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 1s1i_1_F DATA FIRST_RESID 82 DATA SEQUENCE LVFVVRIKGI NKIPPKPRKV LQLLRLTRIN SGTFVKVTKA TLELLKLIEP DATA SEQUENCE YVAYGYPSYS TIRQLVYKRG FGKINKQRVP LSDNAIIEAN LGKYGILSID DATA SEQUENCE DLIHEIITVG PHFKQANNFL WPFKLSNPSG GWGVPRKFKH FIQGGSFGNR DATA SEQUENCE EEFINKLVKS M 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 82 L HA 0.000 nan 4.340 nan 0.000 0.249 82 L C 0.000 176.409 176.870 -0.768 0.000 1.165 82 L CA 0.000 54.525 54.840 -0.525 0.000 0.813 82 L CB 0.000 41.818 42.059 -0.401 0.000 0.961 83 V N -0.070 119.355 119.914 -0.814 0.000 3.216 83 V HA 0.783 4.903 4.120 0.000 0.000 0.302 83 V C -1.823 173.987 176.094 -0.474 0.000 1.286 83 V CA -0.482 61.437 62.300 -0.635 0.000 1.048 83 V CB 2.768 34.132 31.823 -0.765 0.000 1.081 83 V HN 0.789 nan 8.190 nan 0.000 0.442 84 F N 3.182 122.910 119.950 -0.370 0.000 2.520 84 F HA 0.805 5.332 4.527 0.000 0.000 0.322 84 F C -0.641 175.033 175.800 -0.210 0.000 1.103 84 F CA -0.471 57.417 58.000 -0.187 0.000 0.926 84 F CB 2.026 40.967 39.000 -0.098 0.000 1.154 84 F HN 0.432 nan 8.300 nan 0.000 0.453 85 V N 7.160 126.912 119.914 -0.270 0.000 2.588 85 V HA 0.754 4.874 4.120 0.000 0.000 0.304 85 V C -1.877 174.211 176.094 -0.010 0.000 1.042 85 V CA -0.612 61.620 62.300 -0.113 0.000 0.877 85 V CB 1.911 33.620 31.823 -0.190 0.000 0.996 85 V HN 0.616 nan 8.190 nan 0.000 0.425 86 V N 7.736 127.693 119.914 0.072 0.000 2.638 86 V HA 0.624 4.744 4.120 0.000 0.000 0.306 86 V C -0.240 175.855 176.094 0.001 0.000 1.052 86 V CA -0.829 61.505 62.300 0.058 0.000 0.885 86 V CB 1.920 33.800 31.823 0.095 0.000 0.999 86 V HN 0.962 nan 8.190 nan 0.000 0.424 87 R N 6.016 126.498 120.500 -0.030 0.000 2.235 87 R HA 0.349 4.689 4.340 0.000 0.000 0.338 87 R C 1.189 177.466 176.300 -0.039 0.000 1.087 87 R CA -0.065 56.022 56.100 -0.022 0.000 0.948 87 R CB 0.642 30.909 30.300 -0.054 0.000 1.099 87 R HN 0.910 nan 8.270 nan 0.000 0.483 88 I N 0.713 121.245 120.570 -0.062 0.000 2.233 88 I HA 0.020 4.190 4.170 0.000 0.000 0.243 88 I C 0.560 176.614 176.117 -0.105 0.000 1.093 88 I CA 0.627 61.820 61.300 -0.177 0.000 1.380 88 I CB -0.115 37.745 38.000 -0.233 0.000 1.067 88 I HN 0.203 nan 8.210 nan 0.000 0.413 89 K N 2.343 122.748 120.400 0.008 0.000 2.185 89 K HA 0.470 4.790 4.320 0.000 0.000 0.271 89 K C 0.098 176.784 176.600 0.143 0.000 1.013 89 K CA 0.052 56.347 56.287 0.014 0.000 0.943 89 K CB 1.232 33.643 32.500 -0.148 0.000 0.998 89 K HN 0.350 nan 8.250 nan 0.000 0.468 90 G N 2.297 111.148 108.800 0.084 0.000 2.528 90 G HA2 0.290 4.250 3.960 0.000 0.000 0.289 90 G HA3 0.290 4.250 3.960 0.000 0.000 0.289 90 G C -0.783 174.240 174.900 0.204 0.000 1.192 90 G CA -0.613 44.559 45.100 0.120 0.000 0.921 90 G HN 0.649 nan 8.290 nan 0.000 0.512 91 I N 2.096 122.777 120.570 0.184 0.000 2.316 91 I HA 0.161 4.331 4.170 0.000 0.000 0.286 91 I C 0.781 176.953 176.117 0.093 0.000 1.107 91 I CA -0.654 60.767 61.300 0.201 0.000 1.219 91 I CB 0.242 38.339 38.000 0.162 0.000 1.455 91 I HN 0.530 nan 8.210 nan 0.000 0.498 92 N N 6.594 125.330 118.700 0.059 0.000 2.080 92 N HA -0.151 4.589 4.740 0.000 0.000 0.189 92 N C 1.153 176.683 175.510 0.033 0.000 1.036 92 N CA 2.019 55.089 53.050 0.033 0.000 0.846 92 N CB 0.384 38.879 38.487 0.013 0.000 1.015 92 N HN 0.663 nan 8.380 nan 0.000 0.423 93 K N -1.446 118.977 120.400 0.038 0.000 2.582 93 K HA 0.116 4.436 4.320 0.000 0.000 0.191 93 K C -0.350 176.277 176.600 0.045 0.000 1.593 93 K CA -0.148 56.160 56.287 0.035 0.000 1.040 93 K CB -0.804 31.708 32.500 0.020 0.000 1.374 93 K HN 0.250 nan 8.250 nan 0.000 0.608 94 I N -1.326 119.279 120.570 0.058 0.000 3.006 94 I HA 0.731 4.901 4.170 0.000 0.000 0.306 94 I C -3.212 172.978 176.117 0.121 0.000 1.250 94 I CA -2.036 59.301 61.300 0.062 0.000 0.996 94 I CB 2.238 40.250 38.000 0.019 0.000 1.261 94 I HN -0.235 nan 8.210 nan 0.000 0.442 95 P HA 0.547 nan 4.420 nan 0.000 0.285 95 P C -2.583 174.768 177.300 0.086 0.000 1.285 95 P CA -1.876 61.277 63.100 0.089 0.000 0.854 95 P CB 1.129 32.871 31.700 0.070 0.000 1.180 96 P HA -0.070 nan 4.420 nan 0.000 0.220 96 P C 1.525 178.836 177.300 0.020 0.000 1.152 96 P CA 1.508 64.626 63.100 0.031 0.000 0.812 96 P CB 0.119 31.831 31.700 0.020 0.000 0.792 97 K N -0.646 119.767 120.400 0.023 0.000 2.057 97 K HA 0.030 4.350 4.320 0.000 0.000 0.206 97 K C -1.451 175.152 176.600 0.006 0.000 1.050 97 K CA 0.987 57.280 56.287 0.010 0.000 0.935 97 K CB -1.683 30.825 32.500 0.013 0.000 0.715 97 K HN 0.144 nan 8.250 nan 0.000 0.439 98 P HA 0.091 nan 4.420 nan 0.000 0.277 98 P C 0.221 177.511 177.300 -0.017 0.000 1.271 98 P CA 0.032 63.146 63.100 0.024 0.000 0.795 98 P CB 0.851 32.633 31.700 0.137 0.000 1.101 99 R N 0.341 120.749 120.500 -0.152 0.000 3.471 99 R HA -0.218 4.122 4.340 0.000 0.000 0.317 99 R C 1.424 177.644 176.300 -0.133 0.000 0.656 99 R CA 2.028 58.016 56.100 -0.186 0.000 1.624 99 R CB -1.845 28.425 30.300 -0.050 0.000 1.657 99 R HN 0.463 nan 8.270 nan 0.000 0.468 100 K N 1.501 121.850 120.400 -0.084 0.000 2.062 100 K HA 0.046 4.366 4.320 0.000 0.000 0.205 100 K C 0.903 177.445 176.600 -0.097 0.000 1.051 100 K CA 1.682 57.925 56.287 -0.073 0.000 0.941 100 K CB -0.280 32.193 32.500 -0.045 0.000 0.719 100 K HN 0.138 nan 8.250 nan 0.000 0.440 101 V N 2.493 122.344 119.914 -0.105 0.000 2.306 101 V HA 0.164 4.284 4.120 0.000 0.000 0.286 101 V C 0.025 176.017 176.094 -0.169 0.000 1.404 101 V CA -0.075 62.156 62.300 -0.116 0.000 1.467 101 V CB 0.059 31.835 31.823 -0.079 0.000 1.459 101 V HN 0.175 nan 8.190 nan 0.000 0.518 102 L N 1.704 122.801 121.223 -0.209 0.000 