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 3gtx_1_A DATA FIRST_RESID 91 DATA SEQUENCE SSGLVPRGSH MTAQTVTGAV AAAQLGATLP HEHVIFGYPG YAGDVTLGPF DATA SEQUENCE DHAAALASCT ETARALLARG IQTVVDATPN GCGRNPAFLR EVSEATGLQI DATA SEQUENCE LCATGFYYEG GGATTYFKFR ASLGDAESEI YEMMRTEVTE GIAGTGIRAG DATA SEQUENCE VIXLASSRDA ITPYEQLFFR AAARVQRETG VPIITHTQEG QQGPQQAELL DATA SEQUENCE TSLGADPARI MIGHMDGNTD PAYHRETLRH GVSIAFDRIG LQGMVGTPTD DATA SEQUENCE AERLSVLTTL LGEGYADRLL LSHDSIWHWL GRPPAIPEAA LPAVKDWHPL DATA SEQUENCE HISDDILPDL RRRGITEEQV GQMTVGNPAR LFG 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.603 174.600 0.005 0.000 1.055 91 S CA 0.000 58.203 58.200 0.006 0.000 1.107 91 S CB 0.000 63.203 63.200 0.006 0.000 0.593 92 S N 1.165 116.868 115.700 0.005 0.000 2.578 92 S HA 0.975 5.443 4.470 -0.002 0.000 0.283 92 S C 0.845 175.448 174.600 0.005 0.000 1.195 92 S CA 0.090 58.292 58.200 0.004 0.000 1.050 92 S CB 1.506 64.708 63.200 0.003 0.000 1.012 92 S HN 1.830 nan 8.310 nan 0.000 0.511 93 G N 0.990 109.793 108.800 0.005 0.000 2.527 93 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.227 93 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.227 93 G C -0.772 174.133 174.900 0.008 0.000 1.291 93 G CA -0.362 44.743 45.100 0.007 0.000 0.904 93 G HN 1.076 nan 8.290 nan 0.000 0.577 94 L N 1.541 122.771 121.223 0.011 0.000 2.334 94 L HA 0.485 4.824 4.340 -0.002 0.000 0.286 94 L C 1.023 177.896 176.870 0.006 0.000 1.108 94 L CA -0.774 54.072 54.840 0.010 0.000 0.875 94 L CB 0.232 42.300 42.059 0.015 0.000 1.246 94 L HN 0.757 nan 8.230 nan 0.000 0.439 95 V N 3.974 123.891 119.914 0.005 0.000 2.546 95 V HA 0.471 4.590 4.120 -0.002 0.000 0.284 95 V C -1.609 174.486 176.094 0.002 0.000 1.050 95 V CA -1.315 60.987 62.300 0.003 0.000 0.981 95 V CB 0.667 32.493 31.823 0.005 0.000 0.990 95 V HN 0.542 nan 8.190 nan 0.000 0.474 96 P HA 0.070 nan 4.420 nan 0.000 0.215 96 P C 0.157 177.461 177.300 0.007 0.000 1.173 96 P CA -0.051 63.048 63.100 -0.003 0.000 0.663 96 P CB 0.149 31.842 31.700 -0.013 0.000 0.720 97 R N -2.709 117.799 120.500 0.014 0.000 3.433 97 R HA -0.062 4.276 4.340 -0.002 0.000 0.630 97 R C 0.795 177.107 176.300 0.019 0.000 0.241 97 R CA 1.124 57.236 56.100 0.021 0.000 1.937 97 R CB -2.047 28.262 30.300 0.016 0.000 0.874 97 R HN 0.989 nan 8.270 nan 0.000 0.620 98 G N -1.169 107.644 108.800 0.022 0.000 2.165 98 G HA2 0.037 3.996 3.960 -0.002 0.000 0.144 98 G HA3 0.037 3.996 3.960 -0.002 0.000 0.144 98 G C -0.096 174.821 174.900 0.029 0.000 1.049 98 G CA 0.185 45.297 45.100 0.020 0.000 0.741 98 G HN 0.635 nan 8.290 nan 0.000 0.493 99 S N -1.574 114.148 115.700 0.037 0.000 6.667 99 S HA 0.201 4.670 4.470 -0.002 0.000 0.084 99 S C -0.409 174.236 174.600 0.075 0.000 1.309 99 S CA 0.004 58.239 58.200 0.057 0.000 1.259 99 S CB 0.312 63.557 63.200 0.074 0.000 1.772 99 S HN 0.603 nan 8.310 nan 0.000 0.565 100 H N 0.346 119.422 119.070 0.010 0.000 2.621 100 H HA 0.644 5.198 4.556 -0.003 0.000 0.360 100 H C -0.931 174.404 175.328 0.011 0.000 1.163 100 H CA -0.225 55.830 56.048 0.012 0.000 1.194 100 H CB 1.580 31.350 29.762 0.014 0.000 1.649 100 H HN 0.271 nan 8.280 nan 0.000 0.532 101 M N 1.823 121.417 119.600 -0.010 0.000 2.502 101 M HA 0.097 4.575 4.480 -0.002 0.000 0.351 101 M C -0.457 175.933 176.300 0.151 0.000 1.118 101 M CA 0.028 55.368 55.300 0.067 0.000 0.952 101 M CB 0.744 33.326 32.600 -0.031 0.000 1.424 101 M HN 0.577 nan 8.290 nan 0.000 0.529 102 T N -2.799 111.984 114.554 0.382 0.000 2.868 102 T HA 0.863 5.211 4.350 -0.002 0.000 0.306 102 T C -0.668 174.143 174.700 0.184 0.000 1.224 102 T CA -1.014 61.238 62.100 0.254 0.000 1.012 102 T CB 1.707 70.706 68.868 0.218 0.000 1.221 102 T HN 0.046 nan 8.240 nan 0.000 0.499 103 A N 1.282 124.169 122.820 0.112 0.000 2.354 103 A HA 0.655 4.973 4.320 -0.002 0.000 0.269 103 A C 0.089 177.684 177.584 0.018 0.000 1.109 103 A CA -0.421 51.654 52.037 0.063 0.000 0.800 103 A CB 0.539 19.591 19.000 0.088 0.000 1.045 103 A HN 0.797 nan 8.150 nan 0.000 0.489 104 Q N 1.176 120.961 119.800 -0.025 0.000 2.347 104 Q HA 0.493 4.832 4.340 -0.002 0.000 0.262 104 Q C 0.134 176.117 176.000 -0.029 0.000 0.980 104 Q CA -0.011 55.771 55.803 -0.036 0.000 0.867 104 Q CB 0.989 29.682 28.738 -0.076 0.000 1.242 104 Q HN 0.891 nan 8.270 nan 0.000 0.453 105 T N -1.183 113.357 114.554 -0.023 0.000 2.922 105 T HA 0.381 4.730 4.350 -0.002 0.000 0.281 105 T C 1.059 175.738 174.700 -0.035 0.000 1.005 105 T CA -0.197 61.883 62.100 -0.035 0.000 0.982 105 T CB 0.668 69.518 68.868 -0.030 0.000 1.158 105 T HN 0.509 nan 8.240 nan 0.000 0.566 106 V N -1.241 118.646 119.914 -0.044 0.000 3.141 106 V HA 0.066 4.184 4.120 -0.002 0.000 0.265 106 V C 1.786 177.862 176.094 -0.030 0.000 1.126 106 V CA 1.620 63.896 62.300 -0.040 0.000 1.141 106 V CB -1.873 29.919 31.823 -0.052 0.000 0.743 106 V HN 1.087 nan 8.190 nan 0.000 0.492 107 T N -2.753 111.786 114.554 -0.026 0.000 3.092 107 T HA 0.642 4.991 4.350 -0.002 0.000 0.258 107 T C 0.856 175.550 174.700 -0.010 0.000 1.031 107 T CA 0.422 62.511 62.100 -0.019 0.000 0.925 107 T CB 0.209 69.066 68.868 -0.019 0.000 1.036 107 T HN 1.603 nan 8.240 nan 0.000 0.544 108 G N 0.878 109.673 108.800 -0.009 0.000 2.331 108 G HA2 0.404 4.363 3.960 -0.002 0.000 0.402 108 G HA3 0.404 4.363 3.960 -0.002 0.000 0.402 108 G C -0.601 174.303 174.900 0.007 0.000 1.275 108 G CA -0.574 44.526 45.100 0.000 0.000 1.003 108 G HN 0.807 nan 8.290 nan 0.000 0.500 109 A N -1.092 121.741 122.820 0.022 0.000 2.462 109 A HA 0.656 4.975 4.320 -0.002 0.000 0.243 109 A C 0.257 177.864 177.584 0.038 0.000 1.076 109 A CA 0.528 52.589 52.037 0.041 0.000 0.773 109 A CB 0.724 19.764 19.000 0.067 0.000 1.010 109 A HN 1.902 nan 8.150 nan 0.000 0.493 110 V N 1.480 121.423 119.914 0.047 0.000 2.808 110 V HA 0.592 4.711 4.120 -0.002 0.000 0.308 110 V C 0.544 176.672 176.094 0.057 0.000 1.099 110 V CA -0.334 61.991 62.300 0.041 0.000 0.920 110 V CB 1.741 33.581 31.823 0.028 0.000 1.014 110 V HN 1.349 nan 8.190 nan 0.000 0.425 111 A N 2.879 125.728 122.820 0.048 0.000 2.386 111 A HA 0.649 4.968 4.320 -0.002 0.000 0.248 111 A C 1.551 179.168 177.584 0.055 0.000 1.082 111 A CA 0.488 52.555 52.037 0.050 0.000 0.789 111 A CB 0.553 19.574 19.000 0.035 0.000 1.025 111 A HN 1.590 nan 8.150 nan 0.000 0.490 112 A N 1.706 124.562 122.820 0.060 0.000 1.986 112 A HA 0.066 4.384 4.320 -0.002 0.000 0.220 112 A C 2.222 179.838 177.584 0.054 0.000 1.171 112 A CA 2.392 54.468 52.037 0.065 0.000 0.640 112 A CB -0.888 18.148 19.000 0.060 0.000 0.811 112 A HN 1.747 nan 8.150 nan 0.000 0.451 113 A N -1.086 121.759 122.820 0.041 0.000 2.119 113 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 113 A C 1.935 179.538 177.584 0.031 0.000 1.153 113 A CA 1.241 53.298 52.037 0.033 0.000 0.692 113 A CB -0.333 18.683 19.000 0.026 0.000 0.799 113 A HN 0.683 nan 8.150 nan 0.000 0.458 114 Q N -0.626 119.194 119.800 0.033 0.000 2.392 114 Q HA 0.205 4.543 4.340 -0.002 0.000 0.203 114 Q C 1.493 177.510 176.000 0.028 0.000 0.917 114 Q CA 0.096 55.916 55.803 0.027 0.000 0.939 114 Q CB -0.033 28.720 28.738 0.024 0.000 1.063 114 Q HN 0.663 nan 8.270 nan 0.000 0.516 115 L N 0.130 121.376 121.223 0.038 0.000 2.141 115 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 115 L C 1.315 178.204 176.870 0.031 0.000 1.094 115 L CA 0.728 55.589 54.840 0.036 0.000 0.763 115 L CB -1.061 41.034 42.059 0.060 0.000 0.908 115 L HN 0.307 nan 8.230 nan 0.000 0.437 116 G N -0.137 108.683 108.800 0.034 0.000 2.682 116 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.256 116 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.256 116 G C 0.082 175.003 174.900 0.034 0.000 1.333 116 G CA -0.380 44.737 45.100 0.030 0.000 0.904 116 G HN 0.586 nan 8.290 nan 0.000 0.569 117 A N -0.474 122.365 122.820 0.031 0.000 2.511 117 A HA 0.605 4.924 4.320 -0.002 0.000 0.242 117 A C 0.769 178.373 177.584 0.034 0.000 1.069 117 A CA 1.553 53.610 52.037 0.035 0.000 0.763 117 A CB 0.097 19.115 19.000 0.030 0.000 1.001 117 A HN 1.568 nan 8.150 nan 0.000 0.498 118 T N 2.664 117.241 114.554 0.039 0.000 2.876 118 T HA 0.533 4.882 4.350 -0.002 0.000 0.289 118 T C -0.458 174.258 174.700 0.027 0.000 1.014 118 T CA -0.347 61.764 62.100 0.019 0.000 0.986 118 T CB 1.069 69.938 68.868 0.002 0.000 1.021 118 T HN 0.458 nan 8.240 nan 0.000 0.458 119 L N 4.823 126.059 121.223 0.021 0.000 2.277 119 L HA 0.327 4.665 4.340 -0.002 0.000 0.284 119 L C -1.318 175.546 176.870 -0.009 0.000 1.028 119 L CA -2.096 52.776 54.840 0.054 0.000 0.835 119 L CB 1.857 44.001 42.059 0.143 0.000 1.215 119 L HN 0.454 nan 8.230 nan 0.000 0.425 120 P HA -0.101 nan 4.420 nan 0.000 0.242 120 P C -0.077 177.236 177.300 0.022 0.000 1.197 120 P CA 0.832 63.908 63.100 -0.040 0.000 0.765 120 P CB 0.105 31.901 31.700 0.160 0.000 0.936 121 H N -0.773 118.276 119.070 -0.036 0.000 3.287 121 H HA 0.334 4.889 4.556 -0.002 0.000 0.329 121 H C -0.828 174.448 175.328 -0.088 0.000 1.130 121 H CA -0.361 55.649 56.048 -0.063 0.000 1.593 121 H CB 0.738 30.528 29.762 0.046 0.000 1.916 121 H HN -0.238 nan 8.280 nan 0.000 0.503 122 E N 2.490 122.533 120.200 -0.261 0.000 2.446 122 E HA 0.307 4.655 4.350 -0.002 0.000 0.276 122 E C -1.020 175.174 176.600 -0.676 0.000 0.969 122 E CA -0.895 55.369 56.400 -0.226 0.000 0.800 122 E CB 1.833 31.540 29.700 0.012 0.000 1.341 122 E HN 0.582 nan 8.360 nan 0.000 0.460 123 H N 0.728 119.571 119.070 -0.378 0.000 2.970 123 H HA 0.232 4.787 4.556 -0.002 0.000 0.315 123 H C 1.002 175.843 175.328 -0.812 0.000 0.992 123 H CA -0.258 55.503 56.048 -0.478 0.000 1.363 123 H CB 1.326 30.870 29.762 -0.363 0.000 1.532 123 H HN 0.120 nan 8.280 nan 0.000 0.514 124 V N 4.065 123.506 119.914 -0.789 0.000 2.237 124 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 124 V C 1.338 177.235 176.094 -0.328 0.000 1.046 124 V CA 1.751 63.491 62.300 -0.933 0.000 1.007 124 V CB -0.112 31.337 31.823 -0.623 0.000 0.638 124 V HN 0.638 nan 8.190 nan 0.000 0.445 125 I N -3.558 116.898 120.570 -0.190 0.000 2.646 125 I HA 0.726 4.895 4.170 -0.002 0.000 0.299 125 I C -1.156 174.850 176.117 -0.185 0.000 1.036 125 I CA -0.780 60.432 61.300 -0.146 0.000 1.074 125 I CB 2.294 40.171 38.000 -0.204 0.000 1.258 125 I HN 0.096 nan 8.210 nan 0.000 0.430 126 F N 2.846 122.523 119.950 -0.454 0.000 2.615 126 F HA 0.802 5.327 4.527 -0.003 0.000 0.312 126 F C -0.770 174.720 175.800 -0.517 0.000 1.119 126 F CA -0.238 57.417 58.000 -0.575 0.000 0.979 126 F CB 2.213 40.746 39.000 -0.779 0.000 1.266 126 F HN 0.780 nan 8.300 nan 0.000 0.444 127 G N 3.765 111.857 108.800 -1.179 0.000 2.662 127 G HA2 0.461 4.420 3.960 -0.002 0.000 0.302 127 G HA3 0.461 4.420 3.960 -0.002 0.000 0.302 127 G C -2.178 172.263 174.900 -0.766 0.000 1.389 127 G CA -0.592 44.005 45.100 -0.839 0.000 0.998 127 G HN 0.507 nan 8.290 nan 0.000 0.502 128 Y N 1.462 121.768 120.300 0.010 0.000 2.497 128 Y HA 0.245 4.794 4.550 -0.001 0.000 0.334 128 Y C -1.587 174.391 175.900 0.130 0.000 1.199 128 Y CA -1.321 56.833 58.100 0.091 0.000 1.425 128 Y CB 0.660 39.286 38.460 0.276 0.000 1.291 128 Y HN 0.290 nan 8.280 nan 0.000 0.562 129 P HA 0.075 nan 4.420 nan 0.000 0.261 129 P C 0.539 177.892 177.300 0.089 0.000 1.183 129 P CA 1.860 65.030 63.100 0.118 0.000 0.761 129 P CB 0.352 32.099 31.700 0.078 0.000 0.785 130 G N 2.950 111.727 108.800 -0.039 0.000 2.255 130 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.196 130 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.196 130 G C 0.836 175.678 174.900 -0.096 0.000 0.998 130 G CA 0.197 45.257 45.100 -0.066 0.000 0.656 130 G HN 0.548 nan 8.290 nan 0.000 0.490 131 Y N 0.392 120.685 120.300 -0.011 0.000 2.207 131 Y HA 0.294 4.843 4.550 -0.002 0.000 0.287 131 Y C 2.676 178.559 175.900 -0.028 