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 3okz_1_A DATA FIRST_RESID 48 DATA SEQUENCE KSKSHAIEET KPFSILLXGV DTGSEHRKSK WSGNSDSXIL VTINPKTNKT DATA SEQUENCE TXTSLERDVL IKLSGPKNNG QTGVEAKLNA AYASGGAEXA LXTVQDLLDI DATA SEQUENCE NVDYFXQINX QGLVDLVNAV GGITVTNKFD FPISIAANEP EYKAVVEPGT DATA SEQUENCE HKINGEQALV YSRXRYDDPE GDYGRQKRQR EVIQKVLKKI LALNSISSYK DATA SEQUENCE KILSAVSNNX QTNIEISSKT IPNLLAYKDS LEHIKSYQLK GEDATLSDGG DATA SEQUENCE SYQILTKKHL LAVQNRIKKE LDKKRSKTLK TSAILYEDYY GLEHHHH 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 48 K HA 0.000 nan 4.320 nan 0.000 0.191 48 K C 0.000 176.583 176.600 -0.029 0.000 0.988 48 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 48 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 49 S N 1.992 117.679 115.700 -0.020 0.000 2.543 49 S HA 0.189 4.659 4.470 0.000 0.000 0.299 49 S C 0.135 174.631 174.600 -0.173 0.000 1.125 49 S CA -0.684 57.465 58.200 -0.086 0.000 1.098 49 S CB 0.083 63.293 63.200 0.017 0.000 1.063 49 S HN 0.197 nan 8.310 nan 0.000 0.493 50 K N 2.196 122.480 120.400 -0.193 0.000 2.914 50 K HA 0.194 4.514 4.320 0.000 0.000 0.246 50 K C 0.344 176.711 176.600 -0.389 0.000 0.949 50 K CA -0.044 56.100 56.287 -0.240 0.000 1.136 50 K CB -0.487 31.927 32.500 -0.144 0.000 0.976 50 K HN 0.240 nan 8.250 nan 0.000 0.473 51 S N 0.163 115.579 115.700 -0.474 0.000 2.536 51 S HA 0.350 4.820 4.470 0.000 0.000 0.298 51 S C -0.454 173.863 174.600 -0.472 0.000 1.083 51 S CA -0.866 57.051 58.200 -0.472 0.000 0.995 51 S CB 0.561 63.447 63.200 -0.523 0.000 1.058 51 S HN 0.455 nan 8.310 nan 0.000 0.488 52 H N 2.783 121.863 119.070 0.018 0.000 2.785 52 H HA 0.347 4.903 4.556 0.000 0.000 0.268 52 H C 1.714 177.102 175.328 0.100 0.000 1.153 52 H CA 0.529 56.616 56.048 0.066 0.000 1.111 52 H CB 0.150 29.936 29.762 0.040 0.000 1.633 52 H HN 0.654 nan 8.280 nan 0.000 0.576 53 A N 1.301 124.236 122.820 0.192 0.000 1.971 53 A HA -0.184 4.136 4.320 0.000 0.000 0.222 53 A C 2.294 180.013 177.584 0.226 0.000 1.182 53 A CA 1.440 53.611 52.037 0.223 0.000 0.649 53 A CB -0.582 18.580 19.000 0.270 0.000 0.818 53 A HN 0.324 nan 8.150 nan 0.000 0.458 54 I N -1.164 119.469 120.570 0.105 0.000 2.500 54 I HA -0.134 4.037 4.170 0.000 0.000 0.252 54 I C 1.935 178.132 176.117 0.133 0.000 1.142 54 I CA 1.073 62.398 61.300 0.041 0.000 1.451 54 I CB -0.292 37.498 38.000 -0.350 0.000 1.093 54 I HN 0.271 nan 8.210 nan 0.000 0.430 55 E N 1.001 121.274 120.200 0.121 0.000 2.478 55 E HA -0.130 4.221 4.350 0.000 0.000 0.198 55 E C 0.785 177.438 176.600 0.089 0.000 1.046 55 E CA 0.648 57.107 56.400 0.097 0.000 0.870 55 E CB -0.003 29.758 29.700 0.102 0.000 0.818 55 E HN 0.504 nan 8.360 nan 0.000 0.527 56 E N -0.611 119.662 120.200 0.122 0.000 2.758 56 E HA 0.103 4.453 4.350 0.000 0.000 0.215 56 E C -0.545 176.117 176.600 0.102 0.000 0.985 56 E CA 0.035 56.493 56.400 0.097 0.000 1.102 56 E CB 0.678 30.440 29.700 0.104 0.000 1.042 56 E HN -0.056 nan 8.360 nan 0.000 0.480 57 T N 1.092 115.726 114.554 0.132 0.000 3.760 57 T HA -0.245 4.106 4.350 0.000 0.000 0.366 57 T C 0.041 174.815 174.700 0.123 0.000 0.761 57 T CA 1.217 63.355 62.100 0.064 0.000 1.887 57 T CB -1.185 67.630 68.868 -0.089 0.000 1.811 57 T HN 0.054 nan 8.240 nan 0.000 0.749 58 K N 1.468 122.030 120.400 0.270 0.000 2.138 58 K HA 0.549 4.870 4.320 0.000 0.000 0.263 58 K C -2.655 174.202 176.600 0.428 0.000 0.965 58 K CA -2.426 54.016 56.287 0.258 0.000 0.868 58 K CB 0.818 33.440 32.500 0.203 0.000 1.083 58 K HN -0.119 nan 8.250 nan 0.000 0.443 59 P HA 0.033 nan 4.420 nan 0.000 0.265 59 P C -1.138 176.381 177.300 0.365 0.000 1.187 59 P CA 0.329 63.608 63.100 0.298 0.000 0.766 59 P CB 0.136 31.919 31.700 0.138 0.000 0.820 60 F N -1.042 118.992 119.950 0.140 0.000 2.685 60 F HA 0.753 5.281 4.527 0.000 0.000 0.315 60 F C -1.023 174.826 175.800 0.081 0.000 1.126 60 F CA -1.241 56.829 58.000 0.116 0.000 0.950 60 F CB 1.059 40.180 39.000 0.201 0.000 1.360 60 F HN 0.254 nan 8.300 nan 0.000 0.469 61 S N 2.075 117.938 115.700 0.271 0.000 2.500 61 S HA 0.789 5.260 4.470 0.000 0.000 0.301 61 S C -1.209 173.572 174.600 0.301 0.000 1.092 61 S CA -0.585 57.695 58.200 0.133 0.000 1.030 61 S CB 1.593 64.835 63.200 0.069 0.000 1.031 61 S HN 1.082 nan 8.310 nan 0.000 0.483 62 I N 3.032 123.729 120.570 0.212 0.000 2.533 62 I HA 0.501 4.671 4.170 0.000 0.000 0.290 62 I C -1.697 174.497 176.117 0.129 0.000 1.056 62 I CA -1.433 60.019 61.300 0.252 0.000 1.057 62 I CB 1.794 39.970 38.000 0.295 0.000 1.240 62 I HN 0.775 nan 8.210 nan 0.000 0.423 63 L N 8.386 129.701 121.223 0.153 0.000 2.283 63 L HA 0.381 4.721 4.340 0.000 0.000 0.287 63 L C -0.844 176.043 176.870 0.029 0.000 1.073 63 L CA 0.121 55.040 54.840 0.131 0.000 0.822 63 L CB 0.764 42.973 42.059 0.250 0.000 1.186 63 L HN 0.553 nan 8.230 nan 0.000 0.436 67 V N 1.635 121.557 119.914 0.012 0.000 2.483 67 V HA 0.524 4.645 4.120 0.000 0.000 0.295 67 V C -0.472 175.660 176.094 0.063 0.000 1.035 67 V CA -0.664 61.628 62.300 -0.012 0.000 0.896 67 V CB 1.989 33.891 31.823 0.130 0.000 0.986 67 V HN 0.769 nan 8.190 nan 0.000 0.447 68 D N 2.707 123.120 120.400 0.021 0.000 2.456 68 D HA 0.224 4.864 4.640 0.000 0.000 0.219 68 D C 1.235 177.582 176.300 0.077 0.000 1.126 68 D CA -0.056 53.973 54.000 0.049 0.000 0.890 68 D CB 1.252 42.064 40.800 0.021 0.000 1.025 68 D HN 0.695 nan 8.370 nan 0.000 0.511 69 T N 0.625 115.239 114.554 0.099 0.000 3.148 69 T HA 0.414 4.764 4.350 0.000 0.000 0.253 69 T C 1.220 175.860 174.700 -0.100 0.000 1.134 69 T CA 0.154 62.292 62.100 0.063 0.000 1.051 69 T CB -0.224 68.707 68.868 0.105 0.000 0.959 69 T HN 0.577 nan 8.240 nan 0.000 0.525 70 G N 0.870 109.660 108.800 -0.016 0.000 2.568 70 G HA2 -0.226 3.734 3.960 0.000 0.000 0.222 70 G HA3 -0.226 3.734 3.960 0.000 0.000 0.222 70 G C 0.709 175.560 174.900 -0.083 0.000 1.321 70 G CA -0.068 44.986 45.100 -0.078 0.000 0.893 70 G HN 0.317 nan 8.290 nan 0.000 0.569 71 S N 0.369 116.003 115.700 -0.111 0.000 2.427 71 S HA 0.257 4.728 4.470 0.000 0.000 0.224 71 S C 0.624 175.196 174.600 -0.046 0.000 1.047 71 S CA 1.659 59.844 58.200 -0.025 0.000 0.953 71 S CB 0.098 63.285 63.200 -0.022 0.000 0.824 71 S HN 0.591 nan 8.310 nan 0.000 0.502 72 E N 1.149 121.229 120.200 -0.200 0.000 2.158 72 E HA 0.411 4.761 4.350 0.000 0.000 0.271 72 E C -1.290 175.117 176.600 -0.322 0.000 0.911 72 E CA -0.289 56.040 56.400 -0.118 0.000 0.767 72 E CB 0.959 30.623 29.700 -0.059 0.000 1.120 72 E HN 0.255 nan 8.360 nan 0.000 0.405 73 H N 1.958 120.997 119.070 -0.052 0.000 2.412 73 H HA 0.371 4.927 4.556 0.000 0.000 0.239 73 H C 0.386 175.683 175.328 -0.052 0.000 1.388 73 H CA -0.235 55.771 56.048 -0.071 0.000 1.148 73 H CB 0.382 30.069 29.762 -0.126 0.000 1.637 73 H HN 0.267 nan 8.280 nan 0.000 0.542 74 R N 0.393 120.909 120.500 0.028 0.000 2.005 74 R HA 0.118 4.458 4.340 0.000 0.000 0.213 74 R C 1.710 178.020 176.300 0.017 0.000 1.308 74 R CA 0.061 56.174 56.100 0.023 0.000 1.022 74 R CB 0.103 30.410 30.300 0.010 0.000 0.883 74 R HN 0.016 nan 8.270 nan 0.000 0.470 75 K N 0.958 121.362 120.400 0.005 0.000 2.015 75 K HA -0.064 4.257 4.320 0.000 0.000 0.220 75 K C 0.535 177.147 176.600 0.020 0.000 1.055 75 K CA 1.473 57.766 56.287 0.009 0.000 0.951 75 K CB -0.470 32.031 32.500 0.002 0.000 0.725 75 K HN 0.071 nan 8.250 nan 0.000 0.449 76 S N -0.126 115.585 115.700 0.018 0.000 2.536 76 S HA 0.280 4.750 4.470 0.000 0.000 0.298 76 S C 0.706 175.326 174.600 0.033 0.000 1.083 76 S CA -0.804 57.420 58.200 0.040 0.000 0.995 76 S CB 2.911 66.139 63.200 0.047 0.000 1.058 76 S HN 0.085 nan 8.310 nan 0.000 0.488 77 K N 0.824 121.248 120.400 0.039 0.000 2.350 77 K HA 0.176 4.496 4.320 0.000 0.000 0.196 77 K C -0.305 176.169 176.600 -0.210 0.000 1.084 77 K CA 0.373 56.625 56.287 -0.058 0.000 0.967 77 K CB 0.220 32.644 32.500 -0.126 0.000 0.950 77 K HN 0.750 nan 8.250 nan 0.000 0.512 78 W N 2.641 124.035 121.300 0.157 0.000 2.410 78 W HA 0.179 4.839 4.660 0.000 0.000 0.400 78 W C -0.160 176.480 176.519 0.201 0.000 0.777 78 W CA -0.558 56.906 57.345 0.198 0.000 2.632 78 W CB 0.594 30.164 29.460 0.183 0.000 1.504 78 W HN -0.099 nan 8.180 nan 0.000 0.757 79 S N -0.420 115.462 115.700 0.304 0.000 2.503 79 S HA 0.972 5.442 4.470 0.000 0.000 0.301 79 S C 0.032 174.808 174.600 0.292 0.000 1.087 79 S CA -0.055 58.291 58.200 0.243 0.000 1.042 79 S CB 2.635 65.897 63.200 0.103 0.000 1.043 79 S HN 0.276 nan 8.310 nan 0.000 0.489 80 G N 1.989 111.028 108.800 0.399 0.000 2.600 80 G HA2 0.226 4.186 3.960 0.000 0.000 0.103 80 G HA3 0.226 4.186 3.960 0.000 0.000 0.103 80 G C -1.930 173.163 174.900 0.322 0.000 1.090 80 G CA -0.723 44.550 45.100 0.289 0.000 1.090 80 G HN 0.721 nan 8.290 nan 0.000 0.500 81 N N 0.723 119.516 118.700 0.155 0.000 2.258 81 N HA 0.482 5.222 4.740 0.000 0.000 0.299 81 N C -0.322 175.106 175.510 -0.136 0.000 1.047 81 N CA -0.016 53.075 53.050 0.069 0.000 0.814 81 N CB 2.006 40.520 38.487 0.044 0.000 1.413 81 N HN 0.757 nan 8.380 nan 0.000 0.478 82 S N 0.230 115.838 115.700 -0.153 0.000 2.519 82 S HA 0.012 4.483 4.470 0.000 0.000 0.320 82 S C 0.636 175.166 174.600 -0.117 0.000 1.179 82 S CA -0.241 57.824 58.200 -0.224 0.000 1.173 82 S CB 0.382 63.531 63.200 -0.085 0.000 1.224 82 S HN 0.499 nan 8.310 nan 0.000 0.542 83 D N 2.626 122.952 120.400 -0.124 0.000 2.317 83 D HA 0.096 4.736 4.640 0.000 0.000 0.211 83 D C 0.650 176.904 176.300 -0.077 0.000 0.966 83 D CA 0.844 54.793 54.000 -0.085 0.000 0.876 83 D CB 0.332 41.087 40.800 -0.075 0.000 0.927 83 D HN 