N -0.463 115.132 115.700 -0.175 0.000 2.453 85 S HA -0.072 4.400 4.470 0.004 0.000 0.231 85 S C 1.640 176.212 174.600 -0.045 0.000 1.005 85 S CA 0.640 58.804 58.200 -0.060 0.000 0.949 85 S CB -0.588 62.569 63.200 -0.071 0.000 0.774 85 S HN 0.743 nan 8.310 nan 0.000 0.510 86 Q N -0.222 119.423 119.800 -0.259 0.000 2.378 86 Q HA 0.300 4.642 4.340 0.004 0.000 0.216 86 Q C -0.770 175.212 176.000 -0.029 0.000 0.892 86 Q CA 0.034 55.726 55.803 -0.185 0.000 0.931 86 Q CB 0.691 29.305 28.738 -0.207 0.000 1.086 86 Q HN 0.893 nan 8.270 nan 0.000 0.528 87 Y N -4.946 115.404 120.300 0.084 0.000 2.662 87 Y HA 0.433 4.985 4.550 0.004 0.000 0.334 87 Y C -1.088 174.600 175.900 -0.352 0.000 1.185 87 Y CA -1.708 56.344 58.100 -0.081 0.000 1.074 87 Y CB 0.508 38.911 38.460 -0.095 0.000 1.330 87 Y HN -0.387 nan 8.280 nan 0.000 0.458 88 V N 2.835 122.603 119.914 -0.244 0.000 2.408 88 V HA 0.402 4.525 4.120 0.004 0.000 0.267 88 V C 0.109 176.178 176.094 -0.043 0.000 1.047 88 V CA -0.393 61.734 62.300 -0.288 0.000 0.937 88 V CB 0.783 32.351 31.823 -0.425 0.000 0.999 88 V HN 0.725 nan 8.190 nan 0.000 0.472 89 R N 4.456 124.974 120.500 0.029 0.000 2.198 89 R HA 0.430 4.773 4.340 0.004 0.000 0.339 89 R C 0.546 176.842 176.300 -0.007 0.000 1.020 89 R CA -0.399 55.716 56.100 0.025 0.000 0.864 89 R CB 0.628 30.977 30.300 0.082 0.000 1.105 89 R HN 0.752 nan 8.270 nan 0.000 0.463 90 L N 2.168 123.404 121.223 0.023 0.000 2.049 90 L HA 0.041 4.384 4.340 0.004 0.000 0.203 90 L C 1.023 177.943 176.870 0.083 0.000 1.074 90 L CA 1.084 55.954 54.840 0.050 0.000 0.749 90 L CB -0.123 41.978 42.059 0.070 0.000 0.907 90 L HN 0.680 nan 8.230 nan 0.000 0.439 91 T N -3.154 111.475 114.554 0.126 0.000 2.893 91 T HA 0.587 4.940 4.350 0.004 0.000 0.291 91 T C -2.786 171.962 174.700 0.081 0.000 1.028 91 T CA -2.108 60.069 62.100 0.128 0.000 0.995 91 T CB 2.526 71.517 68.868 0.206 0.000 1.051 91 T HN -0.235 nan 8.240 nan 0.000 0.470 92 P HA 0.383 nan 4.420 nan 0.000 0.287 92 P C -0.480 176.805 177.300 -0.026 0.000 1.296 92 P CA -0.475 62.614 63.100 -0.018 0.000 0.811 92 P CB 0.533 32.229 31.700 -0.006 0.000 1.211 93 D N 0.025 120.379 120.400 -0.077 0.000 2.848 93 D HA 0.084 4.726 4.640 0.004 0.000 0.232 93 D C -0.511 175.772 176.300 -0.028 0.000 1.107 93 D CA 0.552 54.508 54.000 -0.074 0.000 1.020 93 D CB -0.756 39.972 40.800 -0.120 0.000 1.148 93 D HN 0.233 nan 8.370 nan 0.000 0.453 94 E N -0.197 120.003 120.200 -0.001 0.000 2.340 94 E HA 0.375 4.727 4.350 0.004 0.000 0.273 94 E C -0.172 176.440 176.600 0.020 0.000 0.891 94 E CA -0.910 55.494 56.400 0.006 0.000 0.757 94 E CB 1.926 31.631 29.700 0.009 0.000 1.231 94 E HN 0.077 nan 8.360 nan 0.000 0.439 95 R N 0.637 121.144 120.500 0.011 0.000 2.738 95 R HA 0.215 4.557 4.340 0.004 0.000 0.268 95 R C -0.140 176.171 176.300 0.018 0.000 1.062 95 R CA -0.046 56.061 56.100 0.012 0.000 1.158 95 R CB 0.317 30.617 30.300 -0.001 0.000 1.046 95 R HN 0.544 nan 8.270 nan 0.000 0.493 96 S N 0.761 116.472 115.700 0.017 0.000 3.628 96 S HA -0.113 4.360 4.470 0.004 0.000 0.373 96 S C -0.682 173.933 174.600 0.025 0.000 0.968 96 S CA 0.998 59.207 58.200 0.014 0.000 1.215 96 S CB -0.743 62.461 63.200 0.005 0.000 0.912 96 S HN 0.380 nan 8.310 nan 0.000 0.495 97 K N 1.492 121.917 120.400 0.041 0.000 2.259 97 K HA 0.616 4.939 4.320 0.004 0.000 0.249 97 K C 0.018 176.653 176.600 0.059 0.000 0.942 97 K CA -0.546 55.772 56.287 0.053 0.000 0.816 97 K CB 1.544 34.083 32.500 0.065 0.000 1.155 97 K HN 0.399 nan 8.250 nan 0.000 0.428 98 E N 0.279 120.517 120.200 0.064 0.000 2.263 98 E HA 0.581 4.933 4.350 0.004 0.000 0.268 98 E C -0.808 175.850 176.600 0.097 0.000 0.884 98 E CA -0.825 55.621 56.400 0.076 0.000 0.766 98 E CB 2.350 32.086 29.700 0.060 0.000 1.196 98 E HN 0.747 nan 8.360 nan 0.000 0.416 99 G N 0.854 109.726 108.800 0.119 0.000 2.733 99 G HA2 0.599 4.562 3.960 0.004 0.000 0.297 99 G HA3 0.599 4.562 3.960 0.004 0.000 0.297 99 G C -1.086 173.917 174.900 0.171 0.000 1.422 99 G CA -0.510 44.673 45.100 0.140 0.000 0.942 99 G HN 0.432 nan 8.290 nan 0.000 0.510 100 S N -0.670 115.159 115.700 0.215 0.000 2.596 100 S HA 0.826 5.298 4.470 0.004 0.000 0.270 100 S C -1.225 173.538 174.600 0.271 0.000 1.155 100 S CA -0.821 57.519 58.200 0.234 0.000 0.827 100 S CB 1.623 65.069 63.200 0.409 0.000 1.130 100 S HN 1.054 nan 8.310 nan 0.000 0.467 101 I N -0.673 119.980 120.570 0.139 0.000 2.730 101 I HA 0.797 4.970 4.170 0.004 0.000 0.298 101 I C -1.593 174.621 176.117 0.161 0.000 1.089 101 I CA -0.514 60.960 61.300 0.290 0.000 1.041 101 I CB 1.660 39.773 38.000 0.189 0.000 1.235 101 I HN 0.784 nan 8.210 nan 0.000 0.423 102 W N 2.336 123.911 121.300 0.458 0.000 3.129 102 W HA 0.429 5.091 4.660 0.003 0.000 0.333 102 W C -0.166 176.458 176.519 0.175 0.000 1.141 102 W CA -0.396 57.142 57.345 0.323 0.000 1.224 102 W CB 1.523 31.010 29.460 0.045 0.000 1.393 102 W HN 0.474 nan 8.180 nan 0.000 0.499 103 N N 2.026 120.685 118.700 -0.069 0.000 2.447 103 N HA -0.112 4.631 4.740 0.004 0.000 0.263 103 N C 1.061 176.501 175.510 -0.116 0.000 1.226 103 N CA 0.277 52.888 53.050 -0.731 0.000 0.906 103 N CB 0.609 38.682 38.487 -0.690 0.000 1.060 103 N HN 0.680 nan 8.380 nan 0.000 0.468 104 H N 2.252 121.194 119.070 -0.213 0.000 2.326 104 H HA 0.015 4.574 4.556 0.005 0.000 0.301 104 H C 0.156 175.536 175.328 0.088 0.000 1.081 104 H CA 1.437 57.451 56.048 -0.056 0.000 1.334 104 H CB 0.358 30.096 29.762 -0.040 0.000 1.385 104 H HN 0.542 nan 8.280 nan 0.000 0.504 105 Q N 2.215 122.074 119.800 0.099 0.000 2.267 105 Q HA 0.223 4.565 4.340 0.004 0.000 0.255 105 Q C -2.267 173.812 176.000 0.131 0.000 0.923 105 Q CA -2.354 53.516 55.803 0.112 0.000 0.925 105 Q CB 1.013 29.801 28.738 0.085 0.000 1.195 105 Q HN 0.387 nan 8.270 nan 0.000 0.417 106 P HA 0.067 nan 4.420 nan 0.000 0.274 106 P C -0.427 176.586 177.300 -0.479 0.000 1.237 106 P CA -0.403 62.299 63.100 -0.663 0.000 0.793 106 P CB 0.839 31.938 31.700 -1.002 0.000 0.977 107 C N 3.247 122.139 119.300 -0.680 0.000 2.273 107 C HA 0.513 4.976 4.460 0.004 0.000 0.328 107 C C 0.303 174.992 174.990 -0.503 0.000 1.275 107 C CA -0.502 58.167 59.018 -0.583 0.000 1.704 107 C CB -1.803 25.576 27.740 -0.602 0.000 2.326 107 C HN 0.487 nan 8.230 nan 0.000 0.517 108 F N 5.444 125.418 119.950 0.040 0.000 2.850 108 F HA 0.375 4.904 4.527 0.004 0.000 0.306 108 F C 0.484 176.321 175.800 0.062 0.000 1.162 108 F CA -0.362 57.671 58.000 0.055 0.000 1.327 108 F CB 0.101 39.126 39.000 0.041 0.000 0.953 108 F HN 0.369 nan 8.300 nan 0.000 0.507 109 L N 0.933 122.294 121.223 0.230 0.000 2.312 109 L HA 0.311 4.654 4.340 0.004 0.000 0.281 109 L C 1.185 178.204 176.870 0.249 0.000 1.070 109 L CA -0.419 54.557 54.840 0.227 0.000 0.805 109 L CB 1.677 43.917 42.059 0.302 0.000 1.174 109 L HN 0.194 nan 8.230 nan 0.000 0.434 110 K N 0.800 121.211 120.400 0.019 0.000 2.137 110 K HA 