0.000 1.156 131 Y CA 1.648 59.742 58.100 -0.010 0.000 1.182 131 Y CB -0.952 37.495 38.460 -0.022 0.000 0.979 131 Y HN 0.520 nan 8.280 nan 0.000 0.521 132 A N 1.080 123.263 122.820 -1.061 0.000 2.178 132 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 132 A C 2.301 179.724 177.584 -0.269 0.000 1.157 132 A CA 1.227 52.895 52.037 -0.615 0.000 0.689 132 A CB -1.428 17.157 19.000 -0.692 0.000 0.787 132 A HN 0.668 nan 8.150 nan 0.000 0.465 133 G N -1.280 107.394 108.800 -0.210 0.000 2.777 133 G HA2 0.041 3.999 3.960 -0.002 0.000 0.211 133 G HA3 0.041 3.999 3.960 -0.002 0.000 0.211 133 G C 0.704 175.569 174.900 -0.058 0.000 1.149 133 G CA 0.820 45.852 45.100 -0.114 0.000 0.785 133 G HN 0.438 nan 8.290 nan 0.000 0.536 134 D N 0.019 120.397 120.400 -0.036 0.000 2.491 134 D HA 0.123 4.761 4.640 -0.002 0.000 0.228 134 D C 1.908 178.223 176.300 0.025 0.000 1.183 134 D CA -0.295 53.709 54.000 0.007 0.000 0.827 134 D CB 0.421 41.243 40.800 0.037 0.000 0.989 134 D HN -0.025 nan 8.370 nan 0.000 0.494 135 V N -0.413 119.506 119.914 0.007 0.000 2.626 135 V HA -0.184 3.935 4.120 -0.002 0.000 0.252 135 V C 1.934 178.049 176.094 0.034 0.000 1.067 135 V CA 2.124 64.443 62.300 0.032 0.000 1.081 135 V CB -0.288 31.541 31.823 0.009 0.000 0.686 135 V HN 0.295 nan 8.190 nan 0.000 0.468 136 T N 0.849 115.413 114.554 0.017 0.000 2.652 136 T HA -0.145 4.203 4.350 -0.002 0.000 0.267 136 T C 1.607 176.322 174.700 0.024 0.000 1.039 136 T CA 2.144 64.254 62.100 0.017 0.000 1.153 136 T CB -0.248 68.624 68.868 0.007 0.000 0.863 136 T HN 0.448 nan 8.240 nan 0.000 0.428 137 L N -0.159 121.078 121.223 0.024 0.000 2.585 137 L HA 0.333 4.672 4.340 -0.002 0.000 0.226 137 L C 1.502 178.395 176.870 0.038 0.000 1.113 137 L CA 0.051 54.906 54.840 0.026 0.000 0.876 137 L CB 0.286 42.355 42.059 0.017 0.000 1.072 137 L HN 0.264 nan 8.230 nan 0.000 0.468 138 G N 1.224 110.057 108.800 0.055 0.000 4.855 138 G HA2 0.283 4.242 3.960 -0.002 0.000 0.275 138 G HA3 0.283 4.242 3.960 -0.002 0.000 0.275 138 G C -2.707 172.265 174.900 0.120 0.000 1.282 138 G CA -0.507 44.641 45.100 0.079 0.000 0.930 138 G HN -0.120 nan 8.290 nan 0.000 0.575 139 P HA 0.206 nan 4.420 nan 0.000 0.272 139 P C -0.721 176.711 177.300 0.221 0.000 1.230 139 P CA -0.483 62.705 63.100 0.147 0.000 0.788 139 P CB 1.433 33.192 31.700 0.099 0.000 0.949 140 F N 2.140 122.126 119.950 0.060 0.000 2.438 140 F HA 0.186 4.711 4.527 -0.003 0.000 0.356 140 F C 0.392 176.223 175.800 0.053 0.000 1.099 140 F CA -0.520 57.508 58.000 0.047 0.000 1.185 140 F CB 0.073 39.072 39.000 -0.001 0.000 1.115 140 F HN 0.148 nan 8.300 nan 0.000 0.526 141 D N 5.430 125.629 120.400 -0.336 0.000 2.485 141 D HA 0.040 4.678 4.640 -0.002 0.000 0.221 141 D C 1.279 177.148 176.300 -0.719 0.000 1.112 141 D CA 0.102 53.908 54.000 -0.324 0.000 0.911 141 D CB -0.049 40.672 40.800 -0.131 0.000 1.019 141 D HN 0.720 nan 8.370 nan 0.000 0.516 142 H N 3.856 122.468 119.070 -0.763 0.000 2.353 142 H HA -0.188 4.366 4.556 -0.003 0.000 0.298 142 H C 1.315 176.455 175.328 -0.313 0.000 1.103 142 H CA 1.999 57.638 56.048 -0.681 0.000 1.293 142 H CB 0.297 29.958 29.762 -0.168 0.000 1.372 142 H HN 0.502 nan 8.280 nan 0.000 0.501 143 A N 0.976 123.805 122.820 0.015 0.000 1.902 143 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 143 A C 2.761 180.299 177.584 -0.077 0.000 1.181 143 A CA 1.921 53.978 52.037 0.033 0.000 0.623 143 A CB -1.053 17.966 19.000 0.031 0.000 0.818 143 A HN 0.567 nan 8.150 nan 0.000 0.443 144 A N -0.261 122.477 122.820 -0.137 0.000 1.930 144 A HA 0.223 4.542 4.320 -0.002 0.000 0.217 144 A C 2.482 179.943 177.584 -0.204 0.000 1.175 144 A CA 1.911 53.885 52.037 -0.104 0.000 0.627 144 A CB -0.931 18.049 19.000 -0.034 0.000 0.815 144 A HN 0.979 nan 8.150 nan 0.000 0.443 145 A N -0.352 122.164 122.820 -0.507 0.000 1.858 145 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 145 A C 2.123 179.650 177.584 -0.096 0.000 1.190 145 A CA 1.732 53.337 52.037 -0.720 0.000 0.617 145 A CB -0.714 17.621 19.000 -1.107 0.000 0.827 145 A HN 0.650 nan 8.150 nan 0.000 0.443 146 L N -0.258 120.945 121.223 -0.034 0.000 2.042 146 L HA -0.092 4.246 4.340 -0.002 0.000 0.210 146 L C 2.664 179.527 176.870 -0.011 0.000 1.076 146 L CA 2.194 57.035 54.840 0.002 0.000 0.749 146 L CB -0.722 41.304 42.059 -0.056 0.000 0.893 146 L HN 0.363 nan 8.230 nan 0.000 0.432 147 A N -1.928 120.881 122.820 -0.018 0.000 1.898 147 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 147 A C 2.510 180.100 177.584 0.011 0.000 1.181 147 A CA 1.781 53.815 52.037 -0.006 0.000 0.620 147 A CB -1.054 17.942 19.000 -0.007 0.000 0.819 147 A HN 0.494 nan 8.150 nan 0.000 0.442 148 S N -1.135 114.583 115.700 0.029 0.000 2.355 148 S HA -0.179 4.289 4.470 -0.002 0.000 0.222 148 S C 2.008 176.667 174.600 0.097 0.000 1.031 148 S CA 1.569 59.811 58.200 0.070 0.000 0.993 148 S CB -0.750 62.539 63.200 0.150 0.000 0.859 148 S HN 0.656 nan 8.310 nan 0.000 0.453 149 C N 1.657 121.057 119.300 0.167 0.000 2.429 149 C HA -0.030 4.429 4.460 -0.002 0.000 0.277 149 C C 3.098 178.188 174.990 0.167 0.000 1.262 149 C CA 1.499 60.698 59.018 0.302 0.000 1.733 149 C CB -1.737 26.227 27.740 0.374 0.000 2.010 149 C HN 0.886 nan 8.230 nan 0.000 0.483 150 T N -0.885 113.702 114.554 0.056 0.000 2.821 150 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 150 T C 1.537 176.219 174.700 -0.031 0.000 1.046 150 T CA 1.332 63.435 62.100 0.006 0.000 1.139 150 T CB -0.313 68.541 68.868 -0.022 0.000 0.871 150 T HN 0.403 nan 8.240 nan 0.000 0.454 151 E N 1.170 121.348 120.200 -0.037 0.000 2.110 151 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 151 E C 2.436 178.952 176.600 -0.140 0.000 0.988 151 E CA 1.322 57.679 56.400 -0.070 0.000 0.804 151 E CB -0.852 28.815 29.700 -0.054 0.000 0.745 151 E HN 0.565 nan 8.360 nan 0.000 0.458 152 T N 0.820 115.248 114.554 -0.211 0.000 2.857 152 T HA -0.035 4.313 4.350 -0.002 0.000 0.266 152 T C 1.854 176.253 174.700 -0.501 0.000 1.048 152 T CA 1.173 63.002 62.100 -0.452 0.000 1.139 152 T CB -0.103 68.300 68.868 -0.776 0.000 0.874 152 T HN 0.255 nan 8.240 nan 0.000 0.455 153 A N 1.809 124.432 122.820 -0.328 0.000 1.902 153 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 153 A C 2.363 179.875 177.584 -0.120 0.000 1.181 153 A CA 1.316 53.256 52.037 -0.162 0.000 0.623 153 A CB -0.445 18.575 19.000 0.034 0.000 0.818 153 A HN 0.374 nan 8.150 nan 0.000 0.443 154 R N -0.689 119.748 120.500 -0.104 0.000 2.092 154 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 154 R C 2.489 178.735 176.300 -0.089 0.000 1.119 154 R CA 1.098 57.152 56.100 -0.076 0.000 0.970 154 R CB -0.426 29.837 30.300 -0.061 0.000 0.864 154 R HN 0.526 nan 8.270 nan 0.000 0.440 155 A N 1.243 123.986 122.820 -0.128 0.000 1.902 155 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 155 A C 2.164 179.686 177.584 -0.103 0.000 1.181 155 A CA 1.140 53.107 52.037 -0.117 0.000 0.623 155 A CB -0.536 18.374 19.000 -0.150 0.000 0.818 155 A HN 0.178 nan 8.150 nan 0.000 0.443 156 L N -0.676 120.465 121.223 -0.138 0.000 2.012 156 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 156 L C 2.583 179.430 176.870 -0.039 0.000 1.073 156 L CA 1.342 56.131 54.840 -0.085 0.000 0.748 156 L CB -0.528 41.475 42.059 -0.094 0.000 0.891 156 L HN 0.385 nan 8.230 nan 0.000 0.431 157 L N -0.611 120.590 121.223 -0.038 0.000 2.127 157 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 157 L C 2.789 179.648 176.870 -0.018 0.000 1.089 157 L CA 1.079 55.908 54.840 -0.019 0.000 0.757 157 L CB -0.755 41.293 42.059 -0.019 0.000 0.899 157 L HN 0.262 nan 8.230 nan 0.000 0.434 158 A N -0.275 122.528 122.820 -0.027 0.000 2.019 158 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 158 A C 2.133 179.710 177.584 -0.012 0.000 1.164 158 A CA 1.164 53.189 52.037 -0.021 0.000 0.644 158 A CB -0.292 18.691 19.000 -0.028 0.000 0.805 158 A HN 0.270 nan 8.150 nan 0.000 0.449 159 R N -1.147 119.346 120.500 -0.011 0.000 2.313 159 R HA 0.136 4.474 4.340 -0.002 0.000 0.199 159 R C 1.331 177.635 176.300 0.006 0.000 0.958 159 R CA 0.727 56.828 56.100 0.001 0.000 1.047 159 R CB -0.722 29.583 30.300 0.008 0.000 0.955 159 R HN 0.846 nan 8.270 nan 0.000 0.481 160 G N 1.179 109.981 108.800 0.003 0.000 2.176 160 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.253 160 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.253 160 G C 0.249 175.157 174.900 0.013 0.000 0.979 160 G CA -0.179 44.926 45.100 0.008 0.000 0.641 160 G HN 0.295 nan 8.290 nan 0.000 0.530 161 I N 0.941 121.520 120.570 0.015 0.000 2.471 161 I HA 0.185 4.353 4.170 -0.002 0.000 0.286 161 I C 1.416 177.545 176.117 0.020 0.000 1.079 161 I CA 0.258 61.573 61.300 0.025 0.000 1.398 161 I CB 1.203 39.225 38.000 0.038 0.000 1.403 161 I HN 0.205 nan 8.210 nan 0.000 0.530 162 Q N 3.374 123.186 119.800 0.020 0.000 2.246 162 Q HA 0.190 4.528 4.340 -0.002 0.000 0.222 162 Q C -0.419 175.589 176.000 0.014 0.000 0.851 162 Q CA 0.340 56.153 55.803 0.016 0.000 0.945 162 Q CB 1.066 29.812 28.738 0.013 0.000 1.122 162 Q HN 0.671 nan 8.270 nan 0.000 0.508 163 T N 0.185 114.746 114.554 0.012 0.000 2.933 163 T HA 0.505 4.853 4.350 -0.002 0.000 0.305 163 T C -1.137 173.552 174.700 -0.017 0.000 1.092 163 T CA -0.482 61.611 62.100 -0.011 0.000 1.008 163 T CB 2.454 71.300 68.868 -0.037 0.000 1.102 163 T HN -0.219 nan 8.240 nan 0.000 0.469 164 V N 2.374 122.268 119.914 -0.033 0.000 2.656 164 V HA 0.530 4.649 4.120 -0.002 0.000 0.307 164 V C -0.486 175.508 176.094 -0.166 0.000 1.051 164 V CA -0.811 61.463 62.300 -0.044 0.000 0.893 164 V CB 2.245 34.112 31.823 0.073 0.000 0.999 164 V HN 0.733 nan 8.190 nan 0.000 0.426 165 V N 3.726 123.494 119.914 -0.243 0.000 2.333 165 V HA 0.270 4.388 4.120 -0.002 0.000 0.274 165 V C 0.088 175.992 176.094 -0.318 0.000 1.028 165 V CA -0.349 61.750 62.300 -0.334 0.000 0.851 165 V CB 1.342 32.869 31.823 -0.492 0.000 1.000 165 V HN 0.899 nan 8.190 nan 0.000 0.456 166 D N 4.779 124.997 120.400 -0.303 0.000 2.336 166 D HA 0.264 4.903 4.640 -0.002 0.000 0.249 166 D C 0.650 176.744 176.300 -0.344 0.000 1.213 166 D CA -0.128 53.659 54.000 -0.355 0.000 0.870 166 D CB 1.968 42.596 40.800 -0.286 0.000 1.076 166 D HN 0.597 nan 8.370 nan 0.000 0.483 167 A N 3.480 125.972 122.820 -0.547 0.000 2.337 167 A HA 0.096 4.414 4.320 -0.002 0.000 0.227 167 A C 0.853 178.381 177.584 -0.092 0.000 1.259 167 A CA -0.194 51.561 52.037 -0.469 0.000 0.870 167 A CB -0.078 18.278 19.000 -1.073 0.000 0.927 167 A HN 0.497 nan 8.150 nan 0.000 0.497 168 T N 3.629 118.209 114.554 0.043 0.000 2.829 168 T HA 0.308 4.656 4.350 -0.002 0.000 0.293 168 T C -2.470 172.190 174.700 -0.067 0.000 0.970 168 T CA -0.454 61.722 62.100 0.125 0.000 1.168 168 T CB 0.513 69.417 68.868 0.060 0.000 0.911 168 T HN 0.203 nan 8.240 nan 0.000 0.535 169 P HA 0.214 nan 4.420 nan 0.000 0.272 169 P C 0.752 177.887 177.300 -0.275 0.000 1.230 169 P CA -0.549 62.437 63.100 -0.190 0.000 0.788 169 P CB 0.546 32.112 31.700 -0.223 0.000 0.949 170 N N 0.691 119.185 118.700 -0.342 0.000 2.132 170 N HA -0.129 4.610 4.740 -0.002 0.000 0.191 170 N C 1.605 176.834 175.510 -0.468 0.000 1.015 170 N CA 1.965 54.760 53.050 -0.426 0.000 0.864 170 N CB -0.708 37.422 38.487 -0.596 0.000 1.006 170 N HN 0.600 nan 8.380 nan 0.000 0.430 171 G N -2.149 106.324 108.800 -0.545 0.000 3.502 171 G HA2 0.110 4.069 3.960 -0.002 0.000 0.267 171 G HA3 0.110 4.069 3.960 -0.002 0.000 0.267 171 G C 0.172 174.931 174.900 -0.236 0.000 1.090 171 G CA -0.190 44.700 45.100 -0.349 0.000 0.795 171 G HN 0.288 nan 8.290 nan 0.000 0.535 172 C N 0.632 119.726 119.300 -0.345 0.000 2.647 172 C HA 0.604 5.063 4.460 -0.002 0.000 0.296 172 C C 1.792 176.368 174.990 -0.690 0.000 1.403 172 C CA -0.079 58.585 59.018 -0.590 0.000 1.781 