2.463 102 L HA 0.436 4.776 4.340 0.000 0.000 0.208 102 L C 1.059 177.793 176.870 -0.227 0.000 1.082 102 L CA 0.582 55.265 54.840 -0.262 0.000 0.997 102 L CB -0.502 41.345 42.059 -0.354 0.000 1.953 102 L HN 0.347 nan 8.230 nan 0.000 0.499 103 Q N -0.125 119.562 119.800 -0.188 0.000 2.535 103 Q HA 0.380 4.720 4.340 0.000 0.000 0.228 103 Q C 0.702 176.606 176.000 -0.159 0.000 1.062 103 Q CA 0.758 56.466 55.803 -0.157 0.000 0.967 103 Q CB 0.628 29.299 28.738 -0.112 0.000 1.273 103 Q HN 0.156 nan 8.270 nan 0.000 0.554 104 L N -1.126 120.007 121.223 -0.150 0.000 3.121 104 L HA -0.286 4.054 4.340 0.000 0.000 0.404 104 L C 0.364 177.096 176.870 -0.230 0.000 0.695 104 L CA 1.447 56.200 54.840 -0.145 0.000 3.096 104 L CB -1.247 40.745 42.059 -0.111 0.000 0.683 104 L HN 0.685 nan 8.230 nan 0.000 0.743 105 L N -0.898 120.151 121.223 -0.290 0.000 2.072 105 L HA 0.118 4.458 4.340 0.000 0.000 0.205 105 L C 1.922 178.403 176.870 -0.649 0.000 1.079 105 L CA 2.086 56.651 54.840 -0.458 0.000 0.752 105 L CB -0.935 40.889 42.059 -0.391 0.000 0.906 105 L HN 0.638 nan 8.230 nan 0.000 0.436 106 R N -2.027 118.232 120.500 -0.402 0.000 4.232 106 R HA -0.043 4.297 4.340 0.000 0.000 0.092 106 R C -0.810 175.357 176.300 -0.223 0.000 0.561 106 R CA 0.215 56.137 56.100 -0.297 0.000 0.559 106 R CB -0.946 29.138 30.300 -0.361 0.000 1.231 106 R HN 0.106 nan 8.270 nan 0.000 0.531 107 L N 0.758 121.875 121.223 -0.176 0.000 3.887 107 L HA -0.158 4.182 4.340 0.000 0.000 0.546 107 L C -0.118 176.677 176.870 -0.124 0.000 1.196 107 L CA 1.852 56.611 54.840 -0.136 0.000 0.777 107 L CB -3.341 38.624 42.059 -0.156 0.000 1.346 107 L HN 0.727 nan 8.230 nan 0.000 0.810 108 T N 3.431 117.931 114.554 -0.089 0.000 3.598 108 T HA 0.626 4.976 4.350 0.000 0.000 0.343 108 T C 0.541 175.206 174.700 -0.057 0.000 1.697 108 T CA 0.301 62.352 62.100 -0.081 0.000 1.247 108 T CB -0.130 68.699 68.868 -0.065 0.000 1.210 108 T HN 0.999 nan 8.240 nan 0.000 0.820 109 R N 1.541 122.004 120.500 -0.060 0.000 3.067 109 R HA 0.391 4.731 4.340 0.000 0.000 0.276 109 R C -1.769 174.506 176.300 -0.042 0.000 0.940 109 R CA -1.056 55.020 56.100 -0.039 0.000 0.816 109 R CB 0.407 30.691 30.300 -0.026 0.000 1.501 109 R HN 0.308 nan 8.270 nan 0.000 0.478 110 I N 1.359 121.909 120.570 -0.033 0.000 2.460 110 I HA 0.312 4.482 4.170 0.000 0.000 0.298 110 I C -0.281 175.804 176.117 -0.052 0.000 0.989 110 I CA -0.437 60.836 61.300 -0.046 0.000 1.173 110 I CB 1.169 39.137 38.000 -0.053 0.000 1.338 110 I HN 0.846 nan 8.210 nan 0.000 0.456 111 N N 2.550 121.210 118.700 -0.067 0.000 2.909 111 N HA -0.180 4.560 4.740 0.000 0.000 0.242 111 N C 0.114 175.627 175.510 0.005 0.000 0.975 111 N CA 1.131 54.148 53.050 -0.054 0.000 0.921 111 N CB -1.332 37.114 38.487 -0.067 0.000 1.112 111 N HN 0.622 nan 8.380 nan 0.000 0.581 112 S N -0.551 115.151 115.700 0.004 0.000 2.608 112 S HA 0.629 5.099 4.470 0.000 0.000 0.261 112 S C 0.645 175.286 174.600 0.068 0.000 1.314 112 S CA 0.390 58.614 58.200 0.040 0.000 0.992 112 S CB 1.208 64.407 63.200 -0.000 0.000 0.935 112 S HN 0.515 nan 8.310 nan 0.000 0.564 113 G N 0.785 109.667 108.800 0.136 0.000 2.719 113 G HA2 0.593 4.553 3.960 0.000 0.000 0.298 113 G HA3 0.593 4.553 3.960 0.000 0.000 0.298 113 G C -0.937 173.978 174.900 0.025 0.000 1.411 113 G CA -0.336 44.803 45.100 0.066 0.000 0.991 113 G HN 0.966 nan 8.290 nan 0.000 0.509 114 T N -1.342 113.054 114.554 -0.263 0.000 2.903 114 T HA 0.704 5.054 4.350 0.000 0.000 0.299 114 T C -1.330 173.337 174.700 -0.055 0.000 1.093 114 T CA -0.785 61.308 62.100 -0.011 0.000 1.002 114 T CB 2.053 70.629 68.868 -0.486 0.000 1.127 114 T HN 0.653 nan 8.240 nan 0.000 0.488 115 F N 2.313 122.599 119.950 0.560 0.000 2.408 115 F HA 0.715 5.242 4.527 0.000 0.000 0.344 115 F C -1.023 175.049 175.800 0.453 0.000 1.112 115 F CA -0.674 57.587 58.000 0.436 0.000 1.096 115 F CB 1.127 40.582 39.000 0.758 0.000 1.129 115 F HN 0.564 nan 8.300 nan 0.000 0.486 116 V N 5.812 125.599 119.914 -0.212 0.000 2.823 116 V HA 0.388 4.508 4.120 0.000 0.000 0.312 116 V C -0.450 175.497 176.094 -0.244 0.000 1.072 116 V CA -1.177 61.097 62.300 -0.044 0.000 0.937 116 V CB 1.783 33.511 31.823 -0.159 0.000 1.013 116 V HN 0.617 nan 8.190 nan 0.000 0.430 117 K N 2.035 122.475 120.400 0.067 0.000 2.174 117 K HA 0.426 4.746 4.320 0.000 0.000 0.275 117 K C -0.739 175.841 176.600 -0.034 0.000 1.015 117 K CA -0.335 55.981 56.287 0.048 0.000 0.933 117 K CB 1.777 34.391 32.500 0.189 0.000 1.025 117 K HN 0.513 nan 8.250 nan 0.000 0.463 118 V N 4.397 124.270 119.914 -0.069 0.000 2.405 118 V HA 0.303 4.423 4.120 0.000 0.000 0.264 118 V C -0.283 175.812 176.094 0.002 0.000 1.048 118 V CA 0.557 62.824 62.300 -0.056 0.000 0.966 118 V CB 0.399 32.178 31.823 -0.074 0.000 1.015 118 V HN 0.930 nan 8.190 nan 0.000 0.477 119 T N 5.973 120.535 114.554 0.013 0.000 2.739 119 T HA 0.409 4.759 4.350 0.000 0.000 0.303 119 T C -0.893 173.821 174.700 0.023 0.000 1.389 119 T CA -0.830 61.286 62.100 0.026 0.000 1.001 119 T CB 1.555 70.448 68.868 0.041 0.000 1.436 119 T HN 0.594 nan 8.240 nan 0.000 0.500 120 K N 1.032 121.446 120.400 0.023 0.000 2.219 120 K HA 0.602 4.922 4.320 0.000 0.000 0.258 120 K C 1.053 177.664 176.600 0.018 0.000 1.008 120 K CA 0.600 56.898 56.287 0.019 0.000 0.928 120 K CB 0.448 32.958 32.500 0.017 0.000 0.983 120 K HN 1.304 nan 8.250 nan 0.000 0.484 121 A N 0.157 122.984 122.820 0.013 0.000 3.172 121 A HA -0.178 4.142 4.320 0.000 0.000 0.263 121 A C 0.211 177.799 177.584 0.008 0.000 1.215 121 A CA 1.900 53.942 52.037 0.009 0.000 1.065 121 A CB -1.873 17.134 19.000 0.011 0.000 1.148 121 A