0.057 4.380 4.320 0.004 0.000 0.202 110 K C -0.421 176.183 176.600 0.006 0.000 1.052 110 K CA 0.690 56.909 56.287 -0.115 0.000 0.961 110 K CB 0.278 32.364 32.500 -0.690 0.000 0.741 110 K HN 0.597 nan 8.250 nan 0.000 0.452 111 D N 0.701 121.121 120.400 0.033 0.000 2.505 111 D HA 0.168 4.810 4.640 0.004 0.000 0.250 111 D C -0.582 175.788 176.300 0.117 0.000 1.164 111 D CA -0.364 53.615 54.000 -0.035 0.000 0.870 111 D CB 0.980 41.768 40.800 -0.020 0.000 1.160 111 D HN 0.185 nan 8.370 nan 0.000 0.549 112 W N 0.832 122.178 121.300 0.076 0.000 3.107 112 W HA 0.598 5.261 4.660 0.005 0.000 0.331 112 W C -1.215 175.357 176.519 0.089 0.000 1.204 112 W CA -0.958 56.444 57.345 0.096 0.000 1.184 112 W CB 1.617 31.155 29.460 0.130 0.000 1.421 112 W HN 0.158 nan 8.180 nan 0.000 0.544 113 E N 2.474 122.959 120.200 0.474 0.000 2.218 113 E HA 0.422 4.774 4.350 0.004 0.000 0.263 113 E C -1.481 175.396 176.600 0.462 0.000 0.879 113 E CA -0.909 55.728 56.400 0.395 0.000 0.762 113 E CB 1.983 31.794 29.700 0.184 0.000 1.166 113 E HN 0.423 nan 8.360 nan 0.000 0.415 114 M N 4.757 124.636 119.600 0.464 0.000 2.101 114 M HA 0.275 4.758 4.480 0.004 0.000 0.340 114 M C -1.686 174.841 176.300 0.379 0.000 1.057 114 M CA -0.211 55.231 55.300 0.236 0.000 0.984 114 M CB 0.798 33.390 32.600 -0.014 0.000 1.560 114 M HN 0.479 nan 8.290 nan 0.000 0.435 115 H N 3.929 123.141 119.070 0.236 0.000 2.552 115 H HA 0.578 5.136 4.556 0.004 0.000 0.311 115 H C -1.058 174.451 175.328 0.301 0.000 1.071 115 H CA -0.956 55.279 56.048 0.312 0.000 1.307 115 H CB 1.093 31.137 29.762 0.470 0.000 1.416 115 H HN 0.465 nan 8.280 nan 0.000 0.464 116 V N 4.299 124.471 119.914 0.430 0.000 2.407 116 V HA 0.045 4.168 4.120 0.004 0.000 0.291 116 V C -0.119 176.298 176.094 0.538 0.000 1.018 116 V CA -0.680 61.849 62.300 0.381 0.000 0.842 116 V CB 1.324 33.286 31.823 0.233 0.000 0.996 116 V HN 0.811 nan 8.190 nan 0.000 0.426 117 H N 6.157 125.410 119.070 0.305 0.000 2.705 117 H HA 0.580 5.139 4.556 0.005 0.000 0.291 117 H C -1.025 174.306 175.328 0.005 0.000 1.085 117 H CA -0.667 55.392 56.048 0.018 0.000 1.357 117 H CB 0.652 30.434 29.762 0.033 0.000 1.419 117 H HN 0.640 nan 8.280 nan 0.000 0.462 118 F N 2.658 122.592 119.950 -0.027 0.000 2.603 118 F HA 0.591 5.120 4.527 0.004 0.000 0.317 118 F C -1.557 174.166 175.800 -0.127 0.000 1.066 118 F CA -1.400 56.532 58.000 -0.114 0.000 0.941 118 F CB 1.608 40.549 39.000 -0.098 0.000 1.291 118 F HN 0.281 nan 8.300 nan 0.000 0.472 119 K N 2.015 122.406 120.400 -0.015 0.000 2.541 119 K HA 0.674 4.996 4.320 0.004 0.000 0.250 119 K C -2.233 174.481 176.600 0.190 0.000 0.950 119 K CA -0.727 55.518 56.287 -0.069 0.000 0.805 119 K CB 2.317 34.647 32.500 -0.283 0.000 1.166 119 K HN 0.712 nan 8.250 nan 0.000 0.430 120 V N 5.185 125.260 119.914 0.268 0.000 2.357 120 V HA 0.470 4.592 4.120 0.004 0.000 0.284 120 V C -0.924 175.273 176.094 0.170 0.000 1.018 120 V CA -0.635 61.802 62.300 0.227 0.000 0.841 120 V CB 0.828 32.898 31.823 0.412 0.000 0.991 120 V HN 0.972 nan 8.190 nan 0.000 0.437 121 H N 2.215 121.191 119.070 -0.156 0.000 3.079 121 H HA 0.915 5.474 4.556 0.004 0.000 0.356 121 H C -0.264 174.971 175.328 -0.156 0.000 1.221 121 H CA -0.337 55.619 56.048 -0.152 0.000 1.185 121 H CB 2.186 31.863 29.762 -0.143 0.000 1.882 121 H HN 0.834 nan 8.280 nan 0.000 0.543 122 G N 0.226 108.948 108.800 -0.129 0.000 2.578 122 G HA2 0.550 4.513 3.960 0.004 0.000 0.302 122 G HA3 0.550 4.513 3.960 0.004 0.000 0.302 122 G C -1.021 173.839 174.900 -0.067 0.000 1.243 122 G CA -0.317 44.694 45.100 -0.148 0.000 0.843 122 G HN 1.100 nan 8.290 nan 0.000 0.486 128 L N 3.763 124.954 121.223 -0.054 0.000 2.264 128 L HA 0.528 4.870 4.340 0.004 0.000 0.287 128 L C -0.200 176.564 176.870 -0.177 0.000 1.039 128 L CA -0.448 54.258 54.840 -0.224 0.000 0.829 128 L CB 0.858 42.824 42.059 -0.156 0.000 1.211 128 L HN 0.244 nan 8.230 nan 0.000 0.427 129 H N 1.141 120.158 119.070 -0.089 0.000 3.017 129 H HA 0.953 5.511 4.556 0.004 0.000 0.346 129 H C -0.521 174.804 175.328 -0.005 0.000 1.286 129 H CA -0.984 55.039 56.048 -0.041 0.000 1.120 129 H CB 2.315 32.084 29.762 0.013 0.000 1.860 129 H HN 0.611 nan 8.280 nan 0.000 0.542 130 G N -0.075 108.877 108.800 0.253 0.000 2.320 130 G HA2 0.083 4.045 3.960 0.004 0.000 0.296 130 G HA3 0.083 4.045 3.960 0.004 0.000 0.296 130 G C -0.992 174.157 174.900 0.415 0.000 1.306 130 G CA -0.417 44.883 45.100 0.333 0.000 0.836 130 G HN 0.519 nan 8.290 nan 0.000 0.517 131 D N -0.350 120.299 120.400 0.415 0.000 2.392 131 D HA 0.397 5.040 4.640 0.004 0.000 0.206 131 D C 1.319 177.992 176.300 0.621 0.000 1.046 131 D CA 1.639 55.910 54.000 0.452 0.000 0.865 131 D CB 1.325 42.331 40.800 0.343 0.000 0.969 131 D HN 1.316 nan 8.370 nan 0.000 0.509 132 G N 0.553 109.657 108.800 0.507 0.000 2.331 132 G HA2 -0.032 3.931 3.960 0.004 0.000 0.479 132 G HA3 -0.032 3.931 3.960 0.004 0.000 0.479 132 G C -1.349 173.499 174.900 -0.087 0.000 1.262 132 G CA -0.855 44.466 45.100 0.367 0.000 1.029 132 G HN 0.078 nan 8.290 nan 0.000 0.487 133 I N 0.704 121.145 120.570 -0.215 0.000 2.647 133 I HA 0.679 4.851 4.170 0.004 0.000 0.295 133 I C 0.388 176.193 176.117 -0.520 0.000 1.078 133 I CA -0.863 60.264 61.300 -0.290 0.000 1.048 133 I CB 2.154 40.012 38.000 -0.236 0.000 1.239 133 I HN 1.103 nan 8.210 nan 0.000 0.421 134 A N 6.836 129.428 122.820 -0.380 0.000 2.350 134 A HA 0.876 5.199 4.320 0.004 0.000 0.324 134 A C -1.064 176.091 177.584 -0.715 0.000 1.118 134 A CA -0.500 51.187 52.037 -0.584 0.000 0.783 134 A CB 1.052 19.753 19.000 -0.498 0.000 1.236 134 A HN 0.634 nan 8.150 nan 0.000 0.457 135 L N 1.013 121.739 121.223 -0.828 0.000 2.317 135 L HA 0.589 4.932 4.340 0.004 0.000 0.281 135 L C -1.112 175.314 176.870 -0.740 0.000 1.024 135 L CA -0.361 54.112 54.840 -0.612 0.000 0.810 135 L CB 1.417 43.275 42.059 -0.334 0.000 1.240 135 L HN 0.807 nan 8.230 nan 0.000 0.427 136 W N 1.904 123.121 121.300 -0.137 0.000 2.666 136 W HA 0.467 5.130 4.660 0.004 0.000 0.334 136 W C -0.914 175.671 176.519 0.109 0.000 1.051 136 W CA -0.556 56.740 57.345 -0.082 0.000 1.224 136 W CB 1.444 30.799 29.460 -0.176 0.000 1.405 136 W HN 0.235 nan 8.180 nan 0.000 0.513 137 Y N 3.608 124.054 120.300 0.243 0.000 2.535 137 Y HA 0.497 5.050 4.550 0.004 0.000 0.341 137 Y C -0.330 175.738 175.900 0.281 0.000 1.041 137 Y CA -0.735 57.420 58.100 0.092 0.000 1.307 137 Y CB 0.569 39.023 38.460 -0.011 0.000 1.095 137 Y HN 0.416 nan 8.280 nan 0.000 0.534 138 T N 0.637 115.191 114.554 -0.001 0.000 2.887 138 T HA 0.392 4.745 4.350 0.004 0.000 0.292 138 T C 0.721 174.856 174.700 -0.941 0.000 1.087 138 T CA -1.033 60.920 62.100 -0.246 0.000 1.009 138 T CB 2.242 71.163 68.868 0.087 0.000 1.203 138 T HN 0.567 nan 8.240 nan 0.000 0.518 139 R N 0.070 119.784 120.500 -1.310 0.000 2.075 139 R HA -0.007 4.336 4.340 0.004 0.000 0.232 139 R C -0.172 