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 2j3f_1_B DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 176.945 177.300 -0.591 0.000 1.155 72 P CA 0.000 62.954 63.100 -0.243 0.000 0.800 72 P CB 0.000 31.625 31.700 -0.125 0.000 0.726 73 c N 0.654 118.946 118.600 -0.514 0.000 2.429 73 c HA -0.066 4.504 4.570 0.000 0.000 0.277 73 c C 2.108 175.937 174.090 -0.435 0.000 1.262 73 c CA 0.753 56.694 56.329 -0.647 0.000 1.733 73 c CB -0.990 41.363 42.510 -0.262 0.000 2.010 73 c HN 0.299 nan 8.230 nan 0.000 0.483 74 L N 0.591 121.662 121.223 -0.253 0.000 2.270 74 L HA 0.026 4.366 4.340 0.000 0.000 0.210 74 L C 2.595 179.382 176.870 -0.138 0.000 1.104 74 L CA 1.882 56.630 54.840 -0.153 0.000 0.804 74 L CB -1.978 40.021 42.059 -0.100 0.000 0.937 74 L HN 0.407 nan 8.230 nan 0.000 0.450 75 T N -0.685 113.771 114.554 -0.164 0.000 2.851 75 T HA 0.069 4.420 4.350 0.000 0.000 0.262 75 T C 1.181 175.830 174.700 -0.084 0.000 1.043 75 T CA 0.709 62.748 62.100 -0.102 0.000 1.140 75 T CB -0.272 68.548 68.868 -0.080 0.000 0.872 75 T HN 0.395 nan 8.240 nan 0.000 0.446 76 G N 2.812 111.521 108.800 -0.151 0.000 2.621 76 G HA2 0.462 4.422 3.960 0.000 0.000 0.271 76 G HA3 0.462 4.422 3.960 0.000 0.000 0.271 76 G C -2.564 172.381 174.900 0.075 0.000 1.236 76 G CA -1.076 44.029 45.100 0.010 0.000 0.958 76 G HN 0.149 nan 8.290 nan 0.000 0.512 77 P HA 0.368 nan 4.420 nan 0.000 0.278 77 P C -0.339 177.030 177.300 0.116 0.000 1.258 77 P CA -0.530 62.617 63.100 0.078 0.000 0.811 77 P CB 1.661 33.368 31.700 0.011 0.000 1.063 78 R N -0.736 119.788 120.500 0.039 0.000 2.469 78 R HA 0.245 4.585 4.340 0.000 0.000 0.250 78 R C 0.636 176.929 176.300 -0.011 0.000 0.909 78 R CA 0.378 56.500 56.100 0.037 0.000 1.050 78 R CB -0.448 29.867 30.300 0.025 0.000 1.256 78 R HN 0.653 nan 8.270 nan 0.000 0.550 79 T N -4.324 110.204 114.554 -0.043 0.000 2.792 79 T HA 0.215 4.566 4.350 0.000 0.000 0.303 79 T C 0.975 175.612 174.700 -0.105 0.000 1.310 79 T CA -0.680 61.380 62.100 -0.068 0.000 1.007 79 T CB 1.545 70.369 68.868 -0.074 0.000 1.335 79 T HN -0.037 nan 8.240 nan 0.000 0.504 80 c N 0.700 119.231 118.600 -0.116 0.000 2.411 80 c HA 0.008 4.578 4.570 0.000 0.000 0.279 80 c C 2.669 176.652 174.090 -0.179 0.000 1.288 80 c CA 1.220 57.454 56.329 -0.158 0.000 1.764 80 c CB -1.217 41.223 42.510 -0.116 0.000 1.974 80 c HN 1.051 nan 8.230 nan 0.000 0.498 81 K N 1.603 121.903 120.400 -0.168 0.000 2.097 81 K HA -0.113 4.207 4.320 0.000 0.000 0.206 81 K C 1.376 177.889 176.600 -0.146 0.000 1.049 81 K CA 1.794 57.975 56.287 -0.177 0.000 0.933 81 K CB -0.546 31.840 32.500 -0.190 0.000 0.717 81 K HN 0.380 nan 8.250 nan 0.000 0.442 82 D N 0.270 120.596 120.400 -0.124 0.000 2.097 82 D HA -0.132 4.508 4.640 0.000 0.000 0.195 82 D C 1.913 178.143 176.300 -0.116 0.000 0.989 82 D CA 1.246 55.186 54.000 -0.099 0.000 0.827 82 D CB -0.219 40.539 40.800 -0.070 0.000 0.966 82 D HN 0.176 nan 8.370 nan 0.000 0.456 83 L N 0.187 121.312 121.223 -0.164 0.000 2.079 83 L HA -0.176 4.164 4.340 0.000 0.000 0.210 83 L C 2.355 179.111 176.870 -0.190 0.000 1.081 83 L CA 0.488 55.199 54.840 -0.215 0.000 0.752 83 L CB -0.340 41.443 42.059 -0.461 0.000 0.896 83 L HN 0.088 nan 8.230 nan 0.000 0.433 84 L N -0.158 120.928 121.223 -0.227 0.000 2.046 84 L HA -0.226 4.115 4.340 0.000 0.000 0.208 84 L C 1.903 178.597 176.870 -0.293 0.000 1.077 84 L CA 1.904 56.578 54.840 -0.277 0.000 0.747 84 L CB -0.647 41.294 42.059 -0.197 0.000 0.896 84 L HN 0.188 nan 8.230 nan 0.000 0.432 85 D N -0.185 120.108 120.400 -0.178 0.000 2.144 85 D HA -0.127 4.514 4.640 0.000 0.000 0.200 85 D C 1.860 178.087 176.300 -0.123 0.000 0.978 85 D CA 1.175 55.100 54.000 -0.126 0.000 0.833 85 D CB -0.130 40.619 40.800 -0.085 0.000 0.961 85 D HN 0.426 nan 8.370 nan 0.000 0.470 86 R N -0.278 120.160 120.500 -0.104 0.000 2.325 86 R HA 0.292 4.633 4.340 0.000 0.000 0.214 86 R C 1.076 177.275 176.300 -0.168 0.000 0.961 86 R CA 0.512 56.571 56.100 -0.069 0.000 1.086 86 R CB 0.129 30.446 30.300 0.028 0.000 1.037 86 R HN 0.118 nan 8.270 nan 0.000 0.493 87 G N 0.953 109.542 108.800 -0.352 0.000 2.141 87 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 87 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 87 G C -0.511 174.006 174.900 -0.638 0.000 0.982 87 G CA -0.284 44.496 45.100 -0.533 0.000 0.662 87 G HN 0.516 nan 8.290 nan 0.000 0.527 88 H N -0.306 118.471 119.070 -0.488 0.000 3.067 88 H HA 0.499 5.056 4.556 0.000 0.000 0.265 88 H C 0.743 175.850 175.328 -0.368 0.000 1.234 88 H CA -0.216 55.657 56.048 -0.291 0.000 1.452 88 H CB 0.050 29.661 29.762 -0.253 0.000 1.527 88 H HN 0.226 nan 8.280 nan 0.000 0.486 89 F N 1.385 121.386 119.950 0.084 0.000 2.749 89 F HA 0.126 4.653 4.527 0.000 0.000 0.300 89 F C 0.036 175.877 175.800 0.068 0.000 1.103 89 F CA -0.191 57.841 58.000 0.052 0.000 1.342 89 F CB 0.431 39.444 39.000 0.021 0.000 1.098 89 F HN 0.335 nan 8.300 nan 0.000 0.586 90 L N 0.248 121.617 121.223 0.242 0.000 2.289 90 L HA 0.329 4.670 4.340 0.000 0.000 0.285 90 L C 0.546 177.528 176.870 0.186 0.000 1.049 90 L CA -0.559 54.396 54.840 0.191 0.000 0.804 90 L CB 1.055 43.218 42.059 0.172 0.000 1.195 90 L HN -0.161 nan 8.230 nan 0.000 0.428 91 S N 1.749 117.527 115.700 0.129 0.000 2.568 91 S HA 0.664 5.135 4.470 0.000 0.000 0.282 91 S C 0.427 175.083 174.600 0.093 0.000 1.338 91 S CA 0.268 58.525 58.200 0.095 0.000 1.045 91 S CB 0.678 63.906 63.200 0.048 0.000 0.873 91 S HN 1.005 nan 8.310 nan 0.000 0.516 92 G N 0.795 109.621 108.800 0.044 0.000 2.324 92 G HA2 0.274 4.234 3.960 0.000 0.000 0.293 92 G HA3 0.274 4.234 3.960 0.000 0.000 0.293 92 G C -2.231 172.584 174.900 -0.142 0.000 1.297 92 G CA -1.170 43.912 45.100 -0.030 0.000 0.853 92 G HN 0.577 nan 8.290 nan 0.000 0.535 93 W N 1.357 122.571 121.300 -0.143 0.000 2.387 93 W HA 0.647 5.307 4.660 0.001 0.000 0.310 93 W C 0.320 176.666 176.519 -0.288 0.000 1.181 93 W CA 0.113 57.367 57.345 -0.152 0.000 1.333 93 W CB 0.594 29.960 29.460 -0.156 0.000 1.286 93 W HN 0.528 nan 8.180 nan 0.000 0.455 94 H N 0.067 119.154 119.070 0.029 0.000 2.710 94 H HA 0.501 5.057 4.556 0.001 0.000 0.361 94 H C 0.028 175.325 175.328 -0.050 0.000 1.175 94 H CA -1.044 54.976 56.048 -0.047 0.000 