0.567 nan 8.370 nan 0.000 0.519 87 L N 6.793 128.035 121.223 0.033 0.000 2.260 87 L HA 0.672 5.013 4.340 0.000 0.000 0.289 87 L C -0.851 176.026 176.870 0.011 0.000 1.057 87 L CA -0.370 54.487 54.840 0.028 0.000 0.811 87 L CB 1.214 43.285 42.059 0.021 0.000 1.184 87 L HN 0.465 nan 8.230 nan 0.000 0.429 88 V N 3.795 123.709 119.914 0.000 0.000 2.483 88 V HA 0.534 4.654 4.120 0.000 0.000 0.295 88 V C 0.413 176.453 176.094 -0.091 0.000 1.035 88 V CA -0.646 61.633 62.300 -0.036 0.000 0.896 88 V CB 1.795 33.589 31.823 -0.048 0.000 0.986 88 V HN 0.870 nan 8.190 nan 0.000 0.447 89 T N 2.009 116.495 114.554 -0.114 0.000 2.856 89 T HA 0.866 5.216 4.350 0.000 0.000 0.283 89 T C -0.869 173.687 174.700 -0.239 0.000 1.008 89 T CA -0.577 61.421 62.100 -0.170 0.000 0.997 89 T CB 1.527 70.337 68.868 -0.097 0.000 0.992 89 T HN 0.366 nan 8.240 nan 0.000 0.454 90 I N 2.983 123.317 120.570 -0.393 0.000 2.548 90 I HA 0.406 4.576 4.170 0.000 0.000 0.287 90 I C -0.631 175.402 176.117 -0.140 0.000 1.103 90 I CA -0.700 60.401 61.300 -0.332 0.000 1.049 90 I CB 2.118 39.733 38.000 -0.641 0.000 1.232 90 I HN 0.641 nan 8.210 nan 0.000 0.429 91 N N 8.173 126.876 118.700 0.006 0.000 2.569 91 N HA 0.337 5.078 4.740 0.000 0.000 0.254 91 N C -2.008 173.551 175.510 0.082 0.000 1.004 91 N CA -2.059 51.030 53.050 0.066 0.000 0.904 91 N CB 2.354 40.859 38.487 0.029 0.000 1.165 91 N HN 0.244 nan 8.380 nan 0.000 0.513 92 P HA -0.172 nan 4.420 nan 0.000 0.218 92 P C 1.091 178.374 177.300 -0.028 0.000 1.148 92 P CA 1.114 64.193 63.100 -0.036 0.000 0.822 92 P CB 0.921 32.456 31.700 -0.275 0.000 0.784 93 K N 0.299 120.698 120.400 -0.001 0.000 1.965 93 K HA -0.088 4.232 4.320 0.000 0.000 0.214 93 K C 2.209 178.808 176.600 -0.001 0.000 1.042 93 K CA 2.382 58.667 56.287 -0.003 0.000 0.950 93 K CB -0.725 31.782 32.500 0.011 0.000 0.733 93 K HN 0.116 nan 8.250 nan 0.000 0.441 94 T N -0.962 113.595 114.554 0.004 0.000 3.098 94 T HA -0.115 4.236 4.350 0.000 0.000 0.266 94 T C 0.410 175.105 174.700 -0.008 0.000 1.145 94 T CA 0.964 63.061 62.100 -0.004 0.000 1.092 94 T CB -0.541 68.326 68.868 -0.003 0.000 0.908 94 T HN 0.508 nan 8.240 nan 0.000 0.526 95 N N 0.585 119.290 118.700 0.009 0.000 2.708 95 N HA -0.173 4.567 4.740 0.000 0.000 0.255 95 N C -0.625 174.913 175.510 0.047 0.000 1.046 95 N CA 0.998 54.067 53.050 0.031 0.000 0.715 95 N CB -1.135 37.359 38.487 0.013 0.000 0.895 95 N HN 0.867 nan 8.380 nan 0.000 0.545 96 K N -0.242 120.190 120.400 0.054 0.000 2.555 96 K HA 0.666 4.986 4.320 0.000 0.000 0.279 96 K C -1.417 175.214 176.600 0.051 0.000 0.986 96 K CA -0.612 55.713 56.287 0.065 0.000 0.880 96 K CB 1.525 34.042 32.500 0.028 0.000 1.474 96 K HN 0.056 nan 8.250 nan 0.000 0.433 97 T N 1.137 115.727 114.554 0.060 0.000 2.912 97 T HA 0.468 4.818 4.350 0.000 0.000 0.299 97 T C -1.066 173.667 174.700 0.056 0.000 1.052 97 T CA -0.645 61.469 62.100 0.024 0.000 0.996 97 T CB 1.674 70.547 68.868 0.009 0.000 1.070 97 T HN 0.779 nan 8.240 nan 0.000 0.465 101 S N 3.208 118.963 115.700 0.092 0.000 2.565 101 S HA 0.521 4.991 4.470 0.000 0.000 0.276 101 S C 0.155 174.808 174.600 0.088 0.000 1.326 101 S CA -0.674 57.573 58.200 0.078 0.000 1.045 101 S CB 0.254 63.505 63.200 0.084 0.000 0.918 101 S HN 0.491 nan 8.310 nan 0.000 0.505 102 L N 2.528 123.794 121.223 0.072 0.000 2.295 102 L HA 0.404 4.745 4.340 0.000 0.000 0.281 102 L C 0.089 177.004 176.870 0.075 0.000 1.018 102 L CA -0.867 54.019 54.840 0.076 0.000 0.841 102 L CB 0.913 43.008 42.059 0.059 0.000 1.218 102 L HN 0.513 nan 8.230 nan 0.000 0.424 103 E N 3.315 123.584 120.200 0.115 0.000 2.614 103 E HA -0.110 4.241 4.350 0.000 0.000 0.245 103 E C 1.350 177.971 176.600 0.035 0.000 1.039 103 E CA 0.272 56.725 56.400 0.089 0.000 0.948 103 E CB 0.558 30.375 29.700 0.194 0.000 0.937 103 E HN 0.545 nan 8.360 nan 0.000 0.498 104 R N 3.087 123.578 120.500 -0.015 0.000 2.200 104 R HA -0.137 4.203 4.340 0.000 0.000 0.234 104 R C 0.214 176.496 176.300 -0.029 0.000 1.127 104 R CA 1.496 57.583 56.100 -0.021 0.000 0.989 104 R CB 0.024 30.295 30.300 -0.048 0.000 0.869 104 R HN 0.310 nan 8.270 nan 0.000 0.459 105 D N 0.806 121.178 120.400 -0.047 0.000 2.339 105 D HA 0.093 4.734 4.640 0.000 0.000 0.217 105 D C -0.104 176.209 176.300 0.022 0.000 1.050 105 D CA 0.059 54.016 54.000 -0.070 0.000 0.856 105 D CB 0.346 41.079 40.800 -0.110 0.000 0.922 105 D HN -0.033 nan 8.370 nan 0.000 0.518 106 V N 1.817 121.770 119.914 0.066 0.000 2.599 106 V HA -0.105 4.015 4.120 0.000 0.000 0.300 106 V C 0.489 176.663 176.094 0.135 0.000 1.034 106 V CA -0.370 61.995 62.300 0.108 0.000 1.115 106 V CB 0.754 32.636 31.823 0.099 0.000 0.934 106 V HN 0.061 nan 8.190 nan 0.000 0.485 107 L N 7.651 128.969 121.223 0.159 0.000 2.369 107 L HA 0.489 4.829 4.340 0.000 0.000 0.279 107 L C -0.323 176.602 176.870 0.091 0.000 1.108 107 L CA 0.978 55.913 54.840 0.159 0.000 0.852 107 L CB 0.101 42.196 42.059 0.060 0.000 1.169 107 L HN 0.599 nan 8.230 nan 0.000 0.452 108 I N 3.991 124.616 120.570 0.092 0.000 2.994 108 I HA 0.329 4.500 4.170 0.000 0.000 0.306 108 I C -0.754 175.396 176.117 0.056 0.000 1.195 108 I CA -1.035 60.304 61.300 0.065 0.000 1.001 108 I CB 2.145 40.182 38.000 0.063 0.000 1.244 108 I HN 0.546 nan 8.210 nan 0.000 0.437 109 K N 7.402 127.827 120.400 0.041 0.000 2.231 109 K HA 0.397 4.717 4.320 0.000 0.000 0.275 109 K C -0.863 175.755 176.600 0.030 0.000 1.105 109 K CA -0.509 55.797 56.287 0.033 0.000 0.931 109 K CB 0.182 32.697 32.500 0.024 0.000 1.296 109 K HN 0.540 nan 8.250 nan 0.000 0.446 110 L N 2.842 124.086 121.223 0.035 0.000 2.653 110 L HA -0.089 4.251 4.340 0.000 0.000 0.288 110 L C 0.131 177.011 176.870 0.017 0.000 1.243 110 L CA 0.483 55.340 54.840 0.029 0.000 0.906 110 L CB 0.167 42.245 42.059 0.031 0.000 1.154 110 L HN 0.622 nan 8.230 nan 0.000 0.498 111 S N 1.334 117.041 115.700 0.012 0.000 2.509 111 S HA 0.880 5.350 4.470 0.000 0.000 0.297 111 S C 0.344 174.940 174.600 -0.008 0.000 1.118 111 S CA -0.181 58.020 58.200 0.001 0.000 1.074 111 S CB 2.053 65.252 63.200 -0.001 0.000 1.038 111 S HN 0.921 nan 8.310 nan 0.000 0.498 112 G N 1.768 110.560 108.800 -0.015 0.000 2.428 112 G HA2 0.556 4.516 3.960 0.000 0.000 0.304 112 G HA3 0.556 4.516 3.960 0.000 0.000 0.304 112 G C -3.412 171.472 174.900 -0.027 0.000 1.303 112 G CA -0.782 44.303 45.100 -0.025 0.000 0.825 112 G HN 0.506 nan 8.290 nan 0.000 0.484 113 P HA 0.236 nan 4.420 nan 0.000 0.281 113 P C 0.462 177.748 177.300 -0.022 0.000 1.252 113 P CA -0.277 62.804 63.100 -0.030 0.000 0.778 113 P CB 2.292 33.969 31.700 -0.038 0.000 0.895 114 K N 3.552 123.941 120.400 -0.018 0.000 2.189 114 K HA -0.232 4.088 4.320 0.000 0.000 0.207 114 K C 1.346 177.938 176.600 -0.013 0.000 1.046 114 K CA 1.726 58.005 56.287 -0.014 0.000 0.928 114 K CB -0.279 32.213 32.500 -0.012 0.000 0.720 114 K HN 0.452 nan 8.250 nan 0.000 0.458 115 N N 0.549 119.240 118.700 -0.015 0.000 2.485 115 N HA -0.066 4.675 4.740 0.000 0.000 0.199 115 N C -0.691 174.810 175.510 -0.014 0.000 1.236 115 N CA -0.244 52.797 53.050 -0.014 0.000 0.852 115 N CB 0.148 38.626 38.487 -0.016 0.000 1.018 115 N HN 0.137 nan 8.380 nan 0.000 0.457 116 N N -0.664 118.027 118.700 -0.014 0.000 2.407 116 N HA 0.131 4.871 4.740 0.000 0.000 0.277 116 N C 0.782 176.288 175.510 -0.006 0.000 0.995 116 N CA -0.197 52.845 53.050 -0.013 0.000 0.903 116 N CB 1.664 40.140 38.487 -0.018 0.000 1.218 116 N HN 0.170 nan 8.380 nan 0.000 0.487 117 G N 1.592 110.391 108.800 -0.003 0.000 2.479 117 G HA2 -0.207 3.754 3.960 0.000 0.000 0.220 117 G HA3 -0.207 3.754 3.960 0.000 0.000 0.220 117 G C 0.901 175.804 174.900 0.005 0.000 1.115 117 G CA 0.792 45.893 45.100 0.001 0.000 0.757 117 G HN 0.528 nan 8.290 nan 0.000 0.560 118 Q N 0.340 120.144 119.800 0.005 0.000 2.282 118 Q HA 0.097 4.437 4.340 0.000 0.000 0.206 118 Q C 0.664 176.671 176.000 0.011 0.000 0.878 118 Q CA 0.078 55.888 55.803 0.012 0.000 0.944 118 Q CB 0.256 29.005 28.738 0.017 0.000 1.100 118 Q HN 0.314 nan 8.270 nan 0.000 0.509 119 T N 0.012 114.568 114.554 0.004 0.000 2.900 119 T HA 0.259 4.609 4.350 0.000 0.000 0.307 119 T C 0.953 175.657 174.700 0.006 0.000 1.065 119 T CA 0.719 62.820 62.100 0.003 0.000 1.105 119 T CB 0.674 69.539 68.868 -0.004 0.000 0.979 119 T HN 0.509 nan 8.240 nan 0.000 0.544 120 G N 1.012 109.817 108.800 0.007 0.000 2.341 120 G HA2 -0.169 3.791 3.960 0.000 0.000 0.292 120 G HA3 -0.169 3.791 3.960 0.000 0.000 0.292 120 G C -0.042 174.865 174.900 0.012 0.000 1.021 120 G CA 0.171 45.276 45.100 0.009 0.000 0.905 120 G HN 0.757 nan 8.290 nan 0.000 0.508 121 V N -0.397 119.528 119.914 0.018 0.000 2.540 121 V HA 0.373 4.493 4.120 0.000 0.000 0.302 121 V C 0.386 176.500 176.094 0.033 0.000 1.035 121 V CA -1.091 61.223 62.300 0.023 0.000 0.873 121 V CB 1.992 33.830 31.823 0.026 0.000 0.992 121 V HN 0.394 nan 8.190 nan 0.000 0.428 122 E N 2.861 123.080 120.200 0.032 0.000 2.299 122 E HA 0.567 4.917 4.350 0.000 0.000 0.272 122 E C -0.000 176.644 176.600 0.074 0.000 1.043 122 E CA 0.142 56.567 56.400 0.041 0.000 0.895 122 E CB 1.230 30.939 29.700 0.016 0.000 1.011 122 E HN 0.855 nan 8.360 nan 0.000 0.432 123 A N 3.861 126.748 122.820 0.111 0.000 2.534 123 A HA 0.459 4.779 4.320 0.000 0.000 0.300 123 A C -1.037 176.671 177.584 0.207 0.000 1.223 123 A CA -0.853 51.286 52.037 0.170 0.000 0.666 123 A CB 1.050 20.115 19.000 0.109 0.000 1.316 123 A HN 0.446 nan 8.150 nan 0.000 0.468 124 K N -0.061 120.437 120.400 0.163 0.000 2.185 124 K HA 0.288 4.608 4.320 0.000 0.000 