HN 0.605 nan 8.150 nan 0.000 0.904 122 T N -1.551 113.009 114.554 0.011 0.000 2.816 122 T HA 0.626 4.976 4.350 0.000 0.000 0.299 122 T C 0.638 175.348 174.700 0.016 0.000 1.230 122 T CA 0.065 62.169 62.100 0.007 0.000 1.007 122 T CB 1.590 70.464 68.868 0.010 0.000 1.289 122 T HN 1.691 nan 8.240 nan 0.000 0.508 123 L N -0.076 121.165 121.223 0.030 0.000 3.570 123 L HA -0.219 4.121 4.340 0.000 0.000 0.382 123 L C 1.527 178.425 176.870 0.046 0.000 0.698 123 L CA 2.981 57.856 54.840 0.058 0.000 2.990 123 L CB -1.184 40.899 42.059 0.041 0.000 0.731 123 L HN 0.993 nan 8.230 nan 0.000 0.725 124 E N 0.018 120.233 120.200 0.025 0.000 2.051 124 E HA -0.107 4.243 4.350 0.000 0.000 0.189 124 E C 2.294 178.902 176.600 0.014 0.000 0.979 124 E CA 1.289 57.698 56.400 0.016 0.000 0.803 124 E CB -0.048 29.657 29.700 0.008 0.000 0.761 124 E HN 0.707 nan 8.360 nan 0.000 0.451 125 L N 0.712 121.940 121.223 0.009 0.000 2.027 125 L HA -0.170 4.170 4.340 0.000 0.000 0.206 125 L C 2.492 179.372 176.870 0.017 0.000 1.074 125 L CA 0.519 55.358 54.840 -0.003 0.000 0.745 125 L CB -0.388 41.653 42.059 -0.030 0.000 0.898 125 L HN 0.284 nan 8.230 nan 0.000 0.433 126 L N 0.683 121.943 121.223 0.062 0.000 2.093 126 L HA -0.185 4.155 4.340 0.000 0.000 0.208 126 L C 2.656 179.582 176.870 0.094 0.000 1.085 126 L CA 1.852 56.790 54.840 0.163 0.000 0.755 126 L CB -1.205 41.095 42.059 0.402 0.000 0.904 126 L HN 0.472 nan 8.230 nan 0.000 0.435 127 K N 0.178 120.599 120.400 0.035 0.000 2.097 127 K HA -0.160 4.160 4.320 0.000 0.000 0.206 127 K C 2.112 178.705 176.600 -0.012 0.000 1.049 127 K CA 1.191 57.456 56.287 -0.038 0.000 0.933 127 K CB -0.491 31.994 32.500 -0.025 0.000 0.717 127 K HN 0.206 nan 8.250 nan 0.000 0.442 128 L N 1.718 122.947 121.223 0.012 0.000 2.017 128 L HA -0.054 4.286 4.340 0.000 0.000 0.208 128 L C 1.768 178.664 176.870 0.043 0.000 1.073 128 L CA 0.983 55.837 54.840 0.023 0.000 0.745 128 L CB -0.571 41.498 42.059 0.017 0.000 0.894 128 L HN 0.356 nan 8.230 nan 0.000 0.432 129 I N -2.575 118.019 120.570 0.040 0.000 2.257 129 I HA 0.166 4.336 4.170 0.000 0.000 0.290 129 I C 0.864 177.007 176.117 0.042 0.000 1.137 129 I CA 0.062 61.409 61.300 0.078 0.000 1.255 129 I CB 0.487 38.493 38.000 0.010 0.000 1.485 129 I HN 0.157 nan 8.210 nan 0.000 0.534 130 E N 4.842 125.039 120.200 -0.004 0.000 2.256 130 E HA 0.141 4.491 4.350 0.000 0.000 0.198 130 E C -0.910 175.527 176.600 -0.273 0.000 0.908 130 E CA 0.044 56.373 56.400 -0.118 0.000 0.915 130 E CB 0.001 29.645 29.700 -0.092 0.000 0.890 130 E HN 0.458 nan 8.360 nan 0.000 0.484 131 P HA -0.104 nan 4.420 nan 0.000 0.219 131 P C 0.467 177.426 177.300 -0.568 0.000 1.150 131 P CA 1.030 63.863 63.100 -0.445 0.000 0.814 131 P CB -0.053 31.773 31.700 0.210 0.000 0.787 132 Y N -0.321 119.812 120.300 -0.278 0.000 2.163 132 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 132 Y C 1.592 177.351 175.900 -0.234 0.000 1.136 132 Y CA 0.966 58.948 58.100 -0.197 0.000 1.147 132 Y CB -0.447 37.944 38.460 -0.115 0.000 0.987 132 Y HN -0.181 nan 8.280 nan 0.000 0.509 133 V N -3.096 116.801 119.914 -0.028 0.000 3.113 133 V HA 0.895 5.016 4.120 0.000 0.000 0.316 133 V C -0.036 176.048 176.094 -0.017 0.000 1.125 133 V CA -1.416 60.878 62.300 -0.009 0.000 1.026 133 V CB 0.972 32.819 31.823 0.039 0.000 1.080 133 V HN 0.075 nan 8.190 nan 0.000 0.444 134 A N 1.056 123.908 122.820 0.053 0.000 2.310 134 A HA 0.768 5.088 4.320 0.000 0.000 0.260 134 A C -0.721 177.003 177.584 0.232 0.000 1.112 134 A CA -0.006 52.110 52.037 0.131 0.000 0.804 134 A CB 0.311 19.388 19.000 0.128 0.000 1.081 134 A HN 1.607 nan 8.150 nan 0.000 0.499 135 Y N -2.378 117.954 120.300 0.054 0.000 2.662 135 Y HA 0.518 5.068 4.550 0.000 0.000 0.334 135 Y C 0.054 175.981 175.900 0.046 0.000 1.185 135 Y CA 0.460 58.578 58.100 0.029 0.000 1.074 135 Y CB 1.455 39.913 38.460 -0.003 0.000 1.330 135 Y HN 1.810 nan 8.280 nan 0.000 0.458 136 G N 1.074 109.831 108.800 -0.072 0.000 2.353 136 G HA2 0.065 4.025 3.960 0.000 0.000 0.424 136 G HA3 0.065 4.025 3.960 0.000 0.000 0.424 136 G C -2.468 172.409 174.900 -0.039 0.000 1.320 136 G CA -1.237 43.890 45.100 0.045 0.000 0.995 136 G HN 0.570 nan 8.290 nan 0.000 0.580 137 Y N 1.040 121.364 120.300 0.040 0.000 2.336 137 Y HA 0.485 5.035 4.550 0.000 0.000 0.335 137 Y C -1.591 174.360 175.900 0.084 0.000 1.046 137 Y CA -1.051 57.081 58.100 0.054 0.000 1.198 137 Y CB 1.472 39.973 38.460 0.068 0.000 1.182 137 Y HN 0.299 nan 8.280 nan 0.000 0.502 138 P HA 0.150 nan 4.420 nan 0.000 0.281 138 P C -0.632 176.796 177.300 0.213 0.000 1.264 138 P CA -0.652 62.546 63.100 0.164 0.000 0.824 138 P CB 1.207 32.949 31.700 0.071 0.000 1.092 139 S N 0.424 116.206 115.700 0.136 0.000 2.632 139 S HA 0.398 4.868 4.470 0.000 0.000 0.271 139 S C -0.658 174.060 174.600 0.196 0.000 1.260 139 S CA -0.470 57.820 58.200 0.150 0.000 1.010 139 S CB -0.195 63.038 63.200 0.054 0.000 0.965 139 S HN 0.323 nan 8.310 nan 0.000 0.534 140 Y N 2.100 122.440 120.300 0.067 0.000 2.326 140 Y HA 0.531 5.081 4.550 0.000 0.000 0.333 140 Y C 0.996 176.912 175.900 0.026 0.000 1.240 140 Y CA -0.387 57.752 58.100 0.067 0.000 1.365 140 Y CB 0.237 38.727 38.460 0.051 0.000 1.289 140 Y HN 0.811 nan 8.280 nan 0.000 0.548 141 S N 0.455 116.118 115.700 -0.061 0.000 2.931 141 S HA -0.228 4.242 4.470 0.000 0.000 0.271 141 S C 0.548 175.114 174.600 -0.058 0.000 1.309 141 S CA 1.450 59.571 58.200 -0.132 0.000 1.181 141 S CB -1.925 61.099 63.200 -0.294 0.000 1.435 141 S HN 1.080 nan 8.310 nan 0.000 0.670 142 T N -0.129 114.428 114.554 0.005 0.000 3.041 142 T HA 0.451 4.801 4.350 0.000 0.000 