1.206 94 H CB 1.700 31.361 29.762 -0.168 0.000 1.750 94 H HN 0.115 nan 8.280 nan 0.000 0.553 95 T N 1.611 116.184 114.554 0.031 0.000 2.767 95 T HA 0.582 4.932 4.350 0.000 0.000 0.284 95 T C -0.070 174.520 174.700 -0.183 0.000 0.973 95 T CA -0.721 61.320 62.100 -0.098 0.000 0.996 95 T CB -0.240 68.541 68.868 -0.146 0.000 0.927 95 T HN 0.562 nan 8.240 nan 0.000 0.456 96 I N 1.557 121.983 120.570 -0.240 0.000 3.237 96 I HA 0.729 4.899 4.170 0.000 0.000 0.308 96 I C -1.587 174.280 176.117 -0.416 0.000 1.093 96 I CA -1.762 59.410 61.300 -0.213 0.000 1.001 96 I CB 1.797 39.741 38.000 -0.093 0.000 1.245 96 I HN 0.522 nan 8.210 nan 0.000 0.485 97 Y N 2.007 122.293 120.300 -0.023 0.000 2.326 97 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 97 Y C -0.069 175.817 175.900 -0.023 0.000 0.962 97 Y CA -0.644 57.444 58.100 -0.019 0.000 1.167 97 Y CB 1.544 39.994 38.460 -0.017 0.000 1.148 97 Y HN 0.373 nan 8.280 nan 0.000 0.463 98 L N 4.996 126.265 121.223 0.076 0.000 2.473 98 L HA 0.095 4.435 4.340 0.000 0.000 0.265 98 L C -1.320 175.581 176.870 0.051 0.000 1.243 98 L CA -1.386 53.477 54.840 0.037 0.000 0.822 98 L CB 0.193 42.259 42.059 0.011 0.000 1.101 98 L HN 0.420 nan 8.230 nan 0.000 0.507 99 P HA -0.154 nan 4.420 nan 0.000 0.220 99 P C 0.463 177.773 177.300 0.017 0.000 1.148 99 P CA 1.196 64.301 63.100 0.009 0.000 0.803 99 P CB -0.017 31.674 31.700 -0.015 0.000 0.782 100 D N -1.895 118.519 120.400 0.023 0.000 2.352 100 D HA 0.002 4.643 4.640 0.000 0.000 0.236 100 D C -0.045 176.283 176.300 0.046 0.000 1.148 100 D CA -0.376 53.642 54.000 0.029 0.000 0.844 100 D CB -0.956 39.862 40.800 0.029 0.000 0.933 100 D HN 0.058 nan 8.370 nan 0.000 0.507 101 c N 0.387 119.027 118.600 0.067 0.000 4.326 101 c HA -0.188 4.383 4.570 0.000 0.000 0.284 101 c C 0.817 175.002 174.090 0.158 0.000 1.419 101 c CA -0.018 56.378 56.329 0.110 0.000 1.920 101 c CB -2.768 39.773 42.510 0.052 0.000 1.306 101 c HN 0.535 nan 8.230 nan 0.000 0.786 102 R N 1.824 122.387 120.500 0.105 0.000 2.296 102 R HA 0.285 4.626 4.340 0.000 0.000 0.323 102 R C -2.013 174.307 176.300 0.032 0.000 1.067 102 R CA -0.982 55.160 56.100 0.070 0.000 0.946 102 R CB 0.715 31.035 30.300 0.033 0.000 0.991 102 R HN 0.309 nan 8.270 nan 0.000 0.448 103 P HA 0.016 nan 4.420 nan 0.000 0.271 103 P C -1.047 176.155 177.300 -0.164 0.000 1.220 103 P CA 0.130 63.087 63.100 -0.239 0.000 0.768 103 P CB 0.901 32.481 31.700 -0.200 0.000 0.848 104 L N 2.969 124.076 121.223 -0.194 0.000 2.436 104 L HA 0.327 4.667 4.340 0.000 0.000 0.268 104 L C -0.421 176.389 176.870 -0.100 0.000 0.974 104 L CA -0.472 54.301 54.840 -0.111 0.000 0.826 104 L CB 2.584 44.599 42.059 -0.074 0.000 1.291 104 L HN 0.246 nan 8.230 nan 0.000 0.406 105 T N 4.066 118.592 114.554 -0.048 0.000 2.728 105 T HA 0.435 4.785 4.350 0.000 0.000 0.296 105 T C -0.050 174.765 174.700 0.191 0.000 0.940 105 T CA -0.233 61.887 62.100 0.033 0.000 1.013 105 T CB 0.831 69.693 68.868 -0.009 0.000 0.912 105 T HN 0.444 nan 8.240 nan 0.000 0.484 106 V N 2.602 122.611 119.914 0.159 0.000 3.113 106 V HA 0.793 4.913 4.120 0.000 0.000 0.316 106 V C -0.668 175.223 176.094 -0.338 0.000 1.125 106 V CA -1.432 60.874 62.300 0.011 0.000 1.026 106 V CB 1.795 33.586 31.823 -0.055 0.000 1.080 106 V HN 0.588 nan 8.190 nan 0.000 0.444 107 L N 2.592 123.285 121.223 -0.884 0.000 2.255 107 L HA 0.613 4.953 4.340 0.000 0.000 0.289 107 L C -0.242 176.383 176.870 -0.408 0.000 1.046 107 L CA 0.107 54.281 54.840 -1.110 0.000 0.816 107 L CB 0.035 41.286 42.059 -1.347 0.000 1.197 107 L HN 0.915 nan 8.230 nan 0.000 0.427 108 c N 3.915 122.379 118.600 -0.228 0.000 2.325 108 c HA 0.325 4.896 4.570 0.000 0.000 0.347 108 c C 0.149 174.212 174.090 -0.044 0.000 1.263 108 c CA -0.711 55.565 56.329 -0.087 0.000 1.806 108 c CB 0.145 42.606 42.510 -0.083 0.000 2.405 108 c HN 0.726 nan 8.230 nan 0.000 0.537 109 D N 3.968 124.378 120.400 0.016 0.000 2.411 109 D HA 0.230 4.870 4.640 0.000 0.000 0.225 109 D C 0.572 176.943 176.300 0.120 0.000 1.156 109 D CA -0.256 53.778 54.000 0.057 0.000 0.874 109 D CB 0.646 41.474 40.800 0.047 0.000 1.034 109 D HN 0.354 nan 8.370 nan 0.000 0.502 110 M N 2.320 121.970 119.600 0.083 0.000 2.428 110 M HA 0.093 4.573 4.480 0.000 0.000 0.239 110 M C 0.718 177.088 176.300 0.117 0.000 1.121 110 M CA 0.098 55.452 55.300 0.089 0.000 1.019 110 M CB 0.036 32.680 32.600 0.073 0.000 1.485 110 M HN 0.295 nan 8.290 nan 0.000 0.484 111 D N 0.324 120.785 120.400 0.102 0.000 2.431 111 D HA 0.050 4.690 4.640 0.000 0.000 0.227 111 D C -0.096 176.240 176.300 0.060 0.000 1.030 111 D CA 0.808 54.852 54.000 0.074 0.000 0.897 111 D CB 0.773 41.600 40.800 0.046 0.000 1.058 111 D HN 0.070 nan 8.370 nan 0.000 0.500 112 T N 0.967 115.561 114.554 0.068 0.000 2.856 112 T HA 0.161 4.512 4.350 0.000 0.000 0.292 112 T C -0.357 174.415 174.700 0.119 0.000 0.980 112 T CA -0.354 61.752 62.100 0.009 0.000 1.091 112 T CB 1.215 70.009 68.868 -0.122 0.000 0.936 112 T HN 0.053 nan 8.240 nan 0.000 0.503 113 D N 1.685 122.111 120.400 0.042 0.000 2.810 113 D HA -0.210 4.430 4.640 0.000 0.000 0.224 113 D C 1.296 177.741 176.300 0.241 0.000 1.222 113 D CA 1.911 55.976 54.000 0.109 0.000 0.698 113 D CB -1.289 39.569 40.800 0.095 0.000 0.961 113 D HN 1.122 nan 8.370 nan 0.000 0.403 114 G N -0.630 108.251 108.800 0.135 0.000 2.284 114 G HA2 0.031 3.991 3.960 0.000 0.000 0.247 114 G HA3 0.031 3.991 3.960 0.000 0.000 0.247 114 G C 1.432 176.382 174.900 0.083 0.000 1.012 114 G CA 0.741 45.895 45.100 0.090 0.000 0.618 114 G HN 1.937 nan 8.290 nan 0.000 0.521 115 G N -1.142 107.767 108.800 0.181 0.000 2.828 115 G HA2 0.463 4.423 3.960 0.000 0.000 0.463 115 G HA3 0.463 4.423 3.960 0.000 0.000 0.463 115 G C 1.418 176.265 174.900 -0.089 0.000 1.394 115 G CA 1.253 46.440 45.100 0.145 0.000 0.862 115 G HN 2.586 nan 8.290 nan 0.000 0.540 116 G N -2.361 106.386 108.800 -0.088 0.000 2.132 116 G HA2 -0.128 3.832 3.960 0.000 0.000 0.234 116 G HA3 -0.128 3.832 3.960 0.000 0.000 0.234 116 G C 0.330 175.063 174.900 -0.278 0.000 0.989 116 G CA 0.899 45.862 45.100 -0.227 0.000 0.676 116 G HN 1.550 nan 8.290 nan 0.000 0.522 117 W N 0.773 122.034 121.300 -0.066 0.000 2.315 117 W HA 0.604 5.264 4.660 0.000 0.000 