175.875 176.300 -0.422 0.000 1.126 139 R CA 1.200 56.625 56.100 -1.125 0.000 0.963 139 R CB -0.159 29.739 30.300 -0.669 0.000 0.858 139 R HN 0.693 nan 8.270 nan 0.000 0.435 140 D N -0.019 120.146 120.400 -0.392 0.000 2.437 140 D HA 0.229 4.871 4.640 0.004 0.000 0.259 140 D C -0.258 175.601 176.300 -0.734 0.000 1.118 140 D CA -0.275 53.462 54.000 -0.437 0.000 1.017 140 D CB 1.134 41.695 40.800 -0.399 0.000 1.120 140 D HN 0.235 nan 8.370 nan 0.000 0.541 141 R N -0.925 118.985 120.500 -0.984 0.000 2.664 141 R HA 0.398 4.741 4.340 0.004 0.000 0.266 141 R C -0.816 174.733 176.300 -1.252 0.000 1.046 141 R CA -0.849 54.265 56.100 -1.642 0.000 0.885 141 R CB 0.527 30.049 30.300 -1.298 0.000 1.254 141 R HN 0.390 nan 8.270 nan 0.000 0.465 142 L N 0.366 120.667 121.223 -1.536 0.000 3.597 142 L HA -0.165 4.177 4.340 0.004 0.000 0.440 142 L C -1.005 175.598 176.870 -0.446 0.000 1.277 142 L CA 0.160 54.593 54.840 -0.677 0.000 0.852 142 L CB -1.209 40.614 42.059 -0.393 0.000 1.708 142 L HN 0.467 nan 8.230 nan 0.000 0.885 143 V N -0.296 119.341 119.914 -0.463 0.000 2.325 143 V HA 0.380 4.503 4.120 0.004 0.000 0.280 143 V C -1.704 174.304 176.094 -0.144 0.000 1.016 143 V CA -1.449 60.687 62.300 -0.273 0.000 0.818 143 V CB 1.287 32.934 31.823 -0.294 0.000 1.019 143 V HN -0.001 nan 8.190 nan 0.000 0.434 144 P HA 0.494 nan 4.420 nan 0.000 0.270 144 P C 0.465 177.757 177.300 -0.013 0.000 1.227 144 P CA 0.472 63.566 63.100 -0.010 0.000 0.788 144 P CB 0.853 32.552 31.700 -0.001 0.000 0.926 145 G N 0.213 109.022 108.800 0.016 0.000 2.325 145 G HA2 0.290 4.253 3.960 0.004 0.000 0.295 145 G HA3 0.290 4.253 3.960 0.004 0.000 0.295 145 G C -2.831 172.081 174.900 0.020 0.000 1.274 145 G CA -0.512 44.599 45.100 0.019 0.000 0.857 145 G HN 0.248 nan 8.290 nan 0.000 0.499 146 P HA 0.218 nan 4.420 nan 0.000 0.267 146 P C 0.329 177.588 177.300 -0.069 0.000 1.289 146 P CA 0.182 63.242 63.100 -0.067 0.000 0.866 146 P CB 0.695 32.351 31.700 -0.074 0.000 1.309 147 V N 2.008 121.967 119.914 0.074 0.000 2.162 147 V HA 0.189 4.312 4.120 0.004 0.000 0.255 147 V C 0.126 176.391 176.094 0.285 0.000 1.304 147 V CA -0.377 61.978 62.300 0.091 0.000 1.198 147 V CB -2.329 29.698 31.823 0.341 0.000 1.333 147 V HN 0.039 nan 8.190 nan 0.000 0.493 148 F N 2.466 122.471 119.950 0.093 0.000 3.027 148 F HA -0.196 4.333 4.527 0.004 0.000 0.276 148 F C 1.586 177.483 175.800 0.162 0.000 0.967 148 F CA 1.010 59.073 58.000 0.105 0.000 0.929 148 F CB -1.720 37.317 39.000 0.062 0.000 0.873 148 F HN 0.718 nan 8.300 nan 0.000 0.787 149 G N -0.988 107.930 108.800 0.197 0.000 2.176 149 G HA2 -0.123 3.840 3.960 0.004 0.000 0.253 149 G HA3 -0.123 3.840 3.960 0.004 0.000 0.253 149 G C 0.176 175.176 174.900 0.167 0.000 0.979 149 G CA 0.295 45.492 45.100 0.162 0.000 0.641 149 G HN 1.004 nan 8.290 nan 0.000 0.530 150 S N -0.509 115.307 115.700 0.193 0.000 2.671 150 S HA 0.662 5.135 4.470 0.004 0.000 0.299 150 S C 0.237 174.848 174.600 0.019 0.000 1.116 150 S CA 0.076 58.308 58.200 0.053 0.000 0.912 150 S CB 1.086 64.205 63.200 -0.135 0.000 1.130 150 S HN 0.839 nan 8.310 nan 0.000 0.501 151 K N 1.828 122.183 120.400 -0.075 0.000 2.401 151 K HA 0.096 4.418 4.320 0.004 0.000 0.278 151 K C -0.429 176.281 176.600 0.183 0.000 1.018 151 K CA -0.148 56.149 56.287 0.017 0.000 0.981 151 K CB 0.305 32.782 32.500 -0.037 0.000 0.933 151 K HN 0.513 nan 8.250 nan 0.000 0.477 152 D N 2.366 122.903 120.400 0.229 0.000 2.360 152 D HA 0.022 4.664 4.640 0.004 0.000 0.242 152 D C -0.380 176.077 176.300 0.261 0.000 1.184 152 D CA 0.358 54.557 54.000 0.332 0.000 0.930 152 D CB 0.165 41.109 40.800 0.240 0.000 1.161 152 D HN 0.775 nan 8.370 nan 0.000 0.447 153 N N 0.367 119.182 118.700 0.191 0.000 2.746 153 N HA -0.232 4.511 4.740 0.004 0.000 0.250 153 N C -0.751 174.832 175.510 0.122 0.000 1.055 153 N CA 0.521 53.602 53.050 0.052 0.000 0.699 153 N CB -1.559 36.969 38.487 0.069 0.000 0.919 153 N HN 0.279 nan 8.380 nan 0.000 0.548 154 F N -1.338 118.743 119.950 0.217 0.000 2.370 154 F HA 0.518 5.047 4.527 0.005 0.000 0.324 154 F C 0.852 176.824 175.800 0.287 0.000 1.116 154 F CA -0.837 57.299 58.000 0.226 0.000 1.123 154 F CB 0.725 39.853 39.000 0.212 0.000 1.238 154 F HN 0.051 nan 8.300 nan 0.000 0.536 155 H N 1.272 120.500 119.070 0.263 0.000 2.597 155 H HA 0.544 5.102 4.556 0.004 0.000 0.303 155 H C 0.513 176.079 175.328 0.397 0.000 1.057 155 H CA -0.093 56.094 56.048 0.233 0.000 1.261 155 H CB 0.739 30.573 29.762 0.120 0.000 1.397 155 H HN 1.078 nan 8.280 nan 0.000 0.461 156 G N 2.238 111.408 108.800 0.617 0.000 2.250 156 G HA2 -0.141 3.822 3.960 0.004 0.000 0.189 156 G HA3 -0.141 3.822 3.960 0.004 0.000 0.189 156 G C -1.799 173.460 174.900 0.599 0.000 1.298 156 G CA -0.823 44.681 45.100 0.672 0.000 1.246 156 G HN 0.484 nan 8.290 nan 0.000 0.513 157 L N 1.161 122.695 121.223 0.517 0.000 2.322 157 L HA 0.920 5.263 4.340 0.004 0.000 0.281 157 L C 0.297 177.242 176.870 0.124 0.000 1.014 157 L CA 0.217 55.252 54.840 0.325 0.000 0.815 157 L CB 1.376 43.589 42.059 0.256 0.000 1.247 157 L HN 1.873 nan 8.230 nan 0.000 0.421 158 A N 5.345 128.069 122.820 -0.161 0.000 2.393 158 A HA 0.826 5.148 4.320 0.004 0.000 0.306 158 A C -1.320 175.724 177.584 -0.900 0.000 1.050 158 A CA -0.430 51.126 52.037 -0.801 0.000 0.724 158 A CB 0.999 19.185 19.000 -1.357 0.000 1.248 158 A HN 0.562 nan 8.150 nan 0.000 0.424 159 I N 2.110 122.144 120.570 -0.893 0.000 2.362 159 I HA 0.460 4.633 4.170 0.004 0.000 0.289 159 I C -1.224 174.446 176.117 -0.745 0.000 0.994 159 I CA -0.037 60.857 61.300 -0.676 0.000 1.158 159 I CB 1.176 38.942 38.000 -0.389 0.000 1.315 159 I HN 0.424 nan 8.210 nan 0.000 0.451 160 F N 6.817 126.532 119.950 -0.391 0.000 2.388 160 F HA 0.511 5.040 4.527 0.004 0.000 0.358 160 F C -0.366 175.180 175.800 -0.424 0.000 1.122 160 F CA -1.034 56.656 58.000 -0.517 0.000 1.056 160 F CB 1.017 39.847 39.000 -0.284 0.000 1.155 160 F HN 0.117 nan 8.300 nan 0.000 0.461 161 L N 4.072 125.080 121.223 -0.359 0.000 2.283 161 L HA 0.347 4.690 4.340 0.004 0.000 0.281 161 L C -0.318 176.615 176.870 0.106 0.000 1.033 161 L CA -0.135 54.586 54.840 -0.198 0.000 0.848 161 L CB 0.638 42.296 42.059 -0.668 0.000 1.226 161 L HN 0.384 nan 8.230 nan 0.000 0.429 162 D N 1.101 121.725 120.400 0.373 0.000 2.414 162 D HA 0.219 4.862 4.640 0.004 0.000 0.232 162 D C 0.965 177.637 176.300 0.621 0.000 1.070 162 D CA -0.154 54.155 54.000 0.515 0.000 0.839 162 D CB 1.680 42.822 40.800 0.570 0.000 1.079 162 D HN 0.581 nan 8.370 nan 0.000 0.521 163 T N 0.866 115.789 114.554 0.615 0.000 3.060 163 T HA 0.082 4.435 4.350 0.004 0.000 0.249 163 T C 0.313 175.371 174.700 0.596 0.000 1.079 163 T CA 0.025 62.451 62.100 0.543 0.000 1.013 163 T CB -0.086 69.090 68.868 0.513 0.000 0.975 163 T HN 0.326 nan 8.240 nan 0.000 0.518 164 Y N 2.711 123.222 120.300 0.352 0.000 2.354 164 Y HA 0.489 5.042 4.550 