0.276 142 T C 1.157 175.866 174.700 0.016 0.000 0.948 142 T CA 0.465 62.561 62.100 -0.007 0.000 0.885 142 T CB 0.144 69.003 68.868 -0.016 0.000 1.175 142 T HN 0.470 nan 8.240 nan 0.000 0.529 143 I N 0.277 120.918 120.570 0.119 0.000 3.939 143 I HA 0.279 4.449 4.170 0.000 0.000 0.313 143 I C 2.369 178.651 176.117 0.274 0.000 1.274 143 I CA 0.054 61.475 61.300 0.202 0.000 1.301 143 I CB 0.115 38.329 38.000 0.355 0.000 1.105 143 I HN -0.008 nan 8.210 nan 0.000 0.427 144 R N 1.291 121.922 120.500 0.219 0.000 2.092 144 R HA -0.209 4.131 4.340 0.000 0.000 0.231 144 R C 2.235 178.657 176.300 0.204 0.000 1.119 144 R CA 1.637 57.875 56.100 0.229 0.000 0.970 144 R CB -0.007 30.380 30.300 0.144 0.000 0.864 144 R HN 0.209 nan 8.270 nan 0.000 0.440 145 Q N 0.529 120.397 119.800 0.112 0.000 2.061 145 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 145 Q C -0.262 175.826 176.000 0.148 0.000 0.984 145 Q CA 1.357 57.206 55.803 0.078 0.000 0.846 145 Q CB 0.089 28.835 28.738 0.014 0.000 0.902 145 Q HN 0.238 nan 8.270 nan 0.000 0.421 146 L N 1.025 122.336 121.223 0.146 0.000 2.314 146 L HA 0.257 4.597 4.340 0.000 0.000 0.275 146 L C 0.064 177.259 176.870 0.540 0.000 1.068 146 L CA -0.083 54.891 54.840 0.225 0.000 0.894 146 L CB 1.389 43.427 42.059 -0.034 0.000 1.275 146 L HN 0.253 nan 8.230 nan 0.000 0.432 147 V N -1.220 118.975 119.914 0.469 0.000 4.033 147 V HA 0.011 4.131 4.120 0.000 0.000 0.166 147 V C 1.400 177.621 176.094 0.211 0.000 1.446 147 V CA -0.099 62.428 62.300 0.379 0.000 1.045 147 V CB -0.859 31.288 31.823 0.539 0.000 1.088 147 V HN 0.339 nan 8.190 nan 0.000 0.585 148 Y N 3.358 123.751 120.300 0.155 0.000 2.114 148 Y HA -0.091 4.459 4.550 0.000 0.000 0.284 148 Y C 2.771 178.704 175.900 0.055 0.000 1.143 148 Y CA 3.387 61.549 58.100 0.102 0.000 1.135 148 Y CB 0.046 38.564 38.460 0.096 0.000 0.980 148 Y HN 0.587 nan 8.280 nan 0.000 0.499 149 K N -0.428 120.127 120.400 0.258 0.000 2.007 149 K HA -0.041 4.279 4.320 0.000 0.000 0.206 149 K C 0.264 176.899 176.600 0.058 0.000 1.047 149 K CA 1.022 57.397 56.287 0.146 0.000 0.937 149 K CB -0.174 32.406 32.500 0.134 0.000 0.718 149 K HN -0.092 nan 8.250 nan 0.000 0.438 150 R N 0.998 121.546 120.500 0.079 0.000 2.437 150 R HA 0.363 4.703 4.340 0.000 0.000 0.310 150 R C -0.139 176.002 176.300 -0.265 0.000 0.955 150 R CA -0.108 55.978 56.100 -0.024 0.000 0.851 150 R CB 1.710 32.075 30.300 0.109 0.000 1.161 150 R HN 0.528 nan 8.270 nan 0.000 0.446 151 G N 1.759 110.251 108.800 -0.514 0.000 3.324 151 G HA2 0.534 4.494 3.960 0.000 0.000 0.188 151 G HA3 0.534 4.494 3.960 0.000 0.000 0.188 151 G C -0.916 173.137 174.900 -1.412 0.000 1.384 151 G CA -0.009 44.454 45.100 -1.062 0.000 0.841 151 G HN 0.343 nan 8.290 nan 0.000 0.758 152 F N -1.118 118.749 119.950 -0.139 0.000 2.894 152 F HA 0.791 5.318 4.527 0.000 0.000 0.332 152 F C 0.362 176.074 175.800 -0.147 0.000 1.192 152 F CA -0.418 57.541 58.000 -0.069 0.000 0.980 152 F CB 1.657 40.843 39.000 0.310 0.000 1.448 152 F HN 1.030 nan 8.300 nan 0.000 0.514 153 G N 0.785 109.714 108.800 0.215 0.000 2.326 153 G HA2 0.215 4.175 3.960 0.000 0.000 0.299 153 G HA3 0.215 4.175 3.960 0.000 0.000 0.299 153 G C -0.552 174.423 174.900 0.125 0.000 1.643 153 G CA -0.588 44.534 45.100 0.037 0.000 0.916 153 G HN 0.739 nan 8.290 nan 0.000 0.700 154 K N 0.993 121.478 120.400 0.141 0.000 2.057 154 K HA 0.119 4.439 4.320 0.000 0.000 0.207 154 K C 1.056 177.689 176.600 0.054 0.000 1.049 154 K CA 1.405 57.754 56.287 0.103 0.000 0.931 154 K CB -0.140 32.411 32.500 0.085 0.000 0.714 154 K HN 0.592 nan 8.250 nan 0.000 0.440 155 I N 2.051 122.638 120.570 0.029 0.000 2.377 155 I HA 0.135 4.305 4.170 0.000 0.000 0.293 155 I C -0.813 175.297 176.117 -0.011 0.000 0.987 155 I CA -1.275 60.030 61.300 0.008 0.000 1.185 155 I CB 1.510 39.511 38.000 0.002 0.000 1.341 155 I HN 0.222 nan 8.210 nan 0.000 0.455 156 N N 7.711 126.403 118.700 -0.015 0.000 2.452 156 N HA 0.301 5.041 4.740 0.000 0.000 0.266 156 N C -0.428 175.060 175.510 -0.035 0.000 1.175 156 N CA -0.337 52.695 53.050 -0.031 0.000 0.945 156 N CB 0.860 39.330 38.487 -0.029 0.000 1.063 156 N HN 0.545 nan 8.380 nan 0.000 0.472 157 K N 0.790 121.159 120.400 -0.051 0.000 2.160 157 K HA 0.179 4.499 4.320 0.000 0.000 0.251 157 K C -0.697 175.866 176.600 -0.061 0.000 0.760 157 K CA -0.633 55.626 56.287 -0.048 0.000 0.613 157 K CB -0.354 32.121 32.500 -0.041 0.000 1.455 157 K HN 0.616 nan 8.250 nan 0.000 0.378 158 Q N 0.824 120.590 119.800 -0.056 0.000 2.722 158 Q HA 0.232 4.572 4.340 0.000 0.000 0.214 158 Q C -0.371 175.579 176.000 -0.084 0.000 1.109 158 Q CA 0.780 56.547 55.803 -0.060 0.000 1.066 158 Q CB 0.030 28.740 28.738 -0.047 0.000 1.290 158 Q HN 0.616 nan 8.270 nan 0.000 0.620 159 R N -2.299 118.152 120.500 -0.083 0.000 3.516 159 R HA -0.209 4.131 4.340 0.000 0.000 0.271 159 R C -0.357 175.864 176.300 -0.131 0.000 1.098 159 R CA 1.128 57.164 56.100 -0.106 0.000 0.732 159 R CB -2.916 27.313 30.300 -0.119 0.000 1.152 159 R HN 0.427 nan 8.270 nan 0.000 0.455 160 V N -0.497 119.353 119.914 -0.107 0.000 2.392 160 V HA -0.135 3.985 4.120 0.000 0.000 0.249 160 V C -0.434 175.580 176.094 -0.134 0.000 1.059 160 V CA 1.991 64.227 62.300 -0.107 0.000 1.051 160 V CB -0.852 30.925 31.823 -0.076 0.000 0.658 160 V HN 0.381 nan 8.190 nan 0.000 0.455 161 P HA -0.017 nan 4.420 nan 0.000 0.223 161 P C 0.896 178.022 177.300 -0.290 0.000 1.151 161 P CA 0.763 63.729 63.100 -0.224 0.000 0.787 161 P CB -0.157 31.396 31.700 -0.244 0.000 0.788 162 L N -3.057 118.031 121.223 -0.224 0.000 3.742 162 L HA -0.181 4.159 4.340 0.000 0.000 0.431 162 L C 