172 C CB -0.804 26.418 27.740 -0.864 0.000 2.464 172 C HN 0.701 nan 8.230 nan 0.000 0.559 173 G N 1.318 109.899 108.800 -0.365 0.000 2.179 173 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.220 173 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.220 173 G C 0.337 175.049 174.900 -0.313 0.000 0.990 173 G CA -0.148 44.701 45.100 -0.418 0.000 0.646 173 G HN 0.577 nan 8.290 nan 0.000 0.517 174 R N 0.701 121.050 120.500 -0.253 0.000 2.500 174 R HA 0.158 4.497 4.340 -0.002 0.000 0.281 174 R C -0.470 175.740 176.300 -0.150 0.000 0.953 174 R CA 0.863 56.854 56.100 -0.182 0.000 1.108 174 R CB 0.047 30.252 30.300 -0.158 0.000 0.901 174 R HN 0.209 nan 8.270 nan 0.000 0.410 175 N N 5.391 124.026 118.700 -0.109 0.000 2.701 175 N HA 0.194 4.932 4.740 -0.002 0.000 0.258 175 N C -2.470 173.046 175.510 0.009 0.000 1.262 175 N CA -1.566 51.449 53.050 -0.058 0.000 0.780 175 N CB 1.823 40.254 38.487 -0.093 0.000 1.380 175 N HN 0.313 nan 8.380 nan 0.000 0.548 176 P HA -0.015 nan 4.420 nan 0.000 0.218 176 P C 1.075 178.384 177.300 0.016 0.000 1.149 176 P CA 1.044 64.140 63.100 -0.007 0.000 0.817 176 P CB 0.449 32.138 31.700 -0.019 0.000 0.785 177 A N -1.026 121.822 122.820 0.046 0.000 1.877 177 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 177 A C 2.107 179.749 177.584 0.096 0.000 1.186 177 A CA 1.373 53.450 52.037 0.065 0.000 0.620 177 A CB -1.798 17.254 19.000 0.086 0.000 0.822 177 A HN 0.120 nan 8.150 nan 0.000 0.443 178 F N 0.812 120.769 119.950 0.013 0.000 2.069 178 F HA -0.172 4.357 4.527 0.002 0.000 0.298 178 F C 1.994 177.786 175.800 -0.014 0.000 1.113 178 F CA 1.827 59.841 58.000 0.024 0.000 1.214 178 F CB -0.446 38.546 39.000 -0.012 0.000 0.978 178 F HN 0.143 nan 8.300 nan 0.000 0.474 179 L N 0.011 121.198 121.223 -0.060 0.000 2.081 179 L HA -0.271 4.067 4.340 -0.002 0.000 0.212 179 L C 2.740 179.507 176.870 -0.171 0.000 1.080 179 L CA 1.808 56.557 54.840 -0.152 0.000 0.754 179 L CB -0.850 41.161 42.059 -0.081 0.000 0.893 179 L HN 0.166 nan 8.230 nan 0.000 0.433 180 R N 0.621 121.054 120.500 -0.112 0.000 2.081 180 R HA -0.181 4.157 4.340 -0.002 0.000 0.235 180 R C 2.094 178.326 176.300 -0.114 0.000 1.131 180 R CA 1.650 57.698 56.100 -0.086 0.000 0.960 180 R CB -0.109 30.165 30.300 -0.044 0.000 0.856 180 R HN 0.443 nan 8.270 nan 0.000 0.436 181 E N -0.104 120.003 120.200 -0.156 0.000 2.058 181 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 181 E C 2.001 178.472 176.600 -0.215 0.000 0.997 181 E CA 1.780 58.081 56.400 -0.165 0.000 0.801 181 E CB -0.076 29.513 29.700 -0.185 0.000 0.746 181 E HN 0.168 nan 8.360 nan 0.000 0.450 182 V N 0.893 120.597 119.914 -0.351 0.000 2.392 182 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 182 V C 2.395 178.423 176.094 -0.111 0.000 1.059 182 V CA 1.968 64.118 62.300 -0.249 0.000 1.051 182 V CB -0.459 31.205 31.823 -0.266 0.000 0.658 182 V HN 0.250 nan 8.190 nan 0.000 0.455 183 S N -0.822 114.817 115.700 -0.101 0.000 2.377 183 S HA -0.146 4.323 4.470 -0.002 0.000 0.223 183 S C 1.956 176.529 174.600 -0.045 0.000 1.030 183 S CA 1.347 59.515 58.200 -0.054 0.000 0.970 183 S CB -0.123 63.046 63.200 -0.052 0.000 0.830 183 S HN 0.699 nan 8.310 nan 0.000 0.473 184 E N 0.750 120.917 120.200 -0.055 0.000 2.072 184 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 184 E C 2.288 178.867 176.600 -0.036 0.000 0.985 184 E CA 0.990 57.366 56.400 -0.039 0.000 0.801 184 E CB -0.266 29.413 29.700 -0.037 0.000 0.750 184 E HN 0.616 nan 8.360 nan 0.000 0.452 185 A N 0.690 123.481 122.820 -0.048 0.000 2.015 185 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 185 A C 2.269 179.836 177.584 -0.029 0.000 1.163 185 A CA 2.022 54.036 52.037 -0.038 0.000 0.646 185 A CB -0.438 18.532 19.000 -0.050 0.000 0.806 185 A HN 0.395 nan 8.150 nan 0.000 0.448 186 T N -6.696 107.841 114.554 -0.027 0.000 2.955 186 T HA 0.438 4.787 4.350 -0.002 0.000 0.251 186 T C 1.454 176.146 174.700 -0.013 0.000 1.002 186 T CA 1.064 63.153 62.100 -0.018 0.000 0.970 186 T CB 0.413 69.274 68.868 -0.012 0.000 1.091 186 T HN 1.665 nan 8.240 nan 0.000 0.495 187 G N 1.328 110.121 108.800 -0.013 0.000 2.176 187 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.253 187 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.253 187 G C -0.124 174.775 174.900 -0.002 0.000 0.979 187 G CA 0.116 45.211 45.100 -0.008 0.000 0.641 187 G HN 0.777 nan 8.290 nan 0.000 0.530 188 L N 1.321 122.547 121.223 0.004 0.000 2.416 188 L HA 0.606 4.945 4.340 -0.002 0.000 0.272 188 L C 0.573 177.448 176.870 0.009 0.000 1.161 188 L CA -0.034 54.817 54.840 0.019 0.000 0.845 188 L CB 0.745 42.835 42.059 0.052 0.000 1.119 188 L HN 0.338 nan 8.230 nan 0.000 0.464 189 Q N 4.970 124.772 119.800 0.003 0.000 2.261 189 Q HA 0.576 4.915 4.340 -0.002 0.000 0.252 189 Q C -1.146 174.836 176.000 -0.029 0.000 0.915 189 Q CA 0.015 55.810 55.803 -0.015 0.000 0.915 189 Q CB 1.635 30.365 28.738 -0.014 0.000 1.204 189 Q HN 0.594 nan 8.270 nan 0.000 0.421 190 I N 3.006 123.546 120.570 -0.050 0.000 2.533 190 I HA 0.272 4.441 4.170 -0.002 0.000 0.290 190 I C -1.260 174.799 176.117 -0.098 0.000 1.056 190 I CA -0.811 60.440 61.300 -0.082 0.000 1.057 190 I CB 1.556 39.500 38.000 -0.093 0.000 1.240 190 I HN 0.324 nan 8.210 nan 0.000 0.423 191 L N 6.125 127.269 121.223 -0.132 0.000 2.325 191 L HA 0.560 4.899 4.340 -0.002 0.000 0.279 191 L C 0.073 176.862 176.870 -0.134 0.000 1.054 191 L CA -0.195 54.571 54.840 -0.124 0.000 0.804 191 L CB 1.379 43.345 42.059 -0.154 0.000 1.200 191 L HN 0.758 nan 8.230 nan 0.000 0.436 192 C N 0.653 119.892 119.300 -0.102 0.000 2.531 192 C HA 1.012 5.470 4.460 -0.002 0.000 0.369 192 C C 0.288 175.230 174.990 -0.081 0.000 1.258 192 C CA -0.769 58.186 59.018 -0.105 0.000 1.876 192 C CB 1.099 28.787 27.740 -0.088 0.000 2.256 192 C HN 0.964 nan 8.230 nan 0.000 0.510 193 A N 0.267 123.040 122.820 -0.079 0.000 2.309 193 A HA 0.879 5.197 4.320 -0.002 0.000 0.317 193 A C -0.218 177.349 177.584 -0.029 0.000 1.134 193 A CA -0.280 51.727 52.037 -0.050 0.000 0.866 193 A CB 1.196 20.161 19.000 -0.058 0.000 1.329 193 A HN 1.387 nan 8.150 nan 0.000 0.477 194 T N -1.086 113.468 114.554 -0.000 0.000 2.928 194 T HA 0.671 5.020 4.350 -0.002 0.000 0.296 194 T C -0.360 174.386 174.700 0.077 0.000 1.000 194 T CA 0.501 62.622 62.100 0.036 0.000 0.989 194 T CB 0.856 69.750 68.868 0.043 0.000 1.005 194 T HN 2.380 nan 8.240 nan 0.000 0.442 195 G N 2.947 111.830 108.800 0.139 0.000 2.350 195 G HA2 0.408 4.367 3.960 -0.002 0.000 0.304 195 G HA3 0.408 4.367 3.960 -0.002 0.000 0.304 195 G C -2.204 172.838 174.900 0.237 0.000 1.421 195 G CA -0.824 44.406 45.100 0.216 0.000 0.934 195 G HN 0.584 nan 8.290 nan 0.000 0.632 196 F N -0.507 119.361 119.950 -0.136 0.000 2.575 196 F HA 0.761 5.287 4.527 -0.002 0.000 0.330 196 F C 0.311 176.067 175.800 -0.074 0.000 1.056 196 F CA -0.877 57.052 58.000 -0.118 0.000 0.964 196 F CB 1.554 40.459 39.000 -0.159 0.000 1.258 196 F HN 0.535 nan 8.300 nan 0.000 0.484 197 Y N 0.968 121.313 120.300 0.074 0.000 2.282 197 Y HA 0.182 4.731 4.550 -0.001 0.000 0.335 197 Y C 0.085 176.038 175.900 0.088 0.000 1.335 197 Y CA -1.570 56.568 58.100 0.064 0.000 1.529 197 Y CB 0.170 38.665 38.460 0.059 0.000 1.429 197 Y HN 0.488 nan 8.280 nan 0.000 0.563 198 Y N -0.222 120.027 120.300 -0.086 0.000 2.511 198 Y HA 0.124 4.672 4.550 -0.003 0.000 0.347 198 Y C 1.549 177.494 175.900 0.076 0.000 1.257 198 Y CA -0.271 57.801 58.100 -0.046 0.000 1.469 198 Y CB 0.076 38.409 38.460 -0.212 0.000 1.353 198 Y HN 0.768 nan 8.280 nan 0.000 0.617 199 E N 1.836 122.147 120.200 0.185 0.000 2.065 199 E HA -0.215 4.133 4.350 -0.002 0.000 0.201 199 E C 1.981 178.465 176.600 -0.192 0.000 1.016 199 E CA 1.772 58.173 56.400 0.001 0.000 0.818 199 E CB -0.621 29.137 29.700 0.098 0.000 0.749 199 E HN 1.089 nan 8.360 nan 0.000 0.453 200 G N -1.355 107.324 108.800 -0.202 0.000 2.848 200 G HA2 0.020 3.978 3.960 -0.002 0.000 0.208 200 G HA3 0.020 3.978 3.960 -0.002 0.000 0.208 200 G C 0.873 175.466 174.900 -0.510 0.000 1.152 200 G CA 0.495 45.460 45.100 -0.225 0.000 0.789 200 G HN 0.372 nan 8.290 nan 0.000 0.531 201 G N -1.107 107.074 108.800 -1.032 0.000 3.215 201 G HA2 0.464 4.423 3.960 -0.002 0.000 0.236 201 G HA3 0.464 4.423 3.960 -0.002 0.000 0.236 201 G C 0.594 175.440 174.900 -0.091 0.000 1.029 201 G CA 0.592 45.278 45.100 -0.690 0.000 0.909 201 G HN 0.551 nan 8.290 nan 0.000 0.543 202 G N -0.315 108.444 108.800 -0.069 0.000 2.753 202 G HA2 0.525 4.484 3.960 -0.002 0.000 0.285 202 G HA3 0.525 4.484 3.960 -0.002 0.000 0.285 202 G C 0.026 175.010 174.900 0.140 0.000 1.344 202 G CA 0.023 45.228 45.100 0.175 0.000 1.050 202 G HN 0.596 nan 8.290 nan 0.000 0.532 203 A N -0.126 122.815 122.820 0.202 0.000 3.056 203 A HA 0.471 4.789 4.320 -0.002 0.000 0.274 203 A C 1.330 179.146 177.584 0.387 0.000 1.661 203 A CA 0.072 52.236 52.037 0.211 0.000 1.363 203 A CB -0.656 18.432 19.000 0.147 0.000 1.139 203 A HN 0.467 nan 8.150 nan 0.000 0.598 204 T N 0.380 115.065 114.554 0.218 0.000 2.942 204 T HA -0.101 4.247 4.350 -0.002 0.000 0.265 204 T C 2.140 176.903 174.700 0.106 0.000 1.062 204 T CA 2.065 64.229 62.100 0.108 0.000 1.139 204 T CB -0.115 68.621 68.868 -0.221 0.000 0.883 204 T HN 0.664 nan 8.240 nan 0.000 0.468 205 T N 1.430 116.046 114.554 0.103 0.000 2.665 205 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 205 T C 1.562 176.387 174.700 0.209 0.000 1.035 205 T CA 1.560 63.722 62.100 0.104 0.000 1.151 205 T CB -0.644 68.256 68.868 0.054 0.000 0.862 205 T HN 0.455 nan 8.240 nan 0.000 0.438 206 Y N 1.099 121.452 120.300 0.089 0.000 2.053 206 Y HA -0.202 4.347 4.550 -0.002 0.000 0.277 206 Y C 1.940 177.863 175.900 0.038 0.000 1.159 206 Y CA 1.381 59.494 58.100 0.022 0.000 1.125 206 Y CB -0.618 37.797 38.460 -0.074 0.000 0.969 206 Y HN 0.161 nan 8.280 nan 0.000 0.492 207 F N 0.385 120.509 119.950 0.290 0.000 2.456 207 F HA -0.025 4.500 4.527 -0.003 0.000 0.298 207 F C 2.255 178.204 175.800 0.248 0.000 1.104 207 F CA 1.019 59.099 58.000 0.133 0.000 1.435 207 F CB -0.371 38.716 39.000 0.145 0.000 1.078 207 F HN -0.015 nan 8.300 nan 0.000 0.546 208 K N -0.584 120.109 120.400 0.488 0.000 2.097 208 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 208 K C 2.114 178.850 176.600 0.227 0.000 1.049 208 K CA 1.469 57.959 56.287 0.338 0.000 0.933 208 K CB -0.544 32.029 32.500 0.123 0.000 0.717 208 K HN 0.260 nan 8.250 nan 0.000 0.442 209 F N 2.425 122.397 119.950 0.036 0.000 2.084 209 F HA -0.140 4.386 4.527 -0.002 0.000 0.296 209 F C 2.182 177.944 175.800 -0.063 0.000 1.111 209 F CA 1.296 59.281 58.000 -0.025 0.000 1.224 209 F CB -0.057 38.912 39.000 -0.053 0.000 0.991 209 F HN -0.124 nan 8.300 nan 0.000 0.471 210 R N 0.794 121.206 120.500 -0.147 0.000 2.127 210 R HA -0.124 4.214 4.340 -0.002 0.000 0.238 210 R C 2.283 178.471 176.300 -0.187 0.000 1.134 210 R CA 1.259 57.188 56.100 -0.284 0.000 0.975 210 R CB -1.515 28.636 30.300 -0.250 0.000 0.865 210 R HN 0.429 nan 8.270 nan 0.000 0.447 211 A N 1.638 124.426 122.820 -0.053 0.000 2.067 211 A HA -0.119 4.199 4.320 -0.002 0.000 0.219 211 A C 2.283 179.821 177.584 -0.078 0.000 1.158 211 A CA 1.529 53.546 52.037 -0.033 0.000 0.661 211 A CB -0.308 18.724 19.000 0.052 0.000 0.801 211 A HN 0.454 nan 8.150 nan 0.000 0.452 212 S N -0.810 114.812 115.700 -0.130 0.000 2.496 212 S HA 0.140 4.609 4.470 -0.002 0.000 0.224 212 S C 1.317 175.798 174.600 -0.198 0.000 0.996 212 S CA 0.834 58.955 58.200 -0.133 0.000 0.927 212 S CB -0.295 62.837 63.200 -0.114 0.000 0.774 212 S HN 0.406 nan 8.310 nan 0.000 0.524 213 L N 0.684 121.727 121.223 -0.300 0.000 2.693 213 L HA 0.526 4.865 4.340 -0.002 0.000 0.235 213 L C 1.151 177.914 176.870 -0.179 0.000 1.127 213 L CA 0.097 54.771 54.840 -0.277 