0.005 0.000 0.330 164 Y C -3.010 172.722 175.900 -0.280 0.000 1.011 164 Y CA -3.252 54.854 58.100 0.010 0.000 1.099 164 Y CB 2.148 40.615 38.460 0.012 0.000 1.179 164 Y HN -0.104 nan 8.280 nan 0.000 0.442 165 P HA 0.149 nan 4.420 nan 0.000 0.271 165 P C -0.754 175.793 177.300 -1.256 0.000 1.233 165 P CA 0.310 62.432 63.100 -1.630 0.000 0.764 165 P CB 1.158 31.981 31.700 -1.462 0.000 0.825 166 N N 0.888 119.173 118.700 -0.692 0.000 2.322 166 N HA -0.017 4.725 4.740 0.004 0.000 0.181 166 N C 0.053 175.397 175.510 -0.276 0.000 1.088 166 N CA 0.546 53.344 53.050 -0.420 0.000 0.885 166 N CB -0.114 38.217 38.487 -0.259 0.000 1.013 166 N HN 0.439 nan 8.380 nan 0.000 0.472 167 D N 0.774 121.021 120.400 -0.255 0.000 2.411 167 D HA 0.093 4.736 4.640 0.004 0.000 0.225 167 D C -0.068 176.124 176.300 -0.180 0.000 1.156 167 D CA -0.052 53.857 54.000 -0.152 0.000 0.874 167 D CB 0.459 41.222 40.800 -0.062 0.000 1.034 167 D HN 0.051 nan 8.370 nan 0.000 0.502 168 E N 1.653 121.762 120.200 -0.150 0.000 2.461 168 E HA 0.031 4.384 4.350 0.004 0.000 0.196 168 E C 0.717 177.264 176.600 -0.089 0.000 1.129 168 E CA 0.184 56.501 56.400 -0.138 0.000 0.902 168 E CB 0.064 29.704 29.700 -0.099 0.000 0.963 168 E HN 0.582 nan 8.360 nan 0.000 0.503 174 F N 3.702 123.703 119.950 0.085 0.000 2.450 174 F HA 0.833 5.362 4.527 0.004 0.000 0.328 174 F C -1.705 174.135 175.800 0.067 0.000 1.068 174 F CA -2.488 55.584 58.000 0.119 0.000 1.007 174 F CB 0.930 39.989 39.000 0.099 0.000 1.251 174 F HN 0.247 nan 8.300 nan 0.000 0.492 175 P HA 0.092 nan 4.420 nan 0.000 0.270 175 P C -1.707 175.626 177.300 0.055 0.000 1.223 175 P CA 0.115 63.257 63.100 0.070 0.000 0.785 175 P CB 0.342 31.684 31.700 -0.596 0.000 0.923 176 Y N 0.991 121.199 120.300 -0.154 0.000 2.457 176 Y HA 0.572 5.124 4.550 0.004 0.000 0.343 176 Y C -1.006 174.899 175.900 0.010 0.000 0.994 176 Y CA -0.849 57.114 58.100 -0.229 0.000 1.031 176 Y CB 1.316 39.315 38.460 -0.770 0.000 1.246 176 Y HN 0.183 nan 8.280 nan 0.000 0.449 177 I N 5.116 125.468 120.570 -0.363 0.000 2.493 177 I HA 0.627 4.800 4.170 0.004 0.000 0.298 177 I C -0.689 175.260 176.117 -0.281 0.000 0.998 177 I CA -0.544 60.639 61.300 -0.195 0.000 1.137 177 I CB 1.901 39.802 38.000 -0.165 0.000 1.310 177 I HN 0.715 nan 8.210 nan 0.000 0.445 178 S N 4.645 120.322 115.700 -0.039 0.000 2.596 178 S HA 0.797 5.269 4.470 0.004 0.000 0.270 178 S C -0.858 173.732 174.600 -0.017 0.000 1.155 178 S CA -0.804 57.431 58.200 0.059 0.000 0.827 178 S CB 1.885 65.284 63.200 0.332 0.000 1.130 178 S HN 0.505 nan 8.310 nan 0.000 0.467 179 V N -1.008 118.902 119.914 -0.007 0.000 2.815 179 V HA 0.817 4.940 4.120 0.004 0.000 0.314 179 V C -0.550 175.564 176.094 0.033 0.000 1.064 179 V CA -0.883 61.359 62.300 -0.096 0.000 0.952 179 V CB 1.618 33.401 31.823 -0.067 0.000 1.020 179 V HN 1.028 nan 8.190 nan 0.000 0.439 180 M N 2.963 122.566 119.600 0.006 0.000 2.224 180 M HA 0.564 5.046 4.480 0.004 0.000 0.281 180 M C -1.524 174.925 176.300 0.247 0.000 1.025 180 M CA -0.425 55.007 55.300 0.221 0.000 0.954 180 M CB 2.308 35.201 32.600 0.489 0.000 1.639 180 M HN 0.670 nan 8.290 nan 0.000 0.461 181 V N 3.468 123.503 119.914 0.201 0.000 2.532 181 V HA 0.618 4.740 4.120 0.004 0.000 0.295 181 V C -0.254 175.931 176.094 0.151 0.000 1.041 181 V CA -0.647 61.778 62.300 0.208 0.000 0.926 181 V CB 1.882 33.788 31.823 0.139 0.000 0.992 181 V HN 0.830 nan 8.190 nan 0.000 0.457 182 N N 2.408 121.178 118.700 0.118 0.000 2.537 182 N HA 0.216 4.959 4.740 0.004 0.000 0.281 182 N C -0.095 175.347 175.510 -0.113 0.000 1.097 182 N CA -0.461 52.531 53.050 -0.097 0.000 0.964 182 N CB 1.697 39.865 38.487 -0.532 0.000 1.588 182 N HN 0.694 nan 8.380 nan 0.000 0.511 183 N N 2.593 121.186 118.700 -0.179 0.000 2.280 183 N HA 0.221 4.964 4.740 0.004 0.000 0.192 183 N C 1.063 176.154 175.510 -0.699 0.000 1.109 183 N CA 0.909 53.786 53.050 -0.288 0.000 0.855 183 N CB 0.413 38.821 38.487 -0.133 0.000 0.974 183 N HN 0.742 nan 8.380 nan 0.000 0.482 184 G N -0.451 108.029 108.800 -0.534 0.000 2.545 184 G HA2 -0.287 3.676 3.960 0.004 0.000 0.195 184 G HA3 -0.287 3.676 3.960 0.004 0.000 0.195 184 G C 1.047 175.859 174.900 -0.148 0.000 1.009 184 G CA 0.443 45.312 45.100 -0.386 0.000 0.703 184 G HN 0.586 nan 8.290 nan 0.000 0.479 185 S N 0.219 115.842 115.700 -0.128 0.000 2.428 185 S HA 0.375 4.847 4.470 0.004 0.000 0.230 185 S C 1.270 175.846 174.600 -0.039 0.000 1.014 185 S CA 0.696 58.863 58.200 -0.056 0.000 0.957 185 S CB -0.096 63.084 63.200 -0.035 0.000 0.784 185 S HN 0.554 nan 8.310 nan 0.000 0.499 186 L N 1.412 122.594 121.223 -0.069 0.000 2.416 186 L HA 0.583 4.925 4.340 0.004 0.000 0.262 186 L C 0.242 177.109 176.870 -0.005 0.000 1.093 186 L CA -0.567 54.259 54.840 -0.022 0.000 0.801 186 L CB 1.503 43.556 42.059 -0.010 0.000 1.191 186 L HN 0.205 nan 8.230 nan 0.000 0.459 187 S N 0.469 116.209 115.700 0.067 0.000 2.672 187 S HA 0.292 4.765 4.470 0.004 0.000 0.291 187 S C -1.016 173.701 174.600 0.196 0.000 1.145 187 S CA -0.600 57.673 58.200 0.122 0.000 1.013 187 S CB 0.600 63.850 63.200 0.083 0.000 1.017 187 S HN 0.394 nan 8.310 nan 0.000 0.487 188 Y N 4.214 124.633 120.300 0.198 0.000 2.605 188 Y HA 0.207 4.760 4.550 0.005 0.000 0.336 188 Y C 0.375 176.362 175.900 0.144 0.000 1.111 188 Y CA 0.168 58.401 58.100 0.222 0.000 1.422 188 Y CB 0.397 39.034 38.460 0.295 0.000 1.193 188 Y HN 0.706 nan 8.280 nan 0.000 0.526 189 D N 4.820 124.992 120.400 -0.380 0.000 2.517 189 D HA 0.007 4.649 4.640 0.004 0.000 0.220 189 D C 1.059 177.079 176.300 -0.467 0.000 1.158 189 D CA 0.168 53.996 54.000 -0.287 0.000 0.992 189 D CB -0.291 40.395 40.800 -0.190 0.000 1.058 189 D HN 0.827 nan 8.370 nan 0.000 0.516 190 H N 1.287 120.148 119.070 -0.349 0.000 2.496 190 H HA -0.160 4.399 4.556 0.004 0.000 0.296 190 H C 1.853 177.109 175.328 -0.121 0.000 1.107 190 H CA 2.043 58.004 56.048 -0.146 0.000 1.263 190 H CB 0.439 30.235 29.762 0.057 0.000 1.369 190 H HN 0.282 nan 8.280 nan 0.000 0.541 191 S N -0.465 115.202 115.700 -0.056 0.000 2.355 191 S HA -0.058 4.415 4.470 0.004 0.000 0.222 191 S C 1.113 175.637 174.600 -0.127 0.000 1.031 191 S CA 1.007 59.169 58.200 -0.063 0.000 0.993 191 S CB 0.083 63.250 63.200 -0.054 0.000 0.859 191 S HN 0.311 nan 8.310 nan 0.000 0.453 192 K N 1.592 121.900 120.400 -0.154 0.000 2.981 192 K HA 0.201 4.523 4.320 0.004 0.000 0.213 192 K C -0.604 175.948 176.600 -0.080 0.000 1.154 192 K CA -0.052 56.171 56.287 -0.107 0.000 1.111 192 K CB 0.104 32.555 32.500 -0.081 0.000 0.975 192 K HN 0.278 nan 8.250 nan 0.000 0.462 193 D N 0.561 120.887 120.400 -0.124 0.000 3.018 193 D HA -0.212 4.431 4.640 0.004 0.000 0.224 193 D C 0.849 177.161 176.300 0.018 0.000 1.185 193 D CA 1.590 55.606 54.000 0.027 0.000 0.858 193 D CB -0.952 40.007 40.800 0.266 0.000 1.112 193 D HN 0.666 nan 8.370 nan 0.000 0.415 194 G N 0.156 108.767 