0.271 124 K C 0.811 177.454 176.600 0.071 0.000 1.013 124 K CA -0.517 55.823 56.287 0.089 0.000 0.943 124 K CB 0.993 33.461 32.500 -0.054 0.000 0.998 124 K HN 0.546 nan 8.250 nan 0.000 0.468 125 L N 3.061 124.324 121.223 0.066 0.000 2.261 125 L HA -0.216 4.124 4.340 0.000 0.000 0.216 125 L C 1.650 178.556 176.870 0.059 0.000 1.114 125 L CA 1.855 56.733 54.840 0.063 0.000 0.777 125 L CB -0.772 41.323 42.059 0.060 0.000 0.910 125 L HN 0.703 nan 8.230 nan 0.000 0.440 126 N N -0.171 118.553 118.700 0.039 0.000 2.223 126 N HA -0.152 4.588 4.740 0.000 0.000 0.185 126 N C 1.713 177.265 175.510 0.070 0.000 1.016 126 N CA 1.272 54.345 53.050 0.038 0.000 0.863 126 N CB -0.166 38.322 38.487 0.002 0.000 0.983 126 N HN 0.472 nan 8.380 nan 0.000 0.429 127 A N -0.347 122.513 122.820 0.065 0.000 2.168 127 A HA 0.269 4.590 4.320 0.000 0.000 0.215 127 A C 2.178 179.814 177.584 0.086 0.000 1.152 127 A CA 1.114 53.196 52.037 0.074 0.000 0.716 127 A CB -0.765 18.272 19.000 0.061 0.000 0.794 127 A HN 0.430 nan 8.150 nan 0.000 0.465 128 A N -0.631 122.246 122.820 0.095 0.000 1.841 128 A HA -0.156 4.165 4.320 0.000 0.000 0.216 128 A C 2.102 179.750 177.584 0.107 0.000 1.199 128 A CA 1.688 53.776 52.037 0.085 0.000 0.621 128 A CB -1.001 18.051 19.000 0.086 0.000 0.835 128 A HN 0.646 nan 8.150 nan 0.000 0.445 129 Y N 0.520 120.843 120.300 0.038 0.000 2.145 129 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 129 Y C 2.759 178.689 175.900 0.051 0.000 1.145 129 Y CA 1.349 59.480 58.100 0.052 0.000 1.148 129 Y CB -0.602 37.906 38.460 0.080 0.000 0.981 129 Y HN 0.336 nan 8.280 nan 0.000 0.507 130 A N -0.588 122.400 122.820 0.281 0.000 1.927 130 A HA -0.259 4.061 4.320 0.000 0.000 0.220 130 A C 2.046 179.680 177.584 0.084 0.000 1.185 130 A CA 2.481 54.627 52.037 0.181 0.000 0.639 130 A CB -1.124 17.950 19.000 0.124 0.000 0.820 130 A HN 0.552 nan 8.150 nan 0.000 0.451 131 S N -3.198 112.530 115.700 0.048 0.000 2.664 131 S HA 0.529 4.999 4.470 0.000 0.000 0.245 131 S C 0.718 175.304 174.600 -0.023 0.000 1.019 131 S CA 0.499 58.707 58.200 0.013 0.000 0.996 131 S CB 0.386 63.598 63.200 0.021 0.000 0.878 131 S HN 1.199 nan 8.310 nan 0.000 0.493 132 G N -0.186 108.574 108.800 -0.067 0.000 3.988 132 G HA2 0.498 4.458 3.960 0.000 0.000 0.195 132 G HA3 0.498 4.458 3.960 0.000 0.000 0.195 132 G C 0.722 175.488 174.900 -0.223 0.000 1.060 132 G CA 0.386 45.423 45.100 -0.106 0.000 0.847 132 G HN 1.118 nan 8.290 nan 0.000 0.515 133 G N 0.487 109.052 108.800 -0.392 0.000 2.668 133 G HA2 0.132 4.092 3.960 0.000 0.000 0.266 133 G HA3 0.132 4.092 3.960 0.000 0.000 0.266 133 G C 1.512 175.995 174.900 -0.695 0.000 1.328 133 G CA 1.362 45.877 45.100 -0.974 0.000 0.911 133 G HN 1.538 nan 8.290 nan 0.000 0.567 134 A N -0.368 122.053 122.820 -0.666 0.000 1.906 134 A HA -0.179 4.141 4.320 0.000 0.000 0.222 134 A C 1.654 179.018 177.584 -0.366 0.000 1.282 134 A CA 3.031 54.906 52.037 -0.270 0.000 0.675 134 A CB -1.025 17.760 19.000 -0.359 0.000 0.838 134 A HN 1.605 nan 8.150 nan 0.000 0.469 141 V N 2.244 122.176 119.914 0.030 0.000 2.453 141 V HA -0.115 4.005 4.120 0.000 0.000 0.247 141 V C 2.507 178.613 176.094 0.020 0.000 1.048 141 V CA 1.946 64.267 62.300 0.034 0.000 1.049 141 V CB -0.486 31.369 31.823 0.053 0.000 0.672 141 V HN 0.476 nan 8.190 nan 0.000 0.457 142 Q N -0.526 119.280 119.800 0.009 0.000 2.084 142 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 142 Q C 1.933 177.932 176.000 -0.002 0.000 0.978 142 Q CA 1.637 57.440 55.803 -0.001 0.000 0.844 142 Q CB -0.201 28.529 28.738 -0.014 0.000 0.898 142 Q HN 0.595 nan 8.270 nan 0.000 0.426 143 D N 0.526 120.926 120.400 0.001 0.000 2.224 143 D HA -0.101 4.539 4.640 0.000 0.000 0.205 143 D C 1.856 178.161 176.300 0.008 0.000 0.965 143 D CA 0.444 54.446 54.000 0.003 0.000 0.852 143 D CB 0.017 40.820 40.800 0.004 0.000 0.947 143 D HN 0.124 nan 8.370 nan 0.000 0.494 144 L N 0.248 121.479 121.223 0.013 0.000 2.005 144 L HA -0.070 4.270 4.340 0.000 0.000 0.207 144 L C 1.813 178.686 176.870 0.006 0.000 1.072 144 L CA 1.661 56.511 54.840 0.017 0.000 0.744 144 L CB -0.495 41.580 42.059 0.026 0.000 0.895 144 L HN -0.040 nan 8.230 nan 0.000 0.433 145 L N -0.665 120.558 121.223 0.000 0.000 2.567 145 L HA 0.118 4.458 4.340 0.000 0.000 0.225 145 L C 0.279 177.140 176.870 -0.015 0.000 1.119 145 L CA 0.552 55.385 54.840 -0.013 0.000 0.871 145 L CB -0.476 41.574 42.059 -0.016 0.000 1.036 145 L HN 0.404 nan 8.230 nan 0.000 0.459 146 D N 0.952 121.346 120.400 -0.009 0.000 2.848 146 D HA -0.217 4.423 4.640 0.000 0.000 0.245 146 D C -0.504 175.788 176.300 -0.013 0.000 1.122 146 D CA 0.523 54.517 54.000 -0.010 0.000 0.769 146 D CB -0.715 40.079 40.800 -0.010 0.000 1.025 146 D HN 0.300 nan 8.370 nan 0.000 0.423 147 I N 0.206 120.769 120.570 -0.012 0.000 2.897 147 I HA 0.276 4.447 4.170 0.000 0.000 0.299 147 I C -1.163 174.945 176.117 -0.015 0.000 1.527 147 I CA -0.955 60.337 61.300 -0.013 0.000 0.979 147 I CB 1.642 39.634 38.000 -0.014 0.000 1.360 147 I HN 0.068 nan 8.210 nan 0.000 0.495 148 N N 4.397 123.085 118.700 -0.020 0.000 2.419 148 N HA 0.371 5.111 4.740 0.000 0.000 0.264 148 N C -1.017 174.476 175.510 -0.029 0.000 1.031 148 N CA -0.593 52.438 53.050 -0.031 0.000 0.951 148 N CB 1.966 40.428 38.487 -0.043 0.000 1.101 148 N HN 0.188 nan 8.380 nan 0.000 0.488 149 V N 3.441 123.339 119.914 -0.026 0.000 2.338 149 V HA -0.024 4.097 4.120 0.000 0.000 0.255 149 V C 0.935 176.995 176.094 -0.057 0.000 1.082 149 V CA -0.276 62.021 62.300 -0.004 0.000 0.951 149 V CB 0.457 32.301 31.823 0.034 0.000 1.102 149 V HN 0.692 nan 8.190 nan 0.000 0.489 150 D N 3.139 123.485 120.400 -0.089 0.000 2.303 150 D HA -0.208 4.432 4.640 0.000 0.000 0.190 150 D C 0.485 176.381 176.300 -0.674 0.000 1.011 150 D CA 2.400 56.181 54.000 -0.366 0.000 0.860 150 D CB 0.024 40.713 40.800 -0.186 0.000 0.961 150 D HN 0.621 nan 8.370 nan 0.000 0.453 151 Y N -2.268 118.087 120.300 0.093 0.000 2.876 151 Y HA 0.499 5.050 4.550 0.000 0.000 0.318 151 Y C -0.042 175.972 175.900 0.189 0.000 1.275 151 Y CA -1.305 56.846 58.100 0.085 0.000 1.144 151 Y CB 1.167 39.633 38.460 0.010 0.000 1.376 151 Y HN -0.041 nan 8.280 nan 0.000 0.589 155 I N 2.535 123.070 120.570 -0.059 0.000 2.569 155 I HA 0.356 4.526 4.170 0.000 0.000 0.290 155 I C -0.527 175.767 176.117 0.295 0.000 1.088 155 I CA -1.029 60.371 61.300 0.166 0.000 1.047 155 I CB 2.030 40.064 38.000 0.057 0.000 1.237 155 I HN 0.824 nan 8.210 nan 0.000 0.421 159 G N 1.830 110.663 108.800 0.054 0.000 2.476 159 G HA2 -0.256 3.705 3.960 0.000 0.000 0.218 159 G HA3 -0.256 3.705 3.960 0.000 0.000 0.218 159 G C 1.220 176.150 174.900 0.050 0.000 1.164 159 G CA 1.333 46.473 45.100 0.066 0.000 0.768 159 G HN 0.290 nan 8.290 nan 0.000 0.560 160 L N 0.669 121.921 121.223 0.048 0.000 1.994 160 L HA -0.019 4.321 4.340 0.000 0.000 0.208 160 L C 2.954 179.844 176.870 0.034 0.000 1.071 160 L CA 1.595 56.455 54.840 0.034 0.000 0.745 160 L CB -0.801 41.274 42.059 0.026 0.000 0.892 160 L HN 0.085 nan 8.230 nan 0.000 0.431 161 V N 0.317 120.254 119.914 0.039 0.000 2.252 161 V HA -0.374 3.746 4.120 0.000 0.000 0.249 161 V C 2.378 178.492 176.094 0.033 0.000 1.056 161 V CA 2.247 64.571 62.300 0.040 0.000 1.022 161 V CB -0.804 31.052 31.823 0.054 0.000 0.641 161 V HN 0.525 nan 8.190 nan 0.000 0.445 162 D N -0.560 119.859 120.400 0.032 0.000 2.097 162 D HA -0.150 4.490 4.640 0.000 0.000 0.195 162 D C 1.947 178.262 176.300 0.026 0.000 0.989 162 D CA 1.126 55.142 54.000 0.027 0.000 0.827 162 D CB -0.429 40.387 40.800 0.026 0.000 0.966 162 D HN 0.301 nan 8.370 nan 0.000 0.456 163 L N 0.778 122.019 121.223 0.029 0.000 2.013 163 L HA -0.174 4.166 4.340 0.000 0.000 0.212 163 L C 2.335 179.219 176.870 0.024 0.000 1.073 163 L CA 1.404 56.260 54.840 0.027 0.000 0.753 163 L CB -0.706 41.368 42.059 0.025 0.000 0.890 163 L HN -0.096 nan 8.230 nan 0.000 0.432 164 V N 0.211 120.138 119.914 0.022 0.000 2.255 164 V HA -0.322 3.798 4.120 0.000 0.000 0.247 164 V C 2.405 178.508 176.094 0.016 0.000 1.051 164 V CA 2.030 64.341 62.300 0.018 0.000 1.018 164 V CB -0.874 30.959 31.823 0.017 0.000 0.641 164 V HN 0.524 nan 8.190 nan 0.000 0.445 165 N N 0.411 119.121 118.700 0.017 0.000 2.205 165 N HA -0.129 4.611 4.740 0.000 0.000 0.186 165 N C 1.830 177.349 175.510 0.015 0.000 1.015 165 N CA 1.588 54.646 53.050 0.015 0.000 0.862 165 N CB -0.479 38.017 38.487 0.016 0.000 0.986 165 N HN 0.514 nan 8.380 nan 0.000 0.429 166 A N 0.577 123.408 122.820 0.019 0.000 2.019 166 A HA -0.087 4.233 4.320 0.000 0.000 0.219 166 A C 1.855 179.451 177.584 0.020 0.000 1.164 166 A CA 1.449 53.498 52.037 0.020 0.000 0.644 166 A CB -0.432 18.584 19.000 0.026 0.000 0.805 166 A HN 0.216 nan 8.150 nan 0.000 0.449 167 V N -3.547 116.379 119.914 0.021 0.000 3.252 167 V HA 0.562 4.682 4.120 0.000 0.000 0.350 167 V C 0.967 177.067 176.094 0.011 0.000 1.329 167 V CA 0.221 62.533 62.300 0.020 0.000 1.258 167 V CB -1.091 30.747 31.823 0.026 0.000 1.208 167 V HN 1.431 nan 8.190 nan 0.000 0.462 168 G N -0.251 108.554 108.800 0.008 0.000 2.246 168 G HA2 0.151 4.111 3.960 0.000 0.000 0.273 168 G HA3 0.151 4.111 3.960 0.000 0.000 0.273 168 G C 1.057 175.957 174.900 0.001 0.000 1.055 168 G CA 0.291 45.393 45.100 0.004 0.000 0.851 168 G HN 2.447 nan 8.290 nan 0.000 0.500 169 G N -1.141 107.660 108.800 0.002 0.000 2.888 169 G HA2 0.194 4.154 3.960 0.000 0.000 0.441 169 G HA3 0.194 4.154 3.960 0.000 0.000 0.441 169 G C 0.158 175.052 174.900 -0.009 0.000 1.461 169 G CA 0.150 45.248 