0.157 176.916 176.870 -0.184 0.000 1.220 162 L CA 0.632 55.366 54.840 -0.176 0.000 0.863 162 L CB -3.688 38.324 42.059 -0.079 0.000 1.751 162 L HN 0.141 nan 8.230 nan 0.000 0.922 163 S N -0.362 115.155 115.700 -0.305 0.000 2.625 163 S HA 0.248 4.719 4.470 0.000 0.000 0.258 163 S C 1.472 176.060 174.600 -0.020 0.000 1.256 163 S CA 0.205 58.201 58.200 -0.340 0.000 0.983 163 S CB 0.696 63.723 63.200 -0.287 0.000 1.032 163 S HN 0.608 nan 8.310 nan 0.000 0.572 164 D N 0.757 121.230 120.400 0.122 0.000 2.149 164 D HA -0.235 4.405 4.640 0.000 0.000 0.198 164 D C 1.363 177.712 176.300 0.082 0.000 0.990 164 D CA 1.849 55.930 54.000 0.135 0.000 0.839 164 D CB -1.232 39.662 40.800 0.156 0.000 0.948 164 D HN 0.658 nan 8.370 nan 0.000 0.460 165 N N 0.838 119.571 118.700 0.054 0.000 2.084 165 N HA -0.055 4.685 4.740 0.000 0.000 0.190 165 N C 0.863 176.381 175.510 0.013 0.000 1.030 165 N CA 1.641 54.711 53.050 0.033 0.000 0.849 165 N CB -0.171 38.327 38.487 0.018 0.000 1.012 165 N HN 0.268 nan 8.380 nan 0.000 0.423 166 A N 0.304 123.109 122.820 -0.026 0.000 3.078 166 A HA 0.487 4.807 4.320 0.000 0.000 0.279 166 A C 0.067 177.624 177.584 -0.045 0.000 1.594 166 A CA -0.109 51.888 52.037 -0.068 0.000 1.301 166 A CB -0.585 18.330 19.000 -0.141 0.000 1.162 166 A HN 0.206 nan 8.150 nan 0.000 0.585 167 I N -0.812 119.797 120.570 0.065 0.000 4.055 167 I HA 0.217 4.387 4.170 0.000 0.000 0.229 167 I C -0.754 175.472 176.117 0.182 0.000 0.785 167 I CA -1.030 60.389 61.300 0.198 0.000 2.064 167 I CB 0.024 38.134 38.000 0.183 0.000 1.123 167 I HN 0.148 nan 8.210 nan 0.000 0.399 168 I N 2.861 123.515 120.570 0.140 0.000 2.826 168 I HA -0.106 4.064 4.170 0.000 0.000 0.295 168 I C 0.619 176.814 176.117 0.130 0.000 1.213 168 I CA 0.459 61.845 61.300 0.142 0.000 1.436 168 I CB -0.332 37.749 38.000 0.134 0.000 1.348 168 I HN 0.331 nan 8.210 nan 0.000 0.570 169 E N 6.239 126.531 120.200 0.153 0.000 2.406 169 E HA 0.161 4.511 4.350 0.000 0.000 0.258 169 E C 0.724 177.364 176.600 0.068 0.000 1.043 169 E CA 0.120 56.585 56.400 0.108 0.000 0.929 169 E CB 0.597 30.371 29.700 0.123 0.000 0.969 169 E HN 0.714 nan 8.360 nan 0.000 0.462 170 A N 4.465 127.314 122.820 0.048 0.000 1.898 170 A HA -0.188 4.132 4.320 0.000 0.000 0.216 170 A C 1.118 178.713 177.584 0.019 0.000 1.181 170 A CA 1.799 53.855 52.037 0.031 0.000 0.620 170 A CB -0.740 18.276 19.000 0.026 0.000 0.819 170 A HN 0.908 nan 8.150 nan 0.000 0.442 171 N N -2.079 116.633 118.700 0.021 0.000 3.117 171 N HA 0.428 5.168 4.740 0.000 0.000 0.332 171 N C -0.099 175.421 175.510 0.018 0.000 1.385 171 N CA -0.778 52.279 53.050 0.012 0.000 0.683 171 N CB 0.005 38.498 38.487 0.011 0.000 1.272 171 N HN 0.122 nan 8.380 nan 0.000 0.522 172 L N 0.000 121.234 121.223 0.017 0.000 2.439 172 L HA 0.543 4.883 4.340 0.000 0.000 0.269 172 L C 0.326 177.228 176.870 0.053 0.000 1.179 172 L CA 1.081 55.938 54.840 0.028 0.000 0.828 172 L CB -0.173 41.898 42.059 0.021 0.000 1.106 172 L HN 0.988 nan 8.230 nan 0.000 0.467 173 G N 4.288 113.141 108.800 0.089 0.000 2.356 173 G HA2 0.103 4.063 3.960 0.000 0.000 0.288 173 G HA3 0.103 4.063 3.960 0.000 0.000 0.288 173 G C -1.548 173.451 174.900 0.165 0.000 1.302 173 G CA -0.526 44.637 45.100 0.105 0.000 0.887 173 G HN 0.768 nan 8.290 nan 0.000 0.521 174 K N -0.274 120.210 120.400 0.141 0.000 2.350 174 K HA 0.633 4.953 4.320 0.000 0.000 0.279 174 K C -0.212 176.456 176.600 0.113 0.000 1.027 174 K CA -0.090 56.244 56.287 0.078 0.000 0.969 174 K CB 0.393 32.941 32.500 0.081 0.000 0.954 174 K HN 1.123 nan 8.250 nan 0.000 0.474 175 Y N -1.873 118.410 120.300 -0.027 0.000 2.889 175 Y HA 0.836 5.386 4.550 0.000 0.000 0.317 175 Y C 0.632 176.487 175.900 -0.074 0.000 1.414 175 Y CA -0.690 57.392 58.100 -0.029 0.000 1.091 175 Y CB 0.923 39.368 38.460 -0.024 0.000 1.358 175 Y HN 0.667 nan 8.280 nan 0.000 0.487 176 G N 0.026 108.956 108.800 0.216 0.000 2.684 176 G HA2 0.150 4.111 3.960 0.000 0.000 0.107 176 G HA3 0.150 4.111 3.960 0.000 0.000 0.107 176 G C -1.182 173.789 174.900 0.118 0.000 1.201 176 G CA 0.576 45.704 45.100 0.046 0.000 1.113 176 G HN 0.698 nan 8.290 nan 0.000 0.356 177 I N -0.468 120.134 120.570 0.052 0.000 4.222 177 I HA 0.558 4.728 4.170 0.000 0.000 0.237 177 I C 1.454 177.609 176.117 0.063 0.000 0.983 177 I CA -0.507 60.820 61.300 0.046 0.000 1.516 177 I CB 0.568 38.572 38.000 0.007 0.000 1.243 177 I HN 0.154 nan 8.210 nan 0.000 0.394 178 L N 1.551 122.815 121.223 0.067 0.000 2.353 178 L HA -0.022 4.318 4.340 0.000 0.000 0.220 178 L C 1.054 177.981 176.870 0.096 0.000 1.133 178 L CA 1.373 56.262 54.840 0.081 0.000 0.798 178 L CB -0.752 41.362 42.059 0.093 0.000 0.922 178 L HN 0.623 nan 8.230 nan 0.000 0.445 179 S N -1.415 114.344 115.700 0.098 0.000 3.696 179 S HA -0.141 4.329 4.470 0.000 0.000 0.302 179 S C 0.232 174.928 174.600 0.160 0.000 1.182 179 S CA 0.868 59.138 58.200 0.117 0.000 0.857 179 S CB -2.131 61.140 63.200 0.118 0.000 0.960 179 S HN 0.456 nan 8.310 nan 0.000 0.559 180 I N -2.064 118.606 120.570 0.167 0.000 4.107 180 I HA 0.430 4.600 4.170 0.000 0.000 0.211 180 I C 1.337 177.581 176.117 0.211 0.000 0.718 180 I CA 0.027 61.454 61.300 0.211 0.000 2.159 180 I CB -0.509 37.605 38.000 0.190 0.000 1.140 180 I HN 0.037 nan 8.210 nan 0.000 0.403 181 D N 0.507 121.026 120.400 0.199 0.000 2.182 181 D HA -0.271 4.369 4.640 0.000 0.000 0.201 181 D C 1.287 177.748 176.300 0.268 0.000 0.986 181 D CA 1.968 56.108 54.000 0.233 0.000 0.847 181 D CB -0.387 40.527 40.800 0.190 0.000 0.942 181 D HN 0.658 nan 8.370 nan 0.000 0.467 182 D N 1.057 121.592 120.400 0.225 0.000 2.149 182 D HA -0.120 