0.316 117 W C 0.579 177.052 176.519 -0.076 0.000 1.211 117 W CA -0.288 57.021 57.345 -0.061 0.000 1.201 117 W CB 1.100 30.522 29.460 -0.062 0.000 1.184 117 W HN 0.045 nan 8.180 nan 0.000 0.544 118 T N 2.805 117.471 114.554 0.186 0.000 2.749 118 T HA 0.376 4.726 4.350 0.000 0.000 0.287 118 T C -0.406 174.366 174.700 0.119 0.000 0.970 118 T CA -0.643 61.511 62.100 0.090 0.000 0.980 118 T CB 0.736 69.639 68.868 0.058 0.000 0.924 118 T HN 0.090 nan 8.240 nan 0.000 0.456 119 V N 5.534 125.467 119.914 0.032 0.000 2.383 119 V HA 0.283 4.404 4.120 0.000 0.000 0.275 119 V C 0.480 176.635 176.094 0.102 0.000 1.036 119 V CA -0.489 61.802 62.300 -0.016 0.000 0.889 119 V CB 0.195 31.983 31.823 -0.058 0.000 0.985 119 V HN 0.983 nan 8.190 nan 0.000 0.459 120 F N 1.505 121.433 119.950 -0.037 0.000 2.704 120 F HA 0.496 5.023 4.527 0.000 0.000 0.304 120 F C 0.507 176.182 175.800 -0.208 0.000 1.094 120 F CA -0.107 57.837 58.000 -0.092 0.000 1.275 120 F CB 0.396 39.235 39.000 -0.267 0.000 1.073 120 F HN 0.436 nan 8.300 nan 0.000 0.586 121 Q N 1.856 121.311 119.800 -0.576 0.000 2.284 121 Q HA 0.450 4.790 4.340 0.000 0.000 0.269 121 Q C -1.744 173.933 176.000 -0.538 0.000 1.026 121 Q CA -0.520 55.044 55.803 -0.397 0.000 0.831 121 Q CB 2.760 31.463 28.738 -0.058 0.000 1.322 121 Q HN 0.551 nan 8.270 nan 0.000 0.419 122 R N 2.661 122.803 120.500 -0.596 0.000 2.510 122 R HA 0.491 4.831 4.340 0.000 0.000 0.287 122 R C -1.357 174.795 176.300 -0.246 0.000 1.084 122 R CA -0.538 55.272 56.100 -0.483 0.000 0.934 122 R CB 1.104 31.001 30.300 -0.671 0.000 1.201 122 R HN 0.440 nan 8.270 nan 0.000 0.431 123 R N 3.513 123.899 120.500 -0.190 0.000 2.437 123 R HA 0.369 4.709 4.340 0.000 0.000 0.310 123 R C -0.394 175.898 176.300 -0.013 0.000 0.955 123 R CA -0.595 55.440 56.100 -0.109 0.000 0.851 123 R CB 1.853 32.092 30.300 -0.100 0.000 1.161 123 R HN 0.497 nan 8.270 nan 0.000 0.446 124 V N 1.338 121.251 119.914 -0.001 0.000 3.305 124 V HA 0.016 4.136 4.120 0.000 0.000 0.247 124 V C 0.031 176.102 176.094 -0.039 0.000 1.426 124 V CA 1.288 63.588 62.300 0.001 0.000 1.162 124 V CB 0.630 32.449 31.823 -0.006 0.000 0.961 124 V HN 0.838 nan 8.190 nan 0.000 0.449 125 D N -1.854 118.344 120.400 -0.337 0.000 2.412 125 D HA 0.201 4.841 4.640 0.000 0.000 0.326 125 D C 1.370 177.010 176.300 -1.099 0.000 1.209 125 D CA 0.886 54.580 54.000 -0.510 0.000 0.876 125 D CB 0.213 40.913 40.800 -0.167 0.000 1.344 125 D HN 0.622 nan 8.370 nan 0.000 0.503 126 G N 0.911 108.960 108.800 -1.252 0.000 2.155 126 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 126 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 126 G C 1.225 176.003 174.900 -0.204 0.000 0.983 126 G CA 1.225 45.872 45.100 -0.756 0.000 0.676 126 G HN 0.898 nan 8.290 nan 0.000 0.528 127 S N -1.795 113.819 115.700 -0.142 0.000 2.419 127 S HA 0.247 4.717 4.470 0.000 0.000 0.233 127 S C 1.009 175.654 174.600 0.076 0.000 1.016 127 S CA 1.243 59.436 58.200 -0.011 0.000 0.974 127 S CB 0.266 63.467 63.200 0.002 0.000 0.786 127 S HN 1.004 nan 8.310 nan 0.000 0.492 128 V N 2.193 122.206 119.914 0.165 0.000 2.581 128 V HA 0.437 4.557 4.120 0.000 0.000 0.303 128 V C -0.514 175.788 176.094 0.347 0.000 1.041 128 V CA -1.021 61.425 62.300 0.244 0.000 0.907 128 V CB 1.669 33.674 31.823 0.303 0.000 0.994 128 V HN 0.225 nan 8.190 nan 0.000 0.442 129 D N 1.919 122.451 120.400 0.219 0.000 2.317 129 D HA 0.266 4.906 4.640 0.000 0.000 0.252 129 D C 0.007 176.415 176.300 0.180 0.000 1.174 129 D CA 0.020 54.152 54.000 0.220 0.000 0.866 129 D CB 0.848 41.710 40.800 0.102 0.000 1.127 129 D HN 0.361 nan 8.370 nan 0.000 0.467 130 F N 2.529 122.605 119.950 0.210 0.000 2.695 130 F HA 0.123 4.650 4.527 0.001 0.000 0.303 130 F C 0.454 176.422 175.800 0.280 0.000 1.091 130 F CA -0.409 57.763 58.000 0.287 0.000 1.300 130 F CB -0.061 39.167 39.000 0.380 0.000 1.071 130 F HN 0.410 nan 8.300 nan 0.000 0.578 131 Y N 3.285 123.696 120.300 0.185 0.000 2.667 131 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 131 Y C 0.123 176.054 175.900 0.051 0.000 1.303 131 Y CA -0.936 57.240 58.100 0.127 0.000 1.769 131 Y CB -0.773 37.741 38.460 0.089 0.000 1.804 131 Y HN -0.180 nan 8.280 nan 0.000 0.451 132 R N 1.430 121.899 120.500 -0.052 0.000 2.832 132 R HA 0.272 4.612 4.340 0.000 0.000 0.271 132 R C -0.123 176.159 176.300 -0.030 0.000 0.996 132 R CA -0.873 55.126 56.100 -0.168 0.000 0.977 132 R CB 0.651 30.666 30.300 -0.476 0.000 1.168 132 R HN 0.541 nan 8.270 nan 0.000 0.482 133 D N -0.288 120.086 120.400 -0.044 0.000 2.380 133 D HA -0.088 4.552 4.640 0.000 0.000 0.254 133 D C 0.960 177.402 176.300 0.237 0.000 1.288 133 D CA -0.427 53.616 54.000 0.071 0.000 1.008 133 D CB 0.539 41.368 40.800 0.049 0.000 1.099 133 D HN 0.508 nan 8.370 nan 0.000 0.537 134 W N 0.094 121.450 121.300 0.093 0.000 2.354 134 W HA -0.204 4.456 4.660 0.000 0.000 0.315 134 W C 2.005 178.631 176.519 0.179 0.000 1.206 134 W CA 2.007 59.451 57.345 0.164 0.000 1.290 134 W CB -0.466 29.074 29.460 0.133 0.000 1.152 134 W HN 0.515 nan 8.180 nan 0.000 0.489 135 A N 0.267 123.259 122.820 0.286 0.000 1.978 135 A HA -0.215 4.105 4.320 0.000 0.000 0.220 135 A C 1.877 179.506 177.584 0.074 0.000 1.170 135 A CA 2.529 54.667 52.037 0.168 0.000 0.636 135 A CB -1.151 17.941 19.000 0.154 0.000 0.810 135 A HN 0.336 nan 8.150 nan 0.000 0.448 136 T N -1.939 112.647 114.554 0.053 0.000 2.851 136 T HA -0.051 4.299 4.350 0.000 0.000 0.262 136 T C 1.688 176.403 174.700 0.025 0.000 1.043 136 T CA 1.348 63.438 62.100 -0.015 0.000 1.140 136 T CB -0.369 68.391 68.868 -0.181 0.000 0.872 136 T HN 0.526 nan 8.240 nan 0.000 0.446 137 Y N 1.584 121.865 120.300 -0.032 0.000 2.352 137 Y HA 0.025 4.575 4.550 0.001 0.000 0.292 137 Y C 2.479 178.306 175.900 -0.123 0.000 1.136 137 Y CA 0.859 58.928 58.100 -0.051 0.000 1.227 137 Y CB -0.079 38.229 38.460 -0.253 0.000 0.991 137 Y HN 0.076 nan 8.280 nan 0.000 0.545 138 K N 0.683 121.016 120.400 -0.111 0.000 2.032 138 K HA -0.267 4.053 4.320 0.000 0.000 0.209 138 K C 1.910 178.496 176.600 -0.024 0.000 1.048 138 K CA 2.084 58.284 56.287 -0.145 0.000 0.927 138 K CB -0.123 32.349 32.500 -0.046 0.000 0.712 138 K HN 0.521 nan 8.250 nan 0.000 0.441 139 Q N -0.677 119.146 