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 2zu6_1_F DATA FIRST_RESID 87 DATA SEQUENCE AISILQQIEL DLKATQALVL APTRELAQQI QKVVMALGDX XXXXCHACIG DATA SEQUENCE GTNVRAEVQK LQMEAPHIIV GTPGRVFDML NRRYLSPKYI KMFVLDEADE DATA SEQUENCE MLSRGFKDQI YDIFQKLNSN TQVXLLSATM PSDVLEVTKK FMRDPXXXXX DATA SEQUENCE XXXXXXXXGI RQFYINVXXE EWKLDTLCDL YETXTIXQAV IFINTRRKVD DATA SEQUENCE WLTEKMHARD FTVSAMHXXX XQKERDVIMR EFRXGSSRVL ITTDLLARGI DATA SEQUENCE DVQQVSLVIN YDLPTNRENY IHRIXXXXXX XXXGVAINMV TEEDKXXXRD DATA SEQUENCE IETFYNTXIE EM 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 87 A HA 0.000 nan 4.320 nan 0.000 0.244 87 A C 0.000 177.600 177.584 0.026 0.000 1.274 87 A CA 0.000 52.051 52.037 0.023 0.000 0.836 87 A CB 0.000 19.010 19.000 0.017 0.000 0.831 88 I N 0.561 121.145 120.570 0.024 0.000 2.286 88 I HA -0.020 4.150 4.170 -0.000 0.000 0.245 88 I C 2.122 178.256 176.117 0.028 0.000 1.104 88 I CA 2.238 63.553 61.300 0.024 0.000 1.397 88 I CB -1.325 36.688 38.000 0.021 0.000 1.072 88 I HN 0.382 nan 8.210 nan 0.000 0.417 89 S N 0.150 115.868 115.700 0.030 0.000 2.524 89 S HA 0.255 4.725 4.470 -0.000 0.000 0.215 89 S C 1.911 176.535 174.600 0.041 0.000 0.986 89 S CA -0.251 57.970 58.200 0.034 0.000 0.911 89 S CB 0.017 63.237 63.200 0.033 0.000 0.805 89 S HN 0.275 nan 8.310 nan 0.000 0.501 90 I N 0.996 121.592 120.570 0.043 0.000 2.202 90 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 90 I C 2.026 178.175 176.117 0.053 0.000 1.091 90 I CA 1.186 62.517 61.300 0.053 0.000 1.368 90 I CB -0.242 37.791 38.000 0.055 0.000 1.058 90 I HN 0.274 nan 8.210 nan 0.000 0.410 91 L N -0.128 121.125 121.223 0.049 0.000 2.156 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 91 L C 2.639 179.533 176.870 0.039 0.000 1.095 91 L CA 0.976 55.846 54.840 0.050 0.000 0.770 91 L CB -0.423 41.668 42.059 0.053 0.000 0.914 91 L HN 0.255 nan 8.230 nan 0.000 0.439 92 Q N 0.083 119.905 119.800 0.036 0.000 2.079 92 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 92 Q C 1.776 177.795 176.000 0.032 0.000 0.974 92 Q CA 1.498 57.319 55.803 0.030 0.000 0.840 92 Q CB 0.002 28.757 28.738 0.028 0.000 0.898 92 Q HN 0.545 nan 8.270 nan 0.000 0.430 93 Q N -0.260 119.563 119.800 0.039 0.000 2.282 93 Q HA 0.207 4.547 4.340 -0.000 0.000 0.205 93 Q C 0.607 176.639 176.000 0.053 0.000 0.915 93 Q CA -0.250 55.581 55.803 0.046 0.000 0.949 93 Q CB 0.582 29.350 28.738 0.050 0.000 1.035 93 Q HN 0.324 nan 8.270 nan 0.000 0.484 94 I N -0.228 120.366 120.570 0.040 0.000 3.842 94 I HA 0.210 4.380 4.170 -0.000 0.000 0.273 94 I C -0.299 175.814 176.117 -0.007 0.000 1.348 94 I CA -0.605 60.711 61.300 0.026 0.000 0.948 94 I CB 1.728 39.739 38.000 0.018 0.000 1.534 94 I HN -0.071 nan 8.210 nan 0.000 0.656 95 E N 2.733 122.892 120.200 -0.067 0.000 2.502 95 E HA 0.220 4.570 4.350 -0.000 0.000 0.261 95 E C -1.054 175.449 176.600 -0.162 0.000 0.974 95 E CA -0.336 55.998 56.400 -0.110 0.000 0.795 95 E CB 1.531 31.139 29.700 -0.155 0.000 1.385 95 E HN 0.455 nan 8.360 nan 0.000 0.400 96 L N 3.404 124.553 121.223 -0.124 0.000 2.803 96 L HA 0.017 4.357 4.340 -0.000 0.000 0.241 96 L C 0.862 177.642 176.870 -0.150 0.000 1.404 96 L CA 0.604 55.348 54.840 -0.161 0.000 1.211 96 L CB -0.113 41.892 42.059 -0.090 0.000 1.585 96 L HN 0.349 nan 8.230 nan 0.000 0.430 97 D N -1.156 119.142 120.400 -0.170 0.000 2.266 97 D HA 0.110 4.749 4.640 -0.000 0.000 0.304 97 D C -0.045 176.163 176.300 -0.153 0.000 1.080 97 D CA 0.104 54.024 54.000 -0.134 0.000 0.850 97 D CB 0.533 41.272 40.800 -0.102 0.000 1.515 97 D HN 0.049 nan 8.370 nan 0.000 0.531 98 L N 1.562 122.652 121.223 -0.222 0.000 2.307 98 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 98 L C 0.285 177.035 176.870 -0.200 0.000 1.023 98 L CA -0.440 54.264 54.840 -0.227 0.000 0.810 98 L CB 1.912 43.748 42.059 -0.372 0.000 1.231 98 L HN -0.259 nan 8.230 nan 0.000 0.423 99 K N 3.275 123.598 120.400 -0.127 0.000 2.535 99 K HA 0.695 5.015 4.320 -0.000 0.000 0.242 99 K C -0.623 175.940 176.600 -0.062 0.000 1.210 99 K CA -0.168 56.063 56.287 -0.093 0.000 1.178 99 K CB 0.476 32.940 32.500 -0.061 0.000 1.778 99 K HN 0.711 nan 8.250 nan 0.000 0.372 100 A N 0.496 123.274 122.820 -0.070 0.000 2.577 100 A HA 0.298 4.618 4.320 -0.000 0.000 0.297 100 A C -0.419 177.164 177.584 -0.003 0.000 1.060 100 A CA -0.803 51.224 52.037 -0.017 0.000 0.697 100 A CB 0.943 19.954 19.000 0.018 0.000 1.281 100 A HN 0.252 nan 8.150 nan 0.000 0.402 101 T N 2.398 116.973 114.554 0.034 0.000 2.778 101 T HA 0.104 4.454 4.350 -0.000 0.000 0.282 101 T C 0.999 175.752 174.700 0.088 0.000 0.983 101 T CA 0.904 63.039 62.100 0.059 0.000 1.193 101 T CB 0.225 69.137 68.868 0.073 0.000 0.938 101 T HN 0.639 nan 8.240 nan 0.000 0.523 102 Q N 1.042 120.891 119.800 0.082 0.000 2.353 102 Q HA 0.343 4.683 4.340 -0.000 0.000 0.240 102 Q C 0.653 176.734 176.000 0.136 0.000 0.868 102 Q CA -0.037 55.846 55.803 0.133 0.000 0.944 102 Q CB 0.797 29.569 28.738 0.055 0.000 1.104 102 Q HN 0.751 nan 8.270 nan 0.000 0.531 103 A N 1.100 123.990 122.820 0.118 0.000 2.355 103 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 103 A C -1.597 176.074 177.584 0.145 0.000 1.094 103 A CA -0.491 51.624 52.037 0.130 0.000 0.764 103 A CB 1.260 20.325 19.000 0.109 0.000 1.230 103 A HN 0.133 nan 8.150 nan 0.000 0.448 104 L N 3.040 124.376 121.223 0.188 0.000 2.349 104 L HA 0.707 5.047 4.340 -0.000 0.000 0.278 104 L C -1.142 175.814 176.870 0.144 0.000 0.996 104 L CA -0.388 54.582 54.840 0.216 0.000 0.825 104 L CB 1.701 43.977 42.059 0.363 0.000 1.243 104 L HN 0.425 nan 8.230 nan 0.000 0.412 105 V N 6.193 126.152 119.914 0.076 0.000 2.487 105 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 105 V C -0.270 175.808 176.094 -0.028 0.000 1.028 105 V CA -0.629 61.669 62.300 -0.003 0.000 0.860 105 V CB 1.915 33.742 31.823 0.008 0.000 0.991 105 V HN 0.555 nan 8.190 nan 0.000 0.427 106 L N 4.318 125.483 121.223 -0.097 0.000 2.307 106 L HA 0.895 5.234 4.340 -0.000 0.000 0.284 106 L C 0.206 177.016 176.870 -0.100 0.000 1.023 106 L CA -0.395 54.380 54.840 -0.107 0.000 0.810 106 L CB 1.734 43.706 42.059 -0.145 0.000 1.231 106 L HN 0.745 nan 8.230 nan 0.000 0.423 107 A N 4.134 126.896 122.820 -0.097 0.000 2.384 107 A HA 0.787 5.107 4.320 -0.000 0.000 0.312 107 A C -2.277 175.278 177.584 -0.049 0.000 1.113 107 A CA -1.460 50.543 52.037 -0.056 0.000 0.779 107 A CB 1.612 20.594 19.000 -0.030 0.000 1.307 107 A HN 0.516 nan 8.150 nan 0.000 0.436 108 P HA 0.026 nan 4.420 nan 0.000 0.217 108 P C 0.363 177.790 177.300 0.211 0.000 1.151 108 P CA 1.699 64.885 63.100 0.142 0.000 0.828 108 P CB 0.084 31.853 31.700 0.114 0.000 0.788 109 T N -4.615 110.005 114.554 0.111 0.000 2.900 109 T HA 0.397 4.746 4.350 -0.000 0.000 0.303 109 T C 0.652 175.387 174.700 0.058 0.000 1.142 109 T CA -0.939 61.227 62.100 0.111 0.000 1.007 109 T CB 2.234 71.152 68.868 0.083 0.000 1.156 109 T HN -0.170 nan 8.240 nan 0.000 0.490 110 R N 0.591 121.126 120.500 0.058 0.000 2.153 110 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 110 R C 1.855 178.161 176.300 0.011 0.000 1.158 110 R CA 2.276 58.392 56.100 0.028 0.000 0.975 110 R CB -0.342 29.977 30.300 0.031 0.000 0.871 110 R HN 0.789 nan 8.270 nan 0.000 0.450 111 E N 0.291 120.500 120.200 0.016 0.000 2.013 111 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 111 E C 1.629 178.229 176.600 0.001 0.000 1.018 111 E CA 1.586 57.989 56.400 0.006 0.000 0.834 111 E CB -0.331 29.374 29.700 0.008 0.000 0.770 111 E HN 0.275 nan 8.360 nan 0.000 0.459 112 L N -0.105 121.122 121.223 0.008 0.000 2.549 112 L HA 0.016 4.356 4.340 -0.000 0.000 0.229 112 L C 1.692 178.559 176.870 -0.005 0.000 1.158 112 L CA 1.311 56.153 54.840 0.003 0.000 0.842 112 L CB -0.444 41.621 42.059 0.011 0.000 0.952 112 L HN 0.234 nan 8.230 nan 0.000 0.452 113 A N -1.712 121.103 122.820 -0.009 0.000 1.975 113 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 113 A C 2.191 179.756 177.584 -0.032 0.000 1.170 113 A CA 0.910 52.935 52.037 -0.021 0.000 0.656 113 A CB -0.167 18.819 19.000 -0.023 0.000 0.821 113 A HN 0.469 nan 8.150 nan 0.000 0.449 114 Q N -0.541 119.240 119.800 -0.033 0.000 2.096 114 Q HA -0.102 4.238 4.340 -0.000 0.000 0.197 114 Q C 2.197 178.180 176.000 -0.028 0.000 0.964 114 Q CA 1.390 57.169 55.803 -0.040 0.000 0.838 114 Q CB -0.118 28.596 28.738 -0.040 0.000 0.906 114 Q HN 0.742 nan 8.270 nan 0.000 0.444 115 Q N 0.082 119.870 119.800 -0.019 0.000 2.181 115 Q HA -0.187 4.153 4.340 -0.000 0.000 0.205 115 Q C 1.889 177.882 176.000 -0.011 0.000 0.980 115 Q CA 1.171 56.966 55.803 -0.013 0.000 0.862 115 Q CB -0.092 28.640 28.738 -0.009 0.000 0.905 115 Q HN 0.427 nan 8.270 nan 0.000 0.429 116 I N 0.558 121.121 120.570 -0.011 0.000 2.163 116 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 116 I C 2.583 178.694 176.117 -0.010 0.000 1.081 116 I CA 1.492 62.788 61.300 -0.008 0.000 1.353 116 I CB -0.199 37.797 38.000 -0.008 0.000 1.054 116 I HN 0.273 nan 8.210 nan 0.000 0.407 117 Q N 1.304 121.092 