108.800 -0.314 0.000 2.155 194 G HA2 -0.457 3.506 3.960 0.004 0.000 0.257 194 G HA3 -0.457 3.506 3.960 0.004 0.000 0.257 194 G C 0.946 175.927 174.900 0.135 0.000 0.983 194 G CA 0.988 45.940 45.100 -0.247 0.000 0.676 194 G HN 0.548 nan 8.290 nan 0.000 0.528 195 R N -1.029 119.572 120.500 0.168 0.000 2.091 195 R HA -0.108 4.235 4.340 0.004 0.000 0.238 195 R C 1.900 178.345 176.300 0.242 0.000 1.136 195 R CA 2.079 58.310 56.100 0.218 0.000 0.959 195 R CB -0.244 30.186 30.300 0.216 0.000 0.856 195 R HN 0.532 nan 8.270 nan 0.000 0.437 196 W N -0.243 121.073 121.300 0.026 0.000 3.077 196 W HA 0.031 4.693 4.660 0.004 0.000 0.245 196 W C 1.587 178.142 176.519 0.060 0.000 1.316 196 W CA 1.097 58.462 57.345 0.033 0.000 1.537 196 W CB 0.149 29.615 29.460 0.010 0.000 1.131 196 W HN 0.236 nan 8.180 nan 0.000 0.695 197 T N -3.803 110.910 114.554 0.265 0.000 2.958 197 T HA 0.052 4.404 4.350 0.004 0.000 0.256 197 T C 0.610 175.460 174.700 0.249 0.000 0.983 197 T CA -0.311 61.933 62.100 0.240 0.000 0.924 197 T CB -0.197 68.828 68.868 0.262 0.000 1.136 197 T HN 0.189 nan 8.240 nan 0.000 0.506 198 E N 1.501 121.861 120.200 0.265 0.000 2.384 198 E HA 0.225 4.578 4.350 0.004 0.000 0.266 198 E C 0.293 176.991 176.600 0.162 0.000 1.012 198 E CA -0.485 56.073 56.400 0.263 0.000 0.901 198 E CB 0.923 30.804 29.700 0.302 0.000 0.967 198 E HN 0.135 nan 8.360 nan 0.000 0.435 199 L N 2.757 124.063 121.223 0.139 0.000 2.209 199 L HA 0.200 4.542 4.340 0.004 0.000 0.207 199 L C 0.707 177.620 176.870 0.071 0.000 1.094 199 L CA 1.625 56.518 54.840 0.088 0.000 0.790 199 L CB -0.059 42.045 42.059 0.076 0.000 0.932 199 L HN 0.820 nan 8.230 nan 0.000 0.447 200 A N -2.366 120.505 122.820 0.085 0.000 2.566 200 A HA 0.733 5.056 4.320 0.004 0.000 0.290 200 A C -0.709 176.920 177.584 0.075 0.000 1.071 200 A CA 0.014 52.094 52.037 0.071 0.000 0.658 200 A CB 0.400 19.417 19.000 0.028 0.000 1.285 200 A HN 0.052 nan 8.150 nan 0.000 0.427 201 G N -1.732 107.092 108.800 0.041 0.000 2.600 201 G HA2 0.765 4.727 3.960 0.004 0.000 0.293 201 G HA3 0.765 4.727 3.960 0.004 0.000 0.293 201 G C -0.761 173.930 174.900 -0.348 0.000 1.408 201 G CA 0.250 45.238 45.100 -0.186 0.000 0.782 201 G HN 2.594 nan 8.290 nan 0.000 0.482 202 c N -1.371 116.717 118.600 -0.853 0.000 3.171 202 c HA 0.827 5.400 4.570 0.004 0.000 0.336 202 c C 0.163 173.889 174.090 -0.606 0.000 1.198 202 c CA -0.219 55.821 56.329 -0.482 0.000 1.319 202 c CB 0.956 43.347 42.510 -0.197 0.000 1.682 202 c HN 1.227 nan 8.230 nan 0.000 0.497 203 T N 1.647 116.137 114.554 -0.107 0.000 2.926 203 T HA 0.529 4.882 4.350 0.004 0.000 0.307 203 T C 0.147 174.861 174.700 0.023 0.000 1.059 203 T CA 0.812 62.942 62.100 0.050 0.000 1.122 203 T CB 0.228 69.183 68.868 0.144 0.000 0.972 203 T HN 2.324 nan 8.240 nan 0.000 0.545 204 A N 3.972 126.836 122.820 0.074 0.000 2.497 204 A HA 0.403 4.726 4.320 0.004 0.000 0.280 204 A C -0.514 177.138 177.584 0.114 0.000 1.065 204 A CA -0.719 51.416 52.037 0.163 0.000 0.781 204 A CB 1.218 20.401 19.000 0.306 0.000 1.289 204 A HN 0.750 nan 8.150 nan 0.000 0.415 205 D N 2.890 123.353 120.400 0.104 0.000 2.608 205 D HA 0.225 4.868 4.640 0.004 0.000 0.224 205 D C 0.522 176.873 176.300 0.085 0.000 1.123 205 D CA -0.224 53.793 54.000 0.029 0.000 1.030 205 D CB -0.516 40.316 40.800 0.054 0.000 1.093 205 D HN 0.476 nan 8.370 nan 0.000 0.497 206 F N 0.296 120.319 119.950 0.122 0.000 2.695 206 F HA 0.356 4.885 4.527 0.004 0.000 0.303 206 F C 0.749 176.605 175.800 0.093 0.000 1.091 206 F CA -0.982 57.108 58.000 0.149 0.000 1.300 206 F CB -0.013 39.191 39.000 0.340 0.000 1.071 206 F HN -0.094 nan 8.300 nan 0.000 0.578 207 R N 1.329 121.775 120.500 -0.089 0.000 2.428 207 R HA 0.251 4.594 4.340 0.004 0.000 0.294 207 R C 0.173 176.424 176.300 -0.081 0.000 1.000 207 R CA -0.366 55.691 56.100 -0.071 0.000 0.960 207 R CB 0.361 30.505 30.300 -0.259 0.000 1.076 207 R HN 0.180 nan 8.270 nan 0.000 0.475 208 N N 2.077 120.742 118.700 -0.059 0.000 2.710 208 N HA -0.177 4.565 4.740 0.004 0.000 0.249 208 N C -1.137 174.300 175.510 -0.122 0.000 1.059 208 N CA 0.927 53.932 53.050 -0.075 0.000 0.720 208 N CB -0.495 37.947 38.487 -0.076 0.000 0.983 208 N HN 0.560 nan 8.380 nan 0.000 0.544 209 R N 0.735 121.123 120.500 -0.187 0.000 2.490 209 R HA 0.142 4.485 4.340 0.004 0.000 0.278 209 R C 0.846 176.924 176.300 -0.370 0.000 1.069 209 R CA -0.124 55.772 56.100 -0.341 0.000 1.080 209 R CB 0.402 30.383 30.300 -0.531 0.000 1.030 209 R HN 0.198 nan 8.270 nan 0.000 0.491 210 D N 2.091 122.280 120.400 -0.352 0.000 2.561 210 D HA 0.050 4.693 4.640 0.004 0.000 0.232 210 D C 0.298 176.535 176.300 -0.105 0.000 1.198 210 D CA 0.069 53.965 54.000 -0.173 0.000 0.826 210 D CB -0.021 40.751 40.800 -0.047 0.000 0.992 210 D HN 0.589 nan 8.370 nan 0.000 0.490 211 H N -2.023 117.001 119.070 -0.077 0.000 3.014 211 H HA 0.225 4.784 4.556 0.005 0.000 0.337 211 H C -1.000 174.252 175.328 -0.128 0.000 1.320 211 H CA -0.799 55.202 56.048 -0.078 0.000 1.128 211 H CB 0.468 30.198 29.762 -0.054 0.000 1.862 211 H HN -0.312 nan 8.280 nan 0.000 0.536 212 D N 1.959 122.365 120.400 0.009 0.000 2.478 212 D HA 0.137 4.780 4.640 0.004 0.000 0.234 212 D C 0.430 176.520 176.300 -0.350 0.000 1.154 212 D CA 0.902 54.759 54.000 -0.238 0.000 0.874 212 D CB 0.924 41.511 40.800 -0.356 0.000 1.198 212 D HN 0.611 nan 8.370 nan 0.000 0.455 213 T N -0.765 113.350 114.554 -0.731 0.000 2.879 213 T HA 0.662 5.014 4.350 0.004 0.000 0.290 213 T C -0.657 173.449 174.700 -0.990 0.000 0.993 213 T CA -0.838 60.851 62.100 -0.685 0.000 0.975 213 T CB 0.351 68.782 68.868 -0.728 0.000 0.981 213 T HN 0.136 nan 8.240 nan 0.000 0.439 214 F N 1.650 121.502 119.950 -0.163 0.000 2.593 214 F HA 0.851 5.381 4.527 0.005 0.000 0.320 214 F C -0.469 175.617 175.800 0.476 0.000 1.060 214 F CA -1.377 56.698 58.000 0.125 0.000 0.940 214 F CB 2.167 41.171 39.000 0.006 0.000 1.268 214 F HN 0.616 nan 8.300 nan 0.000 0.475 215 L N 1.494 123.156 121.223 0.732 0.000 2.422 215 L HA 0.922 5.264 4.340 0.004 0.000 0.264 215 L C -1.433 175.542 176.870 0.176 0.000 0.984 215 L CA -0.415 54.692 54.840 0.445 0.000 0.819 215 L CB 2.023 44.209 42.059 0.213 0.000 1.330 215 L HN 0.755 nan 8.230 nan 0.000 0.410 216 A N 3.749 126.457 122.820 -0.186 0.000 2.371 216 A HA 0.800 5.122 4.320 0.004 0.000 0.311 216 A C -1.602 175.880 177.584 -0.171 0.000 1.068 216 A CA -0.525 51.296 52.037 -0.361 0.000 0.744 216 A CB 1.805 20.132 19.000 -1.122 0.000 1.239 216 A HN 0.430 nan 8.150 nan 0.000 0.435 217 V N 2.955 122.879 119.914 0.016 0.000 2.326 217 V HA 0.460 4.583 4.120 0.004 0.000 0.281 217 V C 0.218 176.385 176.094 0.122 0.000 1.015 217 V CA -0.476 61.873 62.300 0.080 0.000 0.823 217 V CB 0.997 32.949 31.823 0.215 0.000 1.009 217 V HN 0.909 nan 8.190 nan 0.000 0.436 218 R N 3.941 124.416 120.500 -0.042 0.000 2.294 218 R HA 0.525 4.868 4.340 0.004 0.000 