45.100 -0.003 0.000 0.897 169 G HN 2.157 nan 8.290 nan 0.000 0.547 170 I N -3.744 116.814 120.570 -0.020 0.000 3.042 170 I HA 0.867 5.037 4.170 0.000 0.000 0.310 170 I C -0.129 175.957 176.117 -0.051 0.000 1.117 170 I CA -1.117 60.165 61.300 -0.032 0.000 1.003 170 I CB 2.406 40.386 38.000 -0.033 0.000 1.228 170 I HN 0.550 nan 8.210 nan 0.000 0.443 171 T N 3.621 118.141 114.554 -0.056 0.000 2.756 171 T HA 0.605 4.955 4.350 0.000 0.000 0.290 171 T C -0.289 174.349 174.700 -0.103 0.000 0.985 171 T CA -0.455 61.605 62.100 -0.066 0.000 0.955 171 T CB 1.174 70.013 68.868 -0.048 0.000 0.930 171 T HN 0.614 nan 8.240 nan 0.000 0.451 172 V N 1.284 121.103 119.914 -0.159 0.000 3.040 172 V HA 0.849 4.969 4.120 0.000 0.000 0.312 172 V C -0.325 175.683 176.094 -0.143 0.000 1.115 172 V CA -0.909 61.248 62.300 -0.237 0.000 0.998 172 V CB 2.170 33.590 31.823 -0.672 0.000 1.042 172 V HN 0.684 nan 8.190 nan 0.000 0.433 173 T N 2.899 117.407 114.554 -0.077 0.000 2.770 173 T HA 0.380 4.730 4.350 0.000 0.000 0.283 173 T C -0.236 174.494 174.700 0.049 0.000 0.988 173 T CA -0.045 62.050 62.100 -0.008 0.000 0.957 173 T CB 0.675 69.529 68.868 -0.023 0.000 0.930 173 T HN 0.922 nan 8.240 nan 0.000 0.443 174 N N 2.898 121.644 118.700 0.077 0.000 2.482 174 N HA 0.085 4.826 4.740 0.000 0.000 0.242 174 N C 1.314 176.790 175.510 -0.057 0.000 1.100 174 N CA -0.665 52.445 53.050 0.100 0.000 0.946 174 N CB 0.544 39.108 38.487 0.127 0.000 1.227 174 N HN 0.619 nan 8.380 nan 0.000 0.508 175 K N 1.915 122.170 120.400 -0.241 0.000 2.442 175 K HA -0.071 4.250 4.320 0.000 0.000 0.198 175 K C -0.112 176.224 176.600 -0.441 0.000 1.044 175 K CA 0.651 56.720 56.287 -0.363 0.000 0.948 175 K CB -0.221 32.006 32.500 -0.455 0.000 0.762 175 K HN 0.277 nan 8.250 nan 0.000 0.472 176 F N 1.630 121.462 119.950 -0.197 0.000 2.352 176 F HA 0.119 4.646 4.527 0.000 0.000 0.304 176 F C 1.204 176.828 175.800 -0.292 0.000 1.215 176 F CA -0.757 57.020 58.000 -0.373 0.000 1.121 176 F CB 0.473 38.861 39.000 -1.021 0.000 1.329 176 F HN -0.174 nan 8.300 nan 0.000 0.528 177 D N -0.959 119.435 120.400 -0.011 0.000 2.338 177 D HA 0.075 4.715 4.640 0.000 0.000 0.208 177 D C -0.026 176.343 176.300 0.115 0.000 0.997 177 D CA 0.643 54.704 54.000 0.101 0.000 0.880 177 D CB 0.074 41.011 40.800 0.228 0.000 0.980 177 D HN 0.213 nan 8.370 nan 0.000 0.509 178 F N -0.665 119.364 119.950 0.132 0.000 2.403 178 F HA 0.708 5.236 4.527 0.001 0.000 0.326 178 F C -2.555 173.290 175.800 0.075 0.000 1.099 178 F CA -3.239 54.801 58.000 0.068 0.000 1.036 178 F CB -0.652 38.356 39.000 0.013 0.000 1.336 178 F HN -0.366 nan 8.300 nan 0.000 0.497 179 P HA 0.320 nan 4.420 nan 0.000 0.286 179 P C -0.462 176.896 177.300 0.097 0.000 1.269 179 P CA -0.227 62.917 63.100 0.074 0.000 0.787 179 P CB 0.886 32.633 31.700 0.079 0.000 0.920 180 I N 2.690 123.284 120.570 0.041 0.000 2.587 180 I HA 0.177 4.347 4.170 0.000 0.000 0.284 180 I C 0.833 176.997 176.117 0.079 0.000 1.134 180 I CA 1.087 62.423 61.300 0.060 0.000 1.410 180 I CB 0.017 38.101 38.000 0.141 0.000 1.392 180 I HN 0.449 nan 8.210 nan 0.000 0.545 181 S N 7.223 122.967 115.700 0.074 0.000 2.587 181 S HA 0.565 5.035 4.470 0.000 0.000 0.269 181 S C -0.318 174.314 174.600 0.054 0.000 1.154 181 S CA -0.852 57.389 58.200 0.068 0.000 0.824 181 S CB 1.721 64.967 63.200 0.077 0.000 1.118 181 S HN 0.643 nan 8.310 nan 0.000 0.462 182 I N -0.990 119.619 120.570 0.065 0.000 3.817 182 I HA 0.586 4.756 4.170 0.000 0.000 0.322 182 I C 1.152 177.331 176.117 0.103 0.000 1.512 182 I CA -0.313 61.029 61.300 0.070 0.000 1.066 182 I CB 0.192 38.212 38.000 0.033 0.000 1.336 182 I HN 0.624 nan 8.210 nan 0.000 0.539 183 A N 1.668 124.544 122.820 0.093 0.000 1.972 183 A HA 0.047 4.367 4.320 0.000 0.000 0.219 183 A C 2.553 180.174 177.584 0.062 0.000 1.169 183 A CA 1.957 54.044 52.037 0.084 0.000 0.635 183 A CB -0.469 18.568 19.000 0.061 0.000 0.810 183 A HN 0.657 nan 8.150 nan 0.000 0.446 184 A N 1.031 123.881 122.820 0.051 0.000 1.859 184 A HA -0.270 4.050 4.320 0.000 0.000 0.217 184 A C 1.714 179.318 177.584 0.034 0.000 1.198 184 A CA 2.181 54.236 52.037 0.031 0.000 0.629 184 A CB -0.802 18.211 19.000 0.022 0.000 0.830 184 A HN 0.640 nan 8.150 nan 0.000 0.446 185 N N -0.230 118.505 118.700 0.059 0.000 2.353 185 N HA 0.146 4.886 4.740 0.000 0.000 0.185 185 N C -0.321 175.237 175.510 0.080 0.000 1.098 185 N CA 0.644 53.729 53.050 0.059 0.000 0.872 185 N CB 0.389 38.930 38.487 0.091 0.000 0.970 185 N HN 0.641 nan 8.380 nan 0.000 0.467 186 E N 0.010 120.273 120.200 0.105 0.000 3.544 186 E HA 0.099 4.449 4.350 0.000 0.000 0.264 186 E C -2.088 174.584 176.600 0.120 0.000 1.225 186 E CA -1.249 55.240 56.400 0.148 0.000 1.045 186 E CB 1.314 31.184 29.700 0.283 0.000 1.338 186 E HN 0.085 nan 8.360 nan 0.000 0.395 187 P HA -0.241 nan 4.420 nan 0.000 0.223 187 P C 0.448 177.739 177.300 -0.015 0.000 1.140 187 P CA 1.263 64.377 63.100 0.023 0.000 0.783 187 P CB 0.450 32.154 31.700 0.006 0.000 0.759 188 E N -0.262 119.900 120.200 -0.063 0.000 2.047 188 E HA -0.139 4.211 4.350 0.000 0.000 0.191 188 E C 0.594 177.014 176.600 -0.300 0.000 0.987 188 E CA 0.985 57.248 56.400 -0.228 0.000 0.799 188 E CB -1.316 28.149 29.700 -0.393 0.000 0.752 188 E HN 0.430 nan 8.360 nan 0.000 0.449 189 Y N 1.440 121.748 120.300 0.013 0.000 2.568 189 Y HA 0.163 4.714 4.550 0.000 0.000 0.338 189 Y C 0.837 176.746 175.900 0.015 0.000 1.245 189 Y CA -0.147 57.962 58.100 0.015 0.000 1.667 189 Y CB 0.236 38.707 38.460 0.018 0.000 1.568 189 Y HN -0.100 nan 8.280 nan 0.000 0.471 190 K N 1.509 121.955 120.400 0.077 0.000 2.487 190 K HA 0.176 4.496 4.320 0.000 0.000 0.192 190 K C 1.014 177.653 176.600 0.065 0.000 1.027 190 K CA 0.025 56.347 56.287 0.058 0.000 1.054 190 K CB 0.240 32.752 32.500 0.020 0.000 0.824 190 K HN 0.545 nan 8.250 nan 0.000 0.510 191 A N 1.471 124.343 122.820 0.088 0.000 2.366 191 A HA 0.397 4.718 4.320 0.000 0.000 0.249 191 A C 0.166 177.788 177.584 0.064 0.000 1.084 191 A CA -0.387 51.691 52.037 0.068 0.000 0.794 191 A CB 0.461 19.508 19.000 0.078 0.000 1.034 191 A HN 0.073 nan 8.150 nan 0.000 0.491 192 V N -1.674 118.262 119.914 0.036 0.000 3.232 192 V HA 0.778 4.898 4.120 0.000 0.000 0.303 192 V C -1.059 175.029 176.094 -0.011 0.000 1.311 192 V CA -0.715 61.603 62.300 0.031 0.000 1.061 192 V CB 1.636 33.477 31.823 0.029 0.000 1.085 192 V HN 0.842 nan 8.190 nan 0.000 0.447 193 V N 2.228 122.135 119.914 -0.011 0.000 2.349 193 V HA 0.497 4.618 4.120 0.000 0.000 0.284 193 V C 0.068 176.082 176.094 -0.132 0.000 1.014 193 V CA -0.438 61.806 62.300 -0.094 0.000 0.826 193 V CB 0.865 32.681 31.823 -0.011 0.000 1.009 193 V HN 0.962 nan 8.190 nan 0.000 0.431 194 E N 4.901 124.936 120.200 -0.275 0.000 2.438 194 E HA 0.145 4.495 4.350 0.000 0.000 0.261 194 E C -2.340 174.216 176.600 -0.073 0.000 1.103 194 E CA -1.573 54.718 56.400 -0.182 0.000 0.959 194 E CB 0.384 29.971 29.700 -0.189 0.000 0.958 194 E HN 0.372 nan 8.360 nan 0.000 0.447 195 P HA 0.099 nan 4.420 nan 0.000 0.267 195 P C 0.211 177.653 177.300 0.238 0.000 1.200 195 P CA 0.874 64.030 63.100 0.094 0.000 0.772 195 P CB 0.506 32.238 31.700 0.054 0.000 0.855 196 G N 1.171 110.067 108.800 0.160 0.000 2.428 196 G HA2 -0.075 3.885 3.960 0.000 0.000 0.202 196 G HA3 -0.075 3.885 3.960 0.000 0.000 0.202 196 G C -0.999 173.935 174.900 0.055 0.000 1.247 196 G CA -0.666 44.482 45.100 0.081 0.000 1.020 196 G HN 0.543 nan 8.290 nan 0.000 0.529 197 T N 0.908 115.330 114.554 -0.220 0.000 2.859 197 T HA 0.791 5.141 4.350 0.000 0.000 0.281 197 T C -0.596 173.779 174.700 -0.542 0.000 1.005 197 T CA 0.013 61.996 62.100 -0.196 0.000 1.025 197 T CB 1.342 70.113 68.868 -0.162 0.000 0.977 197 T HN 0.812 nan 8.240 nan 0.000 0.458 198 H N -0.115 118.910 119.070 -0.076 0.000 3.068 198 H HA 0.392 4.948 4.556 0.000 0.000 0.342 198 H C -0.792 174.487 175.328 -0.082 0.000 1.284 198 H CA -0.949 55.059 56.048 -0.067 0.000 1.181 198 H CB 1.112 30.838 29.762 -0.059 0.000 1.898 198 H HN 0.448 nan 8.280 nan 0.000 0.540 199 K N 3.330 123.769 120.400 0.066 0.000 2.267 199 K HA 0.414 4.734 4.320 0.000 0.000 0.282 199 K C -0.394 176.213 176.600 0.012 0.000 1.078 199 K CA -0.360 55.933 56.287 0.011 0.000 0.903 199 K CB 0.161 32.662 32.500 0.002 0.000 1.111 199 K HN 0.608 nan 8.250 nan 0.000 0.475 200 I N 1.201 121.755 120.570 -0.026 0.000 3.062 200 I HA 0.395 4.565 4.170 0.000 0.000 0.316 200 I C -0.005 176.100 176.117 -0.020 0.000 1.041 200 I CA -1.152 60.128 61.300 -0.034 0.000 1.069 200 I CB 1.323 39.276 38.000 -0.077 0.000 1.300 200 I HN 0.637 nan 8.210 nan 0.000 0.518 201 N N 1.361 120.055 118.700 -0.009 0.000 2.604 201 N HA 0.251 4.992 4.740 0.000 0.000 0.297 201 N C 0.864 176.381 175.510 0.011 0.000 1.266 201 N CA -0.174 52.878 53.050 0.003 0.000 0.961 201 N CB 1.015 39.507 38.487 0.010 0.000 1.166 201 N HN 0.823 nan 8.380 nan 0.000 0.601 202 G N 0.212 109.024 108.800 0.020 0.000 2.459 202 G HA2 -0.324 3.637 3.960 0.000 0.000 0.217 202 G HA3 -0.324 3.637 3.960 0.000 0.000 0.217 202 G C 1.244 176.170 174.900 0.043 0.000 1.183 202 G CA 1.087 46.205 45.100 0.030 0.000 0.776 202 G HN 0.684 nan 8.290 nan 0.000 0.552 203 E N 0.477 120.709 120.200 0.053 0.000 2.070 203 E HA -0.151 4.199 4.350 0.000 0.000 0.197 203 E C 2.786 179.431 176.600 0.075 0.000 1.004 203 E CA 1.536 57.985 56.400 0.081 0.000 0.805 203 E CB -0.242 29.505 29.700 0.077 0.000 0.744 203 E HN 0.636 nan 8.360 nan 0.000 0.451 204 Q N -0.609 119.221 119.800 0.050 0.000 2.050 204 