119.800 0.039 0.000 2.384 139 Q HA 0.170 4.510 4.340 0.000 0.000 0.207 139 Q C 0.266 176.304 176.000 0.064 0.000 0.904 139 Q CA 0.372 56.204 55.803 0.049 0.000 0.933 139 Q CB 0.735 29.504 28.738 0.052 0.000 1.077 139 Q HN 0.298 nan 8.270 nan 0.000 0.522 140 G N 1.201 110.082 108.800 0.135 0.000 2.690 140 G HA2 -0.017 3.944 3.960 0.000 0.000 0.686 140 G HA3 -0.017 3.944 3.960 0.000 0.000 0.686 140 G C -0.651 174.338 174.900 0.148 0.000 1.277 140 G CA -0.411 44.759 45.100 0.116 0.000 0.799 140 G HN 0.649 nan 8.290 nan 0.000 0.613 141 F N -1.452 118.490 119.950 -0.014 0.000 2.770 141 F HA 0.879 5.406 4.527 0.000 0.000 0.313 141 F C 0.591 176.370 175.800 -0.034 0.000 1.154 141 F CA 0.124 58.073 58.000 -0.084 0.000 0.923 141 F CB 1.039 39.919 39.000 -0.200 0.000 1.301 141 F HN 2.538 nan 8.300 nan 0.000 0.449 142 G N 0.624 109.494 108.800 0.117 0.000 2.396 142 G HA2 0.400 4.360 3.960 0.000 0.000 0.254 142 G HA3 0.400 4.360 3.960 0.000 0.000 0.254 142 G C -1.493 173.439 174.900 0.053 0.000 1.248 142 G CA -0.437 44.720 45.100 0.095 0.000 1.033 142 G HN 1.585 nan 8.290 nan 0.000 0.502 143 S N -1.049 114.712 115.700 0.102 0.000 2.594 143 S HA 0.589 5.059 4.470 0.000 0.000 0.296 143 S C 1.266 175.854 174.600 -0.020 0.000 1.124 143 S CA -0.093 58.105 58.200 -0.004 0.000 1.011 143 S CB 1.484 64.702 63.200 0.030 0.000 1.016 143 S HN 0.727 nan 8.310 nan 0.000 0.485 144 R N 2.347 122.621 120.500 -0.377 0.000 2.200 144 R HA -0.058 4.282 4.340 0.000 0.000 0.234 144 R C 0.938 177.196 176.300 -0.069 0.000 1.127 144 R CA 0.935 56.632 56.100 -0.672 0.000 0.989 144 R CB -0.282 29.078 30.300 -1.567 0.000 0.869 144 R HN 0.473 nan 8.270 nan 0.000 0.459 145 L N -0.983 120.219 121.223 -0.035 0.000 2.552 145 L HA 0.065 4.405 4.340 0.000 0.000 0.227 145 L C 1.320 178.281 176.870 0.151 0.000 1.146 145 L CA 1.182 56.060 54.840 0.062 0.000 0.858 145 L CB -0.068 41.996 42.059 0.009 0.000 0.969 145 L HN 0.277 nan 8.230 nan 0.000 0.451 146 G N -2.061 106.875 108.800 0.227 0.000 3.454 146 G HA2 0.157 4.117 3.960 0.000 0.000 0.162 146 G HA3 0.157 4.117 3.960 0.000 0.000 0.162 146 G C -0.691 174.391 174.900 0.304 0.000 1.223 146 G CA -0.502 44.731 45.100 0.221 0.000 1.394 146 G HN 0.117 nan 8.290 nan 0.000 0.709 147 E N 0.161 120.512 120.200 0.251 0.000 2.319 147 E HA 0.572 4.922 4.350 0.000 0.000 0.268 147 E C -0.990 175.845 176.600 0.391 0.000 1.050 147 E CA -0.210 56.352 56.400 0.270 0.000 0.878 147 E CB 1.500 31.408 29.700 0.346 0.000 1.066 147 E HN 0.505 nan 8.360 nan 0.000 0.406 148 F N -1.200 118.938 119.950 0.313 0.000 2.799 148 F HA 0.449 4.977 4.527 0.000 0.000 0.316 148 F C -2.101 173.735 175.800 0.060 0.000 1.155 148 F CA -1.254 56.766 58.000 0.033 0.000 0.916 148 F CB 1.164 40.196 39.000 0.053 0.000 1.294 148 F HN 0.517 nan 8.300 nan 0.000 0.447 149 W N 5.813 126.888 121.300 -0.375 0.000 2.619 149 W HA 0.385 5.045 4.660 0.000 0.000 0.327 149 W C -0.402 176.092 176.519 -0.043 0.000 1.027 149 W CA -0.907 56.301 57.345 -0.229 0.000 1.233 149 W CB 2.125 31.189 29.460 -0.660 0.000 1.370 149 W HN 0.877 nan 8.180 nan 0.000 0.453 150 L N 4.679 125.838 121.223 -0.108 0.000 2.191 150 L HA 0.028 4.368 4.340 0.000 0.000 0.212 150 L C 0.928 177.708 176.870 -0.151 0.000 1.103 150 L CA 2.153 56.951 54.840 -0.071 0.000 0.769 150 L CB -0.424 41.618 42.059 -0.028 0.000 0.908 150 L HN 0.745 nan 8.230 nan 0.000 0.438 151 G N -0.892 107.746 108.800 -0.270 0.000 3.069 151 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 151 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 151 G C -0.031 174.775 174.900 -0.156 0.000 1.161 151 G CA -0.223 44.863 45.100 -0.024 0.000 0.804 151 G HN 0.084 nan 8.290 nan 0.000 0.608 152 N N 0.634 119.227 118.700 -0.178 0.000 2.166 152 N HA -0.077 4.663 4.740 0.000 0.000 0.186 152 N C 1.703 176.982 175.510 -0.384 0.000 1.019 152 N CA 1.531 54.229 53.050 -0.586 0.000 0.856 152 N CB -0.066 37.453 38.487 -1.613 0.000 0.993 152 N HN 0.646 nan 8.380 nan 0.000 0.426 153 D N 0.882 121.194 120.400 -0.145 0.000 2.084 153 D HA -0.084 4.556 4.640 0.000 0.000 0.194 153 D C 1.552 177.888 176.300 0.060 0.000 0.990 153 D CA 0.817 54.872 54.000 0.092 0.000 0.826 153 D CB -0.448 40.422 40.800 0.116 0.000 0.971 153 D HN 0.204 nan 8.370 nan 0.000 0.453 154 N N 0.743 119.431 118.700 -0.019 0.000 2.061 154 N HA -0.129 4.611 4.740 0.000 0.000 0.193 154 N C 2.150 177.616 175.510 -0.073 0.000 1.030 154 N CA 0.581 53.606 53.050 -0.042 0.000 0.856 154 N CB -0.416 38.034 38.487 -0.061 0.000 1.023 154 N HN 0.296 nan 8.380 nan 0.000 0.424 155 I N 0.601 121.086 120.570 -0.143 0.000 2.208 155 I HA -0.290 3.880 4.170 0.000 0.000 0.245 155 I C 2.486 178.556 176.117 -0.077 0.000 1.097 155 I CA 1.152 62.330 61.300 -0.204 0.000 1.363 155 I CB -0.438 37.329 38.000 -0.388 0.000 1.051 155 I HN 0.338 nan 8.210 nan 0.000 0.413 156 H N 1.496 120.517 119.070 -0.082 0.000 2.293 156 H HA -0.206 4.351 4.556 0.000 0.000 0.300 156 H C 2.282 177.602 175.328 -0.013 0.000 1.082 156 H CA 1.779 57.819 56.048 -0.012 0.000 1.308 156 H CB 0.148 29.963 29.762 0.089 0.000 1.375 156 H HN 0.326 nan 8.280 nan 0.000 0.495 157 A N 1.427 124.156 122.820 -0.153 0.000 1.958 157 A HA -0.169 4.152 4.320 0.000 0.000 0.221 157 A C 2.626 180.113 177.584 -0.163 0.000 1.178 157 A CA 1.651 53.574 52.037 -0.190 0.000 0.642 157 A CB -0.939 18.029 19.000 -0.053 0.000 0.816 157 A HN 0.492 nan 8.150 nan 0.000 0.453 158 L N -0.464 120.693 121.223 -0.110 0.000 2.610 158 L HA -0.016 4.324 4.340 0.000 0.000 0.232 158 L C 1.683 178.515 176.870 -0.063 0.000 1.149 158 L CA 1.307 56.105 54.840 -0.071 0.000 0.872 158 L CB -0.088 41.946 42.059 -0.042 0.000 0.992 158 L HN 0.691 nan 8.230 nan 0.000 0.447 159 T N -6.877 107.612 114.554 -0.108 0.000 3.186 159 T HA 0.283 4.634 4.350 0.000 0.000 0.292 159 T C 1.384 176.012 174.700 -0.121 0.000 0.915 159 T CA 0.350 62.408 62.100 -0.070 0.000 0.902 159 T CB 0.462 69.317 68.868 -0.021 0.000 1.192 159 T HN 0.051 nan 8.240 nan 0.000 0.563 160 A N 1.871 124.546 122.820 -0.243 0.000 1.873 160 A HA 0.145 4.465 4.320 0.000 0.000 0.215 160 A C 1.233 178.749 177.584 -0.114 0.000 1.186 160 A CA 0.735 52.611 52.037 -0.269 0.000 0.616 160 A CB -0.306 18.371 19.000 -0.538 0.000 0.823 