4.520 4.640 0.000 0.000 0.198 182 D C 2.486 178.877 176.300 0.151 0.000 0.990 182 D CA 0.535 54.669 54.000 0.223 0.000 0.839 182 D CB -0.058 40.824 40.800 0.137 0.000 0.948 182 D HN 0.312 nan 8.370 nan 0.000 0.460 183 L N 1.122 122.415 121.223 0.116 0.000 1.994 183 L HA -0.109 4.231 4.340 0.000 0.000 0.208 183 L C 1.590 178.493 176.870 0.055 0.000 1.071 183 L CA 0.594 55.459 54.840 0.042 0.000 0.745 183 L CB -0.640 41.460 42.059 0.068 0.000 0.892 183 L HN 0.148 nan 8.230 nan 0.000 0.431 184 I N -1.934 118.737 120.570 0.169 0.000 2.206 184 I HA 0.128 4.298 4.170 0.000 0.000 0.292 184 I C 0.376 176.618 176.117 0.209 0.000 1.156 184 I CA 0.589 62.002 61.300 0.188 0.000 1.356 184 I CB -0.629 37.556 38.000 0.308 0.000 1.494 184 I HN 0.388 nan 8.210 nan 0.000 0.601 185 H N 2.827 121.860 119.070 -0.062 0.000 1.801 185 H HA 0.130 4.686 4.556 0.000 0.000 0.144 185 H C 1.134 176.341 175.328 -0.202 0.000 1.031 185 H CA 0.360 56.274 56.048 -0.223 0.000 0.932 185 H CB 0.594 30.275 29.762 -0.134 0.000 0.732 185 H HN 0.371 nan 8.280 nan 0.000 0.326 186 E N 1.310 121.479 120.200 -0.052 0.000 2.106 186 E HA -0.112 4.239 4.350 0.000 0.000 0.192 186 E C 1.797 178.275 176.600 -0.204 0.000 0.984 186 E CA 1.270 57.566 56.400 -0.174 0.000 0.806 186 E CB 0.401 29.975 29.700 -0.210 0.000 0.750 186 E HN 0.403 nan 8.360 nan 0.000 0.458 187 I N 1.357 121.764 120.570 -0.273 0.000 2.179 187 I HA -0.238 3.932 4.170 0.000 0.000 0.242 187 I C 2.487 178.434 176.117 -0.283 0.000 1.088 187 I CA 0.957 61.934 61.300 -0.538 0.000 1.357 187 I CB -0.954 36.604 38.000 -0.738 0.000 1.051 187 I HN 0.229 nan 8.210 nan 0.000 0.409 188 I N 1.505 122.080 120.570 0.009 0.000 2.226 188 I HA -0.295 3.875 4.170 0.000 0.000 0.245 188 I C 2.648 178.903 176.117 0.231 0.000 1.100 188 I CA 2.317 63.794 61.300 0.294 0.000 1.374 188 I CB -0.690 37.435 38.000 0.209 0.000 1.057 188 I HN 0.359 nan 8.210 nan 0.000 0.413 189 T N -1.167 113.436 114.554 0.081 0.000 2.643 189 T HA -0.036 4.314 4.350 0.000 0.000 0.264 189 T C 1.261 176.001 174.700 0.068 0.000 1.045 189 T CA 2.009 64.148 62.100 0.064 0.000 1.155 189 T CB -0.501 68.369 68.868 0.003 0.000 0.863 189 T HN 0.257 nan 8.240 nan 0.000 0.420 190 V N -0.996 118.916 119.914 -0.004 0.000 4.650 190 V HA 0.574 4.695 4.120 0.000 0.000 0.321 190 V C 1.078 177.052 176.094 -0.200 0.000 1.733 190 V CA -0.820 61.459 62.300 -0.035 0.000 0.836 190 V CB 0.169 31.962 31.823 -0.048 0.000 1.100 190 V HN 0.611 nan 8.190 nan 0.000 0.458 191 G N 1.173 109.808 108.800 -0.275 0.000 2.667 191 G HA2 0.491 4.451 3.960 0.000 0.000 0.250 191 G HA3 0.491 4.451 3.960 0.000 0.000 0.250 191 G C -2.726 171.970 174.900 -0.340 0.000 1.212 191 G CA -0.415 44.425 45.100 -0.434 0.000 0.874 191 G HN 0.426 nan 8.290 nan 0.000 0.561 192 P HA 0.194 nan 4.420 nan 0.000 0.277 192 P C -0.082 176.816 177.300 -0.670 0.000 1.271 192 P CA -0.336 62.495 63.100 -0.447 0.000 0.795 192 P CB 0.626 32.117 31.700 -0.348 0.000 1.101 193 H N -0.637 118.157 119.070 -0.459 0.000 2.499 193 H HA 0.187 4.743 4.556 0.000 0.000 0.352 193 H C 1.185 176.062 175.328 -0.751 0.000 1.237 193 H CA -0.138 55.528 56.048 -0.636 0.000 1.343 193 H CB 0.256 29.741 29.762 -0.461 0.000 1.578 193 H HN 0.328 nan 8.280 nan 0.000 0.577 194 F N 0.816 120.453 119.950 -0.522 0.000 2.046 194 F HA -0.215 4.312 4.527 0.000 0.000 0.297 194 F C 2.580 177.988 175.800 -0.654 0.000 1.123 194 F CA 1.592 59.199 58.000 -0.656 0.000 1.199 194 F CB -0.264 38.364 39.000 -0.620 0.000 0.972 194 F HN 0.518 nan 8.300 nan 0.000 0.474 195 K N 0.274 120.463 120.400 -0.350 0.000 2.155 195 K HA -0.188 4.132 4.320 0.000 0.000 0.203 195 K C 2.005 178.414 176.600 -0.319 0.000 1.052 195 K CA 1.406 57.505 56.287 -0.314 0.000 0.948 195 K CB -0.677 31.699 32.500 -0.206 0.000 0.728 195 K HN 0.346 nan 8.250 nan 0.000 0.448 196 Q N 1.063 120.694 119.800 -0.281 0.000 2.050 196 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 196 Q C 0.019 175.827 176.000 -0.321 0.000 0.980 196 Q CA 1.401 57.064 55.803 -0.234 0.000 0.840 196 Q CB 0.059 28.708 28.738 -0.148 0.000 0.898 196 Q HN 0.462 nan 8.270 nan 0.000 0.424 197 A N 0.156 122.721 122.820 -0.425 0.000 2.350 197 A HA 0.468 4.788 4.320 0.000 0.000 0.324 197 A C -0.773 176.413 177.584 -0.664 0.000 1.118 197 A CA -0.359 51.377 52.037 -0.503 0.000 0.783 197 A CB 0.725 19.442 19.000 -0.471 0.000 1.236 197 A HN 0.608 nan 8.150 nan 0.000 0.457 198 N N 1.313 119.610 118.700 -0.670 0.000 2.641 198 N HA -0.157 4.583 4.740 0.000 0.000 0.267 198 N C -0.372 174.216 175.510 -1.536 0.000 1.087 198 N CA 0.465 52.936 53.050 -0.964 0.000 0.731 198 N CB -0.704 37.141 38.487 -1.071 0.000 0.886 198 N HN 0.686 nan 8.380 nan 0.000 0.547 199 N N 1.686 119.962 118.700 -0.707 0.000 2.484 199 N HA 0.025 4.765 4.740 0.000 0.000 0.295 199 N C -1.405 173.974 175.510 -0.219 0.000 1.240 199 N CA 0.601 53.386 53.050 -0.442 0.000 1.085 199 N CB -0.392 37.982 38.487 -0.190 0.000 1.465 199 N HN 0.341 nan 8.380 nan 0.000 0.496 200 F N 1.758 121.623 119.950 -0.141 0.000 2.539 200 F HA 0.448 4.975 4.527 0.000 0.000 0.318 200 F C -0.323 175.460 175.800 -0.029 0.000 1.135 200 F CA -1.558 56.412 58.000 -0.050 0.000 0.915 200 F CB 0.279 39.298 39.000 0.033 0.000 1.176 200 F HN -0.131 nan 8.300 nan 0.000 0.440 201 L N -0.661 120.655 121.223 0.154 0.000 2.397 201 L HA 0.633 4.973 4.340 0.000 0.000 0.266 201 L C 0.006 176.939 176.870 0.104 0.000 1.040 201 L CA -1.571 53.306 54.840 0.061 0.000 0.800 201 L CB 0.322 42.427 42.059 0.077 0.000 1.324 201 L HN 0.566 nan 8.230 nan 0.000 0.469 202 W N 0.132 121.440 121.300 0.013 0.000 2.042 202 W HA 0.276 