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 204 Q C 2.287 178.324 176.000 0.061 0.000 0.980 204 Q CA 1.347 57.175 55.803 0.042 0.000 0.840 204 Q CB -0.298 28.442 28.738 0.003 0.000 0.898 204 Q HN 0.336 nan 8.270 nan 0.000 0.424 205 A N 1.281 124.127 122.820 0.044 0.000 1.917 205 A HA -0.227 4.093 4.320 0.000 0.000 0.219 205 A C 2.099 179.740 177.584 0.095 0.000 1.182 205 A CA 1.544 53.622 52.037 0.070 0.000 0.633 205 A CB -0.742 18.282 19.000 0.039 0.000 0.819 205 A HN 0.361 nan 8.150 nan 0.000 0.448 206 L N 0.041 121.293 121.223 0.048 0.000 1.994 206 L HA -0.126 4.215 4.340 0.000 0.000 0.208 206 L C 2.391 179.240 176.870 -0.034 0.000 1.071 206 L CA 2.224 57.060 54.840 -0.008 0.000 0.745 206 L CB -0.739 41.300 42.059 -0.032 0.000 0.892 206 L HN 0.158 nan 8.230 nan 0.000 0.431 207 V N -0.907 119.008 119.914 0.001 0.000 2.392 207 V HA -0.333 3.787 4.120 0.000 0.000 0.249 207 V C 2.351 178.475 176.094 0.049 0.000 1.059 207 V CA 2.062 64.364 62.300 0.003 0.000 1.051 207 V CB -1.116 30.742 31.823 0.058 0.000 0.658 207 V HN 0.632 nan 8.190 nan 0.000 0.455 208 Y N 1.952 122.235 120.300 -0.029 0.000 2.333 208 Y HA -0.186 4.364 4.550 0.001 0.000 0.290 208 Y C 2.509 178.397 175.900 -0.020 0.000 1.144 208 Y CA 1.471 59.564 58.100 -0.012 0.000 1.228 208 Y CB -0.063 38.396 38.460 -0.002 0.000 0.985 208 Y HN 0.407 nan 8.280 nan 0.000 0.542 209 S N -0.866 114.825 115.700 -0.015 0.000 2.556 209 S HA 0.319 4.790 4.470 0.000 0.000 0.216 209 S C 0.621 175.141 174.600 -0.133 0.000 0.970 209 S CA -0.572 57.567 58.200 -0.102 0.000 0.912 209 S CB 0.193 63.383 63.200 -0.016 0.000 0.790 209 S HN 0.223 nan 8.310 nan 0.000 0.504 213 Y N 2.262 122.518 120.300 -0.073 0.000 2.483 213 Y HA 0.024 4.574 4.550 0.000 0.000 0.291 213 Y C 1.282 177.124 175.900 -0.097 0.000 1.143 213 Y CA 1.221 59.276 58.100 -0.076 0.000 1.289 213 Y CB 0.057 38.472 38.460 -0.073 0.000 0.983 213 Y HN 0.137 nan 8.280 nan 0.000 0.556 214 D N -0.774 119.607 120.400 -0.030 0.000 2.349 214 D HA -0.021 4.620 4.640 0.000 0.000 0.214 214 D C -0.218 176.024 176.300 -0.097 0.000 1.063 214 D CA 0.369 54.298 54.000 -0.119 0.000 0.847 214 D CB 0.203 40.902 40.800 -0.169 0.000 0.933 214 D HN 0.219 nan 8.370 nan 0.000 0.513 215 D N 0.552 120.918 120.400 -0.057 0.000 2.392 215 D HA 0.160 4.800 4.640 0.000 0.000 0.228 215 D C -1.719 174.635 176.300 0.090 0.000 1.074 215 D CA -2.287 51.750 54.000 0.061 0.000 0.838 215 D CB 2.207 43.052 40.800 0.075 0.000 1.067 215 D HN -0.210 nan 8.370 nan 0.000 0.511 216 P HA -0.139 nan 4.420 nan 0.000 0.217 216 P C 0.302 177.662 177.300 0.101 0.000 1.148 216 P CA 1.137 64.305 63.100 0.112 0.000 0.834 216 P CB 0.293 32.072 31.700 0.131 0.000 0.783 217 E N -0.963 119.306 120.200 0.115 0.000 2.502 217 E HA 0.158 4.509 4.350 0.000 0.000 0.194 217 E C 1.483 178.129 176.600 0.077 0.000 1.062 217 E CA 0.192 56.665 56.400 0.122 0.000 0.867 217 E CB -0.541 29.238 29.700 0.132 0.000 0.888 217 E HN 0.131 nan 8.360 nan 0.000 0.510 218 G N 2.241 111.048 108.800 0.012 0.000 2.632 218 G HA2 -0.492 3.468 3.960 0.000 0.000 0.322 218 G HA3 -0.492 3.468 3.960 0.000 0.000 0.322 218 G C 0.719 175.514 174.900 -0.175 0.000 1.326 218 G CA 0.715 45.761 45.100 -0.090 0.000 0.986 218 G HN 0.401 nan 8.290 nan 0.000 0.541 219 D N -0.996 119.220 120.400 -0.306 0.000 2.354 219 D HA -0.015 4.625 4.640 0.000 0.000 0.216 219 D C 2.083 178.164 176.300 -0.365 0.000 0.970 219 D CA 1.527 55.300 54.000 -0.379 0.000 0.905 219 D CB -0.099 40.426 40.800 -0.459 0.000 0.903 219 D HN 0.446 nan 8.370 nan 0.000 0.508 220 Y N -0.928 119.354 120.300 -0.031 0.000 2.397 220 Y HA 0.247 4.797 4.550 0.000 0.000 0.292 220 Y C 2.460 178.345 175.900 -0.025 0.000 1.115 220 Y CA 0.763 58.852 58.100 -0.019 0.000 1.208 220 Y CB -0.683 37.775 38.460 -0.005 0.000 1.046 220 Y HN -0.024 nan 8.280 nan 0.000 0.552 221 G N 0.045 108.901 108.800 0.094 0.000 2.414 221 G HA2 -0.253 3.708 3.960 0.000 0.000 0.215 221 G HA3 -0.253 3.708 3.960 0.000 0.000 0.215 221 G C 1.780 176.668 174.900 -0.021 0.000 1.188 221 G CA 0.782 45.913 45.100 0.051 0.000 0.783 221 G HN 0.277 nan 8.290 nan 0.000 0.537 222 R N 0.192 120.647 120.500 -0.075 0.000 2.133 222 R HA -0.170 4.171 4.340 0.000 0.000 0.247 222 R C 2.549 178.788 176.300 -0.102 0.000 1.151 222 R CA 2.031 58.051 56.100 -0.132 0.000 0.971 222 R CB -0.273 29.919 30.300 -0.180 0.000 0.866 222 R HN 0.467 nan 8.270 nan 0.000 0.447 223 Q N -0.403 119.368 119.800 -0.049 0.000 2.137 223 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 223 Q C 1.963 177.962 176.000 -0.000 0.000 0.960 223 Q CA 1.156 56.951 55.803 -0.013 0.000 0.847 223 Q CB 0.102 28.866 28.738 0.043 0.000 0.915 223 Q HN 0.083 nan 8.270 nan 0.000 0.448 224 K N 1.160 121.564 120.400 0.008 0.000 2.032 224 K HA -0.135 4.185 4.320 0.000 0.000 0.209 224 K C 1.873 178.465 176.600 -0.013 0.000 1.048 224 K CA 1.429 57.718 56.287 0.003 0.000 0.927 224 K CB 0.006 32.508 32.500 0.004 0.000 0.712 224 K HN 0.013 nan 8.250 nan 0.000 0.441 225 R N -0.045 120.415 120.500 -0.067 0.000 2.105 225 R HA -0.131 4.209 4.340 0.000 0.000 0.239 225 R C 2.498 178.780 176.300 -0.030 0.000 1.135 225 R CA 1.777 57.808 56.100 -0.115 0.000 0.967 225 R CB -0.176 29.861 30.300 -0.438 0.000 0.861 225 R HN 0.368 nan 8.270 nan 0.000 0.442 226 Q N -0.120 119.653 119.800 -0.045 0.000 2.084 226 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 226 Q C 2.129 178.137 176.000 0.013 0.000 0.978 226 Q CA 1.479 57.273 55.803 -0.015 0.000 0.844 226 Q CB 0.012 28.732 28.738 -0.030 0.000 0.898 226 Q HN 0.303 nan 8.270 nan 0.000 0.426 227 R N 0.286 120.794 120.500 0.014 0.000 2.092 227 R HA -0.149 4.192 4.340 0.000 0.000 0.231 227 R C 2.208 178.526 176.300 0.029 0.000 1.119 227 R CA 1.280 57.391 56.100 0.019 0.000 0.970 227 R CB -0.151 30.158 30.300 0.015 0.000 0.864 227 R HN 0.334 nan 8.270 nan 0.000 0.440 228 E N 0.651 120.880 120.200 0.048 0.000 2.023 228 E HA -0.199 4.151 4.350 0.000 0.000 0.196 228 E C 1.888 178.532 176.600 0.073 0.000 1.003 228 E CA 1.771 58.213 56.400 0.071 0.000 0.809 228 E CB 0.088 29.870 29.700 0.136 0.000 0.755 228 E HN 0.088 nan 8.360 nan 0.000 0.449 229 V N 1.658 121.634 119.914 0.103 0.000 2.332 229 V HA -0.291 3.830 4.120 0.000 0.000 0.248 229 V C 2.498 178.616 176.094 0.039 0.000 1.055 229 V CA 1.370 63.718 62.300 0.081 0.000 1.038 229 V CB -0.495 31.391 31.823 0.105 0.000 0.651 229 V HN 0.396 nan 8.190 nan 0.000 0.450 230 I N -0.028 120.559 120.570 0.029 0.000 2.142 230 I HA -0.260 3.910 4.170 0.000 0.000 0.240 230 I C 2.680 178.801 176.117 0.006 0.000 1.078 230 I CA 1.769 63.075 61.300 0.011 0.000 1.343 230 I CB -1.154 36.849 38.000 0.004 0.000 1.046 230 I HN 0.451 nan 8.210 nan 0.000 0.405 231 Q N 0.276 120.081 119.800 0.008 0.000 2.096 231 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 231 Q C 2.209 178.208 176.000 -0.002 0.000 0.982 231 Q CA 1.622 57.425 55.803 -0.000 0.000 0.850 231 Q CB -0.150 28.589 28.738 0.000 0.000 0.901 231 Q HN 0.486 nan 8.270 nan 0.000 0.422 232 K N 0.019 120.422 120.400 0.005 0.000 2.057 232 K HA -0.085 4.235 4.320 0.000 0.000 0.206 232 K C 2.067 178.668 176.600 0.002 0.000 1.050 232 K CA 1.109 57.396 56.287 0.000 0.000 0.935 232 K CB -0.053 32.447 32.500 0.000 0.000 0.715 232 K HN 0.025 nan 8.250 nan 0.000 0.439 233 V N 1.767 121.684 119.914 0.006 0.000 2.626 233 V HA -0.201 3.919 4.120 0.000 0.000 0.252 233 V C 2.090 178.190 176.094 0.009 0.000 1.067 233 V CA 1.378 63.683 62.300 0.009 0.000 1.081 233 V CB -0.298 31.532 31.823 0.011 0.000 0.686 233 V HN 0.263 nan 8.190 nan 0.000 0.468 234 L N -0.510 120.714 121.223 0.000 0.000 2.068 234 L HA -0.123 4.218 4.340 0.000 0.000 0.204 234 L C 2.573 179.444 176.870 0.001 0.000 1.076 234 L CA 1.627 56.463 54.840 -0.007 0.000 0.753 234 L CB -0.518 41.529 42.059 -0.020 0.000 0.910 234 L HN 0.223 nan 8.230 nan 0.000 0.439 235 K N 0.260 120.658 120.400 -0.005 0.000 2.074 235 K HA -0.295 4.025 4.320 0.000 0.000 0.209 235 K C 2.209 178.816 176.600 0.012 0.000 1.048 235 K CA 1.766 58.050 56.287 -0.006 0.000 0.926 235 K CB 0.074 32.566 32.500 -0.014 0.000 0.713 235 K HN -0.050 nan 8.250 nan 0.000 0.444 236 K N 0.949 121.358 120.400 0.016 0.000 1.985 236 K HA -0.065 4.255 4.320 0.000 0.000 0.210 236 K C 1.940 178.572 176.600 0.055 0.000 1.047 236 K CA 1.523 57.825 56.287 0.025 0.000 0.932 236 K CB -0.312 32.199 32.500 0.018 0.000 0.716 236 K HN 0.163 nan 8.250 nan 0.000 0.439 237 I N 0.660 121.273 120.570 0.071 0.000 2.052 237 I HA -0.371 3.799 4.170 0.000 0.000 0.235 237 I C 2.122 178.383 176.117 0.239 0.000 1.046 237 I CA 1.531 62.919 61.300 0.146 0.000 1.308 237 I CB -0.507 37.559 38.000 0.109 0.000 1.031 237 I HN 0.127 nan 8.210 nan 0.000 0.395 238 L N 0.584 121.904 121.223 0.162 0.000 2.089 238 L HA -0.307 4.033 4.340 0.000 0.000 0.213 238 L C 2.820 179.785 176.870 0.159 0.000 1.079 238 L CA 1.554 56.502 54.840 0.179 0.000 0.758 238 L CB -1.006 41.087 42.059 0.055 0.000 0.891 238 L HN 0.377 nan 8.230 nan 0.000 0.433 239 A N 0.079 122.952 122.820 0.088 0.000 1.933 239 A HA -0.160 4.161 4.320 0.000 0.000 0.218 239 A C 2.270 179.876 177.584 0.035 0.000 1.175 239 A CA 1.237 53.302 52.037 0.047 0.000 0.628 239 A CB -0.589 18.425 19.000 0.024 0.000 0.814 239 A HN 0.377 nan 8.150 nan 0.000 0.444 240 L N -1.038 120.209 121.223 0.040 0.000 2.081 240 L HA -0.230 4.110 4.340 0.000 0.000 0.212 240 L C 1.055 177.871 176.870 -0.091 0.000 1.080 240 L CA 1.256 56.074 54.840 -0.037 0.000 0.754 240 L CB -0.851 41.165 42.059 -0.073 0.000 0.893 240 L HN 