160 A HN 0.628 nan 8.150 nan 0.000 0.442 161 Q N -0.940 118.801 119.800 -0.098 0.000 2.347 161 Q HA 0.482 4.823 4.340 0.000 0.000 0.262 161 Q C 0.395 176.373 176.000 -0.037 0.000 0.980 161 Q CA 0.091 55.862 55.803 -0.052 0.000 0.867 161 Q CB 1.351 30.063 28.738 -0.044 0.000 1.242 161 Q HN 0.774 nan 8.270 nan 0.000 0.453 162 G N 1.907 110.693 108.800 -0.024 0.000 2.484 162 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 162 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 162 G C -0.701 174.196 174.900 -0.005 0.000 1.250 162 G CA -0.399 44.693 45.100 -0.015 0.000 0.926 162 G HN 0.566 nan 8.290 nan 0.000 0.581 163 T N -0.153 114.402 114.554 0.002 0.000 3.160 163 T HA 0.642 4.992 4.350 0.000 0.000 0.344 163 T C -0.540 174.180 174.700 0.032 0.000 0.981 163 T CA 0.177 62.289 62.100 0.020 0.000 1.170 163 T CB 1.239 70.117 68.868 0.015 0.000 1.016 163 T HN 0.940 nan 8.240 nan 0.000 0.492 164 S N 3.006 118.748 115.700 0.069 0.000 2.451 164 S HA 0.435 4.905 4.470 0.000 0.000 0.301 164 S C 0.422 175.119 174.600 0.162 0.000 1.116 164 S CA -1.127 57.129 58.200 0.093 0.000 1.093 164 S CB 1.062 64.341 63.200 0.131 0.000 1.017 164 S HN 0.816 nan 8.310 nan 0.000 0.482 165 E N 1.736 122.024 120.200 0.147 0.000 2.342 165 E HA 0.542 4.892 4.350 0.000 0.000 0.257 165 E C -0.848 175.983 176.600 0.384 0.000 1.150 165 E CA -0.836 55.716 56.400 0.254 0.000 0.926 165 E CB 0.628 30.469 29.700 0.236 0.000 1.074 165 E HN 0.337 nan 8.360 nan 0.000 0.449 166 L N 0.588 122.046 121.223 0.392 0.000 2.381 166 L HA 0.443 4.784 4.340 0.000 0.000 0.274 166 L C -0.981 176.015 176.870 0.210 0.000 0.988 166 L CA -0.500 54.503 54.840 0.272 0.000 0.824 166 L CB 1.800 43.921 42.059 0.103 0.000 1.263 166 L HN 0.583 nan 8.230 nan 0.000 0.410 167 R N 2.672 123.119 120.500 -0.088 0.000 2.445 167 R HA 0.654 4.995 4.340 0.000 0.000 0.308 167 R C -1.075 175.065 176.300 -0.266 0.000 0.961 167 R CA -0.459 55.452 56.100 -0.314 0.000 0.862 167 R CB 1.660 31.361 30.300 -0.998 0.000 1.144 167 R HN 0.729 nan 8.270 nan 0.000 0.447 168 T N 3.007 117.459 114.554 -0.171 0.000 2.771 168 T HA 0.261 4.611 4.350 0.000 0.000 0.281 168 T C -1.033 173.468 174.700 -0.331 0.000 0.982 168 T CA -0.527 61.403 62.100 -0.283 0.000 0.978 168 T CB 0.942 69.600 68.868 -0.351 0.000 0.930 168 T HN 0.418 nan 8.240 nan 0.000 0.447 169 D N 3.654 123.841 120.400 -0.355 0.000 2.408 169 D HA 0.461 5.101 4.640 0.000 0.000 0.243 169 D C -0.573 175.488 176.300 -0.398 0.000 1.075 169 D CA -0.267 53.549 54.000 -0.307 0.000 0.832 169 D CB 1.811 42.450 40.800 -0.268 0.000 1.162 169 D HN 0.342 nan 8.370 nan 0.000 0.515 170 L N 1.416 122.370 121.223 -0.447 0.000 2.362 170 L HA 0.650 4.991 4.340 0.000 0.000 0.271 170 L C -0.612 176.009 176.870 -0.416 0.000 1.002 170 L CA -1.101 53.372 54.840 -0.611 0.000 0.818 170 L CB 2.464 43.828 42.059 -1.158 0.000 1.298 170 L HN -0.020 nan 8.230 nan 0.000 0.420 171 V N 0.397 120.122 119.914 -0.314 0.000 2.569 171 V HA 0.270 4.390 4.120 0.000 0.000 0.301 171 V C -0.774 175.296 176.094 -0.039 0.000 1.044 171 V CA -0.875 61.248 62.300 -0.294 0.000 0.874 171 V CB 1.759 33.198 31.823 -0.640 0.000 1.002 171 V HN 0.848 nan 8.190 nan 0.000 0.424 172 D N 2.762 123.197 120.400 0.059 0.000 2.447 172 D HA 0.257 4.897 4.640 0.000 0.000 0.265 172 D C 0.609 176.889 176.300 -0.035 0.000 1.250 172 D CA -0.463 53.578 54.000 0.069 0.000 1.046 172 D CB 0.657 41.464 40.800 0.012 0.000 1.095 172 D HN 0.262 nan 8.370 nan 0.000 0.555 173 F N -1.529 118.507 119.950 0.143 0.000 2.710 173 F HA 0.117 4.644 4.527 0.000 0.000 0.298 173 F C 2.242 178.088 175.800 0.076 0.000 1.137 173 F CA 0.307 58.361 58.000 0.091 0.000 1.444 173 F CB -0.084 38.959 39.000 0.072 0.000 1.111 173 F HN 0.349 nan 8.300 nan 0.000 0.580 174 E N 0.131 120.468 120.200 0.228 0.000 2.482 174 E HA -0.116 4.234 4.350 0.000 0.000 0.196 174 E C 0.210 176.871 176.600 0.101 0.000 1.047 174 E CA 0.551 57.032 56.400 0.134 0.000 0.869 174 E CB -0.080 29.670 29.700 0.084 0.000 0.836 174 E HN 0.256 nan 8.360 nan 0.000 0.520 175 D N -0.806 119.646 120.400 0.087 0.000 3.103 175 D HA -0.156 4.484 4.640 0.000 0.000 0.211 175 D C -1.245 175.157 176.300 0.170 0.000 1.100 175 D CA 0.408 54.473 54.000 0.108 0.000 0.961 175 D CB -1.286 39.595 40.800 0.135 0.000 1.093 175 D HN 0.206 nan 8.370 nan 0.000 0.427 176 N N 1.218 119.980 118.700 0.104 0.000 2.406 176 N HA 0.152 4.892 4.740 0.000 0.000 0.251 176 N C -0.642 174.956 175.510 0.145 0.000 1.069 176 N CA 0.007 53.140 53.050 0.138 0.000 0.947 176 N CB 0.370 38.896 38.487 0.065 0.000 1.111 176 N HN 0.145 nan 8.380 nan 0.000 0.497 177 Y N 1.476 121.780 120.300 0.007 0.000 2.359 177 Y HA 0.153 4.704 4.550 0.000 0.000 0.334 177 Y C 0.916 176.834 175.900 0.030 0.000 1.058 177 Y CA -0.005 58.090 58.100 -0.007 0.000 1.244 177 Y CB 0.719 39.155 38.460 -0.039 0.000 1.187 177 Y HN 0.291 nan 8.280 nan 0.000 0.510 178 Q N 2.990 122.854 119.800 0.108 0.000 2.433 178 Q HA 0.701 5.041 4.340 0.000 0.000 0.279 178 Q C -1.408 174.648 176.000 0.093 0.000 1.105 178 Q CA -0.968 54.896 55.803 0.101 0.000 0.815 178 Q CB 2.782 31.519 28.738 -0.001 0.000 1.403 178 Q HN 0.575 nan 8.270 nan 0.000 0.435 179 F N -1.287 118.561 119.950 -0.170 0.000 2.711 179 F HA 0.938 5.465 4.527 0.000 0.000 0.313 179 F C -1.932 173.766 175.800 -0.170 0.000 1.141 179 F CA -1.291 56.571 58.000 -0.231 0.000 0.941 179 F CB 1.013 39.906 39.000 -0.179 0.000 1.349 179 F HN 0.542 nan 8.300 nan 0.000 0.464 180 A N 1.926 124.565 122.820 -0.301 0.000 2.517 180 A HA 0.705 5.025 4.320 0.000 0.000 0.297 180 A C -1.709 175.828 177.584 -0.078 0.000 1.050 180 A CA -0.811 51.097 52.037 -0.215 0.000 0.694 180 A CB 1.879 20.967 19.000 0.148 0.000 1.277 180 A HN 0.930 nan 8.150 nan 0.000 0.400 181 K N 1.040 121.274 120.400 -0.276 0.000 2.385 181 K HA 0.735 5.055 4.320 0.000 0.000 0.248 181 K C -2.018 174.335 176.600 -0.412 0.000 0.955 181 K CA -0.522 55.673 56.287 -0.155 0.000 0.816 181 K CB 1.613 34.104 32.500 -0.014 0.000 1.250 181 K HN 0.687 nan 8.250 nan 0.000 0.434 182 Y N 1.297 121.667 120.300 0.117 0.000 2.457 182 Y HA 0.314 4.864 4.550 0.000 0.000 0.343 182 Y C 0.914 176.903 175.900 0.148 0.000 0.994 182 Y CA -0.925 57.269 58.100 0.157 0.000 