119.800 -0.020 0.000 2.291 117 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 117 Q C 1.778 177.762 176.000 -0.025 0.000 0.970 117 Q CA 1.475 57.264 55.803 -0.025 0.000 0.876 117 Q CB -0.274 28.435 28.738 -0.048 0.000 0.935 117 Q HN 0.313 nan 8.270 nan 0.000 0.455 118 K N 0.282 120.668 120.400 -0.024 0.000 1.973 118 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 118 K C 2.031 178.624 176.600 -0.012 0.000 1.047 118 K CA 1.742 58.018 56.287 -0.019 0.000 0.937 118 K CB -0.434 32.056 32.500 -0.017 0.000 0.721 118 K HN 0.098 nan 8.250 nan 0.000 0.440 119 V N 1.053 120.963 119.914 -0.006 0.000 2.363 119 V HA -0.274 3.846 4.120 -0.000 0.000 0.254 119 V C 2.221 178.317 176.094 0.003 0.000 1.074 119 V CA 1.712 64.012 62.300 0.000 0.000 1.069 119 V CB -0.653 31.172 31.823 0.003 0.000 0.659 119 V HN 0.146 nan 8.190 nan 0.000 0.455 120 V N -1.196 118.719 119.914 0.003 0.000 2.283 120 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 120 V C 2.305 178.401 176.094 0.003 0.000 1.039 120 V CA 2.453 64.759 62.300 0.010 0.000 1.016 120 V CB -0.303 31.530 31.823 0.018 0.000 0.650 120 V HN 0.475 nan 8.190 nan 0.000 0.449 121 M N 0.205 119.797 119.600 -0.014 0.000 2.213 121 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 121 M C 1.751 178.041 176.300 -0.015 0.000 1.062 121 M CA 1.761 57.043 55.300 -0.029 0.000 1.105 121 M CB -0.426 32.144 32.600 -0.050 0.000 1.385 121 M HN 0.277 nan 8.290 nan 0.000 0.417 122 A N -0.304 122.510 122.820 -0.009 0.000 2.250 122 A HA 0.173 4.493 4.320 -0.000 0.000 0.208 122 A C 0.355 177.941 177.584 0.003 0.000 1.254 122 A CA 0.387 52.422 52.037 -0.003 0.000 0.858 122 A CB -1.058 17.940 19.000 -0.003 0.000 0.820 122 A HN 0.448 nan 8.150 nan 0.000 0.484 123 L N -0.240 120.986 121.223 0.006 0.000 2.581 123 L HA 0.580 4.920 4.340 -0.000 0.000 0.241 123 L C 0.736 177.615 176.870 0.015 0.000 1.265 123 L CA 0.054 54.902 54.840 0.012 0.000 0.954 123 L CB -0.060 42.009 42.059 0.018 0.000 1.269 123 L HN 0.453 nan 8.230 nan 0.000 0.475 124 G N 0.462 109.269 108.800 0.010 0.000 2.250 124 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.196 124 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.196 124 G C -1.626 173.275 174.900 0.002 0.000 1.308 124 G CA -0.641 44.467 45.100 0.012 0.000 1.207 124 G HN 0.257 nan 8.290 nan 0.000 0.505 132 H N 1.238 120.309 119.070 0.002 0.000 3.184 132 H HA 0.547 5.103 4.556 -0.000 0.000 0.317 132 H C -0.721 174.615 175.328 0.013 0.000 1.065 132 H CA 0.668 56.717 56.048 0.001 0.000 1.462 132 H CB 1.159 30.930 29.762 0.015 0.000 2.037 132 H HN 1.236 nan 8.280 nan 0.000 0.431 133 A N 3.191 125.755 122.820 -0.427 0.000 2.340 133 A HA 0.433 4.753 4.320 -0.000 0.000 0.268 133 A C 0.135 177.418 177.584 -0.501 0.000 1.100 133 A CA -0.442 51.396 52.037 -0.332 0.000 0.803 133 A CB 0.238 19.128 19.000 -0.183 0.000 1.043 133 A HN 0.723 nan 8.150 nan 0.000 0.488 134 C N 3.834 123.010 119.300 -0.206 0.000 2.135 134 C HA 0.406 4.866 4.460 -0.000 0.000 0.345 134 C C 0.713 175.677 174.990 -0.045 0.000 1.067 134 C CA -0.591 58.378 59.018 -0.083 0.000 1.517 134 C CB -2.538 25.228 27.740 0.043 0.000 1.923 134 C HN 0.640 nan 8.230 nan 0.000 0.466 135 I N 1.574 122.111 120.570 -0.056 0.000 3.138 135 I HA 0.446 4.616 4.170 -0.000 0.000 0.288 135 I C 1.311 177.436 176.117 0.013 0.000 1.148 135 I CA 0.542 61.830 61.300 -0.019 0.000 1.315 135 I CB 0.357 38.345 38.000 -0.020 0.000 1.426 135 I HN 0.668 nan 8.210 nan 0.000 0.615 136 G N 1.569 110.380 108.800 0.018 0.000 4.773 136 G HA2 0.470 4.430 3.960 -0.000 0.000 0.269 136 G HA3 0.470 4.430 3.960 -0.000 0.000 0.269 136 G C 0.177 175.089 174.900 0.020 0.000 0.992 136 G CA -0.070 45.045 45.100 0.026 0.000 0.775 136 G HN 0.932 nan 8.290 nan 0.000 0.471 137 G N 0.171 108.979 108.800 0.013 0.000 2.570 137 G HA2 0.339 4.298 3.960 -0.000 0.000 0.276 137 G HA3 0.339 4.298 3.960 -0.000 0.000 0.276 137 G C 1.372 176.277 174.900 0.009 0.000 1.346 137 G CA 0.692 45.798 45.100 0.010 0.000 1.034 137 G HN 0.300 nan 8.290 nan 0.000 0.512 138 T N -1.136 113.422 114.554 0.007 0.000 2.897 138 T HA -0.130 4.220 4.350 -0.000 0.000 0.271 138 T C 1.195 175.896 174.700 0.002 0.000 1.084 138 T CA 0.848 62.952 62.100 0.005 0.000 1.123 138 T CB -0.147 68.724 68.868 0.005 0.000 0.865 138 T HN 0.251 nan 8.240 nan 0.000 0.496 139 N N 1.896 120.597 118.700 0.002 0.000 2.971 139 N HA 0.242 4.981 4.740 -0.000 0.000 0.294 139 N C 0.951 176.459 175.510 -0.002 0.000 1.210 139 N CA -0.159 52.891 53.050 0.001 0.000 1.157 139 N CB 0.504 38.993 38.487 0.004 0.000 1.450 139 N HN 0.455 nan 8.380 nan 0.000 0.527 140 V N -0.469 119.438 119.914 -0.012 0.000 2.996 140 V HA 0.207 4.327 4.120 -0.000 0.000 0.235 140 V C 1.864 177.924 176.094 -0.056 0.000 1.205 140 V CA 0.183 62.467 62.300 -0.027 0.000 1.225 140 V CB -0.165 31.646 31.823 -0.021 0.000 0.995 140 V HN 0.156 nan 8.190 nan 0.000 0.484 141 R N 1.324 121.796 120.500 -0.048 0.000 2.115 141 R HA 0.195 4.534 4.340 -0.000 0.000 0.226 141 R C 2.456 178.727 176.300 -0.048 0.000 1.100 141 R CA 1.382 57.447 56.100 -0.058 0.000 0.980 141 R CB -0.655 29.623 30.300 -0.036 0.000 0.875 141 R HN 0.584 nan 8.270 nan 0.000 0.445 142 A N 1.697 124.499 122.820 -0.030 0.000 1.892 142 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 142 A C 2.030 179.599 177.584 -0.025 0.000 1.188 142 A CA 2.117 54.142 52.037 -0.020 0.000 0.631 142 A CB -0.456 18.540 19.000 -0.008 0.000 0.822 142 A HN 0.558 nan 8.150 nan 0.000 0.447 143 E N -1.223 118.962 120.200 -0.025 0.000 2.340 143 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 143 E C 1.575 178.133 176.600 -0.070 0.000 0.996 143 E CA 0.786 57.181 56.400 -0.009 0.000 0.869 143 E CB -0.121 29.611 29.700 0.053 0.000 0.835 143 E HN 0.189 nan 8.360 nan 0.000 0.493 144 V N 0.680 120.516 119.914 -0.130 0.000 2.346 144 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 144 V C 2.121 178.120 176.094 -0.159 0.000 1.037 144 V CA 2.084 64.241 62.300 -0.239 0.000 1.029 144 V CB -0.059 31.517 31.823 -0.411 0.000 0.663 144 V HN 0.276 nan 8.190 nan 0.000 0.454 145 Q N -0.367 119.370 119.800 -0.105 0.000 2.437 145 Q HA -0.130 4.210 4.340 -0.000 0.000 0.210 145 Q C 2.127 178.095 176.000 -0.054 0.000 0.972 145 Q CA 1.023 56.789 55.803 -0.061 0.000 0.903 145 Q CB -0.116 28.597 28.738 -0.042 0.000 0.967 145 Q HN 0.488 nan 8.270 nan 0.000 0.486 146 K N -0.125 120.235 120.400 -0.068 0.000 2.116 146 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 146 K C 1.554 178.090 176.600 -0.106 0.000 1.052 146 K CA 0.553 56.794 56.287 -0.076 0.000 0.952 146 K CB -0.009 32.446 32.500 -0.074 0.000 0.729 146 K HN 0.279 nan 8.250 nan 0.000 0.446 147 L N 1.552 122.702 121.223 -0.122 0.000 2.275 147 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 147 L C 2.248 179.092 176.870 -0.044 0.000 1.119 147 L CA 1.286 56.058 54.840 -0.114 0.000 0.790 147 L CB -0.378 41.626 42.059 -0.092 0.000 0.919 147 L HN 0.302 nan 8.230 nan 0.000 0.443 148 Q N -0.912 118.872 119.800 -0.027 0.000 1.911 148 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 148 Q C 2.083 178.079 176.000 -0.006 0.000 0.976 148 Q CA 1.125 56.931 55.803 0.005 0.000 0.845 148 Q CB -0.531 28.214 28.738 0.013 0.000 0.903 148 Q HN 0.275 nan 8.270 nan 0.000 0.437 149 M N 1.769 121.361 119.600 -0.013 0.000 2.443 149 M HA -0.175 4.304 4.480 -0.000 0.000 0.267 149 M C 0.924 177.216 176.300 -0.013 0.000 1.069 149 M CA 1.567 56.860 55.300 -0.011 0.000 1.085 149 M CB -0.505 32.088 32.600 -0.012 0.000 1.243 149 M HN 0.189 nan 8.290 nan 0.000 0.464 150 E N 0.934 121.123 120.200 -0.018 0.000 2.136 150 E HA 0.542 4.892 4.350 -0.000 0.000 0.246 150 E C -0.937 175.652 176.600 -0.019 0.000 1.017 150 E CA -0.393 55.998 56.400 -0.015 0.000 0.883 150 E CB -0.110 29.587 29.700 -0.007 0.000 1.199 150 E HN 0.284 nan 8.360 nan 0.000 0.447 151 A N 4.309 127.117 122.820 -0.020 0.000 2.425 151 A HA 0.347 4.666 4.320 -0.000 0.000 0.242 151 A C -1.929 175.649 177.584 -0.009 0.000 1.077 151 A CA -1.208 50.814 52.037 -0.025 0.000 0.781 151 A CB -0.439 18.555 19.000 -0.010 0.000 1.020 151 A HN 0.414 nan 8.150 nan 0.000 0.494 152 P HA -0.172 nan 4.420 nan 0.000 0.251 152 P C 1.011 178.370 177.300 0.099 0.000 1.116 152 P CA 0.980 64.109 63.100 0.048 0.000 0.776 152 P CB -0.217 31.517 31.700 0.056 0.000 0.701 153 H N 2.072 121.144 119.070 0.003 0.000 2.352 153 H HA -0.224 4.332 4.556 -0.000 0.000 0.251 153 H C 1.023 176.368 175.328 0.028 0.000 1.093 153 H CA 1.645 57.700 56.048 0.011 0.000 1.340 153 H CB 0.007 29.785 29.762 0.027 0.000 1.675 153 H HN 0.341 nan 8.280 nan 0.000 0.754 154 I N -0.268 120.439 120.570 0.229 0.000 3.145 154 I HA 0.245 4.415 4.170 -0.000 0.000 0.313 154 I C -0.648 175.563 176.117 0.157 0.000 1.122 154 I CA -0.705 60.688 61.300 0.154 0.000 0.987 154 I CB 2.865 40.947 38.000 0.137 0.000 1.236 154 I HN 0.106 nan 8.210 nan 0.000 0.453 155 I N 3.644 124.295 120.570 0.135 0.000 2.534 155 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 155 I C -0.909 175.267 176.117 0.098 0.000 1.077 155 I CA -0.624 60.761 61.300 0.141 0.000 1.051 155 I CB 1.848 39.939 38.000 0.151 0.000 1.234 155 I HN 0.167 nan 8.210 nan 0.000 0.425 156 V N 5.956 125.908 119.914 0.063 0.000 2.540 156 V HA 1.034 5.154 4.120 -0.000 0.000 0.302 156 V C -0.372 175.727 176.094 0.009 0.000 1.035 156 V CA 0.107 62.423 62.300 0.027 0.000 0.873 156 V CB 1.607 33.434 31.823 0.006 0.000 0.992 156 V HN 0.935 nan 8.190 nan 0.000 0.428 157 G N 3.226 112.026 108.800 0.001 0.000 2.608 157 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 157 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 157 G C -0.567 174.294 174.900 -0.064 0.000 1.425 157 G CA -0.038 45.056 45.100 -0.011 0.000 0.787 157 G HN 1.225 nan 8.290 nan 0.000 0.484 158 T N -0.605 113.894 114.554 -0.091 0.000 2.856 158 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 158 T C -1.614 172.866 174.700 -0.367 0.000 0.980 158 T CA -1.417 60.515 62.100 -0.280 0.000 1.091 158 T CB 1.992 70.763 68.868 -0.162 0.000 0.936 158 T HN 0.107 nan 8.240 nan 0.000 0.503 159 P HA -0.097 nan 4.420 nan 0.000 0.217 159 P C 1.819 179.077 177.300 -0.070 0.000 1.148 159 P CA 1.380 64.290 63.100 -0.317 0.000 0.834 159 P CB -0.314 31.137 31.700 -0.414 0.000 0.783 160 G N 0.422 109.181 108.800 -0.067 0.000 2.422 160 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 160 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 160 G C 1.549 176.599 174.900 0.249 0.000 1.146 160 G CA 1.002 46.258 45.100 0.260 0.000 0.769 160 G HN 0.390 nan 8.290 nan 0.000 0.547 161 R N -0.621 119.983 120.500 0.173 0.000 2.206 161 R HA 0.326 4.666 4.340 -0.000 0.000 0.198 161 R C 2.129 178.527 176.300 0.164 0.000 0.986 161 R CA 0.416 56.619 56.100 0.171 0.000 1.029 161 R CB -0.496 29.884 30.300 0.132 0.000 0.966 161 R HN 0.118 nan 8.270 nan 0.000 0.487 162 V N 1.747 121.745 119.914 0.141 0.000 2.255 162 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 162 V C 2.154 178.356 176.094 0.180 0.000 1.051 162 V CA 2.264 64.653 62.300 0.148 0.000 1.018 162 V CB -0.741 31.162 31.823 0.133 0.000 0.641 162 V HN 0.303 nan 8.190 nan 0.000 0.445 163 F N 1.484 121.487 119.950 0.088 0.000 2.147 163 F HA -0.294 4.233 4.527 -0.000 0.000 0.301 163 F C 2.083 177.931 175.800 0.080 0.000 1.084 163 F CA 2.405 60.459 58.000 0.090 0.000 1.268 163 F CB -0.390 38.672 39.000 0.104 0.000 1.009 163 F HN 0.271 nan 8.300 nan 0.000 0.486 164 D N -0.524 119.939 120.400 0.106 0.000 2.144 164 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 164 D C 2.220 178.511 176.300 -0.015 0.000 0.978 164 D CA 1.460 55.473 54.000 0.021 0.000 0.833 164 D CB -0.044 40.857 40.800 0.168 0.000 0.961 164 D HN 0.354 nan 8.370 nan 0.000 0.470 165 M N -0.601 119.051 119.600 0.087 0.000 2.287 165 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 165 M C 2.157 178.456 176.300 -0.002 0.000 1.079 165 M CA 0.366 55.790 55.300 0.207 0.000 1.146 165 M CB 0.051 32.822 32.600 0.285 0.000 1.374 165 M HN 0.078 nan 8.290 nan 0.000 0.435 166 L N 0.484 121.681 121.223 -0.044 0.000 2.042 166 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 166 L C 1.971 178.706 176.870 -0.225 0.000 1.076 166 L CA 1.689 56.467 54.840 -0.103 0.000 0.749 166 L CB -0.496 41.520 42.059 -0.072 0.000 0.893 166 L HN 0.441 nan 8.230 nan 0.000 0.432 167 N N 0.281 118.769 118.700 -0.352 0.000 2.018 167 N HA -0.307 4.433 4.740 -0.000 0.000 0.197 167 N C 1.430 176.722 175.510 -0.362 0.000 1.071 167 N CA 1.712 54.516 53.050 -0.409 0.000 0.887 167 N CB -0.142 38.042 38.487 -0.504 0.000 1.077 167 N HN -0.015 nan 8.380 nan 0.000 0.469 168 R N 0.736 120.950 120.500 -0.477 0.000 2.845 168 R HA 0.143 4.483 4.340 -0.000 0.000 0.220 168 R C -0.026 175.774 176.300 -0.833 0.000 1.528 168 R CA 0.250 55.953 56.100 -0.662 0.000 1.374 168 R CB -0.415 29.386 30.300 -0.832 0.000 1.104 168 R HN 0.349 nan 8.270 nan 0.000 0.510 169 R N -2.856 117.366 120.500 -0.465 0.000 4.016 169 R HA -0.323 4.017 4.340 -0.000 0.000 0.385 169 R C 0.283 176.500 176.300 -0.139 0.000 1.158 169 R CA 1.652 57.600 56.100 -0.252 0.000 1.117 169 R CB -2.408 27.783 30.300 -0.182 0.000 1.635 169 R HN 0.500 nan 8.270 nan 0.000 0.560 170 Y N 0.182 120.464 120.300 -0.031 0.000 2.256 170 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 170 Y C 1.457 177.347 175.900 -0.017 0.000 1.155 170 Y CA 0.306 58.394 58.100 -0.020 0.000 1.203 170 Y CB 0.042 38.495 38.460 -0.011 0.000 0.980 170 Y HN 0.078 nan 8.280 nan 0.000 0.530 171 L N -0.634 120.651 121.223 0.103 0.000 2.334 171 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 171 L C -0.354 176.517 176.870 0.002 0.000 1.013 171 L CA -0.366 54.508 54.840 0.057 0.000 0.816 171 L CB 1.999 44.097 42.059 0.065 0.000 1.278 171 L HN -0.247 nan 8.230 nan 0.000 0.431 172 S N 3.767 119.473 115.700 0.009 0.000 2.498 172 S HA 0.553 5.023 4.470 -0.000 0.000 0.317 172 S C -2.093 172.501 174.600 -0.010 0.000 1.090 172 S CA -1.304 56.890 58.200 -0.010 0.000 1.089 172 S CB 1.305 64.504 63.200 -0.001 0.000 0.997 172 S HN 0.506 nan 8.310 nan 0.000 0.470 173 P HA 0.012 nan 4.420 nan 0.000 0.236 173 P C 0.720 177.988 177.300 -0.053 0.000 1.172 173 P CA 0.375 63.438 63.100 -0.060 0.000 0.759 173 P CB 0.195 31.834 31.700 -0.101 0.000 0.843 174 K N -0.108 120.279 120.400 -0.022 0.000 2.008 174 K HA -0.147 4.173 4.320 -0.000 0.000 0.226 174 K C 1.263 177.869 176.600 0.010 0.000 0.994 174 K CA 1.444 57.725 56.287 -0.011 0.000 1.069 174 K CB -1.599 30.917 32.500 0.027 0.000 0.760 174 K HN 0.071 nan 8.250 nan 0.000 0.465 175 Y N 1.212 121.493 120.300 -0.032 0.000 2.570 175 Y HA 0.101 4.651 4.550 -0.000 0.000 0.358 175 Y C -0.223 175.667 175.900 -0.016 0.000 1.185 175 Y CA -0.112 57.973 58.100 -0.025 0.000 1.299 175 Y CB -0.432 38.016 38.460 -0.021 0.000 1.219 175 Y HN 0.107 nan 8.280 nan 0.000 0.482 176 I N 2.239 122.862 120.570 0.087 0.000 2.270 176 I HA -0.028 4.142 4.170 -0.000 0.000 0.300 176 I C 0.983 177.121 176.117 0.035 0.000 1.186 176 I CA 0.234 61.578 61.300 0.073 0.000 1.431 176 I CB 0.095 38.110 38.000 0.026 0.000 1.485 176 I HN 0.351 nan 8.210 nan 0.000 0.650 177 K N 3.468 123.920 120.400 0.086 0.000 2.393 177 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 177 K C 0.378 177.036 176.600 0.097 0.000 1.026 177 K CA 0.190 56.509 56.287 0.054 0.000 1.064 177 K CB 0.419 32.960 32.500 0.067 0.000 0.833 177 K HN 0.351 nan 8.250 nan 0.000 0.521 178 M N 1.168 120.851 119.600 0.139 0.000 2.465 178 M HA 0.405 4.885 4.480 -0.000 0.000 0.316 178 M C -1.806 174.668 176.300 0.291 0.000 1.121 178 M CA -0.967 54.439 55.300 0.177 0.000 0.934 178 M CB 1.902 34.586 32.600 0.141 0.000 1.692 178 M HN 0.156 nan 8.290 nan 0.000 0.444 179 F N 4.532 124.536 119.950 0.089 0.000 3.228 179 F HA 0.545 5.072 4.527 -0.000 0.000 0.390 179 F C -1.629 174.240 175.800 0.116 0.000 1.235 179 F CA -0.796 57.274 58.000 0.116 0.000 1.236 179 F CB 0.792 39.890 39.000 0.163 0.000 1.855 179 F HN 0.257 nan 8.300 nan 0.000 0.647 180 V N 5.830 125.660 119.914 -0.140 0.000 2.465 180 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 180 V C 0.065 175.951 176.094 -0.347 0.000 1.045 180 V CA -0.409 61.785 62.300 -0.177 0.000 0.938 180 V CB 1.592 33.375 31.823 -0.066 0.000 0.986 180 V HN 0.507 nan 8.190 nan 0.000 0.467 181 L N 4.322 125.378 121.223 -0.279 0.000 2.324 181 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 181 L C -0.421 176.379 176.870 -0.118 0.000 1.012 181 L CA -0.364 54.336 54.840 -0.234 0.000 0.859 181 L CB 1.305 43.230 42.059 -0.223 0.000 1.224 181 L HN 0.544 nan 8.230 nan 0.000 0.429 182 D N 3.655 124.001 120.400 -0.091 0.000 2.210 182 D HA 0.119 4.759 4.640 -0.000 0.000 0.249 182 D C 0.093 176.375 176.300 -0.030 0.000 1.062 182 D CA 0.018 53.989 54.000 -0.048 0.000 0.891 182 D CB 1.201 41.980 40.800 -0.036 0.000 1.186 182 D HN 0.441 nan 8.370 nan 0.000 0.432 183 E N 1.228 121.420 120.200 -0.014 0.000 2.369 183 E HA -0.253 4.097 4.350 -0.000 0.000 0.165 183 E C 0.183 176.785 176.600 0.003 0.000 1.622 183 E CA 0.322 56.723 56.400 0.001 0.000 0.660 183 E CB -0.742 28.967 29.700 0.015 0.000 1.085 183 E HN 0.520 nan 8.360 nan 0.000 0.346 184 A N 2.594 125.409 122.820 -0.008 0.000 1.929 184 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 184 A C 1.795 179.382 177.584 0.005 0.000 1.176 184 A CA 1.702 53.734 52.037 -0.009 0.000 0.628 184 A CB -0.087 18.896 19.000 -0.029 0.000 0.816 184 A HN 0.595 nan 8.150 nan 0.000 0.444 185 D N 0.591 120.994 120.400 0.003 0.000 2.106 185 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 185 D C 1.382 177.694 176.300 0.020 0.000 0.997 185 D CA 1.593 55.597 54.000 0.006 0.000 0.834 185 D CB -0.788 40.014 40.800 0.003 0.000 0.956 185 D HN 0.433 nan 8.370 nan 0.000 0.448 186 E N -0.102 120.117 120.200 0.032 0.000 2.153 186 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 186 E C 2.327 178.986 176.600 0.098 0.000 0.988 186 E CA 0.556 56.986 56.400 0.050 0.000 0.811 186 E CB -0.261 29.470 29.700 0.051 0.000 0.746 186 E HN 0.490 