0.636 nan 8.230 nan 0.000 0.433 241 N N 0.335 119.019 118.700 -0.027 0.000 2.669 241 N HA -0.222 4.518 4.740 0.000 0.000 0.266 241 N C -0.664 174.722 175.510 -0.207 0.000 1.024 241 N CA 0.863 53.906 53.050 -0.012 0.000 0.766 241 N CB -0.543 37.960 38.487 0.027 0.000 0.898 241 N HN 0.261 nan 8.380 nan 0.000 0.548 242 S N 0.813 116.145 115.700 -0.614 0.000 2.649 242 S HA 0.426 4.896 4.470 0.000 0.000 0.274 242 S C 0.563 174.638 174.600 -0.875 0.000 1.176 242 S CA -0.762 57.128 58.200 -0.518 0.000 0.988 242 S CB 0.680 63.667 63.200 -0.354 0.000 1.071 242 S HN 0.297 nan 8.310 nan 0.000 0.478 243 I N 4.908 125.272 120.570 -0.343 0.000 2.546 243 I HA 0.053 4.223 4.170 0.000 0.000 0.255 243 I C 2.151 178.220 176.117 -0.080 0.000 1.163 243 I CA 1.701 62.966 61.300 -0.058 0.000 1.457 243 I CB -0.340 37.716 38.000 0.094 0.000 1.092 243 I HN 0.689 nan 8.210 nan 0.000 0.434 244 S N -0.575 115.044 115.700 -0.135 0.000 2.355 244 S HA -0.157 4.313 4.470 0.000 0.000 0.222 244 S C 2.225 176.765 174.600 -0.100 0.000 1.031 244 S CA 1.792 59.943 58.200 -0.081 0.000 0.993 244 S CB -0.435 62.720 63.200 -0.075 0.000 0.859 244 S HN 0.575 nan 8.310 nan 0.000 0.453 245 S N 0.392 115.967 115.700 -0.207 0.000 2.383 245 S HA -0.075 4.395 4.470 0.000 0.000 0.229 245 S C 1.589 176.146 174.600 -0.071 0.000 1.030 245 S CA 1.422 59.518 58.200 -0.173 0.000 1.002 245 S CB -0.535 62.513 63.200 -0.253 0.000 0.829 245 S HN 0.658 nan 8.310 nan 0.000 0.467 246 Y N 1.850 122.152 120.300 0.003 0.000 2.163 246 Y HA -0.009 4.541 4.550 0.000 0.000 0.288 246 Y C 2.270 178.171 175.900 0.002 0.000 1.136 246 Y CA 0.285 58.387 58.100 0.002 0.000 1.147 246 Y CB -0.845 37.617 38.460 0.004 0.000 0.987 246 Y HN 0.161 nan 8.280 nan 0.000 0.509 247 K N 0.499 120.993 120.400 0.157 0.000 2.044 247 K HA -0.234 4.087 4.320 0.000 0.000 0.210 247 K C 2.035 178.672 176.600 0.062 0.000 1.049 247 K CA 1.897 58.237 56.287 0.088 0.000 0.927 247 K CB -0.261 32.272 32.500 0.055 0.000 0.713 247 K HN 0.312 nan 8.250 nan 0.000 0.443 248 K N 0.595 121.023 120.400 0.046 0.000 2.063 248 K HA -0.131 4.189 4.320 0.000 0.000 0.208 248 K C 2.195 178.820 176.600 0.042 0.000 1.048 248 K CA 1.353 57.659 56.287 0.032 0.000 0.928 248 K CB -0.201 32.308 32.500 0.014 0.000 0.713 248 K HN 0.163 nan 8.250 nan 0.000 0.442 249 I N 1.167 121.775 120.570 0.062 0.000 2.202 249 I HA -0.263 3.907 4.170 0.000 0.000 0.242 249 I C 2.139 178.288 176.117 0.054 0.000 1.091 249 I CA 1.136 62.474 61.300 0.063 0.000 1.368 249 I CB -0.217 37.839 38.000 0.094 0.000 1.058 249 I HN 0.113 nan 8.210 nan 0.000 0.410 250 L N 0.312 121.570 121.223 0.058 0.000 2.362 250 L HA -0.140 4.200 4.340 0.000 0.000 0.219 250 L C 2.580 179.470 176.870 0.034 0.000 1.134 250 L CA 1.234 56.096 54.840 0.037 0.000 0.807 250 L CB -0.547 41.528 42.059 0.027 0.000 0.927 250 L HN 0.374 nan 8.230 nan 0.000 0.447 251 S N -0.380 115.342 115.700 0.037 0.000 2.470 251 S HA 0.057 4.527 4.470 0.000 0.000 0.222 251 S C 2.106 176.725 174.600 0.032 0.000 1.024 251 S CA 0.433 58.652 58.200 0.033 0.000 0.931 251 S CB 0.192 63.410 63.200 0.029 0.000 0.791 251 S HN 0.273 nan 8.310 nan 0.000 0.513 252 A N 0.942 123.781 122.820 0.032 0.000 1.969 252 A HA 0.139 4.459 4.320 0.000 0.000 0.218 252 A C 2.253 179.856 177.584 0.032 0.000 1.169 252 A CA 1.524 53.578 52.037 0.028 0.000 0.635 252 A CB -0.774 18.243 19.000 0.028 0.000 0.810 252 A HN 0.688 nan 8.150 nan 0.000 0.445 253 V N -1.196 118.741 119.914 0.038 0.000 3.644 253 V HA -0.005 4.115 4.120 0.000 0.000 0.267 253 V C 2.238 178.370 176.094 0.063 0.000 1.277 253 V CA 1.470 63.799 62.300 0.048 0.000 1.096 253 V CB -0.051 31.798 31.823 0.044 0.000 0.828 253 V HN 0.611 nan 8.190 nan 0.000 0.446 254 S N 1.934 117.666 115.700 0.053 0.000 2.406 254 S HA -0.369 4.101 4.470 0.000 0.000 0.242 254 S C 1.618 176.273 174.600 0.092 0.000 1.079 254 S CA 3.016 61.253 58.200 0.061 0.000 1.133 254 S CB -0.605 62.623 63.200 0.046 0.000 1.005 254 S HN 0.804 nan 8.310 nan 0.000 0.443 255 N N 1.475 120.221 118.700 0.077 0.000 2.550 255 N HA 0.135 4.875 4.740 0.000 0.000 0.186 255 N C 0.002 175.582 175.510 0.117 0.000 1.110 255 N CA 0.529 53.628 53.050 0.082 0.000 0.912 255 N CB -0.020 38.484 38.487 0.028 0.000 0.968 255 N HN 0.501 nan 8.380 nan 0.000 0.448 259 T N 1.358 115.820 114.554 -0.153 0.000 2.932 259 T HA 0.403 4.753 4.350 0.000 0.000 0.289 259 T C 0.553 175.281 174.700 0.046 0.000 1.039 259 T CA -0.321 61.717 62.100 -0.103 0.000 1.024 259 T CB 1.246 70.047 68.868 -0.112 0.000 1.090 259 T HN 0.701 nan 8.240 nan 0.000 0.496 260 N N 1.975 120.768 118.700 0.155 0.000 2.494 260 N HA 0.117 4.857 4.740 0.000 0.000 0.182 260 N C 0.580 176.185 175.510 0.158 0.000 1.076 260 N CA -0.003 53.169 53.050 0.204 0.000 0.908 260 N CB 0.025 38.696 38.487 0.306 0.000 0.967 260 N HN 0.579 nan 8.380 nan 0.000 0.449 261 I N 0.783 121.401 120.570 0.081 0.000 2.938 261 I HA -0.066 4.104 4.170 0.000 0.000 0.285 261 I C 1.525 177.636 176.117 -0.010 0.000 1.182 261 I CA -0.026 61.262 61.300 -0.019 0.000 1.388 261 I CB 0.832 38.721 38.000 -0.184 0.000 1.390 261 I HN 0.085 nan 8.210 nan 0.000 0.600 262 E N 3.369 123.555 120.200 -0.023 0.000 2.216 262 E HA -0.068 4.282 4.350 0.000 0.000 0.192 262 E C 1.427 178.015 176.600 -0.019 0.000 0.988 262 E CA 0.590 56.988 56.400 -0.004 0.000 0.834 262 E CB 0.119 29.825 29.700 0.009 0.000 0.772 262 E HN 0.528 nan 8.360 nan 0.000 0.479 263 I N 0.812 121.352 120.570 -0.049 0.000 3.239 263 I HA -0.410 3.761 4.170 0.000 0.000 0.249 263 I C 0.737 176.843 176.117 -0.017 0.000 0.576 263 I CA 1.236 62.511 61.300 -0.042 0.000 1.426 263 I CB -3.249 34.730 38.000 -0.034 0.000 1.085 263 I HN 0.204 nan 8.210 nan 0.000 0.384 264 S N -0.050 115.645 115.700 -0.009 0.000 2.687 264 S HA 0.167 4.637 4.470 0.000 0.000 0.248 264 S C 0.792 175.394 174.600 0.003 0.000 1.390 264 S CA 0.351 58.552 58.200 0.002 0.000 0.963 264 S CB 1.179 64.383 63.200 0.008 0.000 0.957 264 S HN 0.383 nan 8.310 nan 0.000 0.584 265 S N -0.322 115.383 115.700 0.008 0.000 2.617 265 S HA 0.283 4.753 4.470 0.000 0.000 0.259 265 S C 0.165 174.771 174.600 0.010 0.000 1.301 265 S CA -0.082 58.125 58.200 0.011 0.000 0.984 265 S CB -0.307 62.901 63.200 0.012 0.000 0.954 265 S HN 0.798 nan 8.310 nan 0.000 0.572 266 K N -0.182 120.226 120.400 0.013 0.000 3.130 266 K HA -0.128 4.192 4.320 0.000 0.000 0.282 266 K C 0.729 177.337 176.600 0.012 0.000 1.145 266 K CA 1.450 57.745 56.287 0.014 0.000 0.831 266 K CB -2.032 30.475 32.500 0.012 0.000 1.226 266 K HN 0.579 nan 8.250 nan 0.000 0.478 267 T N -1.139 113.420 114.554 0.008 0.000 2.990 267 T HA 0.179 4.530 4.350 0.000 0.000 0.250 267 T C 1.580 176.284 174.700 0.005 0.000 1.041 267 T CA 0.394 62.493 62.100 -0.002 0.000 1.010 267 T CB -0.005 68.850 68.868 -0.022 0.000 1.003 267 T HN 0.521 nan 8.240 nan 0.000 0.499 268 I N 0.553 121.135 120.570 0.021 0.000 2.353 268 I HA 0.090 4.260 4.170 0.000 0.000 0.248 268 I C -1.210 174.936 176.117 0.047 0.000 1.119 268 I CA 0.521 61.843 61.300 0.037 0.000 1.417 268 I CB -1.424 36.611 38.000 0.058 0.000 1.078 268 I HN 0.022 nan 8.210 nan 0.000 0.421 269 P HA -0.098 nan 4.420 nan 0.000 0.216 269 P C 1.162 178.490 177.300 0.047 0.000 1.153 269 P CA 1.661 64.784 63.100 0.039 0.000 0.848 269 P CB -0.224 31.493 31.700 0.028 0.000 0.787 270 N N -0.334 118.399 118.700 0.054 0.000 2.058 270 N HA -0.102 4.638 4.740 0.000 0.000 0.191 270 N C 1.852 177.477 175.510 0.193 0.000 1.037 270 N CA 1.186 54.291 53.050 0.092 0.000 0.848 270 N CB -0.888 37.640 38.487 0.068 0.000 1.021 270 N HN 0.178 nan 8.380 nan 0.000 0.422 271 L N 0.808 122.111 121.223 0.132 0.000 2.027 271 L HA -0.120 4.221 4.340 0.000 0.000 0.206 271 L C 2.081 179.080 176.870 0.215 0.000 1.074 271 L CA 0.571 55.510 54.840 0.165 0.000 0.745 271 L CB -0.405 41.652 42.059 -0.004 0.000 0.898 271 L HN 0.062 nan 8.230 nan 0.000 0.433 272 L N 0.057 121.343 121.223 0.104 0.000 2.189 272 L HA -0.217 4.123 4.340 0.000 0.000 0.214 272 L C 2.690 179.606 176.870 0.077 0.000 1.097 272 L CA 1.817 56.704 54.840 0.077 0.000 0.764 272 L CB -1.514 40.589 42.059 0.073 0.000 0.900 272 L HN 0.213 nan 8.230 nan 0.000 0.436 273 A N -1.898 120.959 122.820 0.062 0.000 2.131 273 A HA -0.194 4.127 4.320 0.000 0.000 0.220 273 A C 1.652 179.120 177.584 -0.192 0.000 1.158 273 A CA 1.370 53.341 52.037 -0.109 0.000 0.665 273 A CB -0.712 18.139 19.000 -0.249 0.000 0.795 273 A HN 0.499 nan 8.150 nan 0.000 0.460 274 Y N -1.149 119.179 120.300 0.047 0.000 2.467 274 Y HA 0.188 4.738 4.550 0.000 0.000 0.250 274 Y C 1.845 177.754 175.900 0.016 0.000 1.155 274 Y CA 0.158 58.291 58.100 0.056 0.000 1.249 274 Y CB 0.101 38.635 38.460 0.123 0.000 1.146 274 Y HN 0.265 nan 8.280 nan 0.000 0.524 275 K N 1.178 121.654 120.400 0.127 0.000 2.152 275 K HA -0.224 4.096 4.320 0.000 0.000 0.206 275 K C 0.326 176.953 176.600 0.045 0.000 1.048 275 K CA 2.380 58.696 56.287 0.048 0.000 0.933 275 K CB -0.049 32.466 32.500 0.026 0.000 0.721 275 K HN 0.350 nan 8.250 nan 0.000 0.447 276 D N -0.233 120.199 120.400 0.054 0.000 2.183 276 D HA -0.063 4.578 4.640 0.000 0.000 0.203 276 D C 1.788 178.138 176.300 0.083 0.000 0.969 276 D CA 0.964 54.998 54.000 0.056 0.000 0.842 276 D CB 0.015 40.848 40.800 0.055 0.000 0.957 276 D HN 0.076 nan 8.370 nan 0.000 0.484 277 S N 0.334 116.091 115.700 0.096 0.000 2.399 277 S HA -0.055 4.415 4.470 0.000 0.000 0.231 277 S C 1.835 176.488 174.600 0.089 0.000 1.022 277 S CA 0.574 58.843 58.200 0.116 0.000 0.983 277 S CB -0.237 63.040 