1.031 182 Y CB 1.811 40.413 38.460 0.237 0.000 1.246 182 Y HN 0.529 nan 8.280 nan 0.000 0.449 183 R N 1.067 121.716 120.500 0.248 0.000 2.120 183 R HA -0.046 4.294 4.340 0.000 0.000 0.234 183 R C -0.051 176.359 176.300 0.182 0.000 1.123 183 R CA 1.366 57.568 56.100 0.169 0.000 0.975 183 R CB 0.006 30.378 30.300 0.119 0.000 0.866 183 R HN 0.746 nan 8.270 nan 0.000 0.446 184 S N -2.083 113.750 115.700 0.222 0.000 2.570 184 S HA 0.577 5.048 4.470 0.000 0.000 0.270 184 S C -1.121 173.638 174.600 0.265 0.000 1.149 184 S CA -0.974 57.347 58.200 0.202 0.000 0.837 184 S CB 2.168 65.439 63.200 0.119 0.000 1.124 184 S HN 0.139 nan 8.310 nan 0.000 0.465 185 F N 0.791 120.766 119.950 0.042 0.000 2.623 185 F HA 0.746 5.273 4.527 0.000 0.000 0.323 185 F C -1.224 174.548 175.800 -0.047 0.000 1.158 185 F CA -0.266 57.723 58.000 -0.018 0.000 1.030 185 F CB 1.396 40.408 39.000 0.020 0.000 1.280 185 F HN 0.953 nan 8.300 nan 0.000 0.474 186 K N 5.482 125.459 120.400 -0.706 0.000 2.542 186 K HA 0.693 5.013 4.320 0.000 0.000 0.259 186 K C -2.009 174.231 176.600 -0.601 0.000 0.932 186 K CA -0.892 55.106 56.287 -0.481 0.000 0.820 186 K CB 2.438 34.820 32.500 -0.197 0.000 1.345 186 K HN 0.629 nan 8.250 nan 0.000 0.432 187 V N 0.846 120.564 119.914 -0.327 0.000 2.540 187 V HA 0.852 4.972 4.120 0.000 0.000 0.302 187 V C -0.047 176.135 176.094 0.147 0.000 1.035 187 V CA -0.496 61.739 62.300 -0.108 0.000 0.873 187 V CB 1.212 33.036 31.823 0.003 0.000 0.992 187 V HN 0.941 nan 8.190 nan 0.000 0.428 188 A N 4.489 127.351 122.820 0.070 0.000 2.364 188 A HA 0.400 4.720 4.320 0.000 0.000 0.258 188 A C 0.504 177.885 177.584 -0.340 0.000 1.131 188 A CA 0.392 52.400 52.037 -0.048 0.000 0.800 188 A CB -0.081 18.896 19.000 -0.038 0.000 1.086 188 A HN 1.215 nan 8.150 nan 0.000 0.508 189 D N -1.183 118.828 120.400 -0.648 0.000 2.478 189 D HA 0.043 4.683 4.640 0.000 0.000 0.269 189 D C 0.725 176.715 176.300 -0.516 0.000 1.232 189 D CA -0.032 53.569 54.000 -0.664 0.000 1.059 189 D CB 0.494 40.968 40.800 -0.544 0.000 1.104 189 D HN 0.679 nan 8.370 nan 0.000 0.566 190 E N -0.363 119.517 120.200 -0.533 0.000 2.118 190 E HA -0.200 4.150 4.350 0.000 0.000 0.195 190 E C 2.032 178.471 176.600 -0.269 0.000 0.992 190 E CA 1.245 57.261 56.400 -0.641 0.000 0.804 190 E CB -0.309 29.259 29.700 -0.221 0.000 0.741 190 E HN 0.558 nan 8.360 nan 0.000 0.458 191 A N 0.698 123.419 122.820 -0.165 0.000 1.986 191 A HA -0.201 4.119 4.320 0.000 0.000 0.220 191 A C 1.874 179.407 177.584 -0.086 0.000 1.171 191 A CA 1.725 53.707 52.037 -0.090 0.000 0.640 191 A CB -0.268 18.694 19.000 -0.063 0.000 0.811 191 A HN 0.173 nan 8.150 nan 0.000 0.451 192 E N -1.020 119.108 120.200 -0.120 0.000 2.451 192 E HA 0.245 4.595 4.350 0.000 0.000 0.194 192 E C -0.090 176.496 176.600 -0.023 0.000 1.027 192 E CA -0.142 56.220 56.400 -0.064 0.000 0.914 192 E CB -0.438 29.223 29.700 -0.065 0.000 1.054 192 E HN 0.428 nan 8.360 nan 0.000 0.461 193 K N -0.118 120.253 120.400 -0.048 0.000 3.077 193 K HA -0.251 4.070 4.320 0.000 0.000 0.264 193 K C -0.892 175.857 176.600 0.248 0.000 1.008 193 K CA 0.565 56.929 56.287 0.127 0.000 0.740 193 K CB -1.725 30.891 32.500 0.194 0.000 1.273 193 K HN 0.336 nan 8.250 nan 0.000 0.477 194 Y N -2.179 118.253 120.300 0.219 0.000 3.305 194 Y HA -0.379 4.171 4.550 0.000 0.000 0.214 194 Y C 0.905 177.002 175.900 0.328 0.000 1.185 194 Y CA 0.828 59.041 58.100 0.188 0.000 1.326 194 Y CB -2.130 36.392 38.460 0.103 0.000 1.367 194 Y HN 0.452 nan 8.280 nan 0.000 0.588 195 N N 0.654 119.530 118.700 0.293 0.000 2.225 195 N HA 0.016 4.757 4.740 0.000 0.000 0.257 195 N C -0.116 175.421 175.510 0.045 0.000 1.252 195 N CA 0.093 53.267 53.050 0.206 0.000 0.833 195 N CB 0.354 38.892 38.487 0.084 0.000 1.068 195 N HN 0.327 nan 8.380 nan 0.000 0.468 196 L N 5.022 126.158 121.223 -0.146 0.000 2.264 196 L HA 0.298 4.639 4.340 0.000 0.000 0.289 196 L C -0.595 176.073 176.870 -0.336 0.000 1.044 196 L CA -0.634 53.888 54.840 -0.530 0.000 0.807 196 L CB 1.147 42.576 42.059 -1.050 0.000 1.192 196 L HN 0.260 nan 8.230 nan 0.000 0.425 197 V N 4.142 123.849 119.914 -0.344 0.000 2.304 197 V HA 0.496 4.616 4.120 0.000 0.000 0.278 197 V C -0.432 175.540 176.094 -0.204 0.000 1.018 197 V CA -0.793 61.382 62.300 -0.209 0.000 0.814 197 V CB 0.956 32.703 31.823 -0.126 0.000 1.021 197 V HN 0.678 nan 8.190 nan 0.000 0.440 198 L N 5.472 126.611 121.223 -0.139 0.000 2.275 198 L HA 0.882 5.222 4.340 0.000 0.000 0.288 198 L C 0.997 177.905 176.870 0.064 0.000 1.046 198 L CA 0.695 55.509 54.840 -0.044 0.000 0.805 198 L CB 1.173 43.188 42.059 -0.074 0.000 1.193 198 L HN 0.821 nan 8.230 nan 0.000 0.426 199 G N 3.153 112.039 108.800 0.143 0.000 2.570 199 G HA2 0.465 4.426 3.960 0.000 0.000 0.276 199 G HA3 0.465 4.426 3.960 0.000 0.000 0.276 199 G C -0.499 174.569 174.900 0.279 0.000 1.346 199 G CA -0.166 45.043 45.100 0.181 0.000 1.034 199 G HN 1.004 nan 8.290 nan 0.000 0.512 200 A N -1.011 121.950 122.820 0.235 0.000 2.407 200 A HA 0.480 4.801 4.320 0.000 0.000 0.248 200 A C -0.293 177.476 177.584 0.309 0.000 1.082 200 A CA -0.472 51.719 52.037 0.256 0.000 0.785 200 A CB 0.207 19.301 19.000 0.158 0.000 1.020 200 A HN 0.702 nan 8.150 nan 0.000 0.489 201 F N 3.193 123.231 119.950 0.147 0.000 2.541 201 F HA 0.297 4.825 4.527 0.000 0.000 0.378 201 F C 0.925 176.662 175.800 -0.104 0.000 1.068 201 F CA 0.097 58.032 58.000 -0.107 0.000 1.199 201 F CB 0.596 39.573 39.000 -0.038 0.000 1.091 201 F HN 0.235 nan 8.300 nan 0.000 0.555 202 V N 4.410 123.835 119.914 -0.815 0.000 2.391 202 V HA 0.087 4.207 4.120 0.000 0.000 0.237 202 V C 0.212 175.884 176.094 -0.703 0.000 1.046 202 V CA 1.374 63.338 62.300 -0.560 0.000 1.053 202 V CB -0.549 31.093 31.823 -0.302 0.000 0.704 202 V HN 0.837 nan 8.190 nan 0.000 0.475 203 E N -1.170 118.477 120.200 -0.921 0.000 2.449 203 E HA 0.608 4.958 4.350 0.000 0.000 0.278 203 E C -0.580 175.592 176.600 -0.713 0.000 1.059 203 E CA -0.484 55.536 56.400 -0.633 0.000 0.854 203 E CB 1.821 31.392 29.700 -0.215 0.000 1.465 203 E HN 0.513 nan 8.360 nan 0.000 0.462 204 G N -0.177 108.316 108.800 -0.511 0.000 2.326 204 G HA2 0.148 4.108 3.960 0.000 0.000 0.299 204 G HA3 0.148 4.108 3.960 0.000 0.000 0.299 