nan 8.360 nan 0.000 0.466 187 M N -0.121 119.555 119.600 0.127 0.000 2.081 187 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 187 M C 2.160 178.601 176.300 0.234 0.000 1.075 187 M CA 0.918 56.380 55.300 0.269 0.000 1.133 187 M CB -0.215 32.478 32.600 0.155 0.000 1.330 187 M HN 0.092 nan 8.290 nan 0.000 0.414 188 L N 0.280 121.563 121.223 0.101 0.000 2.046 188 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 188 L C 2.713 179.580 176.870 -0.005 0.000 1.077 188 L CA 2.218 57.080 54.840 0.036 0.000 0.747 188 L CB -1.498 40.554 42.059 -0.013 0.000 0.896 188 L HN 0.400 nan 8.230 nan 0.000 0.432 189 S N -1.356 114.341 115.700 -0.006 0.000 2.607 189 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 189 S C 1.955 176.518 174.600 -0.062 0.000 0.969 189 S CA 0.183 58.363 58.200 -0.033 0.000 0.927 189 S CB -0.191 62.997 63.200 -0.021 0.000 0.772 189 S HN 0.354 nan 8.310 nan 0.000 0.533 190 R N 0.340 120.791 120.500 -0.081 0.000 2.300 190 R HA 0.260 4.600 4.340 -0.000 0.000 0.199 190 R C 1.127 177.224 176.300 -0.338 0.000 0.920 190 R CA 0.669 56.642 56.100 -0.211 0.000 1.046 190 R CB -0.191 29.954 30.300 -0.259 0.000 0.984 190 R HN 0.575 nan 8.270 nan 0.000 0.493 191 G N 0.133 108.800 108.800 -0.221 0.000 2.203 191 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.231 191 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.231 191 G C -0.018 174.770 174.900 -0.187 0.000 1.058 191 G CA -0.336 44.648 45.100 -0.192 0.000 0.781 191 G HN 0.275 nan 8.290 nan 0.000 0.496 192 F N 0.332 120.253 119.950 -0.048 0.000 2.664 192 F HA 0.310 4.837 4.527 -0.000 0.000 0.301 192 F C 2.190 177.952 175.800 -0.064 0.000 1.126 192 F CA -0.115 57.862 58.000 -0.038 0.000 1.373 192 F CB 0.290 39.285 39.000 -0.007 0.000 1.042 192 F HN 0.140 nan 8.300 nan 0.000 0.535 193 K N 0.986 121.407 120.400 0.035 0.000 1.987 193 K HA -0.219 4.101 4.320 -0.000 0.000 0.216 193 K C 1.405 177.911 176.600 -0.157 0.000 1.051 193 K CA 2.122 58.342 56.287 -0.112 0.000 0.942 193 K CB -0.538 31.850 32.500 -0.187 0.000 0.722 193 K HN 0.195 nan 8.250 nan 0.000 0.444 194 D N 0.437 120.763 120.400 -0.122 0.000 2.154 194 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 194 D C 2.120 178.411 176.300 -0.016 0.000 1.003 194 D CA 1.810 55.758 54.000 -0.087 0.000 0.849 194 D CB -0.130 40.602 40.800 -0.114 0.000 0.942 194 D HN 0.264 nan 8.370 nan 0.000 0.446 195 Q N -0.291 119.487 119.800 -0.037 0.000 2.170 195 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 195 Q C 2.162 178.264 176.000 0.171 0.000 0.976 195 Q CA 0.749 56.521 55.803 -0.052 0.000 0.858 195 Q CB -0.130 28.628 28.738 0.033 0.000 0.907 195 Q HN 0.449 nan 8.270 nan 0.000 0.433 196 I N -1.258 119.463 120.570 0.253 0.000 2.546 196 I HA -0.230 3.940 4.170 -0.000 0.000 0.255 196 I C 1.461 178.006 176.117 0.713 0.000 1.163 196 I CA 1.112 62.672 61.300 0.432 0.000 1.457 196 I CB -0.135 38.067 38.000 0.337 0.000 1.092 196 I HN 0.231 nan 8.210 nan 0.000 0.434 197 Y N 0.691 121.177 120.300 0.310 0.000 2.262 197 Y HA -0.143 4.407 4.550 -0.000 0.000 0.295 197 Y C 2.278 178.366 175.900 0.313 0.000 1.121 197 Y CA 0.261 58.609 58.100 0.413 0.000 1.144 197 Y CB -0.035 38.577 38.460 0.252 0.000 1.043 197 Y HN 0.086 nan 8.280 nan 0.000 0.528 198 D N 0.832 121.442 120.400 0.350 0.000 2.116 198 D HA -0.229 4.410 4.640 -0.000 0.000 0.193 198 D C 1.940 178.463 176.300 0.371 0.000 0.998 198 D CA 1.692 55.869 54.000 0.294 0.000 0.836 198 D CB -0.393 40.450 40.800 0.072 0.000 0.951 198 D HN 0.288 nan 8.370 nan 0.000 0.449 199 I N -0.356 120.465 120.570 0.419 0.000 2.286 199 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 199 I C 2.044 178.251 176.117 0.149 0.000 1.115 199 I CA 0.719 62.235 61.300 0.360 0.000 1.392 199 I CB -0.163 38.093 38.000 0.427 0.000 1.065 199 I HN -0.023 nan 8.210 nan 0.000 0.418 200 F N 1.452 121.404 119.950 0.004 0.000 2.186 200 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 200 F C 2.524 178.130 175.800 -0.323 0.000 1.090 200 F CA 1.463 59.249 58.000 -0.356 0.000 1.307 200 F CB -0.116 38.498 39.000 -0.642 0.000 1.019 200 F HN 0.028 nan 8.300 nan 0.000 0.489 201 Q N 0.045 119.798 119.800 -0.078 0.000 2.368 201 Q HA -0.179 4.161 4.340 -0.000 0.000 0.210 201 Q C 1.494 177.390 176.000 -0.174 0.000 0.982 201 Q CA 1.291 57.028 55.803 -0.110 0.000 0.884 201 Q CB -0.058 28.704 28.738 0.040 0.000 0.933 201 Q HN 0.421 nan 8.270 nan 0.000 0.460 202 K N -0.313 119.979 120.400 -0.181 0.000 2.353 202 K HA 0.166 4.486 4.320 -0.000 0.000 0.195 202 K C -0.047 176.397 176.600 -0.260 0.000 1.031 202 K CA 0.027 56.212 56.287 -0.170 0.000 1.079 202 K CB 0.580 33.023 32.500 -0.096 0.000 0.857 202 K HN 0.139 nan 8.250 nan 0.000 0.535 203 L N 1.563 122.525 121.223 -0.434 0.000 2.379 203 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 203 L C 0.038 176.615 176.870 -0.489 0.000 1.084 203 L CA -0.865 53.676 54.840 -0.498 0.000 0.802 203 L CB 0.639 42.252 42.059 -0.743 0.000 1.175 203 L HN 0.051 nan 8.230 nan 0.000 0.448 204 N N -0.068 118.418 118.700 -0.356 0.000 2.415 204 N HA 0.044 4.784 4.740 -0.000 0.000 0.248 204 N C 0.755 176.077 175.510 -0.312 0.000 1.271 204 N CA -0.307 52.572 53.050 -0.285 0.000 0.913 204 N CB 0.628 38.990 38.487 -0.207 0.000 1.129 204 N HN 0.565 nan 8.380 nan 0.000 0.444 205 S N 0.895 116.458 115.700 -0.228 0.000 2.387 205 S HA -0.242 4.228 4.470 -0.000 0.000 0.230 205 S C 1.576 176.099 174.600 -0.128 0.000 1.035 205 S CA 1.761 59.856 58.200 -0.176 0.000 1.014 205 S CB -0.602 62.530 63.200 -0.113 0.000 0.836 205 S HN 0.729 nan 8.310 nan 0.000 0.466 206 N N 2.107 120.735 118.700 -0.119 0.000 2.018 206 N HA -0.123 4.617 4.740 -0.000 0.000 0.196 206 N C 0.276 175.763 175.510 -0.039 0.000 1.043 206 N CA 1.394 54.401 53.050 -0.073 0.000 0.856 206 N CB -1.968 36.467 38.487 -0.086 0.000 1.042 206 N HN 0.223 nan 8.380 nan 0.000 0.423 207 T N 1.591 116.102 114.554 -0.071 0.000 2.658 207 T HA -0.148 4.202 4.350 -0.000 0.000 0.252 207 T C 0.066 174.831 174.700 0.110 0.000 1.021 207 T CA 0.367 62.469 62.100 0.004 0.000 1.169 207 T CB -0.301 68.534 68.868 -0.056 0.000 1.015 207 T HN 0.272 nan 8.240 nan 0.000 0.489 208 Q N 1.580 121.452 119.800 0.120 0.000 2.304 208 Q HA 0.205 4.545 4.340 -0.000 0.000 0.315 208 Q C 0.073 176.214 176.000 0.235 0.000 1.075 208 Q CA 0.168 56.059 55.803 0.146 0.000 0.988 208 Q CB 0.371 29.179 28.738 0.116 0.000 1.146 208 Q HN 0.522 nan 8.270 nan 0.000 0.383 212 L N 2.926 124.132 121.223 -0.028 0.000 2.455 212 L HA 0.851 5.191 4.340 -0.000 0.000 0.264 212 L C -0.742 176.121 176.870 -0.013 0.000 0.968 212 L CA -0.202 54.629 54.840 -0.016 0.000 0.827 212 L CB 2.301 44.351 42.059 -0.015 0.000 1.317 212 L HN 0.492 nan 8.230 nan 0.000 0.407 213 S N -0.259 115.438 115.700 -0.006 0.000 2.556 213 S HA 0.561 5.031 4.470 -0.000 0.000 0.280 213 S C 0.413 175.014 174.600 0.002 0.000 1.141 213 S CA 0.010 58.208 58.200 -0.003 0.000 0.883 213 S CB 1.792 64.988 63.200 -0.007 0.000 1.103 213 S HN 0.768 nan 8.310 nan 0.000 0.453 214 A N 2.098 124.922 122.820 0.006 0.000 1.835 214 A HA 0.118 4.437 4.320 -0.000 0.000 0.215 214 A C 1.124 178.710 177.584 0.004 0.000 1.199 214 A CA 1.971 54.012 52.037 0.007 0.000 0.615 214 A CB -1.034 17.973 19.000 0.012 0.000 0.838 214 A HN 0.933 nan 8.150 nan 0.000 0.444 215 T N -1.471 113.085 114.554 0.002 0.000 2.929 215 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 215 T C -0.217 174.479 174.700 -0.006 0.000 1.014 215 T CA -0.681 61.418 62.100 -0.001 0.000 1.051 215 T CB 1.328 70.195 68.868 -0.001 0.000 1.028 215 T HN 0.201 nan 8.240 nan 0.000 0.485 216 M N 2.089 121.685 119.600 -0.007 0.000 2.386 216 M HA 0.327 4.807 4.480 -0.000 0.000 0.245 216 M C -2.556 173.736 176.300 -0.013 0.000 0.982 216 M CA -2.088 53.205 55.300 -0.011 0.000 0.860 216 M CB -0.141 32.453 32.600 -0.010 0.000 1.371 216 M HN 0.483 nan 8.290 nan 0.000 0.425 217 P HA 0.325 nan 4.420 nan 0.000 0.317 217 P C 0.793 178.081 177.300 -0.020 0.000 1.316 217 P CA -0.236 62.854 63.100 -0.017 0.000 0.744 217 P CB 0.537 32.225 31.700 -0.019 0.000 1.521 218 S N -0.149 115.539 115.700 -0.021 0.000 2.368 218 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 218 S C 1.374 175.959 174.600 -0.026 0.000 1.029 218 S CA 1.662 59.850 58.200 -0.021 0.000 0.988 218 S CB -0.789 62.399 63.200 -0.020 0.000 0.838 218 S HN 0.659 nan 8.310 nan 0.000 0.462 219 D N 0.784 121.162 120.400 -0.037 0.000 2.213 219 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 219 D C 1.683 177.953 176.300 -0.049 0.000 0.961 219 D CA 0.494 54.463 54.000 -0.051 0.000 0.853 219 D CB -0.659 40.095 40.800 -0.077 0.000 0.967 219 D HN 0.298 nan 8.370 nan 0.000 0.496 220 V N 0.755 120.643 119.914 -0.044 0.000 2.719 220 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 220 V C 2.366 178.430 176.094 -0.050 0.000 1.065 220 V CA 0.599 62.870 62.300 -0.048 0.000 1.086 220 V CB -0.150 31.651 31.823 -0.035 0.000 0.700 220 V HN 0.231 nan 8.190 nan 0.000 0.467 221 L N 0.142 121.343 121.223 -0.036 0.000 2.179 221 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 221 L C 2.335 179.185 176.870 -0.034 0.000 1.096 221 L CA 1.741 56.563 54.840 -0.030 0.000 0.779 221 L CB -0.561 41.487 42.059 -0.018 0.000 0.922 221 L HN 0.437 nan 8.230 nan 0.000 0.443 222 E N -0.897 119.286 120.200 -0.029 0.000 2.338 222 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 222 E C 2.059 178.631 176.600 -0.047 0.000 1.007 222 E CA 0.565 56.958 56.400 -0.012 0.000 0.849 222 E CB 0.390 30.100 29.700 0.016 0.000 0.774 222 E HN 0.326 nan 8.360 nan 0.000 0.506 223 V N 0.428 120.269 119.914 -0.122 0.000 2.446 223 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 223 V C 2.275 178.197 176.094 -0.286 0.000 1.039 223 V CA 1.886 63.963 62.300 -0.370 0.000 1.045 223 V CB -0.609 30.976 31.823 -0.397 0.000 0.681 223 V HN 0.363 nan 8.190 nan 0.000 0.459 224 T N 0.121 114.595 114.554 -0.132 0.000 2.620 224 T HA -0.363 3.987 4.350 -0.000 0.000 0.267 224 T C 1.881 176.571 174.700 -0.017 0.000 1.044 224 T CA 2.114 64.183 62.100 -0.052 0.000 1.161 224 T CB -0.324 68.529 68.868 -0.026 0.000 0.862 224 T HN 0.407 nan 8.240 nan 0.000 0.438 225 K N 1.305 121.693 120.400 -0.020 0.000 2.001 225 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 225 K C 2.475 179.095 176.600 0.033 0.000 1.048 225 K CA 1.473 57.765 56.287 0.009 0.000 0.932 225 K CB -0.258 32.248 32.500 0.009 0.000 0.715 225 K HN 0.289 nan 8.250 nan 0.000 0.437 226 K N -0.966 119.455 120.400 0.035 0.000 2.211 226 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 226 K C 1.548 178.262 176.600 0.192 0.000 1.050 226 K CA 1.090 57.444 56.287 0.112 0.000 0.945 226 K CB 0.086 32.647 32.500 0.100 0.000 0.732 226 K HN 0.070 nan 8.250 nan 0.000 0.451 227 F N -0.456 119.311 119.950 -0.304 0.000 2.680 227 F HA 0.304 4.831 4.527 -0.000 0.000 0.290 227 F C 0.874 176.581 175.800 -0.154 0.000 1.114 227 F CA 0.011 57.711 58.000 -0.500 0.000 1.333 227 F CB 0.254 38.839 39.000 -0.692 0.000 1.091 227 F HN -0.164 nan 8.300 nan 0.000 0.606 228 M N 0.526 120.195 119.600 0.114 0.000 2.598 228 M HA 0.476 4.956 4.480 -0.000 0.000 0.317 228 M C -0.431 175.914 176.300 0.076 0.000 1.201 228 M CA -0.624 54.738 55.300 0.103 0.000 0.971 228 M CB 1.745 34.395 32.600 0.082 0.000 1.657 228 M HN -0.338 nan 8.290 nan 0.000 0.470 229 R N 1.909 122.451 120.500 0.070 0.000 2.407 229 R HA 0.264 4.604 4.340 -0.000 0.000 0.298 229 R C -1.315 175.010 176.300 0.042 0.000 1.166 229 R CA -0.508 55.623 56.100 0.051 0.000 1.006 229 R CB 0.255 30.584 30.300 0.049 0.000 1.145 229 R HN 0.867 nan 8.270 nan 0.000 0.538 230 D N 1.440 121.861 120.400 0.035 0.000 3.026 230 D HA -0.101 4.539 4.640 -0.000 0.000 0.248 230 D C -1.893 174.426 176.300 0.031 0.000 1.100 230 D CA 0.027 54.045 54.000 0.029 0.000 0.855 230 D CB 0.000 40.815 40.800 0.025 0.000 1.011 230 D HN 0.356 nan 8.370 nan 0.000 0.423 246 I N 0.255 120.840 120.570 0.026 0.000 2.867 246 I HA 0.538 4.708 4.170 -0.000 0.000 0.282 246 I C -0.010 176.129 176.117 0.036 0.000 1.437 246 I CA -0.552 60.764 61.300 0.027 0.000 0.918 246 I CB 0.488 38.493 38.000 0.007 0.000 1.612 246 I HN 0.422 nan 8.210 nan 0.000 0.592 247 R N 3.637 124.182 120.500 0.075 0.000 2.308 247 R HA 0.551 4.891 4.340 -0.000 0.000 0.305 247 R C -0.827 175.567 176.300 0.157 0.000 1.053 247 R CA -0.150 56.013 56.100 0.105 0.000 0.957 247 R CB 0.789 31.211 30.300 0.204 0.000 1.022 247 R HN 0.536 nan 8.270 nan 0.000 0.461 248 Q N 3.795 123.595 119.800 -0.001 0.000 2.337 248 Q HA 0.308 4.648 4.340 -0.000 0.000 0.260 248 Q C -1.493 174.432 176.000 -0.124 0.000 0.982 248 Q CA -0.365 55.458 55.803 0.033 0.000 0.734 248 Q CB 1.609 30.354 28.738 0.010 0.000 1.272 248 Q HN 0.414 nan 8.270 nan 0.000 0.461 249 F N 1.328 121.338 119.950 0.101 0.000 2.594 249 F HA 0.625 5.152 4.527 -0.000 0.000 0.335 249 F C -0.502 175.409 175.800 0.184 0.000 1.058 249 F CA -1.050 57.013 58.000 0.105 0.000 0.981 249 F CB 1.365 40.393 39.000 0.046 0.000 1.289 249 F HN 0.416 nan 8.300 nan 0.000 0.490 250 Y N 1.521 121.958 120.300 0.229 0.000 2.470 250 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 250 Y C -1.477 174.495 175.900 0.120 0.000 1.021 250 Y CA -1.871 56.313 58.100 0.140 0.000 1.025 250 Y CB 1.059 39.568 38.460 0.081 0.000 1.266 250 Y HN 0.571 nan 8.280 nan 0.000 0.448 251 I N 1.576 122.194 120.570 0.079 0.000 2.863 251 I HA 0.719 4.889 4.170 -0.000 0.000 0.311 251 I C -1.292 174.885 176.117 0.100 0.000 1.026 251 I CA -1.006 60.274 61.300 -0.034 0.000 1.077 251 I CB 2.168 40.176 38.000 0.012 0.000 1.262 251 I HN 0.734 nan 8.210 nan 0.000 0.461 252 N N 2.599 121.333 118.700 0.056 0.000 2.346 252 N HA 0.627 5.367 4.740 -0.000 0.000 0.289 252 N C -0.782 174.789 175.510 0.102 0.000 1.027 252 N CA -0.644 52.475 53.050 0.114 0.000 0.864 252 N CB 1.710 40.276 38.487 0.132 0.000 1.370 252 N HN 0.779 nan 8.380 nan 0.000 0.481 257 E N 0.759 120.843 120.200 -0.193 0.000 2.153 257 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 257 E C 1.711 178.522 176.600 0.353 0.000 0.988 257 E CA 1.226 57.635 56.400 0.016 0.000 0.811 257 E CB -0.561 29.069 29.700 -0.117 0.000 0.746 257 E HN 0.382 nan 8.360 nan 0.000 0.466 258 W N 1.776 123.119 121.300 0.071 0.000 2.825 258 W HA 0.073 4.733 4.660 -0.000 0.000 0.243 258 W C 2.022 178.564 176.519 0.038 0.000 1.293 258 W CA -0.549 56.829 57.345 0.055 0.000 1.403 258 W CB 0.088 29.566 29.460 0.031 0.000 1.134 258 W HN -0.004 nan 8.180 nan 0.000 0.666 259 K N 0.516 121.049 120.400 0.222 0.000 2.002 259 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 259 K C 1.976 178.671 176.600 0.157 0.000 1.048 259 K CA 1.207 57.504 56.287 0.017 0.000 0.930 259 K CB -0.830 31.479 32.500 -0.318 0.000 0.714 259 K HN 0.128 nan 8.250 nan 0.000 0.438 260 L N 2.350 123.784 121.223 0.352 0.000 2.089 260 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 260 L C 1.599 178.566 176.870 0.163 0.000 1.079 260 L CA 1.943 56.968 54.840 0.308 0.000 0.758 260 L CB -0.642 41.597 42.059 0.300 0.000 0.891 260 L HN 0.176 nan 8.230 nan 0.000 0.433 261 D N -1.217 119.290 120.400 0.179 0.000 2.120 261 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 261 D C 2.075 178.406 176.300 0.051 0.000 0.972 261 D CA 1.968 56.022 54.000 0.091 0.000 0.837 261 D CB 0.001 40.835 40.800 0.058 0.000 0.989 261 D HN 0.569 nan 8.370 nan 0.000 0.469 262 T N -0.127 114.473 114.554 0.076 0.000 2.915 262 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 262 T C 2.071 176.795 174.700 0.040 0.000 1.071 262 T CA 0.298 62.426 62.100 0.047 0.000 1.132 262 T CB -0.309 68.590 68.868 0.052 0.000 0.878 262 T HN 0.010 nan 8.240 nan 0.000 0.479 263 L N 0.650 121.908 121.223 0.059 0.000 2.042 263 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 263 L C 2.300 179.156 176.870 -0.024 0.000 1.076 263 L CA 1.749 56.624 54.840 0.058 0.000 0.749 263 L CB -1.180 40.957 42.059 0.130 0.000 0.893 263 L HN 0.470 nan 8.230 nan 0.000 0.432 264 C N -0.317 118.928 119.300 -0.090 0.000 2.562 264 C HA 0.006 4.466 4.460 -0.000 0.000 0.266 264 C C 2.101 177.095 174.990 0.007 0.000 1.382 264 C CA -0.332 58.584 59.018 -0.169 0.000 1.742 264 C CB -0.732 26.907 27.740 -0.167 0.000 1.812 264 C HN 0.510 nan 8.230 nan 0.000 0.559 265 D N 1.289 121.700 120.400 0.018 0.000 2.123 265 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 265 D C 1.712 178.035 176.300 0.039 0.000 0.976 265 D CA 1.228 55.245 54.000 0.028 0.000 0.831 265 D CB -0.080 40.725 40.800 0.009 0.000 0.974 265 D HN 0.323 nan 8.370 nan 0.000 0.469 266 L N -0.847 120.398 121.223 0.037 0.000 2.554 266 L HA 0.086 4.426 4.340 -0.000 0.000 0.225 266 L C 1.813 178.706 176.870 0.038 0.000 1.104 266 L CA 0.104 54.958 54.840 0.024 0.000 0.866 266 L CB -0.241 41.821 42.059 0.005 0.000 1.047 266 L HN 0.007 nan 8.230 nan 0.000 0.468 267 Y N 0.780 121.036 120.300 -0.072 0.000 2.274 267 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 267 Y C 2.292 178.203 175.900 0.017 0.000 1.145 267 Y CA 1.446 59.501 58.100 -0.074 0.000 1.203 267 Y CB 0.377 38.673 38.460 -0.272 0.000 0.984 267 Y HN 0.215 nan 8.280 nan 0.000 0.533 268 E N -0.956 119.393 120.200 0.249 0.000 2.170 268 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 268 E C 0.849 177.495 176.600 0.076 0.000 0.981 268 E CA 0.827 57.339 56.400 0.187 0.000 0.830 268 E CB 0.164 29.959 29.700 0.158 0.000 0.775 268 E HN 0.198 nan 8.360 nan 0.000 0.470 275 A N 1.372 124.306 122.820 0.190 0.000 2.549 275 A HA 0.578 4.898 4.320 -0.000 0.000 0.306 275 A C -1.436 176.211 177.584 0.106 0.000 1.053 275 A CA -0.588 51.517 52.037 0.114 0.000 0.892 275 A CB 1.036 20.053 19.000 0.027 0.000 1.329 275 A HN 0.815 nan 8.150 nan 0.000 0.388 276 V N 3.173 123.113 119.914 0.042 0.000 2.439 276 V HA 0.489 4.609 4.120 -0.000 0.000 0.282 276 V C 0.064 176.070 176.094 -0.147 0.000 1.039 276 V CA -0.195 62.020 62.300 -0.141 0.000 0.913 276 V CB 1.296 32.980 31.823 -0.233 0.000 0.983 276 V HN 0.669 nan 8.190 nan 0.000 0.460 277 I N 5.173 125.605 120.570 -0.231 0.000 