0.319 218 R C -1.785 174.357 176.300 -0.263 0.000 0.984 218 R CA -0.539 55.486 56.100 -0.125 0.000 0.861 218 R CB 1.141 31.358 30.300 -0.139 0.000 1.104 218 R HN 0.665 nan 8.270 nan 0.000 0.451 219 Y N 2.914 122.761 120.300 -0.755 0.000 2.346 219 Y HA 0.431 4.984 4.550 0.005 0.000 0.332 219 Y C -1.456 174.015 175.900 -0.715 0.000 0.985 219 Y CA -0.273 57.313 58.100 -0.856 0.000 1.112 219 Y CB 1.880 39.520 38.460 -1.367 0.000 1.170 219 Y HN 0.650 nan 8.280 nan 0.000 0.447 220 S N 6.134 121.223 115.700 -1.019 0.000 2.583 220 S HA 0.415 4.888 4.470 0.004 0.000 0.294 220 S C -0.938 173.359 174.600 -0.505 0.000 1.121 220 S CA -0.691 57.122 58.200 -0.645 0.000 0.910 220 S CB 0.715 63.705 63.200 -0.350 0.000 1.102 220 S HN 0.888 nan 8.310 nan 0.000 0.451 221 R N 2.713 123.019 120.500 -0.324 0.000 3.525 221 R HA -0.208 4.134 4.340 0.004 0.000 0.276 221 R C 1.145 177.334 176.300 -0.186 0.000 1.116 221 R CA 1.132 57.132 56.100 -0.167 0.000 0.745 221 R CB -2.021 28.174 30.300 -0.175 0.000 1.185 221 R HN 1.928 nan 8.270 nan 0.000 0.454 222 G N -0.428 108.203 108.800 -0.280 0.000 2.199 222 G HA2 -0.377 3.586 3.960 0.004 0.000 0.254 222 G HA3 -0.377 3.586 3.960 0.004 0.000 0.254 222 G C 0.121 174.920 174.900 -0.168 0.000 0.982 222 G CA 0.430 45.437 45.100 -0.155 0.000 0.632 222 G HN 0.388 nan 8.290 nan 0.000 0.529 223 R N 0.046 120.365 120.500 -0.302 0.000 2.255 223 R HA 0.605 4.947 4.340 0.004 0.000 0.326 223 R C -0.942 175.257 176.300 -0.168 0.000 0.986 223 R CA -0.779 55.209 56.100 -0.186 0.000 0.847 223 R CB 0.851 31.048 30.300 -0.172 0.000 1.111 223 R HN 0.236 nan 8.270 nan 0.000 0.452 224 L N 3.915 125.129 121.223 -0.015 0.000 2.280 224 L HA 0.406 4.748 4.340 0.004 0.000 0.287 224 L C -1.048 175.802 176.870 -0.033 0.000 1.023 224 L CA 0.184 55.043 54.840 0.032 0.000 0.819 224 L CB 1.880 44.002 42.059 0.105 0.000 1.212 224 L HN 0.545 nan 8.230 nan 0.000 0.420 225 T N 3.884 118.396 114.554 -0.070 0.000 2.863 225 T HA 0.693 5.046 4.350 0.004 0.000 0.285 225 T C -0.960 173.684 174.700 -0.094 0.000 1.009 225 T CA -0.518 61.531 62.100 -0.084 0.000 0.989 225 T CB 1.929 70.731 68.868 -0.109 0.000 1.004 225 T HN 0.263 nan 8.240 nan 0.000 0.455 226 V N 3.844 123.702 119.914 -0.094 0.000 2.483 226 V HA 0.540 4.662 4.120 0.004 0.000 0.297 226 V C -0.520 175.513 176.094 -0.102 0.000 1.027 226 V CA -0.705 61.533 62.300 -0.104 0.000 0.855 226 V CB 1.517 33.286 31.823 -0.090 0.000 0.995 226 V HN 0.845 nan 8.190 nan 0.000 0.424 227 M N 3.733 123.241 119.600 -0.154 0.000 2.598 227 M HA 0.689 5.171 4.480 0.004 0.000 0.317 227 M C -0.092 176.290 176.300 0.137 0.000 1.179 227 M CA -0.487 54.777 55.300 -0.061 0.000 0.936 227 M CB 2.589 35.028 32.600 -0.267 0.000 1.713 227 M HN 0.731 nan 8.290 nan 0.000 0.460 228 T N -2.590 112.160 114.554 0.326 0.000 2.924 228 T HA 0.613 4.966 4.350 0.004 0.000 0.291 228 T C -1.361 173.616 174.700 0.462 0.000 1.045 228 T CA -0.709 61.646 62.100 0.425 0.000 1.015 228 T CB 2.002 71.034 68.868 0.272 0.000 1.103 228 T HN 0.665 nan 8.240 nan 0.000 0.496 229 D N 1.582 122.182 120.400 0.332 0.000 2.336 229 D HA 0.370 5.013 4.640 0.004 0.000 0.248 229 D C 0.060 176.453 176.300 0.155 0.000 1.326 229 D CA -0.586 53.452 54.000 0.064 0.000 0.973 229 D CB 0.455 41.034 40.800 -0.369 0.000 1.255 229 D HN 0.574 nan 8.370 nan 0.000 0.558 230 L N 1.730 123.043 121.223 0.150 0.000 2.948 230 L HA 0.253 4.596 4.340 0.004 0.000 0.259 230 L C 1.181 178.211 176.870 0.267 0.000 1.136 230 L CA -0.083 54.874 54.840 0.195 0.000 0.959 230 L CB 0.721 42.916 42.059 0.226 0.000 1.370 230 L HN 0.123 nan 8.230 nan 0.000 0.552 231 E N 0.023 120.303 120.200 0.134 0.000 2.465 231 E HA -0.002 4.351 4.350 0.004 0.000 0.195 231 E C -0.180 176.261 176.600 -0.264 0.000 1.028 231 E CA 0.159 56.586 56.400 0.046 0.000 0.899 231 E CB 0.215 29.922 29.700 0.011 0.000 1.032 231 E HN 0.217 nan 8.360 nan 0.000 0.468 232 D N 0.870 121.071 120.400 -0.331 0.000 3.076 232 D HA -0.191 4.452 4.640 0.004 0.000 0.218 232 D C 0.545 176.690 176.300 -0.259 0.000 1.156 232 D CA 1.048 54.775 54.000 -0.456 0.000 0.921 232 D CB -0.835 39.376 40.800 -0.983 0.000 1.113 232 D HN 0.136 nan 8.370 nan 0.000 0.418 233 K N 0.007 120.296 120.400 -0.186 0.000 2.426 233 K HA 0.056 4.378 4.320 0.004 0.000 0.193 233 K C 0.806 177.307 176.600 -0.166 0.000 1.028 233 K CA 0.526 56.725 56.287 -0.148 0.000 1.047 233 K CB 0.084 32.519 32.500 -0.107 0.000 0.821 233 K HN 0.268 nan 8.250 nan 0.000 0.513 234 N N 2.132 120.706 118.700 -0.210 0.000 2.740 234 N HA -0.188 4.555 4.740 0.004 0.000 0.248 234 N C -1.510 173.802 175.510 -0.329 0.000 1.062 234 N CA 0.890 53.770 53.050 -0.282 0.000 0.704 234 N CB -0.946 37.407 38.487 -0.222 0.000 0.968 234 N HN 0.360 nan 8.380 nan 0.000 0.547 235 E N -1.025 118.974 120.200 -0.335 0.000 2.369 235 E HA 0.408 4.761 4.350 0.004 0.000 0.270 235 E C -0.631 175.748 176.600 -0.368 0.000 0.909 235 E CA -0.834 55.395 56.400 -0.286 0.000 0.775 235 E CB 0.841 30.471 29.700 -0.118 0.000 1.270 235 E HN 0.222 nan 8.360 nan 0.000 0.445 236 W N 1.476 122.742 121.300 -0.056 0.000 2.376 236 W HA 0.362 5.024 4.660 0.004 0.000 0.322 236 W C 0.295 176.801 176.519 -0.021 0.000 1.160 236 W CA -0.391 56.928 57.345 -0.044 0.000 1.218 236 W CB 0.989 30.415 29.460 -0.058 0.000 1.205 236 W HN 0.121 nan 8.180 nan 0.000 0.559 237 K N 3.681 124.259 120.400 0.296 0.000 2.345 237 K HA 0.168 4.490 4.320 0.004 0.000 0.255 237 K C -0.141 176.539 176.600 0.134 0.000 0.934 237 K CA -0.802 55.584 56.287 0.165 0.000 0.801 237 K CB 0.744 33.318 32.500 0.123 0.000 1.137 237 K HN 0.561 nan 8.250 nan 0.000 0.424 238 N N 3.528 122.275 118.700 0.078 0.000 2.294 238 N HA -0.126 4.617 4.740 0.004 0.000 0.263 238 N C 0.154 175.678 175.510 0.025 0.000 1.281 238 N CA 0.066 53.137 53.050 0.035 0.000 0.846 238 N CB 0.930 39.430 38.487 0.023 0.000 1.061 238 N HN 0.688 nan 8.380 nan 0.000 0.478 239 c N 2.745 121.344 118.600 -0.003 0.000 2.726 239 c HA 0.460 5.032 4.570 0.004 0.000 0.380 239 c C 0.177 174.236 174.090 -0.051 0.000 1.691 239 c CA -0.034 56.277 56.329 -0.030 0.000 2.388 239 c CB -0.087 42.400 42.510 -0.038 0.000 2.227 239 c HN 0.771 nan 8.230 nan 0.000 0.647 240 I N 1.704 122.242 120.570 -0.054 0.000 2.647 240 I HA 0.487 4.659 4.170 0.004 0.000 0.295 240 I C -1.810 174.281 176.117 -0.043 0.000 1.078 240 I CA -0.005 61.265 61.300 -0.050 0.000 1.048 240 I CB 1.931 39.895 38.000 -0.060 0.000 1.239 240 I HN 0.316 nan 8.210 nan 0.000 0.421 241 D N 6.574 126.955 120.400 -0.031 0.000 2.764 241 D HA 0.623 5.266 4.640 0.004 0.000 0.227 241 D C -1.410 174.878 176.300 -0.021 0.000 1.347 241 D CA -0.228 53.753 54.000 -0.033 0.000 0.953 241 D CB 1.341 42.120 40.800 -0.035 0.000 1.476 241 D HN 0.440 nan 8.370 nan 0.000 0.585 242 I N 0.141 120.700 120.570 -0.018 0.000 2.802 242 I HA 0.740 4.912 4.170 0.004 0.000 0.298 242 I C -0.249 175.862 