63.200 0.128 0.000 0.803 277 S HN 0.285 nan 8.310 nan 0.000 0.480 278 L N 0.973 122.223 121.223 0.045 0.000 2.551 278 L HA 0.037 4.377 4.340 0.000 0.000 0.228 278 L C 2.155 178.992 176.870 -0.056 0.000 1.153 278 L CA 0.609 55.448 54.840 -0.001 0.000 0.851 278 L CB -0.446 41.604 42.059 -0.015 0.000 0.959 278 L HN 0.181 nan 8.230 nan 0.000 0.451 279 E N -0.170 119.965 120.200 -0.108 0.000 2.347 279 E HA -0.073 4.277 4.350 0.000 0.000 0.196 279 E C -0.422 175.758 176.600 -0.699 0.000 1.008 279 E CA 0.681 56.856 56.400 -0.376 0.000 0.852 279 E CB 0.114 29.547 29.700 -0.446 0.000 0.783 279 E HN 0.527 nan 8.360 nan 0.000 0.505 280 H N -0.843 118.231 119.070 0.007 0.000 3.108 280 H HA 0.322 4.878 4.556 0.000 0.000 0.329 280 H C -0.923 174.409 175.328 0.006 0.000 0.978 280 H CA -0.650 55.401 56.048 0.005 0.000 1.413 280 H CB 0.823 30.589 29.762 0.007 0.000 1.670 280 H HN -0.100 nan 8.280 nan 0.000 0.512 281 I N 2.411 123.026 120.570 0.076 0.000 2.406 281 I HA 0.330 4.501 4.170 0.000 0.000 0.290 281 I C -0.104 176.034 176.117 0.036 0.000 0.999 281 I CA -0.725 60.606 61.300 0.051 0.000 1.124 281 I CB 1.615 39.625 38.000 0.016 0.000 1.289 281 I HN 0.468 nan 8.210 nan 0.000 0.441 282 K N 4.219 124.655 120.400 0.061 0.000 2.293 282 K HA 0.483 4.803 4.320 0.000 0.000 0.267 282 K C -0.426 176.151 176.600 -0.038 0.000 1.010 282 K CA -0.296 55.985 56.287 -0.010 0.000 0.875 282 K CB 1.637 34.213 32.500 0.125 0.000 1.106 282 K HN 0.532 nan 8.250 nan 0.000 0.450 283 S N 2.530 118.093 115.700 -0.227 0.000 2.508 283 S HA 0.483 4.953 4.470 0.000 0.000 0.284 283 S C -0.995 173.381 174.600 -0.374 0.000 1.192 283 S CA -0.634 57.480 58.200 -0.143 0.000 1.070 283 S CB 0.381 63.534 63.200 -0.078 0.000 1.004 283 S HN 0.325 nan 8.310 nan 0.000 0.493 284 Y N 0.709 121.013 120.300 0.008 0.000 2.545 284 Y HA 0.612 5.162 4.550 0.000 0.000 0.348 284 Y C -0.096 175.817 175.900 0.022 0.000 1.002 284 Y CA -1.117 56.990 58.100 0.011 0.000 1.039 284 Y CB 1.542 40.005 38.460 0.004 0.000 1.271 284 Y HN 0.478 nan 8.280 nan 0.000 0.467 285 Q N 1.953 121.864 119.800 0.185 0.000 2.325 285 Q HA 0.526 4.867 4.340 0.000 0.000 0.270 285 Q C -2.034 174.053 176.000 0.144 0.000 1.020 285 Q CA -0.813 55.073 55.803 0.138 0.000 0.785 285 Q CB 1.744 30.538 28.738 0.093 0.000 1.259 285 Q HN 0.680 nan 8.270 nan 0.000 0.452 286 L N 4.790 126.100 121.223 0.145 0.000 2.278 286 L HA 0.508 4.848 4.340 0.000 0.000 0.287 286 L C -1.226 175.761 176.870 0.194 0.000 1.072 286 L CA 0.462 55.394 54.840 0.152 0.000 0.819 286 L CB 0.128 42.238 42.059 0.084 0.000 1.176 286 L HN 0.708 nan 8.230 nan 0.000 0.435 287 K N 3.486 124.015 120.400 0.216 0.000 2.502 287 K HA 0.886 5.206 4.320 0.000 0.000 0.257 287 K C -0.557 176.091 176.600 0.079 0.000 0.938 287 K CA -0.854 55.496 56.287 0.104 0.000 0.819 287 K CB 1.676 34.001 32.500 -0.292 0.000 1.333 287 K HN 0.581 nan 8.250 nan 0.000 0.434 288 G N 0.981 109.847 108.800 0.110 0.000 2.820 288 G HA2 0.390 4.351 3.960 0.000 0.000 0.291 288 G HA3 0.390 4.351 3.960 0.000 0.000 0.291 288 G C -1.147 173.779 174.900 0.042 0.000 1.323 288 G CA -0.585 44.557 45.100 0.069 0.000 1.055 288 G HN 0.564 nan 8.290 nan 0.000 0.520 289 E N 0.221 120.438 120.200 0.029 0.000 2.366 289 E HA 0.209 4.560 4.350 0.000 0.000 0.266 289 E C -0.128 176.560 176.600 0.146 0.000 1.051 289 E CA -0.126 56.304 56.400 0.050 0.000 0.884 289 E CB 0.661 30.367 29.700 0.009 0.000 1.006 289 E HN 0.285 nan 8.360 nan 0.000 0.417 290 D N 0.865 121.350 120.400 0.141 0.000 2.339 290 D HA 0.434 5.074 4.640 0.000 0.000 0.245 290 D C -0.738 175.664 176.300 0.169 0.000 1.115 290 D CA 0.238 54.328 54.000 0.150 0.000 0.917 290 D CB 1.317 42.194 40.800 0.128 0.000 1.192 290 D HN 0.388 nan 8.370 nan 0.000 0.428 291 A N 1.136 124.049 122.820 0.154 0.000 2.604 291 A HA 0.535 4.856 4.320 0.000 0.000 0.295 291 A C -0.820 176.855 177.584 0.152 0.000 1.067 291 A CA -0.706 51.419 52.037 0.146 0.000 0.683 291 A CB 1.803 20.838 19.000 0.059 0.000 1.281 291 A HN 0.353 nan 8.150 nan 0.000 0.407 292 T N 1.997 116.638 114.554 0.144 0.000 2.807 292 T HA 0.605 4.955 4.350 0.000 0.000 0.279 292 T C -0.435 174.339 174.700 0.123 0.000 0.993 292 T CA -0.250 61.943 62.100 0.154 0.000 0.970 292 T CB 0.856 69.797 68.868 0.122 0.000 0.950 292 T HN 0.417 nan 8.240 nan 0.000 0.441 293 L N 1.271 122.563 121.223 0.115 0.000 2.492 293 L HA 0.495 4.836 4.340 0.000 0.000 0.263 293 L C 2.032 178.939 176.870 0.062 0.000 1.062 293 L CA -0.014 54.853 54.840 0.045 0.000 0.817 293 L CB 0.308 42.287 42.059 -0.132 0.000 1.441 293 L HN 0.647 nan 8.230 nan 0.000 0.493 294 S N -0.508 115.213 115.700 0.035 0.000 2.409 294 S HA -0.168 4.302 4.470 0.000 0.000 0.237 294 S C 0.280 174.908 174.600 0.046 0.000 1.060 294 S CA 1.652 59.871 58.200 0.031 0.000 1.052 294 S CB -0.858 62.349 63.200 0.011 0.000 0.871 294 S HN 0.810 nan 8.310 nan 0.000 0.465 295 D N -0.002 120.438 120.400 0.067 0.000 2.225 295 D HA 0.292 4.933 4.640 0.000 0.000 0.249 295 D C 1.025 177.387 176.300 0.103 0.000 1.052 295 D CA -0.185 53.865 54.000 0.083 0.000 0.909 295 D CB 1.179 42.042 40.800 0.106 0.000 1.186 295 D HN 0.123 nan 8.370 nan 0.000 0.431 296 G N 1.235 110.081 108.800 0.077 0.000 2.615 296 G HA2 0.018 3.978 3.960 0.000 0.000 0.213 296 G HA3 0.018 3.978 3.960 0.000 0.000 0.213 296 G C 0.854 175.806 174.900 0.087 0.000 1.135 296 G CA 0.186 45.328 45.100 0.071 0.000 0.772 296 G HN 0.693 nan 8.290 nan 0.000 0.542 297 G N 0.363 109.242 108.800 0.132 0.000 2.380 297 G HA2 0.418 4.378 3.960 0.000 0.000 0.262 297 G HA3 0.418 4.378 3.960 0.000 0.000 0.262 297 G C 0.337 175.354 174.900 0.195 0.000 1.243 297 G CA 0.336 45.508 45.100 0.120 0.000 0.865 297 G HN 0.483 nan 8.290 nan 0.000 0.513 298 S N 1.694 117.423 115.700 0.049 0.000 2.525 298 S HA 0.651 5.121 4.470 0.000 0.000 0.278 298 S C -0.695 173.885 174.600 -0.034 0.000 1.234 298 S CA -0.601 57.657 58.200 0.096 0.000 1.058 298 S CB 0.970 64.199 63.200 0.047 0.000 0.983 298 S HN 0.495 nan 8.310 nan 0.000 0.495 299 Y N 0.280 120.584 120.300 0.007 0.000 2.753 299 Y HA 0.581 5.131 4.550 0.000 0.000 0.324 299 Y C 0.202 176.111 175.900 0.015 0.000 1.147 299 Y CA -1.085 57.013 58.100 -0.003 0.000 1.173 299 Y CB 1.196 39.633 38.460 -0.039 0.000 1.361 299 Y HN 0.526 nan 8.280 nan 0.000 0.545 300 Q N 1.661 121.582 119.800 0.202 0.000 2.290 300 Q HA 0.482 4.822 4.340 0.000 0.000 0.269 300 Q C -1.391 174.689 176.000 0.135 0.000 1.016 300 Q CA -0.188 55.710 55.803 0.158 0.000 0.754 300 Q CB 2.499 31.331 28.738 0.156 0.000 1.247 300 Q HN 0.595 nan 8.270 nan 0.000 0.451 301 I N 3.987 124.627 120.570 0.117 0.000 2.382 301 I HA 0.318 4.488 4.170 0.000 0.000 0.286 301 I C 0.051 176.261 176.117 0.156 0.000 1.002 301 I CA -0.717 60.638 61.300 0.091 0.000 1.135 301 I CB 1.207 39.198 38.000 -0.015 0.000 1.288 301 I HN 0.341 nan 8.210 nan 0.000 0.448 302 L N 5.760 127.064 121.223 0.136 0.000 2.439 302 L HA 0.267 4.607 4.340 0.000 0.000 0.269 302 L C 0.800 177.767 176.870 0.162 0.000 1.179 302 L CA -0.214 54.712 54.840 0.144 0.000 0.828 302 L CB 0.616 42.759 42.059 0.139 0.000 1.106 302 L HN 0.611 nan 8.230 nan 0.000 0.467 303 T N -1.324 113.305 114.554 0.125 0.000 2.918 303 T HA 0.279 4.629 4.350 0.000 0.000 0.283 303 T C 0.808 175.586 174.700 0.130 0.000 1.001 303 T CA -0.986 61.188 62.100 0.123 0.000 1.041 303 T CB 1.864 70.732 68.868 0.000 0.000 1.028 303 T HN 0.485 nan 8.240 nan 0.000 0.511 304 K N 0.467 120.941 120.400 0.124 0.000 2.002 304 K HA -0.144 4.176 4.320 0.000 0.000 0.209 304 K C 2.243 178.889 176.600 0.077 0.000 1.048 304 K CA 1.392 57.734 56.287 0.093 0.000 0.930 304 K CB -0.236 32.318 32.500 0.089 0.000 0.714 304 K HN 0.503 nan 8.250 nan 0.000 0.438 305 K N 0.554 120.999 120.400 0.075 0.000 2.127 305 K HA -0.226 4.094 4.320 0.000 0.000 0.208 305 K C 2.000 178.657 176.600 0.096 0.000 1.047 305 K CA 1.647 57.973 56.287 0.066 0.000 0.927 305 K CB -0.244 32.285 32.500 0.050 0.000 0.716 305 K HN 0.339 nan 8.250 nan 0.000 0.450 306 H N -1.050 118.016 119.070 -0.007 0.000 2.294 306 H HA -0.074 4.483 4.556 0.001 0.000 0.306 306 H C 1.902 177.226 175.328 -0.007 0.000 1.065 306 H CA 1.381 57.422 56.048 -0.013 0.000 1.343 306 H CB -0.053 29.696 29.762 -0.023 0.000 1.396 306 H HN 0.175 nan 8.280 nan 0.000 0.506 307 L N 1.667 122.867 121.223 -0.038 0.000 2.081 307 L HA -0.180 4.160 4.340 0.000 0.000 0.212 307 L C 2.347 179.158 176.870 -0.099 0.000 1.080 307 L CA 1.173 55.948 54.840 -0.109 0.000 0.754 307 L CB -1.090 40.965 42.059 -0.006 0.000 0.893 307 L HN 0.346 nan 8.230 nan 0.000 0.433 308 L N -0.372 120.822 121.223 -0.048 0.000 1.961 308 L HA -0.166 4.174 4.340 0.000 0.000 0.210 308 L C 2.587 179.416 176.870 -0.069 0.000 1.072 308 L CA 2.240 57.056 54.840 -0.040 0.000 0.749 308 L CB -1.455 40.598 42.059 -0.010 0.000 0.889 308 L HN 0.394 nan 8.230 nan 0.000 0.432 309 A N -0.308 122.472 122.820 -0.067 0.000 1.915 309 A HA -0.259 4.061 4.320 0.000 0.000 0.220 309 A C 2.303 179.809 177.584 -0.131 0.000 1.198 309 A CA 2.789 54.781 52.037 -0.076 0.000 0.647 309 A CB -1.181 17.793 19.000 -0.043 0.000 0.825 309 A HN 0.417 nan 8.150 nan 0.000 0.456 310 V N -0.348 119.441 119.914 -0.208 0.000 2.343 310 V HA -0.318 3.802 4.120 0.000 0.000 0.247 310 V C 2.612 178.602 176.094 -0.173 0.000 1.051 310 V CA 2.223 64.380 62.300 -0.239 0.000 1.036 310 V CB -0.994 30.632 31.823 -0.328 0.000 0.654 310 V HN 0.652 nan 8.190 nan 0.000 0.451 311 Q N 0.417 120.140 119.800 -0.130 0.000 1.975 311 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 