0.000 0.914 213 L CB 0.523 42.319 42.059 -0.439 0.000 1.193 213 L HN 0.555 nan 8.230 nan 0.000 0.502 214 G N -1.441 107.273 108.800 -0.144 0.000 2.348 214 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.296 214 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.296 214 G C -1.724 173.129 174.900 -0.078 0.000 1.258 214 G CA -0.554 44.487 45.100 -0.097 0.000 0.868 214 G HN -0.215 nan 8.290 nan 0.000 0.488 215 D N 1.235 121.598 120.400 -0.061 0.000 2.551 215 D HA 0.491 5.129 4.640 -0.002 0.000 0.223 215 D C 1.516 177.780 176.300 -0.060 0.000 1.144 215 D CA 0.497 54.461 54.000 -0.060 0.000 1.025 215 D CB 0.697 41.466 40.800 -0.051 0.000 1.085 215 D HN 0.583 nan 8.370 nan 0.000 0.506 216 A N 3.025 125.801 122.820 -0.073 0.000 1.969 216 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 216 A C 1.979 179.423 177.584 -0.233 0.000 1.169 216 A CA 1.085 53.072 52.037 -0.083 0.000 0.635 216 A CB -0.272 18.705 19.000 -0.039 0.000 0.810 216 A HN 0.592 nan 8.150 nan 0.000 0.445 217 E N 0.238 120.304 120.200 -0.224 0.000 2.070 217 E HA -0.192 4.157 4.350 -0.002 0.000 0.197 217 E C 2.037 178.540 176.600 -0.162 0.000 1.004 217 E CA 1.621 57.867 56.400 -0.256 0.000 0.805 217 E CB -0.126 29.468 29.700 -0.176 0.000 0.744 217 E HN 0.556 nan 8.360 nan 0.000 0.451 218 S N 0.543 116.190 115.700 -0.088 0.000 2.399 218 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 218 S C 1.661 176.301 174.600 0.066 0.000 1.022 218 S CA 1.258 59.461 58.200 0.005 0.000 0.983 218 S CB -0.199 62.995 63.200 -0.010 0.000 0.803 218 S HN 0.349 nan 8.310 nan 0.000 0.480 219 E N 0.787 120.987 120.200 0.001 0.000 2.107 219 E HA -0.009 4.340 4.350 -0.002 0.000 0.191 219 E C 1.904 178.487 176.600 -0.029 0.000 0.982 219 E CA 0.802 57.239 56.400 0.062 0.000 0.809 219 E CB -0.223 29.585 29.700 0.181 0.000 0.756 219 E HN 0.487 nan 8.360 nan 0.000 0.459 220 I N 0.585 120.977 120.570 -0.297 0.000 2.315 220 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 220 I C 2.474 178.483 176.117 -0.180 0.000 1.117 220 I CA 0.952 61.965 61.300 -0.477 0.000 1.404 220 I CB -0.230 37.212 38.000 -0.930 0.000 1.071 220 I HN 0.143 nan 8.210 nan 0.000 0.419 221 Y N 2.027 122.212 120.300 -0.192 0.000 2.200 221 Y HA -0.220 4.329 4.550 -0.002 0.000 0.290 221 Y C 2.307 178.180 175.900 -0.045 0.000 1.137 221 Y CA 1.590 59.628 58.100 -0.103 0.000 1.163 221 Y CB -0.252 38.152 38.460 -0.093 0.000 0.988 221 Y HN 0.137 nan 8.280 nan 0.000 0.518 222 E N 0.177 120.290 120.200 -0.144 0.000 2.110 222 E HA -0.240 4.108 4.350 -0.002 0.000 0.193 222 E C 2.268 178.774 176.600 -0.158 0.000 0.988 222 E CA 1.476 57.760 56.400 -0.195 0.000 0.804 222 E CB -0.234 29.480 29.700 0.023 0.000 0.745 222 E HN 0.626 nan 8.360 nan 0.000 0.458 223 M N 0.242 119.809 119.600 -0.056 0.000 2.099 223 M HA -0.188 4.291 4.480 -0.002 0.000 0.262 223 M C 2.143 178.428 176.300 -0.025 0.000 1.067 223 M CA 1.551 56.864 55.300 0.021 0.000 1.124 223 M CB 0.004 32.691 32.600 0.145 0.000 1.353 223 M HN 0.118 nan 8.290 nan 0.000 0.410 224 M N -0.578 118.982 119.600 -0.067 0.000 2.108 224 M HA -0.228 4.251 4.480 -0.002 0.000 0.261 224 M C 2.376 178.596 176.300 -0.133 0.000 1.066 224 M CA 1.862 57.122 55.300 -0.066 0.000 1.107 224 M CB -0.648 31.917 32.600 -0.059 0.000 1.356 224 M HN 0.339 nan 8.290 nan 0.000 0.406 225 R N -0.179 120.154 120.500 -0.278 0.000 2.092 225 R HA -0.110 4.228 4.340 -0.002 0.000 0.231 225 R C 1.888 178.098 176.300 -0.149 0.000 1.119 225 R CA 1.808 57.748 56.100 -0.268 0.000 0.970 225 R CB -0.203 29.798 30.300 -0.499 0.000 0.864 225 R HN 0.268 nan 8.270 nan 0.000 0.440 226 T N 0.873 115.355 114.554 -0.120 0.000 2.777 226 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 226 T C 1.366 176.045 174.700 -0.036 0.000 1.040 226 T CA 1.421 63.486 62.100 -0.058 0.000 1.141 226 T CB -0.055 68.795 68.868 -0.029 0.000 0.868 226 T HN 0.424 nan 8.240 nan 0.000 0.444 227 E N 0.432 120.615 120.200 -0.030 0.000 2.106 227 E HA -0.055 4.294 4.350 -0.002 0.000 0.192 227 E C 2.276 178.859 176.600 -0.028 0.000 0.984 227 E CA 0.741 57.132 56.400 -0.016 0.000 0.806 227 E CB -0.096 29.607 29.700 0.005 0.000 0.750 227 E HN 0.258 nan 8.360 nan 0.000 0.458 228 V N 1.147 121.035 119.914 -0.042 0.000 2.488 228 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 228 V C 2.528 178.590 176.094 -0.052 0.000 1.046 228 V CA 2.117 64.387 62.300 -0.050 0.000 1.053 228 V CB -0.202 31.588 31.823 -0.055 0.000 0.679 228 V HN 0.469 nan 8.190 nan 0.000 0.458 229 T N -3.606 110.921 114.554 -0.045 0.000 3.015 229 T HA 0.127 4.475 4.350 -0.002 0.000 0.250 229 T C 1.371 176.061 174.700 -0.016 0.000 1.057 229 T CA 0.699 62.781 62.100 -0.030 0.000 1.066 229 T CB 0.334 69.189 68.868 -0.022 0.000 0.959 229 T HN 0.519 nan 8.240 nan 0.000 0.488 230 E N 0.376 120.565 120.200 -0.018 0.000 2.444 230 E HA 0.530 4.879 4.350 -0.002 0.000 0.203 230 E C 0.840 177.436 176.600 -0.007 0.000 0.847 230 E CA 0.096 56.491 56.400 -0.008 0.000 1.142 230 E CB 1.201 30.899 29.700 -0.005 0.000 1.125 230 E HN 0.567 nan 8.360 nan 0.000 0.521 231 G N 0.672 109.466 108.800 -0.009 0.000 2.339 231 G HA2 0.267 4.226 3.960 -0.002 0.000 0.302 231 G HA3 0.267 4.226 3.960 -0.002 0.000 0.302 231 G C -1.770 173.128 174.900 -0.002 0.000 1.425 231 G CA -1.046 44.050 45.100 -0.006 0.000 0.899 231 G HN 0.010 nan 8.290 nan 0.000 0.619 232 I N 1.246 121.815 120.570 -0.002 0.000 2.377 232 I HA 0.498 4.667 4.170 -0.002 0.000 0.293 232 I C 1.241 177.360 176.117 0.003 0.000 0.987 232 I CA 0.424 61.725 61.300 0.002 0.000 1.185 232 I CB 1.741 39.736 38.000 -0.007 0.000 1.341 232 I HN 1.799 nan 8.210 nan 0.000 0.455 233 A N 4.943 127.769 122.820 0.010 0.000 2.748 233 A HA -0.152 4.167 4.320 -0.002 0.000 0.297 233 A C 1.421 179.009 177.584 0.007 0.000 1.508 233 A CA 0.885 52.926 52.037 0.008 0.000 0.799 233 A CB -2.016 16.983 19.000 -0.001 0.000 1.011 233 A HN 1.827 nan 8.150 nan 0.000 0.500 234 G N -2.358 106.447 108.800 0.009 0.000 2.168 234 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.257 234 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.257 234 G C 1.357 176.260 174.900 0.006 0.000 0.997 234 G CA 1.823 46.928 45.100 0.008 0.000 0.708 234 G HN 2.443 nan 8.290 nan 0.000 0.520 235 T N -3.536 111.021 114.554 0.005 0.000 3.044 235 T HA 0.434 4.782 4.350 -0.002 0.000 0.250 235 T C 2.443 177.144 174.700 0.002 0.000 1.081 235 T CA 1.609 63.711 62.100 0.004 0.000 1.040 235 T CB 0.367 69.237 68.868 0.004 0.000 0.962 235 T HN 2.117 nan 8.240 nan 0.000 0.506 236 G N 1.615 110.416 108.800 0.001 0.000 2.234 236 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 236 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 236 G C 0.057 174.955 174.900 -0.004 0.000 0.987 236 G CA 0.111 45.211 45.100 -0.000 0.000 0.625 236 G HN 0.668 nan 8.290 nan 0.000 0.532 237 I N 1.579 122.145 120.570 -0.007 0.000 2.396 237 I HA 0.393 4.562 4.170 -0.002 0.000 0.289 237 I C 0.974 177.080 176.117 -0.017 0.000 1.056 237 I CA -0.422 60.870 61.300 -0.013 0.000 1.365 237 I CB 0.782 38.773 38.000 -0.015 0.000 1.407 237 I HN 0.053 nan 8.210 nan 0.000 0.509 238 R N 4.356 124.842 120.500 -0.022 0.000 2.598 238 R HA 0.690 5.028 4.340 -0.002 0.000 0.279 238 R C -0.262 176.017 176.300 -0.034 0.000 0.984 238 R CA -0.743 55.341 56.100 -0.028 0.000 0.999 238 R CB 1.519 31.799 30.300 -0.033 0.000 1.114 238 R HN 0.732 nan 8.270 nan 0.000 0.493 239 A N 0.858 123.658 122.820 -0.033 0.000 2.401 239 A HA 0.340 4.659 4.320 -0.002 0.000 0.259 239 A C 1.064 178.626 177.584 -0.037 0.000 1.103 239 A CA -0.047 51.970 52.037 -0.034 0.000 0.789 239 A CB 0.515 19.500 19.000 -0.024 0.000 1.035 239 A HN 0.941 nan 8.150 nan 0.000 0.491 240 G N 0.682 109.463 108.800 -0.032 0.000 2.986 240 G HA2 0.397 4.356 3.960 -0.002 0.000 0.213 240 G HA3 0.397 4.356 3.960 -0.002 0.000 0.213 240 G C 0.345 175.266 174.900 0.035 0.000 1.156 240 G CA 0.950 46.041 45.100 -0.014 0.000 0.763 240 G HN 1.710 nan 8.290 nan 0.000 0.547 241 V N -2.528 117.403 119.914 0.027 0.000 3.147 241 V HA 0.722 4.841 4.120 -0.002 0.000 0.306 241 V C -0.669 175.440 176.094 0.024 0.000 1.209 241 V CA -1.514 60.824 62.300 0.063 0.000 1.023 241 V CB 1.965 33.856 31.823 0.113 0.000 1.059 241 V HN -0.035 nan 8.190 nan 0.000 0.435 245 A N 1.089 124.024 122.820 0.192 0.000 2.547 245 A HA 0.891 5.210 4.320 -0.002 0.000 0.297 245 A C -0.889 176.961 177.584 0.444 0.000 1.056 245 A CA -0.112 52.131 52.037 0.344 0.000 0.688 245 A CB 2.099 21.253 19.000 0.257 0.000 1.282 245 A HN 0.691 nan 8.150 nan 0.000 0.400 246 S N 0.649 116.601 115.700 0.419 0.000 2.677 246 S HA 0.867 5.335 4.470 -0.002 0.000 0.304 246 S C 0.089 174.801 174.600 0.186 0.000 1.108 246 S CA -0.447 57.937 58.200 0.306 0.000 0.944 246 S CB 1.553 64.864 63.200 0.185 0.000 1.127 246 S HN 0.865 nan 8.310 nan 0.000 0.511 247 S N 0.273 116.069 115.700 0.160 0.000 2.655 247 S HA 0.391 4.860 4.470 -0.002 0.000 0.265 247 S C 1.310 175.921 174.600 0.018 0.000 1.240 247 S CA -0.849 57.414 58.200 0.105 0.000 0.986 247 S CB 0.767 64.072 63.200 0.176 0.000 0.985 247 S HN 0.751 nan 8.310 nan 0.000 0.562 248 R N 0.709 121.206 120.500 -0.005 0.000 2.062 248 R HA -0.095 4.244 4.340 -0.002 0.000 0.231 248 R C 0.456 176.752 176.300 -0.007 0.000 1.136 248 R CA 1.617 57.702 56.100 -0.026 0.000 0.948 248 R CB -0.472 29.808 30.300 -0.033 0.000 0.845 248 R HN 0.592 nan 8.270 nan 0.000 0.430 249 D N -0.449 119.956 120.400 0.009 0.000 2.347 249 D HA 0.147 4.786 4.640 -0.002 0.000 0.213 249 D C 0.074 176.379 176.300 0.008 0.000 0.985 249 D CA 0.775 54.780 54.000 0.008 0.000 0.879 249 D CB 0.813 41.621 40.800 0.013 0.000 0.919 249 D HN 0.331 nan 8.370 nan 0.000 0.526 250 A N -0.356 122.471 122.820 0.012 0.000 2.522 250 A HA 0.428 4.747 4.320 -0.002 0.000 0.291 250 A C -1.565 176.015 177.584 -0.006 0.000 1.039 250 A CA -0.778 51.257 52.037 -0.003 0.000 0.643 250 A CB 0.228 19.230 19.000 0.003 0.000 1.310 250 A HN -0.005 nan 8.150 nan 0.000 0.436 251 I N 2.747 123.282 120.570 -0.059 0.000 2.281 251 I HA 0.267 4.436 4.170 -0.002 0.000 0.293 251 I C 1.241 177.334 176.117 -0.041 0.000 1.085 251 I CA -0.092 61.143 61.300 -0.108 0.000 1.257 251 I CB 0.999 38.800 38.000 -0.333 0.000 1.430 251 I HN 0.785 nan 8.210 nan 0.000 0.489 252 T N 3.556 118.146 114.554 0.059 0.000 2.855 252 T HA 0.128 4.476 4.350 -0.002 0.000 0.314 252 T C -1.684 173.085 174.700 0.115 0.000 1.077 252 T CA -1.205 60.958 62.100 0.105 0.000 1.095 252 T CB 0.982 69.959 68.868 0.182 0.000 0.987 252 T HN 0.273 nan 8.240 nan 0.000 0.546 253 P HA -0.127 nan 4.420 nan 0.000 0.216 253 P C 1.175 178.569 177.300 0.156 0.000 1.153 253 P CA 1.095 64.253 63.100 0.096 0.000 0.858 253 P CB -0.221 31.531 31.700 0.085 0.000 0.789 254 Y N 1.292 121.664 120.300 0.119 0.000 2.128 254 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 254 Y C 2.037 178.135 175.900 0.330 0.000 1.154 254 Y CA 1.777 59.993 58.100 0.194 0.000 1.149 254 Y CB -0.823 37.759 38.460 0.205 0.000 0.976 254 Y HN 0.001 nan 8.280 nan 0.000 0.505 255 E N -0.091 120.290 120.200 0.302 0.000 2.110 255 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 255 E C 2.089 178.902 176.600 0.354 0.000 0.988 255 E CA 1.410 58.008 56.400 0.330 0.000 0.804 255 E CB -0.239 29.663 29.700 0.336 0.000 0.745 255 E HN 0.662 nan 8.360 nan 0.000 0.458 256 Q N 0.332 120.220 119.800 0.147 0.000 2.364 256 Q HA -0.119 4.220 4.340 -0.002 0.000 0.209 256 Q C 2.147 178.204 176.000 0.095 0.000 0.977 256 Q CA 0.631 56.493 55.803 0.099 0.000 0.885 256 Q CB -0.083 28.644 28.738 -0.018 0.000 0.941 256 Q HN 0.353 nan 8.270 nan 0.000 0.464 257 L N -0.888 120.320 121.223 -0.026 0.000 2.083 257 L HA -0.163 4.175 4.340 -0.002 0.000 0.209 257 L C 1.827 178.499 176.870 -0.329 0.000 1.083 257 L CA 1.162 55.852 