176.117 -0.010 0.000 1.176 242 I CA -0.913 60.383 61.300 -0.006 0.000 1.025 242 I CB 2.194 40.201 38.000 0.011 0.000 1.243 242 I HN 0.292 nan 8.210 nan 0.000 0.424 243 T N -0.645 113.903 114.554 -0.011 0.000 2.927 243 T HA 0.691 5.044 4.350 0.004 0.000 0.286 243 T C 0.771 175.471 174.700 -0.000 0.000 1.040 243 T CA -0.293 61.796 62.100 -0.019 0.000 1.010 243 T CB 1.272 70.120 68.868 -0.033 0.000 1.177 243 T HN 1.883 nan 8.240 nan 0.000 0.546 244 G N -0.030 108.767 108.800 -0.005 0.000 2.273 244 G HA2 -0.151 3.811 3.960 0.004 0.000 0.280 244 G HA3 -0.151 3.811 3.960 0.004 0.000 0.280 244 G C -0.092 174.834 174.900 0.042 0.000 1.047 244 G CA 0.039 45.144 45.100 0.009 0.000 0.869 244 G HN 1.083 nan 8.290 nan 0.000 0.502 245 V N 0.453 120.418 119.914 0.085 0.000 2.406 245 V HA 0.452 4.575 4.120 0.004 0.000 0.272 245 V C 0.924 177.144 176.094 0.211 0.000 1.043 245 V CA -0.394 61.997 62.300 0.152 0.000 0.915 245 V CB 1.276 33.228 31.823 0.214 0.000 0.988 245 V HN 0.422 nan 8.190 nan 0.000 0.466 246 R N 5.346 125.930 120.500 0.139 0.000 2.255 246 R HA 0.733 5.076 4.340 0.004 0.000 0.326 246 R C -1.202 175.168 176.300 0.116 0.000 0.986 246 R CA -0.449 55.725 56.100 0.124 0.000 0.847 246 R CB 1.259 31.577 30.300 0.031 0.000 1.111 246 R HN 0.587 nan 8.270 nan 0.000 0.452 247 L N 4.963 126.285 121.223 0.166 0.000 2.436 247 L HA 0.493 4.836 4.340 0.004 0.000 0.268 247 L C -2.222 174.697 176.870 0.081 0.000 0.974 247 L CA -2.331 52.542 54.840 0.056 0.000 0.826 247 L CB 2.787 44.781 42.059 -0.108 0.000 1.291 247 L HN 0.405 nan 8.230 nan 0.000 0.406 248 P HA 0.102 nan 4.420 nan 0.000 0.272 248 P C -0.245 177.048 177.300 -0.013 0.000 1.223 248 P CA -0.256 62.776 63.100 -0.113 0.000 0.784 248 P CB 0.582 32.058 31.700 -0.373 0.000 0.923 249 T N -2.955 111.712 114.554 0.187 0.000 2.689 249 T HA 0.381 4.733 4.350 0.004 0.000 0.308 249 T C 1.228 175.884 174.700 -0.073 0.000 1.021 249 T CA 0.282 62.496 62.100 0.190 0.000 0.973 249 T CB -0.679 68.408 68.868 0.365 0.000 1.113 249 T HN 0.788 nan 8.240 nan 0.000 0.522 250 G N -0.686 107.857 108.800 -0.429 0.000 2.168 250 G HA2 -0.206 3.756 3.960 0.004 0.000 0.257 250 G HA3 -0.206 3.756 3.960 0.004 0.000 0.257 250 G C -0.094 174.461 174.900 -0.575 0.000 0.997 250 G CA 0.397 44.988 45.100 -0.848 0.000 0.708 250 G HN 0.710 nan 8.290 nan 0.000 0.520 251 Y N -0.795 118.991 120.300 -0.856 0.000 2.418 251 Y HA 0.695 5.248 4.550 0.005 0.000 0.327 251 Y C 0.634 175.843 175.900 -1.152 0.000 1.309 251 Y CA -1.995 55.473 58.100 -1.054 0.000 1.423 251 Y CB 0.587 38.167 38.460 -1.467 0.000 1.423 251 Y HN 0.151 nan 8.280 nan 0.000 0.532 252 Y N -0.195 119.786 120.300 -0.531 0.000 2.376 252 Y HA 0.400 4.953 4.550 0.005 0.000 0.340 252 Y C -0.904 174.890 175.900 -0.176 0.000 0.965 252 Y CA -1.210 56.705 58.100 -0.308 0.000 1.078 252 Y CB 0.739 39.159 38.460 -0.066 0.000 1.193 252 Y HN 0.199 nan 8.280 nan 0.000 0.452 253 F N 1.619 121.670 119.950 0.169 0.000 2.418 253 F HA 0.597 5.126 4.527 0.004 0.000 0.341 253 F C 0.950 176.841 175.800 0.151 0.000 1.120 253 F CA 0.107 58.203 58.000 0.160 0.000 1.232 253 F CB 0.796 39.847 39.000 0.086 0.000 1.175 253 F HN 0.601 nan 8.300 nan 0.000 0.569 254 G N -0.066 108.813 108.800 0.131 0.000 2.559 254 G HA2 0.721 4.684 3.960 0.004 0.000 0.291 254 G HA3 0.721 4.684 3.960 0.004 0.000 0.291 254 G C -2.294 172.452 174.900 -0.257 0.000 1.424 254 G CA -0.458 44.435 45.100 -0.345 0.000 0.786 254 G HN 0.853 nan 8.290 nan 0.000 0.485 255 A N -0.481 122.163 122.820 -0.293 0.000 2.515 255 A HA 0.973 5.296 4.320 0.004 0.000 0.298 255 A C -0.159 177.427 177.584 0.004 0.000 1.059 255 A CA 0.168 52.152 52.037 -0.088 0.000 0.698 255 A CB 1.764 20.701 19.000 -0.105 0.000 1.289 255 A HN 2.248 nan 8.150 nan 0.000 0.404 256 S N -0.007 115.798 115.700 0.176 0.000 2.588 256 S HA 0.948 5.421 4.470 0.004 0.000 0.275 256 S C -0.471 174.224 174.600 0.159 0.000 1.130 256 S CA -0.083 58.261 58.200 0.240 0.000 0.855 256 S CB 1.692 65.167 63.200 0.459 0.000 1.116 256 S HN 2.404 nan 8.310 nan 0.000 0.472 257 A N 0.183 123.074 122.820 0.119 0.000 2.532 257 A HA 1.027 5.350 4.320 0.004 0.000 0.290 257 A C -0.123 177.489 177.584 0.047 0.000 1.143 257 A CA -0.577 51.457 52.037 -0.005 0.000 0.728 257 A CB 1.370 20.245 19.000 -0.209 0.000 1.317 257 A HN 1.918 nan 8.150 nan 0.000 0.414 258 G N -0.353 108.443 108.800 -0.006 0.000 2.719 258 G HA2 0.676 4.639 3.960 0.004 0.000 0.298 258 G HA3 0.676 4.639 3.960 0.004 0.000 0.298 258 G C -0.708 174.236 174.900 0.074 0.000 1.411 258 G CA 0.227 45.358 45.100 0.051 0.000 0.991 258 G HN 1.448 nan 8.290 nan 0.000 0.509 259 T N -1.018 113.592 114.554 0.094 0.000 2.907 259 T HA 0.843 5.196 4.350 0.004 0.000 0.292 259 T C 0.578 175.312 174.700 0.057 0.000 1.043 259 T CA 0.176 62.346 62.100 0.117 0.000 1.003 259 T CB 2.243 71.188 68.868 0.128 0.000 1.084 259 T HN 1.157 nan 8.240 nan 0.000 0.483 260 G N 0.470 109.296 108.800 0.042 0.000 3.054 260 G HA2 0.288 4.250 3.960 0.004 0.000 0.201 260 G HA3 0.288 4.250 3.960 0.004 0.000 0.201 260 G C 0.349 175.243 174.900 -0.010 0.000 1.694 260 G CA -0.168 44.938 45.100 0.010 0.000 0.742 260 G HN 0.652 nan 8.290 nan 0.000 0.790 261 D N 0.087 120.467 120.400 -0.034 0.000 2.224 261 D HA 0.071 4.714 4.640 0.004 0.000 0.205 261 D C 0.758 177.010 176.300 -0.080 0.000 0.965 261 D CA 0.632 54.600 54.000 -0.054 0.000 0.852 261 D CB 0.192 40.954 40.800 -0.062 0.000 0.947 261 D HN 0.044 nan 8.370 nan 0.000 0.494 262 L N -0.050 121.105 121.223 -0.114 0.000 2.330 262 L HA 0.362 4.705 4.340 0.004 0.000 0.271 262 L C 0.294 177.158 176.870 -0.010 0.000 1.013 262 L CA -0.620 54.150 54.840 -0.116 0.000 0.816 262 L CB 2.071 43.957 42.059 -0.288 0.000 1.287 262 L HN -0.199 nan 8.230 nan 0.000 0.435 263 S N -0.746 114.969 115.700 0.024 0.000 2.661 263 S HA 0.783 5.255 4.470 0.004 0.000 0.285 263 S C -1.492 173.137 174.600 0.049 0.000 1.138 263 S CA -0.908 57.334 58.200 0.070 0.000 0.855 263 S CB 2.916 66.138 63.200 0.036 0.000 1.136 263 S HN 0.586 nan 8.310 nan 0.000 0.484 264 D N 0.031 120.426 120.400 -0.008 0.000 2.599 264 D HA 0.362 5.004 4.640 0.004 0.000 0.252 264 D C -1.384 174.719 176.300 -0.328 0.000 1.232 264 D CA -0.598 53.258 54.000 -0.239 0.000 0.819 264 D CB 1.565 42.086 40.800 -0.465 0.000 1.401 264 D HN 0.562 nan 8.370 nan 0.000 0.429 265 N N 0.604 119.027 118.700 -0.462 0.000 2.470 265 N HA 0.137 4.880 4.740 0.004 0.000 0.268 265 N C -0.703 174.524 175.510 -0.472 0.000 1.136 265 N CA 0.258 53.039 53.050 -0.448 0.000 0.961 265 N CB 0.399 38.462 38.487 -0.708 0.000 1.067 265 N HN 0.228 nan 8.380 nan 0.000 0.468 266 H N 0.629 119.675 119.070 -0.040 0.000 2.673 266 H HA 0.300 4.859 4.556 0.004 0.000 0.293 266 H C -0.824 174.498 175.328 -0.011 0.000 1.065 266 H CA -0.572 55.492 56.048 0.027 0.000 1.236 266 H CB 0.634 30.432 29.762 0.060 0.000 1.389 266 H HN 0.314 nan 