2.388 277 I HA 0.361 4.531 4.170 -0.000 0.000 0.281 277 I C -0.724 175.292 176.117 -0.169 0.000 1.046 277 I CA -0.123 61.125 61.300 -0.087 0.000 1.187 277 I CB 0.672 38.671 38.000 -0.002 0.000 1.351 277 I HN 0.443 nan 8.210 nan 0.000 0.472 278 F N 7.311 127.297 119.950 0.059 0.000 2.444 278 F HA 0.335 4.862 4.527 -0.000 0.000 0.360 278 F C 0.466 176.321 175.800 0.090 0.000 1.106 278 F CA -0.561 57.470 58.000 0.051 0.000 1.170 278 F CB 0.649 39.676 39.000 0.045 0.000 1.113 278 F HN 0.349 nan 8.300 nan 0.000 0.521 279 I N -0.127 120.557 120.570 0.190 0.000 2.957 279 I HA 0.442 4.612 4.170 -0.000 0.000 0.310 279 I C 0.029 176.226 176.117 0.134 0.000 1.063 279 I CA -0.585 60.798 61.300 0.138 0.000 1.033 279 I CB 1.750 39.725 38.000 -0.041 0.000 1.230 279 I HN 0.465 nan 8.210 nan 0.000 0.447 280 N N 0.354 119.123 118.700 0.116 0.000 2.280 280 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 280 N C -0.543 175.004 175.510 0.061 0.000 1.109 280 N CA 0.557 53.664 53.050 0.096 0.000 0.855 280 N CB 0.318 38.862 38.487 0.095 0.000 0.974 280 N HN 0.899 nan 8.380 nan 0.000 0.482 281 T N -3.707 110.877 114.554 0.050 0.000 2.853 281 T HA 0.325 4.675 4.350 -0.000 0.000 0.311 281 T C 0.666 175.389 174.700 0.039 0.000 1.307 281 T CA -0.771 61.351 62.100 0.037 0.000 1.019 281 T CB 2.246 71.127 68.868 0.021 0.000 1.264 281 T HN -0.181 nan 8.240 nan 0.000 0.497 282 R N 0.243 120.767 120.500 0.040 0.000 2.094 282 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 282 R C 2.674 179.003 176.300 0.048 0.000 1.137 282 R CA 2.195 58.325 56.100 0.049 0.000 0.943 282 R CB -0.367 29.961 30.300 0.047 0.000 0.850 282 R HN 0.742 nan 8.270 nan 0.000 0.433 283 R N 1.393 121.915 120.500 0.037 0.000 2.080 283 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 283 R C 2.100 178.450 176.300 0.084 0.000 1.137 283 R CA 2.252 58.379 56.100 0.046 0.000 0.943 283 R CB -0.246 30.066 30.300 0.019 0.000 0.846 283 R HN 0.053 nan 8.270 nan 0.000 0.431 284 K N 0.159 120.592 120.400 0.055 0.000 2.360 284 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 284 K C 1.584 178.252 176.600 0.112 0.000 1.046 284 K CA 1.267 57.608 56.287 0.089 0.000 0.940 284 K CB 0.169 32.675 32.500 0.011 0.000 0.748 284 K HN 0.162 nan 8.250 nan 0.000 0.465 285 V N 1.404 121.359 119.914 0.068 0.000 2.256 285 V HA -0.218 3.902 4.120 -0.000 0.000 0.240 285 V C 1.592 177.720 176.094 0.058 0.000 1.036 285 V CA 1.902 64.227 62.300 0.041 0.000 1.008 285 V CB -0.634 31.209 31.823 0.033 0.000 0.648 285 V HN 0.347 nan 8.190 nan 0.000 0.453 286 D N -0.684 119.755 120.400 0.066 0.000 2.248 286 D HA -0.297 4.343 4.640 -0.000 0.000 0.189 286 D C 1.548 177.895 176.300 0.079 0.000 1.011 286 D CA 2.207 56.237 54.000 0.051 0.000 0.868 286 D CB -0.507 40.316 40.800 0.039 0.000 0.931 286 D HN 0.628 nan 8.370 nan 0.000 0.449 287 W N 1.213 122.492 121.300 -0.035 0.000 2.322 287 W HA -0.188 4.472 4.660 -0.000 0.000 0.326 287 W C 2.268 178.770 176.519 -0.027 0.000 1.224 287 W CA 1.444 58.773 57.345 -0.026 0.000 1.257 287 W CB -0.961 28.483 29.460 -0.026 0.000 1.174 287 W HN 0.058 nan 8.180 nan 0.000 0.460 288 L N 0.865 122.119 121.223 0.052 0.000 2.263 288 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 288 L C 2.101 178.839 176.870 -0.219 0.000 1.111 288 L CA 2.704 57.413 54.840 -0.219 0.000 0.773 288 L CB -1.294 40.705 42.059 -0.099 0.000 0.906 288 L HN 0.065 nan 8.230 nan 0.000 0.439 289 T N -0.788 113.692 114.554 -0.123 0.000 2.732 289 T HA -0.178 4.172 4.350 -0.000 0.000 0.261 289 T C 1.699 176.356 174.700 -0.072 0.000 1.040 289 T CA 1.451 63.514 62.100 -0.062 0.000 1.145 289 T CB -0.068 68.779 68.868 -0.035 0.000 0.866 289 T HN 0.567 nan 8.240 nan 0.000 0.427 290 E N 0.643 120.761 120.200 -0.137 0.000 2.051 290 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 290 E C 2.057 178.566 176.600 -0.152 0.000 0.991 290 E CA 0.997 57.323 56.400 -0.124 0.000 0.799 290 E CB 0.025 29.649 29.700 -0.126 0.000 0.748 290 E HN 0.141 nan 8.360 nan 0.000 0.449 291 K N -0.116 120.071 120.400 -0.355 0.000 2.281 291 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 291 K C 1.992 178.505 176.600 -0.145 0.000 1.046 291 K CA 1.003 57.078 56.287 -0.353 0.000 0.938 291 K CB -0.086 31.974 32.500 -0.734 0.000 0.737 291 K HN 0.365 nan 8.250 nan 0.000 0.458 292 M N -0.899 118.655 119.600 -0.075 0.000 2.248 292 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 292 M C 1.935 178.314 176.300 0.132 0.000 1.079 292 M CA 1.266 56.613 55.300 0.078 0.000 1.150 292 M CB -0.859 31.771 32.600 0.050 0.000 1.366 292 M HN 0.215 nan 8.290 nan 0.000 0.433 293 H N -0.095 118.970 119.070 -0.009 0.000 2.457 293 H HA 0.045 4.601 4.556 -0.000 0.000 0.294 293 H C 1.561 176.858 175.328 -0.052 0.000 1.064 293 H CA 1.342 57.376 56.048 -0.023 0.000 1.330 293 H CB 0.390 30.136 29.762 -0.027 0.000 1.395 293 H HN 0.330 nan 8.280 nan 0.000 0.541 294 A N 0.323 123.171 122.820 0.047 0.000 2.238 294 A HA 0.019 4.339 4.320 -0.000 0.000 0.208 294 A C 1.962 179.519 177.584 -0.046 0.000 1.177 294 A CA 0.247 52.278 52.037 -0.010 0.000 0.804 294 A CB -0.019 18.971 19.000 -0.016 0.000 0.823 294 A HN 0.192 nan 8.150 nan 0.000 0.482 295 R N -0.637 119.832 120.500 -0.053 0.000 2.596 295 R HA 0.120 4.460 4.340 -0.000 0.000 0.369 295 R C -0.681 175.309 176.300 -0.517 0.000 1.042 295 R CA 0.194 56.228 56.100 -0.109 0.000 1.120 295 R CB 0.370 30.769 30.300 0.164 0.000 1.353 295 R HN 0.268 nan 8.270 nan 0.000 0.564 296 D N -0.738 119.400 120.400 -0.437 0.000 3.070 296 D HA -0.180 4.460 4.640 -0.000 0.000 0.210 296 D C -1.077 174.810 176.300 -0.688 0.000 1.103 296 D CA 1.157 54.829 54.000 -0.547 0.000 0.980 296 D CB -1.369 39.109 40.800 -0.536 0.000 1.100 296 D HN 0.142 nan 8.370 nan 0.000 0.423 297 F N 0.870 120.618 119.950 -0.337 0.000 2.385 297 F HA 0.322 4.849 4.527 -0.000 0.000 0.360 297 F C 1.308 176.944 175.800 -0.274 0.000 1.122 297 F CA -0.791 56.978 58.000 -0.386 0.000 1.090 297 F CB 1.527 40.121 39.000 -0.676 0.000 1.150 297 F HN -0.300 nan 8.300 nan 0.000 0.472 298 T N 3.460 118.034 114.554 0.033 0.000 2.853 298 T HA 0.461 4.811 4.350 -0.000 0.000 0.298 298 T C -0.658 174.155 174.700 0.188 0.000 0.978 298 T CA -0.108 62.002 62.100 0.017 0.000 1.152 298 T CB 0.171 69.081 68.868 0.070 0.000 0.914 298 T HN 0.557 nan 8.240 nan 0.000 0.539 299 V N 3.994 124.042 119.914 0.224 0.000 3.147 299 V HA 0.663 4.783 4.120 -0.000 0.000 0.299 299 V C -0.942 175.276 176.094 0.206 0.000 1.302 299 V CA -0.681 61.760 62.300 0.234 0.000 1.015 299 V CB 2.944 34.900 31.823 0.221 0.000 1.086 299 V HN 1.099 nan 8.190 nan 0.000 0.437 300 S N 2.943 118.714 115.700 0.117 0.000 2.536 300 S HA 0.938 5.408 4.470 -0.000 0.000 0.298 300 S C -0.549 174.042 174.600 -0.015 0.000 1.083 300 S CA -0.146 58.086 58.200 0.053 0.000 0.995 300 S CB 1.818 65.041 63.200 0.038 0.000 1.058 300 S HN 1.391 nan 8.310 nan 0.000 0.488 301 A N 2.903 125.710 122.820 -0.021 0.000 2.353 301 A HA 0.698 5.018 4.320 -0.000 0.000 0.299 301 A C -0.726 176.800 177.584 -0.096 0.000 1.089 301 A CA -0.556 51.467 52.037 -0.024 0.000 0.736 301 A CB 0.704 19.736 19.000 0.055 0.000 1.195 301 A HN 0.719 nan 8.150 nan 0.000 0.447 302 M N 4.230 123.723 119.600 -0.178 0.000 2.080 302 M HA 0.251 4.731 4.480 -0.000 0.000 0.350 302 M C -0.318 175.841 176.300 -0.235 0.000 1.143 302 M CA -0.126 54.988 55.300 -0.310 0.000 1.064 302 M CB 0.111 32.553 32.600 -0.263 0.000 1.429 302 M HN 0.972 nan 8.290 nan 0.000 0.418 309 K N 1.514 121.914 120.400 -0.000 0.000 1.978 309 K HA -0.030 4.290 4.320 -0.000 0.000 0.221 309 K C 0.422 177.023 176.600 0.002 0.000 1.036 309 K CA 1.745 58.034 56.287 0.004 0.000 0.996 309 K CB 0.084 32.590 32.500 0.010 0.000 0.755 309 K HN 0.191 nan 8.250 nan 0.000 0.445 310 E N 0.408 120.613 120.200 0.008 0.000 2.359 310 E HA 0.040 4.390 4.350 -0.000 0.000 0.187 310 E C 1.280 177.870 176.600 -0.018 0.000 1.081 310 E CA -0.051 56.352 56.400 0.005 0.000 0.929 310 E CB 0.349 30.062 29.700 0.021 0.000 1.086 310 E HN 0.199 nan 8.360 nan 0.000 0.462 311 R N 0.608 121.087 120.500 -0.035 0.000 2.064 311 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 311 R C 1.054 177.316 176.300 -0.062 0.000 1.144 311 R CA 1.644 57.698 56.100 -0.077 0.000 0.932 311 R CB -0.002 30.256 30.300 -0.070 0.000 0.833 311 R HN 0.250 nan 8.270 nan 0.000 0.429 312 D N 0.382 120.761 120.400 -0.035 0.000 2.309 312 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 312 D C 1.662 177.958 176.300 -0.008 0.000 0.968 312 D CA 0.463 54.450 54.000 -0.020 0.000 0.882 312 D CB -0.260 40.535 40.800 -0.009 0.000 0.918 312 D HN 0.045 nan 8.370 nan 0.000 0.503 313 V N 0.760 120.669 119.914 -0.008 0.000 2.982 313 V HA -0.189 3.931 4.120 -0.000 0.000 0.265 313 V C 1.889 177.991 176.094 0.013 0.000 1.122 313 V CA 1.097 63.400 62.300 0.005 0.000 1.143 313 V CB -0.310 31.517 31.823 0.007 0.000 0.726 313 V HN 0.171 nan 8.190 nan 0.000 0.507 314 I N -2.274 118.295 120.570 -0.002 0.000 3.172 314 I HA -0.036 4.134 4.170 -0.000 