54.840 -0.251 0.000 0.752 257 L CB -0.359 41.401 42.059 -0.498 0.000 0.899 257 L HN 0.171 nan 8.230 nan 0.000 0.433 258 F N -1.286 118.603 119.950 -0.102 0.000 2.234 258 F HA -0.096 4.429 4.527 -0.002 0.000 0.296 258 F C 2.149 177.948 175.800 -0.002 0.000 1.089 258 F CA 0.987 58.934 58.000 -0.087 0.000 1.343 258 F CB -0.617 38.324 39.000 -0.099 0.000 1.040 258 F HN -0.128 nan 8.300 nan 0.000 0.498 259 F N 0.610 120.630 119.950 0.118 0.000 2.171 259 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 259 F C 2.358 178.170 175.800 0.021 0.000 1.090 259 F CA 1.252 59.294 58.000 0.070 0.000 1.293 259 F CB -0.596 38.434 39.000 0.051 0.000 1.013 259 F HN -0.174 nan 8.300 nan 0.000 0.486 260 R N -0.291 120.309 120.500 0.166 0.000 2.073 260 R HA -0.038 4.301 4.340 -0.002 0.000 0.229 260 R C 2.446 178.765 176.300 0.031 0.000 1.120 260 R CA 1.122 57.260 56.100 0.064 0.000 0.967 260 R CB -0.831 29.471 30.300 0.003 0.000 0.862 260 R HN 0.255 nan 8.270 nan 0.000 0.436 261 A N 1.600 124.423 122.820 0.004 0.000 1.877 261 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 261 A C 2.419 180.064 177.584 0.102 0.000 1.186 261 A CA 1.663 53.734 52.037 0.057 0.000 0.620 261 A CB -0.675 18.304 19.000 -0.035 0.000 0.822 261 A HN 0.379 nan 8.150 nan 0.000 0.443 262 A N 0.037 122.885 122.820 0.047 0.000 1.865 262 A HA 0.069 4.388 4.320 -0.002 0.000 0.217 262 A C 2.548 180.155 177.584 0.038 0.000 1.191 262 A CA 2.491 54.542 52.037 0.023 0.000 0.623 262 A CB -1.214 17.753 19.000 -0.054 0.000 0.826 262 A HN 1.182 nan 8.150 nan 0.000 0.444 263 A N -0.750 122.096 122.820 0.044 0.000 1.948 263 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 263 A C 2.276 179.893 177.584 0.055 0.000 1.177 263 A CA 1.885 53.950 52.037 0.046 0.000 0.636 263 A CB -0.505 18.527 19.000 0.054 0.000 0.815 263 A HN 0.553 nan 8.150 nan 0.000 0.449 264 R N -0.720 119.825 120.500 0.076 0.000 2.066 264 R HA -0.075 4.263 4.340 -0.002 0.000 0.232 264 R C 2.019 178.423 176.300 0.173 0.000 1.131 264 R CA 1.584 57.742 56.100 0.096 0.000 0.955 264 R CB -0.348 29.986 30.300 0.056 0.000 0.851 264 R HN 0.368 nan 8.270 nan 0.000 0.432 265 V N 0.990 121.022 119.914 0.197 0.000 2.407 265 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 265 V C 2.476 178.609 176.094 0.066 0.000 1.055 265 V CA 1.537 63.909 62.300 0.120 0.000 1.049 265 V CB -0.494 31.341 31.823 0.021 0.000 0.662 265 V HN 0.390 nan 8.190 nan 0.000 0.455 266 Q N 0.544 120.375 119.800 0.050 0.000 2.084 266 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 266 Q C 2.450 178.472 176.000 0.037 0.000 0.978 266 Q CA 1.765 57.585 55.803 0.030 0.000 0.844 266 Q CB -0.178 28.570 28.738 0.018 0.000 0.898 266 Q HN 0.582 nan 8.270 nan 0.000 0.426 267 R N 0.001 120.529 120.500 0.046 0.000 2.092 267 R HA -0.106 4.233 4.340 -0.002 0.000 0.231 267 R C 2.098 178.427 176.300 0.049 0.000 1.119 267 R CA 1.453 57.578 56.100 0.042 0.000 0.970 267 R CB -0.007 30.315 30.300 0.036 0.000 0.864 267 R HN 0.377 nan 8.270 nan 0.000 0.440 268 E N -0.852 119.389 120.200 0.068 0.000 2.299 268 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 268 E C 1.340 177.976 176.600 0.062 0.000 0.998 268 E CA 1.444 57.887 56.400 0.072 0.000 0.851 268 E CB 0.423 30.189 29.700 0.109 0.000 0.795 268 E HN 0.413 nan 8.360 nan 0.000 0.492 269 T N -4.624 109.961 114.554 0.052 0.000 2.969 269 T HA 0.306 4.654 4.350 -0.002 0.000 0.258 269 T C 1.574 176.308 174.700 0.057 0.000 0.962 269 T CA 0.330 62.459 62.100 0.049 0.000 0.903 269 T CB 0.925 69.801 68.868 0.014 0.000 1.177 269 T HN 0.190 nan 8.240 nan 0.000 0.511 270 G N 1.340 110.166 108.800 0.044 0.000 2.184 270 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.264 270 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.264 270 G C 0.312 175.221 174.900 0.016 0.000 0.975 270 G CA 0.169 45.293 45.100 0.040 0.000 0.642 270 G HN 1.017 nan 8.290 nan 0.000 0.536 271 V N 1.821 121.734 119.914 -0.002 0.000 2.928 271 V HA 0.382 4.500 4.120 -0.002 0.000 0.307 271 V C -1.108 174.978 176.094 -0.013 0.000 1.105 271 V CA -0.372 61.916 62.300 -0.019 0.000 1.223 271 V CB 0.901 32.709 31.823 -0.024 0.000 0.930 271 V HN 0.205 nan 8.190 nan 0.000 0.499 272 P HA 0.385 nan 4.420 nan 0.000 0.274 272 P C -0.873 176.425 177.300 -0.004 0.000 1.237 272 P CA -0.022 63.054 63.100 -0.040 0.000 0.793 272 P CB 0.525 32.203 31.700 -0.038 0.000 0.977 273 I N 2.467 123.022 120.570 -0.025 0.000 2.447 273 I HA 0.390 4.558 4.170 -0.002 0.000 0.287 273 I C 0.090 176.213 176.117 0.010 0.000 1.023 273 I CA -0.803 60.489 61.300 -0.014 0.000 1.083 273 I CB 1.030 39.003 38.000 -0.046 0.000 1.245 273 I HN 0.229 nan 8.210 nan 0.000 0.434 274 I N 3.084 123.685 120.570 0.053 0.000 2.648 274 I HA 0.787 4.956 4.170 -0.002 0.000 0.304 274 I C -0.096 176.058 176.117 0.062 0.000 1.009 274 I CA -0.285 61.069 61.300 0.089 0.000 1.114 274 I CB 2.213 40.319 38.000 0.177 0.000 1.293 274 I HN 0.536 nan 8.210 nan 0.000 0.449 275 T N 0.433 115.026 114.554 0.066 0.000 2.907 275 T HA 0.495 4.844 4.350 -0.002 0.000 0.290 275 T C -1.049 173.678 174.700 0.046 0.000 1.066 275 T CA -0.558 61.584 62.100 0.070 0.000 1.012 275 T CB 1.571 70.475 68.868 0.060 0.000 1.184 275 T HN 0.923 nan 8.240 nan 0.000 0.522 276 H N 0.166 119.227 119.070 -0.014 0.000 2.489 276 H HA 0.645 5.200 4.556 -0.003 0.000 0.343 276 H C -0.376 174.939 175.328 -0.023 0.000 1.086 276 H CA -0.408 55.565 56.048 -0.125 0.000 1.198 276 H CB 1.583 31.496 29.762 0.253 0.000 1.490 276 H HN 0.993 nan 8.280 nan 0.000 0.504 277 T N 1.988 116.347 114.554 -0.324 0.000 2.912 277 T HA 0.297 4.646 4.350 -0.002 0.000 0.288 277 T C -0.356 174.080 174.700 -0.441 0.000 1.030 277 T CA -1.148 60.849 62.100 -0.172 0.000 1.020 277 T CB 1.931 70.758 68.868 -0.068 0.000 1.056 277 T HN 0.562 nan 8.240 nan 0.000 0.480 278 Q N 0.818 120.461 119.800 -0.261 0.000 2.325 278 Q HA 0.351 4.690 4.340 -0.002 0.000 0.262 278 Q C -0.309 175.574 176.000 -0.194 0.000 0.968 278 Q CA -0.018 55.607 55.803 -0.296 0.000 0.877 278 Q CB 0.494 29.057 28.738 -0.292 0.000 1.253 278 Q HN 0.854 nan 8.270 nan 0.000 0.448 279 E N 3.205 123.289 120.200 -0.194 0.000 2.360 279 E HA -0.269 4.080 4.350 -0.002 0.000 0.238 279 E C 0.203 176.700 176.600 -0.171 0.000 1.186 279 E CA 0.544 56.850 56.400 -0.156 0.000 0.719 279 E CB -1.762 27.866 29.700 -0.119 0.000 1.236 279 E HN 1.143 nan 8.360 nan 0.000 0.386 280 G N 0.158 108.848 108.800 -0.182 0.000 2.249 280 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.273 280 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.273 280 G C -0.006 174.712 174.900 -0.304 0.000 1.036 280 G CA 1.028 45.977 45.100 -0.252 0.000 0.824 280 G HN 0.367 nan 8.290 nan 0.000 0.504 281 Q N -1.805 117.941 119.800 -0.090 0.000 2.484 281 Q HA 0.599 4.937 4.340 -0.002 0.000 0.285 281 Q C 0.582 176.651 176.000 0.115 0.000 1.097 281 Q CA -0.948 54.868 55.803 0.022 0.000 0.802 281 Q CB 1.484 30.199 28.738 -0.038 0.000 1.444 281 Q HN 0.155 nan 8.270 nan 0.000 0.429 282 Q N -1.317 118.566 119.800 0.140 0.000 2.342 282 Q HA -0.194 4.144 4.340 -0.002 0.000 0.196 282 Q C 0.898 176.897 176.000 -0.001 0.000 0.629 282 Q CA 1.262 57.095 55.803 0.049 0.000 1.365 282 Q CB -2.262 26.484 28.738 0.013 0.000 1.406 282 Q HN 1.071 nan 8.270 nan 0.000 0.840 283 G N 1.106 109.892 108.800 -0.022 0.000 2.446 283 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.217 283 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.217 283 G C -0.999 173.772 174.900 -0.215 0.000 1.168 283 G CA 1.283 46.279 45.100 -0.173 0.000 0.771 283 G HN 0.402 nan 8.290 nan 0.000 0.551 284 P HA -0.042 nan 4.420 nan 0.000 0.216 284 P C 1.795 179.003 177.300 -0.153 0.000 1.153 284 P CA 1.167 64.166 63.100 -0.168 0.000 0.848 284 P CB 0.048 31.665 31.700 -0.138 0.000 0.787 285 Q N -0.495 119.237 119.800 -0.113 0.000 2.084 285 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 285 Q C 2.290 178.199 176.000 -0.151 0.000 0.978 285 Q CA 1.584 57.316 55.803 -0.119 0.000 0.844 285 Q CB -0.929 27.752 28.738 -0.094 0.000 0.898 285 Q HN 0.383 nan 8.270 nan 0.000 0.426 286 Q N -0.539 119.197 119.800 -0.105 0.000 2.050 286 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 286 Q C 2.065 178.049 176.000 -0.026 0.000 0.980 286 Q CA 1.386 57.186 55.803 -0.005 0.000 0.840 286 Q CB -0.256 28.564 28.738 0.137 0.000 0.898 286 Q HN 0.449 nan 8.270 nan 0.000 0.424 287 A N 1.132 123.856 122.820 -0.161 0.000 1.877 287 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 287 A C 1.945 179.240 177.584 -0.482 0.000 1.186 287 A CA 1.806 53.680 52.037 -0.271 0.000 0.620 287 A CB -0.606 18.210 19.000 -0.306 0.000 0.822 287 A HN 0.399 nan 8.150 nan 0.000 0.443 288 E N -0.154 119.621 120.200 -0.708 0.000 2.038 288 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 288 E C 1.805 178.292 176.600 -0.190 0.000 1.000 288 E CA 1.705 57.798 56.400 -0.512 0.000 0.803 288 E CB -0.480 29.047 29.700 -0.288 0.000 0.750 288 E HN 0.404 nan 8.360 nan 0.000 0.448 289 L N 0.146 121.290 121.223 -0.131 0.000 2.046 289 L HA -0.050 4.288 4.340 -0.002 0.000 0.208 289 L C 2.234 179.121 176.870 0.028 0.000 1.077 289 L CA 1.675 56.485 54.840 -0.050 0.000 0.747 289 L CB -0.539 41.462 42.059 -0.097 0.000 0.896 289 L HN 0.324 nan 8.230 nan 0.000 0.432 290 L N -0.810 120.458 121.223 0.074 0.000 2.046 290 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 290 L C 2.527 179.420 176.870 0.038 0.000 1.077 290 L CA 1.789 56.688 54.840 0.097 0.000 0.747 290 L CB -1.086 41.032 42.059 0.097 0.000 0.896 290 L HN 0.515 nan 8.230 nan 0.000 0.432 291 T N -3.626 110.930 114.554 0.004 0.000 2.812 291 T HA -0.167 4.182 4.350 -0.002 0.000 0.264 291 T C 2.081 176.795 174.700 0.024 0.000 1.042 291 T CA 1.115 63.227 62.100 0.020 0.000 1.140 291 T CB -0.619 68.275 68.868 0.044 0.000 0.870 291 T HN 0.403 nan 8.240 nan 0.000 0.445 292 S N 2.071 117.778 115.700 0.012 0.000 2.419 292 S HA 0.002 4.471 4.470 -0.002 0.000 0.235 292 S C 1.884 176.492 174.600 0.015 0.000 1.019 292 S CA 0.831 59.040 58.200 0.015 0.000 0.982 292 S CB -1.013 62.188 63.200 0.003 0.000 0.789 292 S HN 0.574 nan 8.310 nan 0.000 0.490 293 L N 0.930 122.165 121.223 0.021 0.000 2.627 293 L HA 0.313 4.652 4.340 -0.002 0.000 0.233 293 L C 1.878 178.760 176.870 0.021 0.000 1.144 293 L CA 0.344 55.198 54.840 0.022 0.000 0.892 293 L CB -0.597 41.486 42.059 0.039 0.000 1.039 293 L HN 0.639 nan 8.230 nan 0.000 0.442 294 G N -0.189 108.624 108.800 0.021 0.000 2.175 294 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.244 294 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.244 294 G C 0.424 175.337 174.900 0.022 0.000 0.982 294 G CA -0.026 45.086 45.100 0.020 0.000 0.641 294 G HN 0.487 nan 8.290 nan 0.000 0.527 295 A N 0.016 122.852 122.820 0.025 0.000 2.386 295 A HA 0.503 4.821 4.320 -0.002 0.000 0.248 295 A C 0.413 178.008 177.584 0.017 0.000 1.082 295 A CA 0.510 52.560 52.037 0.022 0.000 0.789 295 A CB 0.356 19.370 19.000 0.022 0.000 1.025 295 A HN 0.397 nan 8.150 nan 0.000 0.490 296 D N 2.234 122.641 120.400 0.011 0.000 2.346 296 D HA 0.172 4.810 4.640 -0.002 0.000 0.260 296 D C -1.238 175.063 176.300 0.002 0.000 1.252 296 D CA -1.777 52.227 54.000 0.007 0.000 0.895 296 D CB 0.937 41.738 40.800 0.002 0.000 1.097 296 D HN 0.218 nan 8.370 nan 0.000 0.489 297 P HA -0.125 nan 4.420 nan 0.000 0.223 297 P C 0.730 178.030 177.300 -0.000 0.000 1.144 297 P CA 0.572 63.681 63.100 0.016 0.000 0.783 297 P CB 0.223 31.947 31.700 0.041 0.000 0.771 298 A N -0.336 122.478 122.820 -0.009 0.000 2.208 298 A HA 0.035 4.354 4.320 -0.002 0.000 0.209 298 A C 1.790 179.335 177.584 -0.066 0.000 1.161 298 A CA 0.521 52.542 52.037 -0.026 0.000 0.782 298 A CB -0.358 18.632 19.000 -0.017 0.000 0.816 298 A HN -0.021 nan 8.150 nan 