8.280 nan 0.000 0.481 267 D N 2.966 123.401 120.400 0.059 0.000 2.256 267 D HA 0.262 4.905 4.640 0.004 0.000 0.246 267 D C 0.101 176.406 176.300 0.009 0.000 1.042 267 D CA -0.521 53.454 54.000 -0.042 0.000 0.841 267 D CB 2.090 42.747 40.800 -0.238 0.000 1.223 267 D HN 0.349 nan 8.370 nan 0.000 0.470 268 I N 2.948 123.506 120.570 -0.020 0.000 2.330 268 I HA 0.187 4.360 4.170 0.004 0.000 0.289 268 I C 1.160 177.251 176.117 -0.044 0.000 1.001 268 I CA -0.371 60.912 61.300 -0.030 0.000 1.193 268 I CB 1.455 39.402 38.000 -0.089 0.000 1.345 268 I HN 0.308 nan 8.210 nan 0.000 0.461 269 I N 4.087 124.597 120.570 -0.100 0.000 2.494 269 I HA -0.062 4.111 4.170 0.004 0.000 0.250 269 I C 0.851 177.020 176.117 0.086 0.000 1.112 269 I CA 0.911 62.161 61.300 -0.083 0.000 1.438 269 I CB 0.111 37.777 38.000 -0.556 0.000 1.111 269 I HN 0.716 nan 8.210 nan 0.000 0.431 270 S N -0.254 115.495 115.700 0.083 0.000 2.537 270 S HA 0.688 5.160 4.470 0.004 0.000 0.271 270 S C -0.840 173.827 174.600 0.111 0.000 1.148 270 S CA -0.878 57.397 58.200 0.125 0.000 0.868 270 S CB 1.559 64.865 63.200 0.178 0.000 1.115 270 S HN -0.006 nan 8.310 nan 0.000 0.461 271 M N 2.002 121.618 119.600 0.027 0.000 2.093 271 M HA 0.438 4.920 4.480 0.004 0.000 0.297 271 M C -1.178 175.140 176.300 0.029 0.000 0.938 271 M CA -0.372 54.945 55.300 0.029 0.000 0.920 271 M CB 2.108 34.663 32.600 -0.074 0.000 1.517 271 M HN 0.597 nan 8.290 nan 0.000 0.427 272 K N 3.413 123.845 120.400 0.053 0.000 2.367 272 K HA 0.523 4.846 4.320 0.004 0.000 0.263 272 K C -1.204 175.239 176.600 -0.261 0.000 1.000 272 K CA -0.465 55.742 56.287 -0.133 0.000 0.891 272 K CB 1.945 34.389 32.500 -0.095 0.000 1.117 272 K HN 0.584 nan 8.250 nan 0.000 0.443 273 L N 5.336 126.351 121.223 -0.346 0.000 2.264 273 L HA 0.457 4.800 4.340 0.004 0.000 0.289 273 L C -1.287 175.359 176.870 -0.373 0.000 1.044 273 L CA -0.420 54.250 54.840 -0.284 0.000 0.807 273 L CB 0.295 42.189 42.059 -0.276 0.000 1.192 273 L HN 0.529 nan 8.230 nan 0.000 0.425 274 F N 2.680 122.646 119.950 0.026 0.000 2.469 274 F HA 0.347 4.877 4.527 0.005 0.000 0.332 274 F C 0.568 176.446 175.800 0.131 0.000 1.103 274 F CA -0.580 57.458 58.000 0.064 0.000 0.979 274 F CB 1.342 40.341 39.000 -0.002 0.000 1.137 274 F HN 0.452 nan 8.300 nan 0.000 0.463 275 Q N 3.544 123.521 119.800 0.294 0.000 2.313 275 Q HA 0.341 4.684 4.340 0.004 0.000 0.266 275 Q C -1.288 174.800 176.000 0.146 0.000 0.989 275 Q CA -0.275 55.656 55.803 0.213 0.000 0.890 275 Q CB 0.680 29.504 28.738 0.143 0.000 1.200 275 Q HN 0.707 nan 8.270 nan 0.000 0.396 276 L N 4.812 126.097 121.223 0.103 0.000 2.257 276 L HA 0.242 4.585 4.340 0.004 0.000 0.290 276 L C -0.043 176.806 176.870 -0.036 0.000 1.044 276 L CA -0.783 54.070 54.840 0.021 0.000 0.810 276 L CB 1.028 43.090 42.059 0.007 0.000 1.193 276 L HN 0.676 nan 8.230 nan 0.000 0.425 277 M N 4.624 124.161 119.600 -0.105 0.000 3.447 277 M HA 0.118 4.601 4.480 0.004 0.000 0.217 277 M C -0.365 175.903 176.300 -0.054 0.000 1.597 277 M CA 0.141 55.373 55.300 -0.112 0.000 1.695 277 M CB -1.108 31.388 32.600 -0.173 0.000 1.196 277 M HN 0.180 nan 8.290 nan 0.000 0.538 278 V N 1.790 121.690 119.914 -0.022 0.000 2.532 278 V HA 0.299 4.421 4.120 0.004 0.000 0.295 278 V C 0.291 176.409 176.094 0.039 0.000 1.041 278 V CA -0.873 61.414 62.300 -0.021 0.000 0.926 278 V CB 2.136 33.932 31.823 -0.044 0.000 0.992 278 V HN 0.691 nan 8.190 nan 0.000 0.457 279 E N 4.250 124.444 120.200 -0.009 0.000 2.242 279 E HA 0.443 4.796 4.350 0.004 0.000 0.275 279 E C -0.819 175.768 176.600 -0.021 0.000 1.002 279 E CA -0.366 56.057 56.400 0.039 0.000 0.841 279 E CB 1.087 30.790 29.700 0.005 0.000 1.109 279 E HN 0.737 nan 8.360 nan 0.000 0.394 280 H N 1.078 120.127 119.070 -0.036 0.000 2.622 280 H HA 0.260 4.818 4.556 0.004 0.000 0.363 280 H C -0.378 174.958 175.328 0.013 0.000 1.151 280 H CA -0.723 55.321 56.048 -0.007 0.000 1.184 280 H CB 1.978 31.728 29.762 -0.020 0.000 1.643 280 H HN 0.823 nan 8.280 nan 0.000 0.531 281 T N 0.422 115.050 114.554 0.122 0.000 2.928 281 T HA 0.007 4.360 4.350 0.004 0.000 0.305 281 T C -1.361 173.403 174.700 0.108 0.000 1.035 281 T CA -1.102 61.050 62.100 0.088 0.000 1.145 281 T CB 0.639 69.547 68.868 0.067 0.000 0.963 281 T HN 0.367 nan 8.240 nan 0.000 0.545 282 P HA -0.077 nan 4.420 nan 0.000 0.218 282 P C 0.347 177.694 177.300 0.078 0.000 1.152 282 P CA 1.106 64.244 63.100 0.064 0.000 0.857 282 P CB -0.084 31.641 31.700 0.042 0.000 0.787 288 D N 1.757 122.246 120.400 0.148 0.000 3.038 288 D HA -0.238 4.405 4.640 0.004 0.000 0.229 288 D C 0.389 176.778 176.300 0.149 0.000 1.182 288 D CA 0.924 55.005 54.000 0.136 0.000 0.852 288 D CB -0.416 40.425 40.800 0.067 0.000 0.932 288 D HN 0.540 nan 8.370 nan 0.000 0.406 289 W N 0.119 121.443 121.300 0.040 0.000 2.525 289 W HA -0.040 4.623 4.660 0.004 0.000 0.259 289 W C 2.685 179.239 176.519 0.059 0.000 1.253 289 W CA 1.302 58.680 57.345 0.055 0.000 1.262 289 W CB -0.548 28.951 29.460 0.066 0.000 1.122 289 W HN 0.527 nan 8.180 nan 0.000 0.607 290 T N -2.660 112.053 114.554 0.265 0.000 3.113 290 T HA -0.037 4.316 4.350 0.004 0.000 0.263 290 T C 1.597 176.357 174.700 0.100 0.000 1.143 290 T CA 0.703 62.916 62.100 0.188 0.000 1.090 290 T CB -0.029 68.983 68.868 0.240 0.000 0.922 290 T HN -0.159 nan 8.240 nan 0.000 0.521 291 K N 0.463 120.906 120.400 0.071 0.000 2.358 291 K HA 0.378 4.701 4.320 0.004 0.000 0.197 291 K C 0.453 177.057 176.600 0.007 0.000 1.025 291 K CA -0.317 55.994 56.287 0.039 0.000 1.104 291 K CB 0.042 32.560 32.500 0.029 0.000 0.855 291 K HN 0.508 nan 8.250 nan 0.000 0.531 292 I N 2.205 122.762 120.570 -0.023 0.000 2.710 292 I HA -0.065 4.108 4.170 0.004 0.000 0.286 292 I C 0.763 176.872 176.117 -0.014 0.000 1.181 292 I CA 0.371 61.641 61.300 -0.051 0.000 1.430 292 I CB 0.292 38.239 38.000 -0.089 0.000 1.367 292 I HN -0.022 nan 8.210 nan 0.000 0.577 293 E N 8.328 128.529 120.200 0.002 0.000 2.146 293 E HA 0.277 4.629 4.350 0.004 0.000 0.282 293 E C -2.288 174.334 176.600 0.036 0.000 0.989 293 E CA -2.100 54.323 56.400 0.038 0.000 0.799 293 E CB 0.993 30.715 29.700 0.036 0.000 1.088 293 E HN 0.241 nan 8.360 nan 0.000 0.397 294 P HA -0.119 nan 4.420 nan 0.000 0.253 294 P C -1.109 176.223 177.300 0.054 0.000 1.159 294 P CA 0.680 63.829 63.100 0.082 0.000 0.779 294 P CB 0.270 32.060 31.700 0.150 0.000 0.745 295 S N 1.921 117.652 115.700 0.052 0.000 2.656 295 S HA 0.775 5.248 4.470 0.004 0.000 0.273 295 S C -0.379 174.250 174.600 0.050 0.000 1.168 295 S CA -0.743 57.481 58.200 0.040 0.000 0.817 295 S CB 1.227 64.440 63.200 0.022 0.000 1.146 295 S HN 0.202 nan 8.310 nan 0.000 0.475 296 V N 0.000 119.938 119.914 0.040 0.000 2.409 296 V HA 0.000 4.123 4.120 0.004 0.000 0.244 296 V CA 0.000 62.324 62.300 0.040 0.000 1.235 296 V CB 0.000 31.849 31.823 0.043 0.000 1.184 296 V HN 0.000 nan 8.190 nan 0.000 0.556