4.936 4.660 0.000 0.000 0.358 202 W C -1.990 174.475 176.519 -0.090 0.000 1.325 202 W CA -0.243 57.028 57.345 -0.123 0.000 1.311 202 W CB -0.601 28.840 29.460 -0.032 0.000 1.210 202 W HN 0.391 nan 8.180 nan 0.000 0.620 203 P HA 0.381 nan 4.420 nan 0.000 0.292 203 P C -1.161 176.103 177.300 -0.059 0.000 1.304 203 P CA -0.707 62.474 63.100 0.134 0.000 0.848 203 P CB 1.099 32.842 31.700 0.072 0.000 1.260 204 F N 0.349 120.260 119.950 -0.064 0.000 2.429 204 F HA 0.258 4.785 4.527 0.000 0.000 0.348 204 F C 1.497 177.277 175.800 -0.033 0.000 1.109 204 F CA 0.549 58.503 58.000 -0.077 0.000 1.232 204 F CB 0.574 39.620 39.000 0.077 0.000 1.157 204 F HN -0.079 nan 8.300 nan 0.000 0.564 205 K N 5.121 125.598 120.400 0.128 0.000 2.404 205 K HA 0.310 4.630 4.320 0.000 0.000 0.257 205 K C -1.363 175.298 176.600 0.102 0.000 1.026 205 K CA -0.696 55.642 56.287 0.084 0.000 0.951 205 K CB 0.754 33.266 32.500 0.020 0.000 1.203 205 K HN 0.586 nan 8.250 nan 0.000 0.446 206 L N 2.237 123.526 121.223 0.109 0.000 2.399 206 L HA 0.260 4.600 4.340 0.000 0.000 0.266 206 L C 1.059 177.951 176.870 0.038 0.000 1.114 206 L CA 0.693 55.581 54.840 0.079 0.000 0.804 206 L CB 1.423 43.521 42.059 0.064 0.000 1.146 206 L HN 0.559 nan 8.230 nan 0.000 0.451 207 S N 1.962 117.681 115.700 0.031 0.000 2.414 207 S HA -0.044 4.426 4.470 0.000 0.000 0.227 207 S C 0.848 175.455 174.600 0.012 0.000 1.022 207 S CA 0.994 59.208 58.200 0.023 0.000 0.958 207 S CB -0.374 62.845 63.200 0.031 0.000 0.797 207 S HN 0.820 nan 8.310 nan 0.000 0.493 208 N N 0.123 118.821 118.700 -0.002 0.000 2.869 208 N HA -0.096 4.644 4.740 0.000 0.000 0.249 208 N C -2.973 172.567 175.510 0.049 0.000 1.104 208 N CA 0.658 53.690 53.050 -0.030 0.000 0.760 208 N CB -1.122 37.305 38.487 -0.101 0.000 1.108 208 N HN 0.307 nan 8.380 nan 0.000 0.555 209 P HA 0.688 nan 4.420 nan 0.000 0.286 209 P C -0.558 176.828 177.300 0.144 0.000 1.292 209 P CA -0.239 62.937 63.100 0.127 0.000 0.842 209 P CB 1.828 33.582 31.700 0.090 0.000 1.207 210 S N -2.155 113.640 115.700 0.159 0.000 2.672 210 S HA 0.360 4.830 4.470 0.000 0.000 0.263 210 S C 0.977 175.638 174.600 0.101 0.000 1.075 210 S CA -0.035 58.244 58.200 0.132 0.000 0.851 210 S CB 0.055 63.366 63.200 0.185 0.000 1.128 210 S HN 0.561 nan 8.310 nan 0.000 0.480 211 G N -0.050 108.788 108.800 0.062 0.000 2.422 211 G HA2 0.403 4.363 3.960 0.000 0.000 0.218 211 G HA3 0.403 4.363 3.960 0.000 0.000 0.218 211 G C 0.610 175.514 174.900 0.007 0.000 1.146 211 G CA 0.987 46.103 45.100 0.027 0.000 0.769 211 G HN 1.279 nan 8.290 nan 0.000 0.547 212 G N -2.078 106.736 108.800 0.024 0.000 2.356 212 G HA2 0.431 4.391 3.960 0.000 0.000 0.294 212 G HA3 0.431 4.391 3.960 0.000 0.000 0.294 212 G C -1.869 173.073 174.900 0.069 0.000 1.423 212 G CA -0.543 44.507 45.100 -0.083 0.000 0.806 212 G HN 0.644 nan 8.290 nan 0.000 0.527 213 W N 0.890 122.227 121.300 0.062 0.000 2.296 213 W HA 0.685 5.345 4.660 -0.000 0.000 0.316 213 W C 0.760 177.341 176.519 0.104 0.000 1.022 213 W CA -0.766 56.627 57.345 0.080 0.000 1.324 213 W CB 0.867 30.376 29.460 0.082 0.000 1.227 213 W HN 1.893 nan 8.180 nan 0.000 0.409 214 G N 1.275 110.189 108.800 0.190 0.000 2.634 214 G HA2 -0.320 3.640 3.960 0.000 0.000 0.309 214 G HA3 -0.320 3.640 3.960 0.000 0.000 0.309 214 G C -0.315 174.601 174.900 0.027 0.000 1.265 214 G CA 0.515 45.708 45.100 0.156 0.000 0.998 214 G HN 1.280 nan 8.290 nan 0.000 0.551 215 V N 3.045 123.005 119.914 0.077 0.000 2.716 215 V HA 0.666 4.786 4.120 0.000 0.000 0.304 215 V C -1.827 174.263 176.094 -0.006 0.000 1.053 215 V CA -1.503 60.819 62.300 0.037 0.000 0.984 215 V CB 1.635 33.534 31.823 0.125 0.000 1.021 215 V HN 0.641 nan 8.190 nan 0.000 0.467 216 P HA 0.336 nan 4.420 nan 0.000 0.271 216 P C -0.862 176.456 177.300 0.031 0.000 1.216 216 P CA 0.109 63.091 63.100 -0.196 0.000 0.776 216 P CB 0.306 31.863 31.700 -0.239 0.000 0.881 217 R N 0.729 121.282 120.500 0.089 0.000 0.920 217 R HA -0.094 4.246 4.340 0.000 0.000 0.433 217 R C -0.826 175.359 176.300 -0.191 0.000 1.361 217 R CA -0.146 55.904 56.100 -0.084 0.000 1.010 217 R CB -0.451 29.651 30.300 -0.331 0.000 3.119 217 R HN 0.599 nan 8.270 nan 0.000 0.520 218 K N 3.155 123.484 120.400 -0.118 0.000 2.355 218 K HA 0.402 4.722 4.320 0.000 0.000 0.270 218 K C -0.490 175.910 176.600 -0.333 0.000 1.003 218 K CA 0.005 56.318 56.287 0.043 0.000 0.957 218 K CB 0.490 33.115 32.500 0.209 0.000 0.939 218 K HN 0.230 nan 8.250 nan 0.000 0.482 219 F N 0.401 120.400 119.950 0.082 0.000 3.141 219 F HA 0.314 4.841 4.527 -0.000 0.000 0.346 219 F C 1.427 176.876 175.800 -0.585 0.000 1.368 219 F CA -1.069 56.827 58.000 -0.173 0.000 1.063 219 F CB 0.624 39.519 39.000 -0.174 0.000 1.593 219 F HN 0.399 nan 8.300 nan 0.000 0.482 220 K N -0.465 119.776 120.400 -0.265 0.000 2.002 220 K HA -0.031 4.289 4.320 0.000 0.000 0.209 220 K C -0.076 176.024 176.600 -0.832 0.000 1.048 220 K CA 2.055 58.043 56.287 -0.499 0.000 0.930 220 K CB -0.183 32.096 32.500 -0.368 0.000 0.714 220 K HN 0.636 nan 8.250 nan 0.000 0.438 221 H N -3.829 114.901 119.070 -0.567 0.000 2.873 221 H HA -0.082 4.474 4.556 0.000 0.000 0.252 221 H C 0.827 176.107 175.328 -0.080 0.000 1.488 221 H CA -0.213 55.666 56.048 -0.283 0.000 1.151 221 H CB -0.267 29.395 29.762 -0.167 0.000 1.808 221 H HN -0.007 nan 8.280 nan 0.000 0.620 222 F N 1.136 121.265 119.950 0.298 0.000 2.102 222 F HA 0.157 4.684 4.527 0.000 0.000 0.298 222 F C 1.361 177.205 175.800 0.073 0.000 1.105 222 F CA 0.811 58.910 58.000 0.165 0.000 1.239 222 F CB -0.147 38.900 39.000 0.077 0.000 0.991 222 F HN 0.277 nan 8.300 nan 0.000 0.474 223 