0.000 0.477 299 R N -0.516 119.944 120.500 -0.067 0.000 2.629 299 R HA 0.430 4.769 4.340 -0.002 0.000 0.386 299 R C -0.874 175.360 176.300 -0.109 0.000 1.071 299 R CA 0.091 56.125 56.100 -0.110 0.000 1.104 299 R CB -0.057 30.200 30.300 -0.071 0.000 1.370 299 R HN 0.417 nan 8.270 nan 0.000 0.574 300 I N 1.024 121.546 120.570 -0.081 0.000 2.406 300 I HA 0.412 4.581 4.170 -0.002 0.000 0.290 300 I C -0.255 175.834 176.117 -0.047 0.000 0.999 300 I CA -0.556 60.712 61.300 -0.053 0.000 1.124 300 I CB 2.151 40.139 38.000 -0.019 0.000 1.289 300 I HN -0.180 nan 8.210 nan 0.000 0.441 301 M N 7.279 126.864 119.600 -0.026 0.000 2.085 301 M HA 0.483 4.962 4.480 -0.002 0.000 0.309 301 M C -1.336 174.980 176.300 0.028 0.000 0.947 301 M CA -0.693 54.614 55.300 0.011 0.000 0.918 301 M CB 1.008 33.639 32.600 0.052 0.000 1.504 301 M HN 0.363 nan 8.290 nan 0.000 0.420 302 I N 4.186 124.765 120.570 0.015 0.000 2.416 302 I HA 0.326 4.495 4.170 -0.002 0.000 0.288 302 I C 0.934 177.039 176.117 -0.021 0.000 1.051 302 I CA 0.143 61.442 61.300 -0.002 0.000 1.375 302 I CB 0.413 38.397 38.000 -0.027 0.000 1.407 302 I HN 0.776 nan 8.210 nan 0.000 0.516 303 G N 4.248 113.007 108.800 -0.069 0.000 2.531 303 G HA2 0.350 4.309 3.960 -0.002 0.000 0.313 303 G HA3 0.350 4.309 3.960 -0.002 0.000 0.313 303 G C 0.125 174.894 174.900 -0.218 0.000 1.238 303 G CA -0.326 44.673 45.100 -0.169 0.000 0.994 303 G HN 0.783 nan 8.290 nan 0.000 0.493 304 H N -1.150 117.830 119.070 -0.150 0.000 2.731 304 H HA -0.131 4.424 4.556 -0.003 0.000 0.305 304 H C 1.741 176.940 175.328 -0.214 0.000 1.132 304 H CA 0.842 56.766 56.048 -0.208 0.000 1.148 304 H CB -1.308 28.284 29.762 -0.283 0.000 1.379 304 H HN 0.312 nan 8.280 nan 0.000 0.398 305 M N 0.345 119.857 119.600 -0.146 0.000 2.557 305 M HA -0.060 4.418 4.480 -0.002 0.000 0.259 305 M C 1.483 177.547 176.300 -0.394 0.000 1.086 305 M CA 1.246 56.406 55.300 -0.233 0.000 1.096 305 M CB -0.314 32.154 32.600 -0.220 0.000 1.424 305 M HN 0.325 nan 8.290 nan 0.000 0.488 306 D N -0.891 119.188 120.400 -0.535 0.000 2.363 306 D HA -0.034 4.605 4.640 -0.002 0.000 0.220 306 D C 1.707 177.910 176.300 -0.162 0.000 0.994 306 D CA 0.801 54.516 54.000 -0.475 0.000 0.890 306 D CB -1.004 39.669 40.800 -0.213 0.000 0.906 306 D HN 0.327 nan 8.370 nan 0.000 0.530 307 G N -0.183 108.524 108.800 -0.156 0.000 2.598 307 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 307 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 307 G C 0.655 175.460 174.900 -0.160 0.000 1.131 307 G CA -0.103 44.910 45.100 -0.145 0.000 0.785 307 G HN 0.252 nan 8.290 nan 0.000 0.539 308 N N -0.010 118.599 118.700 -0.152 0.000 2.321 308 N HA 0.197 4.935 4.740 -0.002 0.000 0.299 308 N C 0.776 176.322 175.510 0.059 0.000 1.048 308 N CA 0.004 52.930 53.050 -0.207 0.000 0.836 308 N CB 1.851 39.940 38.487 -0.664 0.000 1.269 308 N HN -0.027 nan 8.380 nan 0.000 0.486 309 T N -1.582 112.986 114.554 0.024 0.000 3.105 309 T HA 0.103 4.452 4.350 -0.002 0.000 0.253 309 T C 0.139 174.903 174.700 0.107 0.000 1.047 309 T CA -0.243 61.905 62.100 0.080 0.000 0.944 309 T CB 0.014 68.898 68.868 0.028 0.000 1.016 309 T HN 0.316 nan 8.240 nan 0.000 0.544 310 D N 3.089 123.570 120.400 0.135 0.000 2.396 310 D HA 0.221 4.860 4.640 -0.002 0.000 0.225 310 D C -1.353 175.122 176.300 0.290 0.000 1.121 310 D CA -2.421 51.666 54.000 0.145 0.000 0.853 310 D CB 2.097 42.950 40.800 0.089 0.000 1.043 310 D HN 0.023 nan 8.370 nan 0.000 0.500 311 P HA -0.177 nan 4.420 nan 0.000 0.220 311 P C 1.041 178.504 177.300 0.272 0.000 1.144 311 P CA 0.746 63.979 63.100 0.222 0.000 0.800 311 P CB 0.260 32.015 31.700 0.091 0.000 0.772 312 A N -0.811 122.136 122.820 0.213 0.000 1.969 312 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 312 A C 2.306 179.996 177.584 0.176 0.000 1.169 312 A CA 1.222 53.356 52.037 0.162 0.000 0.635 312 A CB -1.782 17.290 19.000 0.121 0.000 0.810 312 A HN 0.174 nan 8.150 nan 0.000 0.445 313 Y N 0.597 120.936 120.300 0.065 0.000 2.145 313 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 313 Y C 2.362 178.183 175.900 -0.132 0.000 1.145 313 Y CA 2.415 60.481 58.100 -0.057 0.000 1.148 313 Y CB -0.471 37.907 38.460 -0.135 0.000 0.981 313 Y HN 0.533 nan 8.280 nan 0.000 0.507 314 H N -0.687 118.403 119.070 0.033 0.000 2.389 314 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 314 H C 2.275 177.495 175.328 -0.180 0.000 1.081 314 H CA 1.724 57.714 56.048 -0.098 0.000 1.345 314 H CB -0.246 29.527 29.762 0.018 0.000 1.393 314 H HN 0.244 nan 8.280 nan 0.000 0.520 315 R N 0.321 120.820 120.500 -0.003 0.000 2.075 315 R HA -0.119 4.219 4.340 -0.002 0.000 0.232 315 R C 2.246 178.512 176.300 -0.056 0.000 1.126 315 R CA 1.333 57.395 56.100 -0.063 0.000 0.963 315 R CB -0.029 30.307 30.300 0.060 0.000 0.858 315 R HN 0.469 nan 8.270 nan 0.000 0.435 316 E N -0.020 120.147 120.200 -0.056 0.000 2.077 316 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 316 E C 1.281 177.836 176.600 -0.075 0.000 0.989 316 E CA 1.692 58.052 56.400 -0.067 0.000 0.800 316 E CB 0.158 29.823 29.700 -0.058 0.000 0.746 316 E HN 0.233 nan 8.360 nan 0.000 0.452 317 T N 1.291 115.756 114.554 -0.148 0.000 2.737 317 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 317 T C 1.879 176.582 174.700 0.006 0.000 1.038 317 T CA 1.082 63.135 62.100 -0.078 0.000 1.144 317 T CB -0.196 68.511 68.868 -0.268 0.000 0.866 317 T HN 0.152 nan 8.240 nan 0.000 0.434 318 L N 0.524 121.698 121.223 -0.081 0.000 2.191 318 L HA -0.014 4.324 4.340 -0.002 0.000 0.212 318 L C 2.745 179.610 176.870 -0.008 0.000 1.103 318 L CA 0.925 55.725 54.840 -0.067 0.000 0.769 318 L CB -0.474 41.425 42.059 -0.265 0.000 0.908 318 L HN 0.127 nan 8.230 nan 0.000 0.438 319 R N -0.726 119.736 120.500 -0.063 0.000 2.211 319 R HA -0.176 4.162 4.340 -0.002 0.000 0.240 319 R C 1.986 178.156 176.300 -0.217 0.000 1.144 319 R CA 1.079 57.098 56.100 -0.134 0.000 0.992 319 R CB -0.140 30.026 30.300 -0.223 0.000 0.869 319 R HN 0.487 nan 8.270 nan 0.000 0.462 320 H N -1.779 117.288 119.070 -0.005 0.000 2.551 320 H HA 0.102 4.657 4.556 -0.002 0.000 0.266 320 H C 1.358 176.690 175.328 0.007 0.000 0.977 320 H CA 1.080 57.127 56.048 -0.002 0.000 1.163 320 H CB 0.816 30.570 29.762 -0.015 0.000 1.381 320 H HN 0.541 nan 8.280 nan 0.000 0.581 321 G N 0.863 109.716 108.800 0.088 0.000 2.195 321 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.246 321 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.246 321 G C 0.663 175.599 174.900 0.061 0.000 0.984 321 G CA 0.409 45.550 45.100 0.069 0.000 0.633 321 G HN 0.419 nan 8.290 nan 0.000 0.525 322 V N -0.856 119.099 119.914 0.069 0.000 3.083 322 V HA 0.825 4.943 4.120 -0.002 0.000 0.306 322 V C 0.760 176.874 176.094 0.034 0.000 1.077 322 V CA 0.102 62.426 62.300 0.039 0.000 1.073 322 V CB 1.473 33.316 31.823 0.034 0.000 1.081 322 V HN 0.443 nan 8.190 nan 0.000 0.474 323 S N 2.573 118.285 115.700 0.020 0.000 2.646 323 S HA 0.765 5.234 4.470 -0.002 0.000 0.276 323 S C -0.099 174.527 174.600 0.043 0.000 1.222 323 S CA -0.407 57.814 58.200 0.035 0.000 1.014 323 S CB 0.969 64.181 63.200 0.019 0.000 0.991 323 S HN 0.932 nan 8.310 nan 0.000 0.533 324 I N -1.092 119.525 120.570 0.079 0.000 2.892 324 I HA 0.964 5.133 4.170 -0.002 0.000 0.306 324 I C -0.754 175.465 176.117 0.169 0.000 1.078 324 I CA -1.373 59.983 61.300 0.092 0.000 1.032 324 I CB 2.044 40.102 38.000 0.096 0.000 1.229 324 I HN 0.583 nan 8.210 nan 0.000 0.435 325 A N 3.548 126.455 122.820 0.145 0.000 2.356 325 A HA 0.771 5.090 4.320 -0.002 0.000 0.310 325 A C -1.471 176.220 177.584 0.179 0.000 1.075 325 A CA -0.339 51.823 52.037 0.208 0.000 0.746 325 A CB 0.873 19.965 19.000 0.153 0.000 1.221 325 A HN 0.565 nan 8.150 nan 0.000 0.443 326 F N 2.522 122.510 119.950 0.062 0.000 2.351 326 F HA 0.271 4.797 4.527 -0.003 0.000 0.362 326 F C 0.327 176.149 175.800 0.037 0.000 1.131 326 F CA -0.773 57.262 58.000 0.057 0.000 1.187 326 F CB 1.175 40.193 39.000 0.030 0.000 1.434 326 F HN 0.657 nan 8.300 nan 0.000 0.553 327 D N -0.211 120.271 120.400 0.135 0.000 2.501 327 D HA 0.102 4.741 4.640 -0.002 0.000 0.224 327 D C 0.730 177.088 176.300 0.098 0.000 1.202 327 D CA -0.097 53.968 54.000 0.109 0.000 0.829 327 D CB 0.017 40.868 40.800 0.085 0.000 1.023 327 D HN 0.364 nan 8.370 nan 0.000 0.499 328 R N 0.661 121.207 120.500 0.077 0.000 2.700 328 R HA 0.349 4.687 4.340 -0.002 0.000 0.399 328 R C -0.032 176.342 176.300 0.122 0.000 1.115 328 R CA -0.487 55.653 56.100 0.067 0.000 1.058 328 R CB 0.756 30.976 30.300 -0.133 0.000 1.389 328 R HN 0.162 nan 8.270 nan 0.000 0.582 329 I N 0.999 121.675 120.570 0.177 0.000 2.662 329 I HA -0.014 4.155 4.170 -0.002 0.000 0.285 329 I C 1.258 177.627 176.117 0.419 0.000 1.161 329 I CA 1.093 62.526 61.300 0.221 0.000 1.415 329 I CB 0.610 38.686 38.000 0.127 0.000 1.385 329 I HN 0.592 nan 8.210 nan 0.000 0.552 330 G N 5.215 114.221 108.800 0.344 0.000 2.238 330 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 330 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 330 G C -0.193 174.758 174.900 0.085 0.000 0.996 330 G CA -0.524 44.722 45.100 0.244 0.000 0.632 330 G HN 0.484 nan 8.290 nan 0.000 0.503 331 L N 2.555 123.728 121.223 -0.083 0.000 2.282 331 L HA 0.676 5.014 4.340 -0.002 0.000 0.287 331 L C 0.078 176.820 176.870 -0.213 0.000 1.075 331 L CA -0.506 54.086 54.840 -0.415 0.000 0.839 331 L CB 0.491 42.002 42.059 -0.914 0.000 1.219 331 L HN 0.342 nan 8.230 nan 0.000 0.434 332 Q N 4.004 123.725 119.800 -0.131 0.000 2.331 332 Q HA 0.589 4.928 4.340 -0.002 0.000 0.267 332 Q C 0.902 176.858 176.000 -0.073 0.000 1.006 332 Q CA -0.290 55.469 55.803 -0.073 0.000 0.818 332 Q CB 1.762 30.490 28.738 -0.017 0.000 1.276 332 Q HN 0.897 nan 8.270 nan 0.000 0.450 333 G N 2.115 110.873 108.800 -0.070 0.000 2.257 333 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.267 333 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.267 333 G C 0.166 175.021 174.900 -0.074 0.000 0.984 333 G CA 0.547 45.611 45.100 -0.059 0.000 0.626 333 G HN 0.536 nan 8.290 nan 0.000 0.540 334 M N 1.159 120.693 119.600 -0.110 0.000 2.227 334 M HA 0.588 5.067 4.480 -0.002 0.000 0.349 334 M C 1.302 177.536 176.300 -0.109 0.000 1.443 334 M CA 1.200 56.430 55.300 -0.116 0.000 1.110 334 M CB 0.607 33.092 32.600 -0.191 0.000 1.773 334 M HN 1.585 nan 8.290 nan 0.000 0.463 335 V N 4.398 124.269 119.914 -0.072 0.000 0.690 335 V HA -0.308 3.811 4.120 -0.002 0.000 0.092 335 V C 0.855 176.908 176.094 -0.068 0.000 0.788 335 V CA 2.025 64.288 62.300 -0.062 0.000 3.100 335 V CB -1.489 30.297 31.823 -0.063 0.000 0.194 335 V HN 1.027 nan 8.190 nan 0.000 0.098 336 G N 0.512 109.265 108.800 -0.080 0.000 3.189 336 G HA2 0.356 4.314 3.960 -0.002 0.000 0.225 336 G HA3 0.356 4.314 3.960 -0.002 0.000 0.225 336 G C 0.332 175.176 174.900 -0.093 0.000 1.159 336 G CA 0.866 45.917 45.100 -0.081 0.000 0.763 336 G HN 0.994 nan 8.290 nan 0.000 0.549 337 T N 3.565 118.055 114.554 -0.107 0.000 2.928 337 T HA 0.257 4.606 4.350 -0.002 0.000 0.305 337 T C -1.719 172.933 174.700 -0.080 0.000 1.035 337 T CA -0.425 61.607 62.100 -0.114 0.000 1.145 337 T CB 1.780 70.556 68.868 -0.153 0.000 0.963 337 T HN 0.131 nan 8.240 nan 0.000 0.545 338 P HA 0.229 nan 4.420 nan 0.000 0.282 338 P C -0.117 177.174 177.300 -0.015 0.000 1.287 338 P CA -0.556 62.526 63.100 -0.030 0.000 0.792 338 P CB 0.384 32.076 31.700 -0.013 0.000 1.163 339 T N -2.952 111.605 114.554 0.005 0.000 2.874 339 T HA 0.178 4.527 4.350 -0.002 0.000 0.281 339 T C 0.849 175.579 174.700 0.049 0.000 0.994 339 T CA -0.398 61.716 62.100 0.022 0.000 1.015 339 T CB 0.051 68.934 68.868 0.024 0.000 1.028 339 T HN 0.184 nan 8.240 nan 0.000 0.523 340 D N 0.886 121.331 120.400 0.075 0.000 2.264 340 D HA 0.009 4.648 