204 G C 0.069 174.686 174.900 -0.473 0.000 1.643 204 G CA -0.173 44.324 45.100 -1.005 0.000 0.916 204 G HN 0.717 nan 8.290 nan 0.000 0.700 205 S N 0.128 115.492 115.700 -0.559 0.000 2.507 205 S HA 0.194 4.664 4.470 0.000 0.000 0.235 205 S C 2.204 176.774 174.600 -0.050 0.000 0.988 205 S CA 1.580 59.710 58.200 -0.117 0.000 0.944 205 S CB 0.388 63.626 63.200 0.063 0.000 0.762 205 S HN 1.831 nan 8.310 nan 0.000 0.526 206 A N 1.239 123.993 122.820 -0.109 0.000 2.218 206 A HA 0.580 4.900 4.320 0.000 0.000 0.209 206 A C 1.334 179.084 177.584 0.277 0.000 1.168 206 A CA 0.349 52.386 52.037 -0.001 0.000 0.804 206 A CB -0.921 17.861 19.000 -0.363 0.000 0.834 206 A HN 1.289 nan 8.150 nan 0.000 0.482 207 G N -0.379 108.532 108.800 0.186 0.000 2.829 207 G HA2 -0.117 3.843 3.960 0.000 0.000 0.628 207 G HA3 -0.117 3.843 3.960 0.000 0.000 0.628 207 G C -0.654 174.281 174.900 0.059 0.000 1.412 207 G CA -0.068 45.092 45.100 0.099 0.000 0.864 207 G HN 0.546 nan 8.290 nan 0.000 0.544 208 D N -0.475 119.634 120.400 -0.485 0.000 2.365 208 D HA 0.563 5.203 4.640 0.000 0.000 0.237 208 D C 0.680 176.830 176.300 -0.250 0.000 1.190 208 D CA 0.395 54.079 54.000 -0.527 0.000 0.867 208 D CB 0.482 40.718 40.800 -0.940 0.000 1.050 208 D HN 0.407 nan 8.370 nan 0.000 0.491 209 S N 3.525 119.003 115.700 -0.371 0.000 2.668 209 S HA 0.202 4.673 4.470 0.000 0.000 0.244 209 S C 0.216 174.475 174.600 -0.568 0.000 1.140 209 S CA -0.430 57.313 58.200 -0.761 0.000 1.134 209 S CB 0.268 62.562 63.200 -1.510 0.000 0.954 209 S HN 0.523 nan 8.310 nan 0.000 0.490 210 L N -0.111 121.072 121.223 -0.065 0.000 3.154 210 L HA 0.321 4.661 4.340 0.000 0.000 0.280 210 L C 1.818 178.799 176.870 0.184 0.000 1.134 210 L CA 0.948 55.847 54.840 0.100 0.000 1.037 210 L CB -0.284 41.780 42.059 0.009 0.000 1.571 210 L HN 0.173 nan 8.230 nan 0.000 0.576 211 T N -0.169 114.505 114.554 0.201 0.000 2.881 211 T HA -0.176 4.174 4.350 0.000 0.000 0.270 211 T C 1.562 176.372 174.700 0.183 0.000 1.068 211 T CA 1.870 64.083 62.100 0.188 0.000 1.131 211 T CB -0.411 68.582 68.868 0.209 0.000 0.871 211 T HN 0.334 nan 8.240 nan 0.000 0.479 212 F N 1.750 121.739 119.950 0.065 0.000 2.192 212 F HA -0.176 4.351 4.527 0.000 0.000 0.301 212 F C 1.948 177.721 175.800 -0.046 0.000 1.079 212 F CA 1.419 59.419 58.000 -0.001 0.000 1.303 212 F CB -0.180 38.807 39.000 -0.022 0.000 1.024 212 F HN 0.349 nan 8.300 nan 0.000 0.494 213 H N -0.548 118.683 119.070 0.268 0.000 2.519 213 H HA 0.118 4.674 4.556 0.000 0.000 0.289 213 H C 0.050 175.392 175.328 0.022 0.000 1.040 213 H CA -0.244 55.928 56.048 0.206 0.000 1.165 213 H CB -0.632 29.322 29.762 0.320 0.000 1.462 213 H HN 0.195 nan 8.280 nan 0.000 0.555 214 N N 1.656 120.388 118.700 0.054 0.000 2.479 214 N HA -0.113 4.627 4.740 0.000 0.000 0.257 214 N C 0.557 176.048 175.510 -0.031 0.000 1.232 214 N CA 0.303 53.337 53.050 -0.027 0.000 0.920 214 N CB 0.335 38.812 38.487 -0.017 0.000 1.105 214 N HN 0.078 nan 8.380 nan 0.000 0.444 215 N N 0.136 118.805 118.700 -0.052 0.000 2.754 215 N HA -0.224 4.516 4.740 0.000 0.000 0.248 215 N C -1.646 173.883 175.510 0.032 0.000 1.093 215 N CA 0.673 53.711 53.050 -0.020 0.000 0.699 215 N CB -0.854 37.621 38.487 -0.020 0.000 1.016 215 N HN 0.660 nan 8.380 nan 0.000 0.552 216 Q N -0.450 119.399 119.800 0.082 0.000 2.375 216 Q HA 0.624 4.964 4.340 0.000 0.000 0.271 216 Q C -0.644 175.557 176.000 0.335 0.000 1.074 216 Q CA -0.481 55.436 55.803 0.191 0.000 0.808 216 Q CB 1.616 30.499 28.738 0.243 0.000 1.327 216 Q HN 0.212 nan 8.270 nan 0.000 0.441 217 S N 1.855 117.750 115.700 0.324 0.000 2.603 217 S HA 0.375 4.846 4.470 0.000 0.000 0.268 217 S C -0.427 174.474 174.600 0.501 0.000 1.317 217 S CA -0.392 58.055 58.200 0.412 0.000 1.012 217 S CB 0.188 63.560 63.200 0.287 0.000 0.926 217 S HN 0.530 nan 8.310 nan 0.000 0.539 218 F N 1.671 121.829 119.950 0.346 0.000 2.389 218 F HA 0.421 4.948 4.527 0.000 0.000 0.337 218 F C 0.351 176.310 175.800 0.265 0.000 1.112 218 F CA 0.218 58.209 58.000 -0.015 0.000 1.192 218 F CB 0.670 39.567 39.000 -0.172 0.000 1.185 218 F HN 0.417 nan 8.300 nan 0.000 0.552 219 S N 1.883 117.462 115.700 -0.202 0.000 2.549 219 S HA 0.588 5.059 4.470 0.000 0.000 0.280 219 S C -0.630 173.978 174.600 0.013 0.000 1.109 219 S CA -0.782 57.518 58.200 0.168 0.000 0.905 219 S CB 1.856 65.173 63.200 0.195 0.000 1.081 219 S HN 0.792 nan 8.310 nan 0.000 0.477 220 T N -1.410 113.305 114.554 0.268 0.000 2.927 220 T HA 0.452 4.802 4.350 0.000 0.000 0.286 220 T C 1.131 175.893 174.700 0.104 0.000 1.040 220 T CA -1.069 61.114 62.100 0.140 0.000 1.010 220 T CB 1.096 70.137 68.868 0.288 0.000 1.177 220 T HN 0.639 nan 8.240 nan 0.000 0.546 221 K N 0.544 120.953 120.400 0.015 0.000 2.160 221 K HA -0.177 4.144 4.320 0.000 0.000 0.206 221 K C 0.930 177.533 176.600 0.006 0.000 1.047 221 K CA 2.042 58.322 56.287 -0.010 0.000 0.930 221 K CB -0.457 31.933 32.500 -0.183 0.000 0.720 221 K HN 0.757 nan 8.250 nan 0.000 0.450 222 D N -0.056 120.361 120.400 0.028 0.000 2.363 222 D HA -0.024 4.616 4.640 0.000 0.000 0.214 222 D C -0.144 176.162 176.300 0.009 0.000 1.093 222 D CA -0.081 53.932 54.000 0.022 0.000 0.837 222 D CB 0.323 41.141 40.800 0.029 0.000 0.948 222 D HN 0.304 nan 8.370 nan 0.000 0.507 223 Q N 0.987 120.804 119.800 0.029 0.000 2.878 223 Q HA 0.102 4.442 4.340 0.000 0.000 0.232 223 Q C -1.768 174.217 176.000 -0.026 0.000 0.893 223 Q CA -0.484 55.266 55.803 -0.089 0.000 0.742 223 Q CB 1.182 29.700 28.738 -0.366 0.000 1.354 223 Q HN -0.068 nan 8.270 nan 0.000 0.466 224 D N 2.192 122.579 120.400 -0.022 0.000 2.352 224 D HA 0.119 4.760 4.640 0.000 0.000 0.245 224 D C -0.188 176.123 176.300 0.020 0.000 1.224 224 D CA 0.169 54.183 54.000 0.023 0.000 0.879 224 D CB 0.703 41.511 40.800 0.012 0.000 1.057 224 D HN 0.453 nan 8.370 nan 0.000 0.491 225 N N 2.864 121.608 118.700 0.073 0.000 2.238 225 N HA 0.053 4.794 4.740 0.000 0.000 0.235 225 N C -0.345 175.241 175.510 0.126 0.000 1.209 225 N CA -0.335 52.765 53.050 0.083 0.000 0.879 225 N CB 0.533 39.084 38.487 0.107 0.000 1.136 225 N HN 0.524 nan 8.380 nan 0.000 0.517 226 D N -0.344 120.139 120.400 0.139 0.000 2.447 226 D HA 0.121 4.762 4.640 0.000 0.000 0.265 226 D C 0.707 177.080 