0.000 0.278 314 I C 2.167 178.315 176.117 0.052 0.000 1.174 314 I CA 0.590 61.895 61.300 0.008 0.000 1.445 314 I CB -0.178 37.785 38.000 -0.062 0.000 1.175 314 I HN 0.211 nan 8.210 nan 0.000 0.447 315 M N 1.111 120.726 119.600 0.026 0.000 2.132 315 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 315 M C 2.242 178.600 176.300 0.098 0.000 1.065 315 M CA 1.838 57.179 55.300 0.068 0.000 1.122 315 M CB -0.309 32.306 32.600 0.026 0.000 1.365 315 M HN 0.121 nan 8.290 nan 0.000 0.411 316 R N 0.370 120.907 120.500 0.061 0.000 2.152 316 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 316 R C 1.583 177.917 176.300 0.055 0.000 1.117 316 R CA 1.864 57.994 56.100 0.050 0.000 0.981 316 R CB -1.110 29.209 30.300 0.032 0.000 0.870 316 R HN 0.646 nan 8.270 nan 0.000 0.451 317 E N -1.064 119.182 120.200 0.076 0.000 2.485 317 E HA 0.037 4.387 4.350 -0.000 0.000 0.213 317 E C 1.318 177.973 176.600 0.092 0.000 0.923 317 E CA -0.453 55.986 56.400 0.065 0.000 1.054 317 E CB -0.383 29.349 29.700 0.052 0.000 1.077 317 E HN 0.212 nan 8.360 nan 0.000 0.509 318 F N 3.158 123.103 119.950 -0.008 0.000 2.216 318 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 318 F C 1.238 177.031 175.800 -0.011 0.000 1.085 318 F CA 1.168 59.161 58.000 -0.012 0.000 1.326 318 F CB 0.079 39.067 39.000 -0.020 0.000 1.027 318 F HN -0.030 nan 8.300 nan 0.000 0.497 322 S N 1.265 116.909 115.700 -0.094 0.000 2.398 322 S HA -0.038 4.432 4.470 -0.000 0.000 0.220 322 S C 1.665 176.270 174.600 0.009 0.000 1.038 322 S CA 1.695 59.879 58.200 -0.026 0.000 1.080 322 S CB -0.461 62.741 63.200 0.003 0.000 1.039 322 S HN 0.814 nan 8.310 nan 0.000 0.419 323 S N 2.133 117.874 115.700 0.068 0.000 2.509 323 S HA 0.242 4.712 4.470 -0.000 0.000 0.287 323 S C 0.806 175.497 174.600 0.152 0.000 1.248 323 S CA -0.465 57.849 58.200 0.189 0.000 1.089 323 S CB 0.700 64.124 63.200 0.374 0.000 0.900 323 S HN 0.453 nan 8.310 nan 0.000 0.496 324 R N 1.980 122.563 120.500 0.139 0.000 2.057 324 R HA 0.114 4.454 4.340 -0.000 0.000 0.224 324 R C -0.113 176.294 176.300 0.179 0.000 1.136 324 R CA 0.706 56.847 56.100 0.068 0.000 0.968 324 R CB -0.126 30.203 30.300 0.048 0.000 0.863 324 R HN 0.514 nan 8.270 nan 0.000 0.433 325 V N 2.394 122.452 119.914 0.240 0.000 2.588 325 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 325 V C -0.710 175.472 176.094 0.146 0.000 1.042 325 V CA -0.816 61.613 62.300 0.215 0.000 0.877 325 V CB 2.447 34.354 31.823 0.140 0.000 0.996 325 V HN 0.139 nan 8.190 nan 0.000 0.425 326 L N 6.254 127.460 121.223 -0.028 0.000 2.305 326 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 326 L C -0.818 175.904 176.870 -0.247 0.000 1.013 326 L CA -0.269 54.402 54.840 -0.282 0.000 0.819 326 L CB 1.479 43.045 42.059 -0.822 0.000 1.227 326 L HN 0.618 nan 8.230 nan 0.000 0.417 327 I N 4.269 124.731 120.570 -0.180 0.000 2.336 327 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 327 I C 0.190 176.187 176.117 -0.199 0.000 0.991 327 I CA -0.132 61.065 61.300 -0.172 0.000 1.227 327 I CB 1.970 39.916 38.000 -0.089 0.000 1.366 327 I HN 0.562 nan 8.210 nan 0.000 0.466 328 T N 3.371 117.773 114.554 -0.254 0.000 2.868 328 T HA 0.499 4.849 4.350 -0.000 0.000 0.306 328 T C -0.298 174.349 174.700 -0.089 0.000 1.224 328 T CA -0.504 61.468 62.100 -0.214 0.000 1.012 328 T CB 1.571 70.246 68.868 -0.322 0.000 1.221 328 T HN 0.707 nan 8.240 nan 0.000 0.499 329 T N 0.479 115.040 114.554 0.012 0.000 2.847 329 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 329 T C 0.753 175.589 174.700 0.227 0.000 0.984 329 T CA -0.134 62.041 62.100 0.125 0.000 0.988 329 T CB 0.684 69.599 68.868 0.077 0.000 1.040 329 T HN 0.663 nan 8.240 nan 0.000 0.528 330 D N -0.385 120.171 120.400 0.260 0.000 2.355 330 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 330 D C 1.814 178.160 176.300 0.077 0.000 1.004 330 D CA 0.006 54.131 54.000 0.208 0.000 0.880 330 D CB -0.353 40.472 40.800 0.042 0.000 0.911 330 D HN 0.428 nan 8.370 nan 0.000 0.528 331 L N 0.350 121.605 121.223 0.053 0.000 1.961 331 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 331 L C 1.749 178.623 176.870 0.006 0.000 1.072 331 L CA 1.150 55.998 54.840 0.014 0.000 0.749 331 L CB -0.198 41.870 42.059 0.015 0.000 0.889 331 L HN 0.193 nan 8.230 nan 0.000 0.432 332 L N -1.587 119.642 121.223 0.011 0.000 2.855 332 L HA 0.261 4.601 4.340 -0.000 0.000 0.245 332 L C 1.368 178.241 176.870 0.005 0.000 1.276 332 L CA 0.300 55.135 54.840 -0.008 0.000 1.118 332 L CB -0.229 41.809 42.059 -0.035 0.000 1.444 332 L HN 0.101 nan 8.230 nan 0.000 0.440 333 A N 0.077 122.922 122.820 0.042 0.000 2.208 333 A HA -0.031 4.289 4.320 -0.000 0.000 0.209 333 A C 2.337 179.933 177.584 0.020 0.000 1.161 333 A CA 0.171 52.248 52.037 0.067 0.000 0.782 333 A CB -0.433 18.640 19.000 0.120 0.000 0.816 333 A HN 0.636 nan 8.150 nan 0.000 0.477 334 R N 0.693 121.189 120.500 -0.006 0.000 2.204 334 R HA -0.181 4.159 4.340 -0.000 0.000 0.253 334 R C 0.572 176.869 176.300 -0.004 0.000 1.172 334 R CA 1.637 57.728 56.100 -0.015 0.000 0.994 334 R CB -0.429 29.859 30.300 -0.019 0.000 0.874 334 R HN 0.456 nan 8.270 nan 0.000 0.462 335 G N 1.243 110.041 108.800 -0.003 0.000 3.317 335 G HA2 0.452 4.412 3.960 -0.000 0.000 0.308 335 G HA3 0.452 4.412 3.960 -0.000 0.000 0.308 335 G C -0.589 174.309 174.900 -0.004 0.000 1.535 335 G CA -0.562 44.538 45.100 -0.000 0.000 0.788 335 G HN 0.275 nan 8.290 nan 0.000 0.478 336 I N -2.466 118.113 120.570 0.014 0.000 3.074 336 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 336 I C -1.305 174.835 176.117 0.038 0.000 1.153 336 I CA -1.275 60.031 61.300 0.010 0.000 0.993 336 I CB 2.825 40.832 38.000 0.012 0.000 1.237 336 I HN -0.061 nan 8.210 nan 0.000 0.443 337 D N 4.108 124.533 120.400 0.042 0.000 2.622 337 D HA 0.169 4.809 4.640 -0.000 0.000 0.262 337 D C 0.745 177.099 176.300 0.091 0.000 1.189 337 D CA -0.003 54.038 54.000 0.069 0.000 0.985 337 D CB 1.511 42.363 40.800 0.086 0.000 0.994 337 D HN 0.515 nan 8.370 nan 0.000 0.513 338 V N 0.524 120.495 119.914 0.095 0.000 3.297 338 V HA -0.064 4.056 4.120 -0.000 0.000 0.357 338 V C 1.016 177.160 176.094 0.084 0.000 1.238 338 V CA 0.375 62.741 62.300 0.110 0.000 1.454 338 V CB -0.891 31.010 31.823 0.130 0.000 1.159 338 V HN 0.218 nan 8.190 nan 0.000 0.435 339 Q N -0.456 119.392 119.800 0.079 0.000 2.644 339 Q HA 0.182 4.522 4.340 -0.000 0.000 0.220 339 Q C 1.639 177.674 176.000 0.058 0.000 0.866 339 Q CA 0.022 55.861 55.803 0.060 0.000 0.915 339 Q CB -0.344 28.424 28.738 0.048 0.000 1.191 339 Q HN 0.489 nan 8.270 nan 0.000 0.641 340 Q N 1.132 120.971 119.800 0.065 0.000 2.362 340 Q HA 0.110 4.450 4.340 -0.000 0.000 0.210 340 Q C -0.792 175.243 176.000 0.059 0.000 0.924 340 Q CA 0.100 55.931 55.803 0.047 0.000 0.982 340 Q CB 0.134 28.892 28.738 0.032 0.000 1.028 340 Q HN 0.103 nan 8.270 nan 0.000 0.482 341 V N 0.883 120.842 119.914 0.074 0.000 2.266 341 V HA 0.074 4.194 4.120 -0.000 0.000 0.271 341 V C 0.505 176.640 176.094 0.067 0.000 1.032 341 V CA -0.041 62.317 62.300 0.096 0.000 0.806 341 V CB 1.397 33.293 31.823 0.121 0.000 1.052 341 V HN 0.219 nan 8.190 nan 0.000 0.449 342 S N 3.988 119.716 115.700 0.046 0.000 2.593 342 S HA 0.284 4.754 4.470 -0.000 0.000 0.217 342 S C 0.038 174.663 174.600 0.042 0.000 0.966 342 S CA 0.106 58.326 58.200 0.034 0.000 0.914 342 S CB 0.035 63.242 63.200 0.011 0.000 0.776 342 S HN 0.462 nan 8.310 nan 0.000 0.523 343 L N 1.325 122.583 121.223 0.058 0.000 2.505 343 L HA 0.554 4.894 4.340 -0.000 0.000 0.266 343 L C -1.550 175.378 176.870 0.095 0.000 0.954 343 L CA -0.424 54.455 54.840 0.065 0.000 0.852 343 L CB 1.945 44.026 42.059 0.037 0.000 1.282 343 L HN -0.128 nan 8.230 nan 0.000 0.403 344 V N 6.175 126.158 119.914 0.114 0.000 2.487 344 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 344 V C -0.273 175.925 176.094 0.174 0.000 1.028 344 V CA -0.386 62.012 62.300 0.164 0.000 0.860 344 V CB 1.799 33.721 31.823 0.165 0.000 0.991 344 V HN 0.581 nan 8.190 nan 0.000 0.427 345 I N 4.248 124.939 120.570 0.201 0.000 2.390 345 I HA 0.388 4.558 4.170 -0.000 0.000 0.283 345 I C -0.068 176.218 176.117 0.281 0.000 1.016 345 I CA -0.396 61.027 61.300 0.205 0.000 1.151 345 I CB 1.313 39.414 38.000 0.168 0.000 1.293 345 I HN 0.465 nan 8.210 nan 0.000 0.458 346 N N 5.581 124.439 118.700 0.262 0.000 2.895 346 N HA 0.026 4.765 4.740 -0.000 0.000 0.277 346 N C 0.801 176.474 175.510 0.272 0.000 1.185 346 N CA 0.031 53.248 53.050 0.278 0.000 1.106 346 N CB -0.077 38.553 38.487 0.238 0.000 1.422 346 N HN 0.550 nan 8.380 nan 0.000 0.521 347 Y N 0.732 121.135 120.300 0.171 0.000 2.114 347 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 347 Y C 0.204 176.187 175.900 0.139 0.000 1.165 347 Y CA 1.391 59.580 58.100 0.148 0.000 1.148 347 Y CB 0.454 39.000 38.460 0.143 0.000 0.972 347 Y HN 0.266 nan 8.280 nan 0.000 0.504 348 D N 0.008 120.652 120.400 0.407 0.000 2.269 348 D HA 0.317 4.957 4.640 -0.000 0.000 0.244 348 D C -1.163 175.258 176.300 0.202 