4.640 -0.002 0.000 0.208 340 D C 2.206 178.550 176.300 0.073 0.000 0.966 340 D CA 1.295 55.356 54.000 0.101 0.000 0.864 340 D CB -0.570 40.325 40.800 0.159 0.000 0.933 340 D HN 0.749 nan 8.370 nan 0.000 0.499 341 A N 0.693 123.547 122.820 0.057 0.000 1.969 341 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 341 A C 2.016 179.623 177.584 0.037 0.000 1.169 341 A CA 1.115 53.176 52.037 0.041 0.000 0.635 341 A CB -0.271 18.749 19.000 0.034 0.000 0.810 341 A HN 0.184 nan 8.150 nan 0.000 0.445 342 E N -0.569 119.657 120.200 0.043 0.000 2.112 342 E HA -0.076 4.272 4.350 -0.002 0.000 0.190 342 E C 2.290 178.934 176.600 0.073 0.000 0.979 342 E CA 0.475 56.902 56.400 0.044 0.000 0.814 342 E CB -0.097 29.623 29.700 0.033 0.000 0.762 342 E HN 0.507 nan 8.360 nan 0.000 0.460 343 R N 0.605 121.165 120.500 0.100 0.000 2.073 343 R HA -0.100 4.239 4.340 -0.002 0.000 0.234 343 R C 2.428 178.794 176.300 0.110 0.000 1.134 343 R CA 1.058 57.271 56.100 0.188 0.000 0.952 343 R CB -0.408 30.017 30.300 0.208 0.000 0.850 343 R HN 0.164 nan 8.270 nan 0.000 0.433 344 L N 0.256 121.500 121.223 0.036 0.000 2.141 344 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 344 L C 2.698 179.544 176.870 -0.040 0.000 1.094 344 L CA 0.950 55.771 54.840 -0.033 0.000 0.763 344 L CB -0.393 41.654 42.059 -0.020 0.000 0.908 344 L HN 0.207 nan 8.230 nan 0.000 0.437 345 S N -0.260 115.437 115.700 -0.005 0.000 2.348 345 S HA -0.152 4.317 4.470 -0.002 0.000 0.221 345 S C 1.974 176.563 174.600 -0.018 0.000 1.033 345 S CA 1.519 59.716 58.200 -0.006 0.000 1.010 345 S CB -0.140 63.067 63.200 0.012 0.000 0.891 345 S HN 0.181 nan 8.310 nan 0.000 0.442 346 V N 1.966 121.880 119.914 0.000 0.000 2.358 346 V HA -0.088 4.030 4.120 -0.002 0.000 0.246 346 V C 2.442 178.464 176.094 -0.120 0.000 1.047 346 V CA 1.666 63.951 62.300 -0.026 0.000 1.035 346 V CB -0.757 31.076 31.823 0.017 0.000 0.658 346 V HN 0.469 nan 8.190 nan 0.000 0.452 347 L N 1.080 122.159 121.223 -0.240 0.000 2.046 347 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 347 L C 2.734 179.467 176.870 -0.228 0.000 1.077 347 L CA 2.786 57.343 54.840 -0.472 0.000 0.747 347 L CB -1.006 40.675 42.059 -0.630 0.000 0.896 347 L HN 0.606 nan 8.230 nan 0.000 0.432 348 T N -5.395 109.076 114.554 -0.138 0.000 2.867 348 T HA -0.139 4.209 4.350 -0.002 0.000 0.268 348 T C 1.785 176.461 174.700 -0.041 0.000 1.057 348 T CA 1.565 63.617 62.100 -0.079 0.000 1.136 348 T CB -0.979 67.857 68.868 -0.054 0.000 0.874 348 T HN 0.325 nan 8.240 nan 0.000 0.466 349 T N 2.604 117.139 114.554 -0.031 0.000 2.674 349 T HA 0.090 4.439 4.350 -0.002 0.000 0.265 349 T C 1.896 176.623 174.700 0.046 0.000 1.039 349 T CA 1.423 63.528 62.100 0.008 0.000 1.150 349 T CB -0.547 68.329 68.868 0.014 0.000 0.864 349 T HN 0.316 nan 8.240 nan 0.000 0.427 350 L N 0.410 121.659 121.223 0.042 0.000 2.083 350 L HA -0.037 4.301 4.340 -0.002 0.000 0.209 350 L C 2.496 179.477 176.870 0.185 0.000 1.083 350 L CA 1.016 55.964 54.840 0.179 0.000 0.752 350 L CB -0.637 41.466 42.059 0.075 0.000 0.899 350 L HN 0.235 nan 8.230 nan 0.000 0.433 351 L N -0.295 120.953 121.223 0.041 0.000 2.131 351 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 351 L C 2.456 179.330 176.870 0.006 0.000 1.092 351 L CA 1.208 56.059 54.840 0.018 0.000 0.759 351 L CB -0.784 41.254 42.059 -0.036 0.000 0.903 351 L HN 0.320 nan 8.230 nan 0.000 0.435 352 G N -1.052 107.750 108.800 0.005 0.000 2.744 352 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.211 352 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.211 352 G C 1.158 176.044 174.900 -0.023 0.000 1.143 352 G CA 0.053 45.147 45.100 -0.010 0.000 0.788 352 G HN 0.406 nan 8.290 nan 0.000 0.534 353 E N -0.567 119.621 120.200 -0.020 0.000 2.476 353 E HA 0.304 4.653 4.350 -0.002 0.000 0.196 353 E C 1.461 177.878 176.600 -0.305 0.000 1.029 353 E CA 0.095 56.427 56.400 -0.114 0.000 0.896 353 E CB 0.415 30.108 29.700 -0.012 0.000 1.012 353 E HN 0.284 nan 8.360 nan 0.000 0.475 354 G N 1.126 109.814 108.800 -0.186 0.000 2.147 354 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 354 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 354 G C 0.168 174.946 174.900 -0.204 0.000 1.005 354 G CA 0.052 45.033 45.100 -0.198 0.000 0.713 354 G HN 0.334 nan 8.290 nan 0.000 0.515 355 Y N 0.011 120.308 120.300 -0.005 0.000 2.470 355 Y HA 0.455 5.004 4.550 -0.003 0.000 0.284 355 Y C 2.597 178.497 175.900 -0.000 0.000 1.188 355 Y CA 0.695 58.798 58.100 0.005 0.000 1.269 355 Y CB -0.165 38.307 38.460 0.019 0.000 1.094 355 Y HN 0.410 nan 8.280 nan 0.000 0.518 356 A N 0.115 122.999 122.820 0.106 0.000 1.958 356 A HA -0.256 4.063 4.320 -0.002 0.000 0.221 356 A C 1.812 179.435 177.584 0.064 0.000 1.178 356 A CA 2.275 54.348 52.037 0.060 0.000 0.642 356 A CB -0.478 18.535 19.000 0.022 0.000 0.816 356 A HN 0.307 nan 8.150 nan 0.000 0.453 357 D N -1.165 119.275 120.400 0.067 0.000 2.378 357 D HA -0.035 4.603 4.640 -0.002 0.000 0.222 357 D C 1.435 177.779 176.300 0.073 0.000 0.980 357 D CA 0.563 54.598 54.000 0.058 0.000 0.907 357 D CB 0.011 40.839 40.800 0.047 0.000 0.899 357 D HN 0.301 nan 8.370 nan 0.000 0.527 358 R N -0.439 120.124 120.500 0.106 0.000 2.535 358 R HA 0.285 4.624 4.340 -0.002 0.000 0.323 358 R C 0.062 176.420 176.300 0.096 0.000 0.979 358 R CA -0.159 56.001 56.100 0.100 0.000 1.120 358 R CB 0.880 31.258 30.300 0.129 0.000 1.306 358 R HN 0.146 nan 8.270 nan 0.000 0.540 359 L N 1.353 122.631 121.223 0.092 0.000 2.325 359 L HA 0.551 4.890 4.340 -0.002 0.000 0.278 359 L C -0.578 176.345 176.870 0.089 0.000 1.023 359 L CA -0.897 54.000 54.840 0.095 0.000 0.811 359 L CB 1.493 43.568 42.059 0.027 0.000 1.249 359 L HN -0.252 nan 8.230 nan 0.000 0.431 360 L N 3.298 124.601 121.223 0.134 0.000 2.350 360 L HA 0.648 4.986 4.340 -0.002 0.000 0.260 360 L C -0.886 176.066 176.870 0.137 0.000 1.015 360 L CA -0.244 54.671 54.840 0.125 0.000 0.821 360 L CB 2.272 44.425 42.059 0.157 0.000 1.370 360 L HN 0.368 nan 8.230 nan 0.000 0.416 361 L N 0.426 121.699 121.223 0.083 0.000 2.386 361 L HA 0.846 5.184 4.340 -0.002 0.000 0.271 361 L C -0.358 176.501 176.870 -0.018 0.000 0.993 361 L CA -0.225 54.638 54.840 0.039 0.000 0.819 361 L CB 1.930 43.968 42.059 -0.034 0.000 1.294 361 L HN 0.580 nan 8.230 nan 0.000 0.414 362 S N -1.081 114.588 115.700 -0.052 0.000 2.672 362 S HA 0.465 4.933 4.470 -0.002 0.000 0.271 362 S C -0.448 174.046 174.600 -0.178 0.000 1.171 362 S CA -0.459 57.665 58.200 -0.126 0.000 0.817 362 S CB 1.200 64.461 63.200 0.102 0.000 1.150 362 S HN 0.774 nan 8.310 nan 0.000 0.478 363 H N 0.314 119.509 119.070 0.208 0.000 2.885 363 H HA 0.379 4.933 4.556 -0.003 0.000 0.260 363 H C -0.138 175.427 175.328 0.395 0.000 0.985 363 H CA 0.366 56.581 56.048 0.279 0.000 1.210 363 H CB 0.243 30.147 29.762 0.236 0.000 1.466 363 H HN 0.579 nan 8.280 nan 0.000 0.493 364 D N 1.263 121.938 120.400 0.458 0.000 2.772 364 D HA -0.171 4.468 4.640 -0.002 0.000 0.233 364 D C -0.126 176.463 176.300 0.482 0.000 1.143 364 D CA 0.758 55.062 54.000 0.507 0.000 0.700 364 D CB -1.114 39.916 40.800 0.384 0.000 1.076 364 D HN 0.496 nan 8.370 nan 0.000 0.430 365 S N -0.840 114.979 115.700 0.197 0.000 2.645 365 S HA 0.637 5.105 4.470 -0.002 0.000 0.266 365 S C 0.575 174.988 174.600 -0.311 0.000 1.258 365 S CA -0.749 57.236 58.200 -0.359 0.000 0.990 365 S CB 1.662 64.714 63.200 -0.248 0.000 0.967 365 S HN 0.283 nan 8.310 nan 0.000 0.556 366 I N 1.411 121.613 120.570 -0.614 0.000 2.439 366 I HA 0.254 4.422 4.170 -0.002 0.000 0.285 366 I C -0.254 175.714 176.117 -0.249 0.000 1.021 366 I CA -0.645 60.300 61.300 -0.591 0.000 1.091 366 I CB 1.505 38.754 38.000 -1.252 0.000 1.242 366 I HN 0.793 nan 8.210 nan 0.000 0.439 367 W N 3.142 124.284 121.300 -0.263 0.000 2.576 367 W HA 0.045 4.703 4.660 -0.004 0.000 0.270 367 W C 0.831 177.348 176.519 -0.002 0.000 1.255 367 W CA 0.073 57.346 57.345 -0.120 0.000 1.314 367 W CB -0.590 28.851 29.460 -0.032 0.000 1.101 367 W HN 0.465 nan 8.180 nan 0.000 0.595 368 H N -2.658 116.440 119.070 0.046 0.000 3.179 368 H HA 0.221 4.776 4.556 -0.001 0.000 0.331 368 H C -1.348 174.010 175.328 0.050 0.000 1.013 368 H CA -1.214 54.890 56.048 0.094 0.000 1.430 368 H CB 0.330 30.174 29.762 0.137 0.000 1.895 368 H HN -0.214 nan 8.280 nan 0.000 0.468 369 W N 5.984 127.165 121.300 -0.198 0.000 2.238 369 W HA 0.332 4.991 4.660 -0.001 0.000 0.321 369 W C -0.228 176.208 176.519 -0.139 0.000 1.293 369 W CA -0.524 56.740 57.345 -0.135 0.000 1.204 369 W CB 0.671 30.068 29.460 -0.104 0.000 1.167 369 W HN 0.345 nan 8.180 nan 0.000 0.553 370 L N 3.752 125.036 121.223 0.103 0.000 2.399 370 L HA 0.757 5.096 4.340 -0.002 0.000 0.266 370 L C 1.059 177.956 176.870 0.045 0.000 1.114 370 L CA -0.176 54.615 54.840 -0.082 0.000 0.804 370 L CB 0.389 42.019 42.059 -0.715 0.000 1.146 370 L HN 0.776 nan 8.230 nan 0.000 0.451 371 G N 1.809 110.703 108.800 0.158 0.000 2.627 371 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.214 371 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.214 371 G C -0.617 174.340 174.900 0.096 0.000 1.331 371 G CA -0.776 44.432 45.100 0.179 0.000 0.891 371 G HN 0.587 nan 8.290 nan 0.000 0.539 372 R N 0.704 121.234 120.500 0.051 0.000 2.582 372 R HA 0.434 4.773 4.340 -0.002 0.000 0.271 372 R C -2.081 174.187 176.300 -0.054 0.000 1.078 372 R CA -0.980 55.125 56.100 0.007 0.000 1.127 372 R CB 0.100 30.397 30.300 -0.004 0.000 1.038 372 R HN 0.357 nan 8.270 nan 0.000 0.500 373 P HA -0.014 nan 4.420 nan 0.000 0.263 373 P C -2.318 174.863 177.300 -0.198 0.000 1.175 373 P CA -0.514 62.511 63.100 -0.125 0.000 0.761 373 P CB -0.007 31.650 31.700 -0.072 0.000 0.794 374 P HA 0.215 nan 4.420 nan 0.000 0.271 374 P C -0.884 176.305 177.300 -0.185 0.000 1.218 374 P CA -0.035 62.837 63.100 -0.381 0.000 0.780 374 P CB 0.594 31.894 31.700 -0.666 0.000 0.901 375 A N 3.942 126.687 122.820 -0.124 0.000 2.654 375 A HA 0.351 4.670 4.320 -0.002 0.000 0.345 375 A C -0.014 177.544 177.584 -0.044 0.000 1.368 375 A CA -0.674 51.323 52.037 -0.066 0.000 0.895 375 A CB -0.446 18.524 19.000 -0.049 0.000 1.143 375 A HN 0.661 nan 8.150 nan 0.000 0.490 376 I N 4.609 125.164 120.570 -0.025 0.000 2.452 376 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 376 I C -1.635 174.487 176.117 0.010 0.000 1.079 376 I CA -1.809 59.494 61.300 0.005 0.000 1.387 376 I CB 1.304 39.330 38.000 0.042 0.000 1.404 376 I HN 0.433 nan 8.210 nan 0.000 0.522 377 P HA -0.006 nan 4.420 nan 0.000 0.266 377 P C 0.279 177.586 177.300 0.012 0.000 1.195 377 P CA 0.046 63.150 63.100 0.006 0.000 0.768 377 P CB 0.861 32.563 31.700 0.003 0.000 0.838 378 E N 3.388 123.594 120.200 0.009 0.000 2.086 378 E HA -0.228 4.120 4.350 -0.002 0.000 0.205 378 E C 1.707 178.315 176.600 0.013 0.000 1.027 378 E CA 2.222 58.629 56.400 0.011 0.000 0.830 378 E CB -1.026 28.679 29.700 0.008 0.000 0.751 378 E HN 0.578 nan 8.360 nan 0.000 0.456 379 A N -1.005 121.820 122.820 0.009 0.000 2.247 379 A HA 0.290 4.608 4.320 -0.002 0.000 0.205 379 A C 1.507 179.096 177.584 0.010 0.000 1.261 379 A CA 1.173 53.215 52.037 0.008 0.000 0.853 379 A CB -0.555 18.448 19.000 0.004 0.000 0.793 379 A HN 0.297 nan 8.150 nan 0.000 0.487 380 A N -1.518 121.312 122.820 0.016 0.000 2.498 380 A HA 0.382 4.701 4.320 -0.002 0.000 0.238 380 A C 1.418 179.024 177.584 0.037 0.000 1.225 380 A CA -0.042 52.008 52.037 0.021 0.000 0.978 380 A CB 0.053 19.067 19.000 0.023 0.000 1.142 380 A HN 0.285 nan 8.150 nan 0.000 0.552 381 L N 0.335 121.581 121.223 0.038 0.000 2.079 381 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 381 L C -0.599 176.303 176.870 0.052 0.000 1.081 381 L CA 2.198 57.069 54.840 0.051 0.000 0.752 381 L CB -2.200 39.883 42.059 0.039 0.000 0.896 381 L HN 0.198 nan 8.230 nan 