I N 2.767 122.625 120.570 -1.186 0.000 2.206 223 I HA 0.288 4.458 4.170 0.000 0.000 0.292 223 I C -0.876 174.885 176.117 -0.593 0.000 1.156 223 I CA 0.257 61.203 61.300 -0.591 0.000 1.356 223 I CB -1.279 36.456 38.000 -0.441 0.000 1.494 223 I HN 0.485 nan 8.210 nan 0.000 0.601 224 Q N 2.831 122.382 119.800 -0.416 0.000 3.059 224 Q HA 0.138 4.478 4.340 0.000 0.000 0.297 224 Q C -0.454 175.410 176.000 -0.226 0.000 0.904 224 Q CA -0.569 55.006 55.803 -0.380 0.000 0.825 224 Q CB 0.488 28.891 28.738 -0.558 0.000 1.739 224 Q HN 0.608 nan 8.270 nan 0.000 0.526 225 G N -0.106 108.564 108.800 -0.216 0.000 2.346 225 G HA2 0.474 4.434 3.960 0.000 0.000 0.275 225 G HA3 0.474 4.434 3.960 0.000 0.000 0.275 225 G C 0.113 175.056 174.900 0.072 0.000 1.190 225 G CA 0.825 45.886 45.100 -0.066 0.000 1.015 225 G HN 0.684 nan 8.290 nan 0.000 0.441 226 G N 0.826 109.733 108.800 0.178 0.000 2.503 226 G HA2 0.356 4.316 3.960 0.000 0.000 0.305 226 G HA3 0.356 4.316 3.960 0.000 0.000 0.305 226 G C 0.354 175.488 174.900 0.390 0.000 1.575 226 G CA -0.140 45.148 45.100 0.313 0.000 0.890 226 G HN 0.422 nan 8.290 nan 0.000 0.612 227 S N 0.809 116.789 115.700 0.466 0.000 2.489 227 S HA 0.163 4.633 4.470 0.000 0.000 0.228 227 S C 1.040 175.894 174.600 0.424 0.000 0.995 227 S CA 0.027 58.475 58.200 0.414 0.000 0.934 227 S CB -0.260 63.151 63.200 0.351 0.000 0.771 227 S HN 0.453 nan 8.310 nan 0.000 0.522 228 F N 2.120 122.221 119.950 0.251 0.000 2.657 228 F HA 0.287 4.814 4.527 0.000 0.000 0.354 228 F C 1.748 177.716 175.800 0.280 0.000 1.148 228 F CA 1.436 59.584 58.000 0.246 0.000 1.368 228 F CB -0.626 38.545 39.000 0.284 0.000 1.036 228 F HN 0.376 nan 8.300 nan 0.000 0.619 229 G N 2.616 111.601 108.800 0.309 0.000 2.562 229 G HA2 -0.241 3.719 3.960 0.000 0.000 0.250 229 G HA3 -0.241 3.719 3.960 0.000 0.000 0.250 229 G C -0.406 174.573 174.900 0.131 0.000 1.269 229 G CA -0.266 44.938 45.100 0.175 0.000 0.919 229 G HN 0.749 nan 8.290 nan 0.000 0.574 230 N N 0.941 119.629 118.700 -0.020 0.000 2.491 230 N HA 0.794 5.534 4.740 0.000 0.000 0.279 230 N C 0.376 175.816 175.510 -0.116 0.000 1.236 230 N CA -0.147 52.907 53.050 0.005 0.000 0.982 230 N CB 1.183 39.645 38.487 -0.042 0.000 1.194 230 N HN 0.852 nan 8.380 nan 0.000 0.582 231 R N -0.100 120.400 120.500 0.001 0.000 8.288 231 R HA -0.051 4.289 4.340 0.000 0.000 0.247 231 R C 0.049 176.490 176.300 0.234 0.000 0.823 231 R CA -0.238 55.880 56.100 0.030 0.000 2.026 231 R CB -0.129 29.992 30.300 -0.298 0.000 1.129 231 R HN 0.672 nan 8.270 nan 0.000 0.989 232 E N 1.445 121.779 120.200 0.223 0.000 2.031 232 E HA -0.148 4.202 4.350 0.000 0.000 0.193 232 E C 0.056 176.780 176.600 0.207 0.000 0.994 232 E CA 1.044 57.570 56.400 0.209 0.000 0.800 232 E CB 0.208 29.985 29.700 0.127 0.000 0.752 232 E HN 0.288 nan 8.360 nan 0.000 0.447 233 E N -0.492 119.856 120.200 0.247 0.000 2.597 233 E HA 0.146 4.496 4.350 0.000 0.000 0.235 233 E C -0.617 176.018 176.600 0.057 0.000 1.155 233 E CA -0.034 56.437 56.400 0.118 0.000 1.199 233 E CB 0.281 29.995 29.700 0.022 0.000 1.409 233 E HN 0.189 nan 8.360 nan 0.000 0.453 234 F N -0.688 119.294 119.950 0.053 0.000 2.839 234 F HA 0.139 4.666 4.527 0.000 0.000 0.355 234 F C 1.434 177.274 175.800 0.066 0.000 0.904 234 F CA -0.141 57.902 58.000 0.071 0.000 1.098 234 F CB 0.642 39.697 39.000 0.093 0.000 0.982 234 F HN 0.137 nan 8.300 nan 0.000 0.600 235 I N -0.194 120.507 120.570 0.218 0.000 3.883 235 I HA 0.075 4.245 4.170 0.000 0.000 0.326 235 I C 1.540 177.662 176.117 0.009 0.000 1.283 235 I CA 0.604 61.971 61.300 0.112 0.000 1.161 235 I CB -1.262 36.805 38.000 0.111 0.000 1.012 235 I HN 0.178 nan 8.210 nan 0.000 0.421 236 N N 1.954 120.665 118.700 0.017 0.000 2.135 236 N HA -0.191 4.549 4.740 0.000 0.000 0.186 236 N C 1.995 177.472 175.510 -0.055 0.000 1.027 236 N CA 1.285 54.314 53.050 -0.034 0.000 0.849 236 N CB 0.157 38.628 38.487 -0.026 0.000 1.002 236 N HN 0.379 nan 8.380 nan 0.000 0.425 237 K N 0.660 121.029 120.400 -0.053 0.000 2.057 237 K HA -0.104 4.216 4.320 0.000 0.000 0.206 237 K C 2.119 178.708 176.600 -0.018 0.000 1.050 237 K CA 1.021 57.278 56.287 -0.049 0.000 0.935 237 K CB -0.558 31.898 32.500 -0.073 0.000 0.715 237 K HN 0.207 nan 8.250 nan 0.000 0.439 238 L N 1.262 122.491 121.223 0.010 0.000 2.046 238 L HA -0.128 4.212 4.340 0.000 0.000 0.208 238 L C 2.419 179.265 176.870 -0.039 0.000 1.077 238 L CA 0.982 55.839 54.840 0.028 0.000 0.747 238 L CB -0.209 41.891 42.059 0.067 0.000 0.896 238 L HN 0.216 nan 8.230 nan 0.000 0.432 239 V N 0.315 120.163 119.914 -0.110 0.000 2.407 239 V HA -0.236 3.884 4.120 0.000 0.000 0.248 239 V C 1.599 177.606 176.094 -0.145 0.000 1.055 239 V CA 1.301 63.465 62.300 -0.226 0.000 1.049 239 V CB -0.303 31.288 31.823 -0.386 0.000 0.662 239 V HN 0.406 nan 8.190 nan 0.000 0.455 240 K N 0.184 120.529 120.400 -0.091 0.000 2.180 240 K HA 0.114 4.434 4.320 0.000 0.000 0.251 240 K C 0.959 177.543 176.600 -0.027 0.000 1.014 240 K CA 0.770 57.024 56.287 -0.055 0.000 0.913 240 K CB 0.710 33.184 32.500 -0.044 0.000 1.008 240 K HN 0.661 nan 8.250 nan 0.000 0.490 241 S N 2.259 117.953 115.700 -0.010 0.000 3.445 241 S HA -0.295 4.175 4.470 0.000 0.000 0.319 241 S C 0.349 174.960 174.600 0.019 0.000 1.209 241 S CA 1.193 59.400 58.200 0.011 0.000 0.934 241 S CB -2.453 60.760 63.200 0.022 0.000 0.999 241 S HN 0.889 nan 8.310 nan 0.000 0.582 242 M N 0.000 119.600 119.600 0.000 0.000 2.572 242 M HA 0.000 4.480 4.480 0.000 0.000 0.227 242 M CA 0.000 55.300 55.300 0.001 0.000 0.988 242 M CB 0.000 32.612 32.600 0.020 0.000 1.302 242 M HN 0.000 nan 8.290 nan 0.000 0.411