0.000 0.992 348 D CA -0.455 53.706 54.000 0.270 0.000 0.894 348 D CB 2.286 43.236 40.800 0.250 0.000 1.248 348 D HN -0.049 nan 8.370 nan 0.000 0.468 349 L N 1.885 123.196 121.223 0.148 0.000 2.379 349 L HA 0.376 4.716 4.340 -0.000 0.000 0.269 349 L C -2.083 174.854 176.870 0.111 0.000 1.084 349 L CA -1.582 53.340 54.840 0.136 0.000 0.802 349 L CB 0.001 42.116 42.059 0.093 0.000 1.175 349 L HN 0.109 nan 8.230 nan 0.000 0.448 350 P HA 0.098 nan 4.420 nan 0.000 0.268 350 P C 0.172 177.502 177.300 0.051 0.000 1.208 350 P CA -0.005 63.145 63.100 0.083 0.000 0.777 350 P CB 0.336 32.107 31.700 0.119 0.000 0.875 351 T N -0.736 113.835 114.554 0.029 0.000 3.129 351 T HA 0.094 4.444 4.350 -0.000 0.000 0.251 351 T C -0.077 174.618 174.700 -0.009 0.000 1.117 351 T CA 0.278 62.383 62.100 0.008 0.000 1.034 351 T CB -0.638 68.232 68.868 0.003 0.000 0.968 351 T HN 0.489 nan 8.240 nan 0.000 0.526 352 N N 0.367 119.064 118.700 -0.004 0.000 2.503 352 N HA 0.392 5.132 4.740 -0.000 0.000 0.287 352 N C 0.065 175.561 175.510 -0.023 0.000 1.096 352 N CA -0.767 52.261 53.050 -0.035 0.000 0.936 352 N CB 1.260 39.723 38.487 -0.041 0.000 1.570 352 N HN -0.179 nan 8.380 nan 0.000 0.504 353 R N 0.665 121.114 120.500 -0.085 0.000 2.159 353 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 353 R C 0.598 176.884 176.300 -0.022 0.000 1.131 353 R CA 1.267 57.338 56.100 -0.049 0.000 0.982 353 R CB -0.042 30.109 30.300 -0.249 0.000 0.868 353 R HN 0.557 nan 8.270 nan 0.000 0.453 354 E N 0.107 120.213 120.200 -0.158 0.000 2.209 354 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 354 E C 1.163 177.828 176.600 0.108 0.000 0.993 354 E CA 1.131 57.478 56.400 -0.088 0.000 0.819 354 E CB -0.267 29.373 29.700 -0.100 0.000 0.745 354 E HN 0.429 nan 8.360 nan 0.000 0.477 355 N N -1.133 117.648 118.700 0.135 0.000 2.376 355 N HA -0.101 4.639 4.740 -0.000 0.000 0.177 355 N C 1.394 176.964 175.510 0.100 0.000 1.024 355 N CA 0.117 53.272 53.050 0.174 0.000 0.893 355 N CB -0.047 38.479 38.487 0.065 0.000 0.980 355 N HN 0.138 nan 8.380 nan 0.000 0.439 356 Y N 2.336 122.646 120.300 0.017 0.000 2.165 356 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 356 Y C 2.045 177.929 175.900 -0.028 0.000 1.155 356 Y CA 1.576 59.675 58.100 -0.002 0.000 1.164 356 Y CB -0.184 38.331 38.460 0.092 0.000 0.978 356 Y HN 0.112 nan 8.280 nan 0.000 0.513 357 I N -2.975 117.651 120.570 0.092 0.000 2.493 357 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 357 I C 2.014 178.019 176.117 -0.187 0.000 1.160 357 I CA 1.527 62.799 61.300 -0.047 0.000 1.445 357 I CB -0.737 37.285 38.000 0.037 0.000 1.086 357 I HN 0.136 nan 8.210 nan 0.000 0.433 358 H N 1.786 120.793 119.070 -0.105 0.000 2.423 358 H HA 0.041 4.597 4.556 -0.000 0.000 0.297 358 H C 2.210 177.400 175.328 -0.230 0.000 1.075 358 H CA 1.403 57.377 56.048 -0.123 0.000 1.342 358 H CB 0.071 29.776 29.762 -0.097 0.000 1.395 358 H HN 0.478 nan 8.280 nan 0.000 0.530 359 R N 0.261 120.564 120.500 -0.329 0.000 2.048 359 R HA 0.039 4.379 4.340 -0.000 0.000 0.224 359 R C 1.101 177.152 176.300 -0.414 0.000 1.163 359 R CA 0.433 56.091 56.100 -0.736 0.000 0.956 359 R CB -0.292 29.281 30.300 -1.211 0.000 0.849 359 R HN 0.108 nan 8.270 nan 0.000 0.435 371 V N -0.115 119.842 119.914 0.072 0.000 2.709 371 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 371 V C 0.140 176.303 176.094 0.116 0.000 1.062 371 V CA -0.175 62.188 62.300 0.105 0.000 0.901 371 V CB 1.522 33.404 31.823 0.098 0.000 1.003 371 V HN 1.668 nan 8.190 nan 0.000 0.425 372 A N 5.517 128.428 122.820 0.152 0.000 2.365 372 A HA 0.996 5.316 4.320 -0.000 0.000 0.318 372 A C -0.972 176.741 177.584 0.216 0.000 1.091 372 A CA -0.585 51.545 52.037 0.155 0.000 0.763 372 A CB 1.203 20.275 19.000 0.120 0.000 1.248 372 A HN 0.828 nan 8.150 nan 0.000 0.442 373 I N 0.539 121.230 120.570 0.201 0.000 2.534 373 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 373 I C -0.903 175.343 176.117 0.216 0.000 1.077 373 I CA -0.717 60.713 61.300 0.217 0.000 1.051 373 I CB 2.209 40.305 38.000 0.160 0.000 1.234 373 I HN 0.640 nan 8.210 nan 0.000 0.425 374 N N 6.693 125.537 118.700 0.240 0.000 2.437 374 N HA 0.561 5.301 4.740 -0.000 0.000 0.259 374 N C -0.932 174.695 175.510 0.194 0.000 0.983 374 N CA -0.696 52.484 53.050 0.217 0.000 0.937 374 N CB 1.469 40.080 38.487 0.205 0.000 1.122 374 N HN 0.483 nan 8.380 nan 0.000 0.499 375 M N 2.315 121.990 119.600 0.124 0.000 2.120 375 M HA 0.274 4.754 4.480 -0.000 0.000 0.354 375 M C -0.743 175.593 176.300 0.060 0.000 1.287 375 M CA -0.432 54.904 55.300 0.061 0.000 1.103 375 M CB 1.040 33.592 32.600 -0.080 0.000 1.623 375 M HN 0.200 nan 8.290 nan 0.000 0.471 376 V N 2.592 122.569 119.914 0.105 0.000 2.656 376 V HA 0.465 4.585 4.120 -0.000 0.000 0.307 376 V C -0.024 176.108 176.094 0.063 0.000 1.051 376 V CA -0.550 61.803 62.300 0.088 0.000 0.893 376 V CB 2.341 34.238 31.823 0.123 0.000 0.999 376 V HN 0.854 nan 8.190 nan 0.000 0.426 377 T N 1.567 116.135 114.554 0.022 0.000 2.937 377 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 377 T C 1.058 175.763 174.700 0.009 0.000 1.012 377 T CA -0.337 61.766 62.100 0.006 0.000 0.997 377 T CB 1.392 70.243 68.868 -0.027 0.000 1.136 377 T HN 0.910 nan 8.240 nan 0.000 0.551 378 E N 1.002 121.203 120.200 0.001 0.000 2.478 378 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 378 E C 0.780 177.374 176.600 -0.010 0.000 1.046 378 E CA 0.849 57.250 56.400 0.002 0.000 0.870 378 E CB 0.114 29.816 29.700 0.003 0.000 0.818 378 E HN 0.632 nan 8.360 nan 0.000 0.527 379 E N 0.891 121.080 120.200 -0.017 0.000 2.435 379 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 379 E C 0.574 177.163 176.600 -0.019 0.000 1.029 379 E CA 0.619 57.008 56.400 -0.020 0.000 0.865 379 E CB 0.146 29.832 29.700 -0.024 0.000 0.833 379 E HN 0.336 nan 8.360 nan 0.000 0.510 380 D N 1.008 121.397 120.400 -0.018 0.000 2.262 380 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 380 D C 0.714 176.989 176.300 -0.042 0.000 0.964 380 D CA 0.675 54.661 54.000 -0.023 0.000 0.875 380 D CB 0.310 41.101 40.800 -0.014 0.000 0.996 380 D HN 0.135 nan 8.370 nan 0.000 0.497 386 D N 1.427 121.790 120.400 -0.063 0.000 2.178 386 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 386 D C 1.792 178.064 176.300 -0.047 0.000 0.980 386 D CA 1.282 55.252 54.000 -0.051 0.000 0.842 386 D CB -0.127 40.643 40.800 -0.051 0.000 0.948 386 D HN 0.275 nan 8.370 nan 0.000 0.472 387 I N 0.271 120.811 120.570 -0.051 0.000 2.202 387 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 387 I C 1.527 177.685 176.117 0.069 0.000 1.091 387 I CA 0.932 62.226 61.300 -0.010 0.000 1.368 387 I CB -0.704 37.249 38.000 -0.078 0.000 1.058 387 I HN -0.217 nan 8.210 nan 0.000 0.410 388 E N 0.686 120.899 120.200 0.022 0.000 2.888 388 E HA 0.017 4.367 4.350 -0.000 0.000 0.271 388 E C 0.367 176.975 176.600 0.013 0.000 1.527 388 E CA 0.560 56.981 56.400 0.036 0.000 1.700 388 E CB -0.630 29.064 29.700 -0.010 0.000 1.410 388 E HN 0.568 nan 8.360 nan 0.000 0.445 389 T N -1.693 112.864 114.554 0.006 0.000 3.154 389 T HA 0.024 4.374 4.350 -0.000 0.000 0.258 389 T C 0.936 175.617 174.700 -0.032 0.000 0.899 389 T CA -0.396 61.694 62.100 -0.016 0.000 0.908 389 T CB -0.482 68.377 68.868 -0.015 0.000 1.260 389 T HN 0.261 nan 8.240 nan 0.000 0.521 390 F N 1.678 121.474 119.950 -0.257 0.000 2.512 390 F HA 0.362 4.888 4.527 -0.000 0.000 0.296 390 F C -0.304 175.247 175.800 -0.416 0.000 1.110 390 F CA -0.168 57.595 58.000 -0.394 0.000 1.446 390 F CB 0.211 38.855 39.000 -0.594 0.000 1.092 390 F HN 0.127 nan 8.300 nan 0.000 0.554 391 Y N 1.603 121.913 120.300 0.016 0.000 2.417 391 Y HA 0.190 4.740 4.550 -0.000 0.000 0.336 391 Y C 0.924 176.781 175.900 -0.070 0.000 0.961 391 Y CA -0.977 57.094 58.100 -0.047 0.000 1.215 391 Y CB 0.113 38.570 38.460 -0.006 0.000 1.120 391 Y HN 0.043 nan 8.280 nan 0.000 0.499 392 N N 1.831 120.554 118.700 0.038 0.000 2.416 392 N HA -0.022 4.718 4.740 -0.000 0.000 0.215 392 N C -0.205 175.318 175.510 0.023 0.000 1.208 392 N CA 0.284 53.340 53.050 0.011 0.000 0.834 392 N CB 0.456 38.925 38.487 -0.031 0.000 1.072 392 N HN 0.649 nan 8.380 nan 0.000 0.472 396 E N 4.966 125.093 120.200 -0.121 0.000 2.359 396 E HA 0.413 4.763 4.350 -0.000 0.000 0.255 396 E C -0.666 175.969 176.600 0.059 0.000 1.191 396 E CA -0.361 56.025 56.400 -0.023 0.000 0.952 396 E CB 0.689 30.337 29.700 -0.087 0.000 1.152 396 E HN 0.741 nan 8.360 nan 0.000 0.496 397 E N 0.092 120.328 120.200 0.060 0.000 2.404 397 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 397 E C 0.113 176.766 176.600 0.089 0.000 1.074 397 E CA -0.056 56.264 56.400 -0.134 0.000 0.917 397 E CB 0.703 30.294 29.700 -0.182 0.000 0.965 397 E HN 0.390 nan 8.360 nan 0.000 0.433 398 M N 0.000 119.623 119.600 0.039 0.000 2.572 398 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 398 M CA 0.000 55.402 55.300 0.169 0.000 0.988 398 M CB 0.000 32.617 32.600 0.028 0.000 1.302 398 M HN 0.000 nan 8.290 nan 0.000 0.411