0.000 0.433 382 P HA -0.077 nan 4.420 nan 0.000 0.218 382 P C 1.623 178.941 177.300 0.030 0.000 1.149 382 P CA 1.469 64.588 63.100 0.031 0.000 0.817 382 P CB 0.069 31.781 31.700 0.020 0.000 0.785 383 A N -0.388 122.445 122.820 0.021 0.000 2.015 383 A HA -0.103 4.215 4.320 -0.002 0.000 0.219 383 A C 1.966 179.560 177.584 0.017 0.000 1.163 383 A CA 1.994 54.027 52.037 -0.006 0.000 0.646 383 A CB -1.363 17.617 19.000 -0.035 0.000 0.806 383 A HN 0.235 nan 8.150 nan 0.000 0.448 384 V N -3.445 116.531 119.914 0.104 0.000 3.528 384 V HA 0.222 4.340 4.120 -0.002 0.000 0.294 384 V C 1.729 177.978 176.094 0.257 0.000 1.404 384 V CA 0.988 63.444 62.300 0.259 0.000 1.065 384 V CB -0.357 31.707 31.823 0.402 0.000 0.904 384 V HN 0.406 nan 8.190 nan 0.000 0.435 385 K N 1.231 121.717 120.400 0.144 0.000 2.044 385 K HA -0.212 4.107 4.320 -0.002 0.000 0.210 385 K C 1.320 178.004 176.600 0.139 0.000 1.049 385 K CA 2.381 58.737 56.287 0.115 0.000 0.927 385 K CB -0.129 32.409 32.500 0.062 0.000 0.713 385 K HN 0.513 nan 8.250 nan 0.000 0.443 386 D N -0.960 119.469 120.400 0.049 0.000 2.358 386 D HA -0.020 4.618 4.640 -0.002 0.000 0.224 386 D C -0.740 175.487 176.300 -0.121 0.000 1.123 386 D CA 0.034 53.926 54.000 -0.180 0.000 0.833 386 D CB -0.029 40.371 40.800 -0.667 0.000 0.946 386 D HN 0.303 nan 8.370 nan 0.000 0.505 387 W N 3.302 124.577 121.300 -0.042 0.000 1.738 387 W HA 0.154 4.814 4.660 -0.000 0.000 0.399 387 W C -0.352 176.198 176.519 0.052 0.000 0.744 387 W CA -0.531 56.815 57.345 0.002 0.000 1.695 387 W CB -0.864 28.635 29.460 0.066 0.000 1.820 387 W HN 0.052 nan 8.180 nan 0.000 0.262 388 H N 0.636 119.658 119.070 -0.081 0.000 3.037 388 H HA 0.455 5.010 4.556 -0.003 0.000 0.355 388 H C -2.303 172.744 175.328 -0.468 0.000 1.263 388 H CA -2.041 53.846 56.048 -0.268 0.000 1.129 388 H CB 1.292 30.944 29.762 -0.183 0.000 1.861 388 H HN -0.161 nan 8.280 nan 0.000 0.546 389 P HA -0.073 nan 4.420 nan 0.000 0.231 389 P C 0.511 177.533 177.300 -0.464 0.000 1.158 389 P CA 0.850 63.526 63.100 -0.707 0.000 0.763 389 P CB 0.386 31.896 31.700 -0.317 0.000 0.805 390 L N -2.238 118.876 121.223 -0.182 0.000 2.640 390 L HA 0.154 4.493 4.340 -0.002 0.000 0.230 390 L C 2.517 179.445 176.870 0.098 0.000 1.123 390 L CA -0.029 54.831 54.840 0.034 0.000 0.900 390 L CB -0.965 41.184 42.059 0.151 0.000 1.146 390 L HN -0.012 nan 8.230 nan 0.000 0.484 391 H N 1.414 120.303 119.070 -0.301 0.000 2.321 391 H HA -0.127 4.427 4.556 -0.003 0.000 0.300 391 H C 2.098 177.509 175.328 0.138 0.000 1.087 391 H CA 1.912 57.888 56.048 -0.120 0.000 1.319 391 H CB 0.056 29.645 29.762 -0.288 0.000 1.379 391 H HN 0.185 nan 8.280 nan 0.000 0.501 392 I N -0.499 120.260 120.570 0.316 0.000 2.142 392 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 392 I C 2.521 178.645 176.117 0.011 0.000 1.078 392 I CA 1.519 62.828 61.300 0.015 0.000 1.343 392 I CB -0.373 37.592 38.000 -0.059 0.000 1.046 392 I HN 0.212 nan 8.210 nan 0.000 0.405 393 S N 0.385 116.133 115.700 0.081 0.000 2.370 393 S HA -0.207 4.261 4.470 -0.002 0.000 0.226 393 S C 1.517 176.140 174.600 0.038 0.000 1.033 393 S CA 1.695 59.923 58.200 0.048 0.000 1.011 393 S CB -0.291 62.943 63.200 0.056 0.000 0.852 393 S HN 0.453 nan 8.310 nan 0.000 0.457 394 D N 0.399 120.837 120.400 0.063 0.000 2.240 394 D HA 0.044 4.683 4.640 -0.002 0.000 0.206 394 D C 1.144 177.481 176.300 0.062 0.000 0.963 394 D CA 0.783 54.826 54.000 0.071 0.000 0.863 394 D CB -0.133 40.735 40.800 0.114 0.000 0.973 394 D HN 0.346 nan 8.370 nan 0.000 0.501 395 D N -0.309 120.116 120.400 0.041 0.000 2.716 395 D HA 0.057 4.695 4.640 -0.002 0.000 0.273 395 D C 2.187 178.449 176.300 -0.063 0.000 1.024 395 D CA -0.102 53.913 54.000 0.025 0.000 0.944 395 D CB 0.445 41.324 40.800 0.131 0.000 1.186 395 D HN 0.033 nan 8.370 nan 0.000 0.485 396 I N 1.640 122.107 120.570 -0.172 0.000 2.193 396 I HA -0.105 4.064 4.170 -0.002 0.000 0.240 396 I C 2.606 178.673 176.117 -0.083 0.000 1.084 396 I CA 0.800 62.008 61.300 -0.153 0.000 1.365 396 I CB -1.089 36.777 38.000 -0.223 0.000 1.064 396 I HN -0.016 nan 8.210 nan 0.000 0.410 397 L N 0.509 121.694 121.223 -0.063 0.000 2.079 397 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 397 L C -0.193 176.660 176.870 -0.028 0.000 1.081 397 L CA 1.600 56.416 54.840 -0.041 0.000 0.752 397 L CB -2.092 39.952 42.059 -0.024 0.000 0.896 397 L HN 0.186 nan 8.230 nan 0.000 0.433 398 P HA -0.114 nan 4.420 nan 0.000 0.220 398 P C 1.055 178.348 177.300 -0.012 0.000 1.152 398 P CA 1.156 64.250 63.100 -0.010 0.000 0.812 398 P CB 0.102 31.803 31.700 0.001 0.000 0.792 399 D N -0.941 119.449 120.400 -0.017 0.000 2.117 399 D HA -0.105 4.533 4.640 -0.002 0.000 0.198 399 D C 1.822 178.109 176.300 -0.023 0.000 0.982 399 D CA 1.044 55.035 54.000 -0.014 0.000 0.828 399 D CB -0.602 40.189 40.800 -0.015 0.000 0.967 399 D HN 0.005 nan 8.370 nan 0.000 0.464 400 L N 0.023 121.225 121.223 -0.035 0.000 1.976 400 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 400 L C 2.714 179.567 176.870 -0.029 0.000 1.071 400 L CA 0.968 55.784 54.840 -0.040 0.000 0.746 400 L CB -0.475 41.552 42.059 -0.053 0.000 0.890 400 L HN -0.010 nan 8.230 nan 0.000 0.432 401 R N 0.588 121.074 120.500 -0.024 0.000 2.119 401 R HA -0.219 4.120 4.340 -0.002 0.000 0.246 401 R C 2.177 178.470 176.300 -0.013 0.000 1.146 401 R CA 1.921 58.011 56.100 -0.017 0.000 0.962 401 R CB -0.997 29.295 30.300 -0.012 0.000 0.863 401 R HN 0.527 nan 8.270 nan 0.000 0.442 402 R N 0.660 121.154 120.500 -0.011 0.000 2.237 402 R HA 0.003 4.342 4.340 -0.002 0.000 0.219 402 R C 1.443 177.738 176.300 -0.008 0.000 1.080 402 R CA 1.132 57.227 56.100 -0.007 0.000 0.995 402 R CB -0.143 30.156 30.300 -0.003 0.000 0.875 402 R HN 0.103 nan 8.270 nan 0.000 0.462 403 R N -0.216 120.276 120.500 -0.013 0.000 2.317 403 R HA 0.129 4.468 4.340 -0.002 0.000 0.208 403 R C 0.550 176.841 176.300 -0.015 0.000 0.914 403 R CA 0.555 56.646 56.100 -0.014 0.000 1.060 403 R CB 0.831 31.119 30.300 -0.019 0.000 1.015 403 R HN 0.600 nan 8.270 nan 0.000 0.498 404 G N 0.493 109.284 108.800 -0.015 0.000 2.211 404 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.201 404 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.201 404 G C 0.106 174.996 174.900 -0.018 0.000 0.997 404 G CA -0.677 44.414 45.100 -0.015 0.000 0.652 404 G HN 0.057 nan 8.290 nan 0.000 0.500 405 I N 3.086 123.642 120.570 -0.022 0.000 2.588 405 I HA 0.316 4.485 4.170 -0.002 0.000 0.283 405 I C 1.546 177.651 176.117 -0.019 0.000 1.119 405 I CA 0.525 61.810 61.300 -0.025 0.000 1.419 405 I CB 0.370 38.349 38.000 -0.035 0.000 1.394 405 I HN 0.376 nan 8.210 nan 0.000 0.562 406 T N 1.545 116.089 114.554 -0.017 0.000 2.847 406 T HA 0.195 4.543 4.350 -0.002 0.000 0.279 406 T C 0.998 175.691 174.700 -0.011 0.000 0.984 406 T CA -0.559 61.534 62.100 -0.013 0.000 0.988 406 T CB 1.586 70.448 68.868 -0.011 0.000 1.040 406 T HN 0.667 nan 8.240 nan 0.000 0.528 407 E N -0.185 120.011 120.200 -0.008 0.000 2.153 407 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 407 E C 1.918 178.516 176.600 -0.004 0.000 0.988 407 E CA 1.013 57.410 56.400 -0.005 0.000 0.811 407 E CB 0.028 29.726 29.700 -0.003 0.000 0.746 407 E HN 0.861 nan 8.360 nan 0.000 0.466 408 E N 0.091 120.289 120.200 -0.004 0.000 2.152 408 E HA -0.193 4.155 4.350 -0.002 0.000 0.192 408 E C 2.029 178.628 176.600 -0.002 0.000 0.983 408 E CA 0.708 57.107 56.400 -0.001 0.000 0.818 408 E CB 0.167 29.866 29.700 -0.002 0.000 0.758 408 E HN 0.308 nan 8.360 nan 0.000 0.467 409 Q N -0.149 119.647 119.800 -0.006 0.000 2.046 409 Q HA -0.129 4.210 4.340 -0.002 0.000 0.200 409 Q C 2.314 178.310 176.000 -0.007 0.000 0.975 409 Q CA 1.425 57.224 55.803 -0.007 0.000 0.836 409 Q CB 0.120 28.849 28.738 -0.015 0.000 0.896 409 Q HN 0.185 nan 8.270 nan 0.000 0.428 410 V N 0.412 120.320 119.914 -0.011 0.000 2.295 410 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 410 V C 2.200 178.294 176.094 0.000 0.000 1.049 410 V CA 2.070 64.364 62.300 -0.010 0.000 1.024 410 V CB -1.061 30.755 31.823 -0.012 0.000 0.648 410 V HN 0.559 nan 8.190 nan 0.000 0.447 411 G N -1.352 107.451 108.800 0.004 0.000 2.443 411 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.219 411 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.219 411 G C 1.503 176.414 174.900 0.018 0.000 1.131 411 G CA 0.920 46.027 45.100 0.012 0.000 0.775 411 G HN 0.498 nan 8.290 nan 0.000 0.547 412 Q N 0.110 119.919 119.800 0.016 0.000 2.083 412 Q HA 0.095 4.433 4.340 -0.002 0.000 0.198 412 Q C 2.546 178.565 176.000 0.032 0.000 0.969 412 Q CA 1.213 57.029 55.803 0.022 0.000 0.838 412 Q CB -0.299 28.450 28.738 0.019 0.000 0.900 412 Q HN 0.507 nan 8.270 nan 0.000 0.436 413 M N -0.626 118.989 119.600 0.025 0.000 2.132 413 M HA -0.105 4.373 4.480 -0.002 0.000 0.263 413 M C 2.012 178.340 176.300 0.047 0.000 1.065 413 M CA 2.018 57.338 55.300 0.033 0.000 1.122 413 M CB -0.395 32.211 32.600 0.009 0.000 1.365 413 M HN 0.374 nan 8.290 nan 0.000 0.411 414 T N -3.255 111.320 114.554 0.036 0.000 3.057 414 T HA 0.129 4.477 4.350 -0.002 0.000 0.254 414 T C 1.396 176.128 174.700 0.053 0.000 1.094 414 T CA 0.400 62.526 62.100 0.043 0.000 1.088 414 T CB 0.027 68.910 68.868 0.026 0.000 0.934 414 T HN 0.186 nan 8.240 nan 0.000 0.497 415 V N 0.302 120.246 119.914 0.050 0.000 3.103 415 V HA 0.396 4.515 4.120 -0.002 0.000 0.229 415 V C 2.864 178.994 176.094 0.060 0.000 1.304 415 V CA 0.529 62.861 62.300 0.053 0.000 1.298 415 V CB -0.752 31.093 31.823 0.038 0.000 1.093 415 V HN 0.471 nan 8.190 nan 0.000 0.489 416 G N 1.304 110.133 108.800 0.048 0.000 2.511 416 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.216 416 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.216 416 G C 1.318 176.249 174.900 0.052 0.000 1.218 416 G CA 1.412 46.538 45.100 0.043 0.000 0.788 416 G HN 0.483 nan 8.290 nan 0.000 0.560 417 N N 1.535 120.270 118.700 0.058 0.000 2.069 417 N HA -0.068 4.671 4.740 -0.002 0.000 0.191 417 N C -0.364 175.196 175.510 0.083 0.000 1.031 417 N CA 1.641 54.726 53.050 0.059 0.000 0.852 417 N CB -1.363 37.163 38.487 0.065 0.000 1.018 417 N HN 0.273 nan 8.380 nan 0.000 0.423 418 P HA 0.074 nan 4.420 nan 0.000 0.222 418 P C 0.983 178.438 177.300 0.259 0.000 1.153 418 P CA 1.094 64.389 63.100 0.325 0.000 0.798 418 P CB -0.025 31.883 31.700 0.347 0.000 0.796 419 A N 0.217 123.124 122.820 0.144 0.000 1.933 419 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 419 A C 2.428 180.058 177.584 0.076 0.000 1.175 419 A CA 1.734 53.837 52.037 0.110 0.000 0.628 419 A CB -1.094 17.949 19.000 0.072 0.000 0.814 419 A HN 0.070 nan 8.150 nan 0.000 0.444 420 R N -0.922 119.601 120.500 0.039 0.000 2.062 420 R HA 0.005 4.344 4.340 -0.002 0.000 0.226 420 R C 2.079 178.340 176.300 -0.065 0.000 1.125 420 R CA 1.372 57.471 56.100 -0.001 0.000 0.966 420 R CB -0.397 29.899 30.300 -0.005 0.000 0.861 420 R HN 0.414 nan 8.270 nan 0.000 0.433 421 L N -0.033 121.093 121.223 -0.162 0.000 2.027 421 L HA -0.021 4.318 4.340 -0.002 0.000 0.206 421 L C 1.322 177.850 176.870 -0.569 0.000 1.074 421 L CA 1.799 56.383 54.840 -0.427 0.000 0.745 421 L CB -0.188 41.489 42.059 -0.636 0.000 0.898 421 L HN 0.182 nan 8.230 nan 0.000 0.433 422 F N -0.606 119.356 119.950 0.019 0.000 2.678 422 F HA 0.387 4.913 4.527 -0.001 0.000 0.291 422 F C 1.710 177.521 175.800 0.018 0.000 1.123 422 F CA 0.015 58.022 58.000 0.012 0.000 1.395 422 F CB -1.060 37.944 39.000 0.006 0.000 1.121 422 F HN 0.069 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.899 108.800 0.166 0.000 5.446 423 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 423 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 423 G CA 0.000 45.176 45.100 0.126 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925