311 Q C 2.179 178.128 176.000 -0.085 0.000 0.990 311 Q CA 2.143 57.892 55.803 -0.090 0.000 0.845 311 Q CB -0.414 28.287 28.738 -0.061 0.000 0.913 311 Q HN 0.729 nan 8.270 nan 0.000 0.420 312 N N 0.282 118.937 118.700 -0.075 0.000 2.192 312 N HA -0.196 4.544 4.740 0.000 0.000 0.188 312 N C 1.884 177.346 175.510 -0.079 0.000 1.013 312 N CA 0.436 53.448 53.050 -0.063 0.000 0.863 312 N CB -0.120 38.338 38.487 -0.048 0.000 0.990 312 N HN 0.128 nan 8.380 nan 0.000 0.430 313 R N 1.675 122.106 120.500 -0.114 0.000 2.073 313 R HA -0.069 4.271 4.340 0.000 0.000 0.234 313 R C 2.001 178.211 176.300 -0.150 0.000 1.134 313 R CA 1.103 57.114 56.100 -0.149 0.000 0.952 313 R CB -0.368 29.791 30.300 -0.235 0.000 0.850 313 R HN 0.282 nan 8.270 nan 0.000 0.433 314 I N 0.806 121.286 120.570 -0.149 0.000 2.202 314 I HA -0.263 3.907 4.170 0.000 0.000 0.242 314 I C 2.376 178.448 176.117 -0.074 0.000 1.091 314 I CA 1.325 62.554 61.300 -0.118 0.000 1.368 314 I CB -0.271 37.667 38.000 -0.102 0.000 1.058 314 I HN 0.163 nan 8.210 nan 0.000 0.410 315 K N 0.936 121.300 120.400 -0.061 0.000 2.074 315 K HA -0.260 4.060 4.320 0.000 0.000 0.209 315 K C 2.168 178.749 176.600 -0.032 0.000 1.048 315 K CA 1.540 57.804 56.287 -0.038 0.000 0.926 315 K CB -0.205 32.275 32.500 -0.033 0.000 0.713 315 K HN 0.193 nan 8.250 nan 0.000 0.444 316 K N 0.970 121.346 120.400 -0.041 0.000 2.152 316 K HA -0.195 4.125 4.320 0.000 0.000 0.206 316 K C 1.649 178.234 176.600 -0.025 0.000 1.048 316 K CA 1.384 57.653 56.287 -0.031 0.000 0.933 316 K CB 0.168 32.646 32.500 -0.036 0.000 0.721 316 K HN 0.055 nan 8.250 nan 0.000 0.447 317 E N 0.525 120.702 120.200 -0.037 0.000 2.072 317 E HA -0.126 4.224 4.350 0.000 0.000 0.191 317 E C 1.539 178.132 176.600 -0.012 0.000 0.985 317 E CA 0.741 57.123 56.400 -0.030 0.000 0.801 317 E CB 0.013 29.682 29.700 -0.051 0.000 0.750 317 E HN 0.253 nan 8.360 nan 0.000 0.452 318 L N 1.179 122.398 121.223 -0.008 0.000 2.627 318 L HA 0.067 4.408 4.340 0.000 0.000 0.232 318 L C -0.318 176.569 176.870 0.028 0.000 1.150 318 L CA 0.225 55.076 54.840 0.019 0.000 0.917 318 L CB -1.239 40.833 42.059 0.021 0.000 1.104 318 L HN 0.001 nan 8.230 nan 0.000 0.445 319 D N 0.973 121.383 120.400 0.016 0.000 2.705 319 D HA -0.207 4.434 4.640 0.000 0.000 0.240 319 D C 0.422 176.731 176.300 0.014 0.000 1.137 319 D CA 0.874 54.885 54.000 0.017 0.000 0.677 319 D CB -0.481 40.337 40.800 0.030 0.000 1.049 319 D HN 0.363 nan 8.370 nan 0.000 0.427 320 K N 0.220 120.623 120.400 0.005 0.000 2.328 320 K HA 0.422 4.742 4.320 0.000 0.000 0.246 320 K C 0.479 177.077 176.600 -0.004 0.000 0.955 320 K CA -0.839 55.449 56.287 0.002 0.000 0.817 320 K CB 2.085 34.584 32.500 -0.002 0.000 1.208 320 K HN -0.141 nan 8.250 nan 0.000 0.432 321 K N 1.980 122.378 120.400 -0.003 0.000 2.355 321 K HA 0.140 4.460 4.320 0.000 0.000 0.270 321 K C -0.145 176.449 176.600 -0.009 0.000 1.003 321 K CA -0.100 56.184 56.287 -0.005 0.000 0.957 321 K CB 0.509 33.007 32.500 -0.003 0.000 0.939 321 K HN 0.286 nan 8.250 nan 0.000 0.482 322 R N 0.464 120.957 120.500 -0.011 0.000 2.532 322 R HA 0.271 4.611 4.340 0.000 0.000 0.272 322 R C -0.339 175.955 176.300 -0.011 0.000 1.032 322 R CA -0.360 55.731 56.100 -0.015 0.000 1.089 322 R CB 1.168 31.457 30.300 -0.018 0.000 1.098 322 R HN 0.450 nan 8.270 nan 0.000 0.526 323 S N 0.974 116.667 115.700 -0.012 0.000 2.525 323 S HA 0.243 4.713 4.470 0.000 0.000 0.290 323 S C 0.326 174.923 174.600 -0.005 0.000 1.152 323 S CA -0.769 57.427 58.200 -0.007 0.000 1.072 323 S CB 1.571 64.767 63.200 -0.007 0.000 1.027 323 S HN 0.379 nan 8.310 nan 0.000 0.500 324 K N 1.248 121.647 120.400 -0.001 0.000 2.211 324 K HA 0.073 4.394 4.320 0.000 0.000 0.201 324 K C 1.084 177.687 176.600 0.006 0.000 1.052 324 K CA 0.579 56.867 56.287 0.002 0.000 0.973 324 K CB 0.029 32.532 32.500 0.004 0.000 0.766 324 K HN 0.762 nan 8.250 nan 0.000 0.466 325 T N -0.983 113.575 114.554 0.006 0.000 2.855 325 T HA 0.519 4.870 4.350 0.000 0.000 0.281 325 T C -0.394 174.311 174.700 0.009 0.000 1.007 325 T CA -1.117 60.990 62.100 0.011 0.000 1.009 325 T CB 1.193 70.068 68.868 0.012 0.000 0.983 325 T HN -0.052 nan 8.240 nan 0.000 0.455 326 L N 1.876 123.107 121.223 0.015 0.000 2.418 326 L HA 0.705 5.045 4.340 0.000 0.000 0.265 326 L C -0.057 176.821 176.870 0.014 0.000 1.143 326 L CA 0.058 54.906 54.840 0.013 0.000 0.809 326 L CB 0.626 42.697 42.059 0.020 0.000 1.124 326 L HN 0.986 nan 8.230 nan 0.000 0.456 327 K N 2.621 123.026 120.400 0.009 0.000 2.535 327 K HA 0.627 4.947 4.320 0.000 0.000 0.251 327 K C -1.415 175.190 176.600 0.009 0.000 0.942 327 K CA -0.423 55.869 56.287 0.009 0.000 0.798 327 K CB 1.638 34.140 32.500 0.004 0.000 1.267 327 K HN 0.833 nan 8.250 nan 0.000 0.434 328 T N 0.186 114.749 114.554 0.014 0.000 2.733 328 T HA 0.197 4.547 4.350 0.000 0.000 0.312 328 T C -0.258 174.453 174.700 0.019 0.000 1.590 328 T CA -0.152 61.958 62.100 0.016 0.000 1.005 328 T CB 1.074 69.955 68.868 0.021 0.000 1.528 328 T HN 0.580 nan 8.240 nan 0.000 0.496 329 S N 0.460 116.172 115.700 0.021 0.000 2.540 329 S HA 0.598 5.068 4.470 0.000 0.000 0.218 329 S C 0.774 175.393 174.600 0.031 0.000 0.977 329 S CA 0.091 58.304 58.200 0.022 0.000 0.918 329 S CB 0.145 63.356 63.200 0.019 0.000 0.806 329 S HN 0.984 nan 8.310 nan 0.000 0.496 330 A N 1.498 124.340 122.820 0.036 0.000 2.302 330 A HA 0.684 5.004 4.320 0.000 0.000 0.285 330 A C -0.210 177.403 177.584 0.048 0.000 1.105 330 A CA -0.669 51.395 52.037 0.045 0.000 0.816 330 A CB -0.052 18.979 19.000 0.052 0.000 1.067 330 A HN 0.305 nan 8.150 nan 0.000 0.489 331 I N 1.995 122.592 120.570 0.046 0.000 2.436 331 I HA 0.110 4.280 4.170 0.000 0.000 0.289 331 I C 0.237 176.390 176.117 0.059 0.000 1.083 331 I CA 0.637 61.965 61.300 0.047 0.000 1.372 331 I CB -0.082 37.934 38.000 0.026 0.000 1.408 331 I HN 0.424 nan 8.210 nan 0.000 0.516 332 L N 5.954 127.227 121.223 0.084 0.000 2.418 332 L HA 0.132 4.472 4.340 0.000 0.000 0.265 332 L C 1.232 178.197 176.870 0.158 0.000 1.143 332 L CA -0.408 54.506 54.840 0.124 0.000 0.809 332 L CB 0.302 42.436 42.059 0.124 0.000 1.124 332 L HN 0.570 nan 8.230 nan 0.000 0.456 333 Y N 1.169 121.511 120.300 0.071 0.000 2.256 333 Y HA -0.269 4.281 4.550 0.000 0.000 0.288 333 Y C 1.980 178.001 175.900 0.201 0.000 1.155 333 Y CA 1.876 60.047 58.100 0.117 0.000 1.203 333 Y CB 0.235 38.780 38.460 0.140 0.000 0.980 333 Y HN 0.662 nan 8.280 nan 0.000 0.530 334 E N -0.098 120.270 120.200 0.280 0.000 2.076 334 E HA -0.133 4.218 4.350 0.000 0.000 0.190 334 E C 1.643 178.316 176.600 0.121 0.000 0.979 334 E CA 1.377 57.893 56.400 0.193 0.000 0.807 334 E CB -0.175 29.629 29.700 0.173 0.000 0.761 334 E HN 0.492 nan 8.360 nan 0.000 0.454 335 D N -0.566 119.906 120.400 0.121 0.000 2.347 335 D HA -0.119 4.521 4.640 0.000 0.000 0.215 335 D C 1.352 177.672 176.300 0.035 0.000 0.976 335 D CA 0.557 54.618 54.000 0.102 0.000 0.884 335 D CB -0.004 40.858 40.800 0.104 0.000 0.915 335 D HN 0.244 nan 8.370 nan 0.000 0.526 336 Y N -0.071 120.134 120.300 -0.159 0.000 2.347 336 Y HA -0.107 4.443 4.550 0.000 0.000 0.294 336 Y C 1.015 176.674 175.900 -0.402 0.000 1.117 336 Y CA 0.974 58.873 58.100 -0.335 0.000 1.184 336 Y CB 0.024 38.177 38.460 -0.512 0.000 1.047 336 Y HN -0.185 nan 8.280 nan 0.000 0.546 337 Y N 0.846 121.116 120.300 -0.050 0.000 2.532 337 Y HA 0.330 4.881 4.550 0.001 0.000 0.283 337 Y C 1.494 177.322 175.900 -0.120 0.000 1.181 337 Y CA -0.587 57.428 58.100 -0.141 0.000 1.256 337 Y CB -0.103 38.224 38.460 -0.221 0.000 1.112 337 Y HN 0.214 nan 8.280 nan 0.000 0.521 338 G N 1.273 110.083 108.800 0.016 0.000 2.424 338 G HA2 -0.297 3.663 3.960 0.000 0.000 0.294 338 G HA3 -0.297 3.663 3.960 0.000 0.000 0.294 338 G C 0.604 175.567 174.900 0.106 0.000 0.939 338 G CA 0.641 45.776 45.100 0.058 0.000 1.143 338 G HN 0.564 nan 8.290 nan 0.000 0.507 339 L N -0.845 120.431 121.223 0.087 0.000 2.607 339 L HA 0.229 4.569 4.340 0.000 0.000 0.228 339 L C 1.585 178.407 176.870 -0.081 0.000 1.123 339 L CA 0.596 55.472 54.840 0.060 0.000 0.890 339 L CB 0.301 42.412 42.059 0.086 0.000 1.103 339 L HN 0.345 nan 8.230 nan 0.000 0.468 340 E N -1.907 118.208 120.200 -0.142 0.000 2.465 340 E HA 0.053 4.404 4.350 0.000 0.000 0.195 340 E C -0.220 175.990 176.600 -0.650 0.000 1.028 340 E CA -0.399 55.728 56.400 -0.455 0.000 0.899 340 E CB -0.498 28.962 29.700 -0.399 0.000 1.032 340 E HN 0.328 nan 8.360 nan 0.000 0.468 341 H N 0.150 119.072 119.070 -0.247 0.000 2.756 341 H HA -0.159 4.397 4.556 0.000 0.000 0.315 341 H C -0.352 174.846 175.328 -0.216 0.000 1.210 341 H CA 0.190 56.134 56.048 -0.174 0.000 1.150 341 H CB -1.543 28.145 29.762 -0.125 0.000 1.463 341 H HN 0.348 nan 8.280 nan 0.000 0.427 342 H N -0.824 118.263 119.070 0.028 0.000 2.693 342 H HA 0.094 4.651 4.556 0.001 0.000 0.348 342 H C 1.493 176.523 175.328 -0.497 0.000 1.222 342 H CA -0.348 55.633 56.048 -0.113 0.000 1.270 342 H CB 0.744 30.489 29.762 -0.029 0.000 1.798 342 H HN 0.356 nan 8.280 nan 0.000 0.592 343 H N 1.140 120.075 119.070 -0.224 0.000 2.387 343 H HA -0.143 4.413 4.556 0.000 0.000 0.299 343 H C 0.052 175.139 175.328 -0.401 0.000 1.090 343 H CA 1.716 57.576 56.048 -0.313 0.000 1.332 343 H CB -0.533 29.166 29.762 -0.106 0.000 1.386 343 H HN 0.834 nan 8.280 nan 0.000 0.516 344 H N 0.000 118.963 119.070 -0.179 0.000 2.539 344 H HA 0.000 4.556 4.556 0.000 0.000 0.296 344 H CA 0.000 55.901 56.048 -0.245 0.000 1.023 344 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496