176.300 0.120 0.000 1.250 226 D CA -0.392 53.713 54.000 0.174 0.000 1.046 226 D CB 0.799 41.730 40.800 0.218 0.000 1.095 226 D HN -0.088 nan 8.370 nan 0.000 0.555 227 L N -0.465 120.831 121.223 0.122 0.000 2.984 227 L HA 0.260 4.600 4.340 0.000 0.000 0.246 227 L C 0.477 177.392 176.870 0.075 0.000 1.268 227 L CA -0.332 54.556 54.840 0.080 0.000 1.054 227 L CB -0.835 41.260 42.059 0.059 0.000 1.393 227 L HN 0.384 nan 8.230 nan 0.000 0.532 228 N N -0.028 118.721 118.700 0.080 0.000 2.321 228 N HA 0.106 4.846 4.740 0.000 0.000 0.299 228 N C 1.140 176.676 175.510 0.044 0.000 1.048 228 N CA 0.057 53.148 53.050 0.068 0.000 0.836 228 N CB 2.116 40.654 38.487 0.085 0.000 1.269 228 N HN 0.087 nan 8.380 nan 0.000 0.486 229 T N -0.225 114.348 114.554 0.033 0.000 2.929 229 T HA 0.028 4.378 4.350 0.000 0.000 0.271 229 T C 1.078 175.785 174.700 0.012 0.000 1.085 229 T CA 0.727 62.839 62.100 0.019 0.000 1.125 229 T CB -0.097 68.779 68.868 0.014 0.000 0.874 229 T HN 0.474 nan 8.240 nan 0.000 0.494 230 G N 0.470 109.277 108.800 0.012 0.000 2.702 230 G HA2 0.460 4.420 3.960 0.000 0.000 0.254 230 G HA3 0.460 4.420 3.960 0.000 0.000 0.254 230 G C -0.942 173.957 174.900 -0.001 0.000 1.380 230 G CA -1.186 43.912 45.100 -0.003 0.000 1.042 230 G HN 0.441 nan 8.290 nan 0.000 0.557 231 N N -0.985 117.701 118.700 -0.024 0.000 2.609 231 N HA 0.221 4.961 4.740 0.000 0.000 0.234 231 N C 1.061 176.527 175.510 -0.074 0.000 1.001 231 N CA -0.725 52.309 53.050 -0.027 0.000 0.926 231 N CB 0.586 39.062 38.487 -0.020 0.000 1.130 231 N HN 0.314 nan 8.380 nan 0.000 0.510 232 c N 2.134 120.683 118.600 -0.085 0.000 2.413 232 c HA -0.126 4.444 4.570 0.000 0.000 0.277 232 c C 2.676 176.513 174.090 -0.421 0.000 1.265 232 c CA 1.035 57.235 56.329 -0.215 0.000 1.752 232 c CB -1.298 40.989 42.510 -0.370 0.000 1.998 232 c HN 0.894 nan 8.230 nan 0.000 0.489 233 A N 0.151 122.808 122.820 -0.272 0.000 1.933 233 A HA -0.079 4.241 4.320 0.000 0.000 0.218 233 A C 2.273 179.925 177.584 0.115 0.000 1.175 233 A CA 2.078 54.122 52.037 0.012 0.000 0.628 233 A CB -0.542 18.555 19.000 0.163 0.000 0.814 233 A HN 0.395 nan 8.150 nan 0.000 0.444 234 V N -0.442 119.497 119.914 0.041 0.000 2.446 234 V HA -0.203 3.917 4.120 0.000 0.000 0.244 234 V C 2.568 178.574 176.094 -0.146 0.000 1.039 234 V CA 1.844 64.175 62.300 0.051 0.000 1.045 234 V CB -0.580 31.260 31.823 0.028 0.000 0.681 234 V HN 0.548 nan 8.190 nan 0.000 0.459 235 M N -0.831 118.589 119.600 -0.301 0.000 2.159 235 M HA -0.081 4.399 4.480 0.000 0.000 0.263 235 M C 1.094 176.836 176.300 -0.930 0.000 1.063 235 M CA 2.075 56.967 55.300 -0.681 0.000 1.110 235 M CB -0.126 31.912 32.600 -0.937 0.000 1.374 235 M HN 0.354 nan 8.290 nan 0.000 0.411 236 F N 0.017 119.886 119.950 -0.136 0.000 2.791 236 F HA 0.235 4.763 4.527 0.000 0.000 0.308 236 F C 0.175 175.930 175.800 -0.076 0.000 1.138 236 F CA -0.662 57.276 58.000 -0.103 0.000 1.294 236 F CB -0.192 38.793 39.000 -0.026 0.000 0.975 236 F HN 0.072 nan 8.300 nan 0.000 0.512 237 Q N 0.541 120.322 119.800 -0.032 0.000 2.431 237 Q HA -0.180 4.160 4.340 0.000 0.000 0.344 237 Q C 0.445 176.524 176.000 0.133 0.000 1.384 237 Q CA 0.886 56.592 55.803 -0.163 0.000 0.984 237 Q CB -1.805 26.729 28.738 -0.340 0.000 1.204 237 Q HN 0.755 nan 8.270 nan 0.000 0.392 238 G N -1.115 107.906 108.800 0.369 0.000 2.635 238 G HA2 0.805 4.765 3.960 0.000 0.000 0.194 238 G HA3 0.805 4.765 3.960 0.000 0.000 0.194 238 G C -1.823 173.235 174.900 0.264 0.000 1.198 238 G CA 0.079 45.391 45.100 0.354 0.000 0.972 238 G HN 0.855 nan 8.290 nan 0.000 0.520 239 A N -1.330 121.518 122.820 0.047 0.000 2.555 239 A HA 0.737 5.057 4.320 0.000 0.000 0.297 239 A C -1.570 175.598 177.584 -0.694 0.000 1.060 239 A CA -0.172 51.612 52.037 -0.421 0.000 0.710 239 A CB 0.869 19.303 19.000 -0.942 0.000 1.282 239 A HN 1.537 nan 8.150 nan 0.000 0.399 240 W N 1.831 122.074 121.300 -1.763 0.000 3.027 240 W HA 0.238 4.898 4.660 0.000 0.000 0.363 240 W C -1.388 174.309 176.519 -1.371 0.000 1.029 240 W CA -0.673 55.671 57.345 -1.669 0.000 1.062 240 W CB 0.624 29.098 29.460 -1.643 0.000 1.483 240 W HN 0.769 nan 8.180 nan 0.000 0.553 241 W N 3.913 124.785 121.300 -0.713 0.000 1.694 241 W HA 0.153 4.813 4.660 0.001 0.000 0.425 241 W C -0.439 176.243 176.519 0.270 0.000 0.615 241 W CA -0.286 56.955 57.345 -0.173 0.000 2.237 241 W CB -1.141 28.236 29.460 -0.138 0.000 1.478 241 W HN 0.040 nan 8.180 nan 0.000 0.427 242 Y N 1.550 122.135 120.300 0.476 0.000 2.702 242 Y HA -0.133 4.418 4.550 0.000 0.000 0.336 242 Y C 1.565 177.700 175.900 0.392 0.000 1.235 242 Y CA 0.902 59.331 58.100 0.548 0.000 1.492 242 Y CB 0.740 39.407 38.460 0.346 0.000 1.308 242 Y HN 0.142 nan 8.280 nan 0.000 0.589 243 K N 1.325 122.028 120.400 0.504 0.000 2.386 243 K HA 0.150 4.471 4.320 0.000 0.000 0.237 243 K C 0.233 176.976 176.600 0.239 0.000 1.122 243 K CA 0.396 56.833 56.287 0.250 0.000 0.838 243 K CB 0.394 32.901 32.500 0.012 0.000 1.364 243 K HN 0.770 nan 8.250 nan 0.000 0.440 244 N N -0.296 118.568 118.700 0.274 0.000 2.577 244 N HA 0.161 4.901 4.740 0.000 0.000 0.285 244 N C -0.423 175.197 175.510 0.183 0.000 1.658 244 N CA -0.403 52.768 53.050 0.202 0.000 0.865 244 N CB 0.729 39.298 38.487 0.137 0.000 1.419 244 N HN 0.234 nan 8.380 nan 0.000 0.495 245 c N -0.428 118.240 118.600 0.114 0.000 2.341 245 c HA 0.297 4.867 4.570 0.000 0.000 0.372 245 c C 0.356 174.656 174.090 0.350 0.000 1.430 245 c CA 0.194 56.624 56.329 0.168 0.000 2.316 245 c CB -0.248 42.294 42.510 0.055 0.000 2.416 245 c HN 0.620 nan 8.230 nan 0.000 0.583 246 H N -2.246 116.833 119.070 0.015 0.000 3.014 246 H HA 0.263 4.820 4.556 0.000 0.000 0.337 246 H C -0.855 174.355 175.328 -0.197 0.000 1.320 246 H CA -0.133 56.008 56.048 0.155 0.000 1.128 246 H CB 1.274 31.234 29.762 0.330 0.000 1.862 246 H HN -0.151 nan 8.280 nan 0.000 0.536 247 T N 0.853 115.540 114.554 0.221 0.000 3.016 247 T HA 0.185 4.536 4.350 0.000 0.000 0.271 247 T C -0.313 174.392 174.700 0.008 0.000 0.968 247 T CA 0.599 62.659 62.100 -0.067 0.000 0.891 247 T CB -0.072 68.422 68.868 -0.623 0.000 1.149 247 T HN 0.718 nan 8.240 nan 0.000 0.524 248 S N 0.973 116.704 115.700 0.051 0.000 2.564 248 S HA 0.718 5.188 4.470 0.000 0.000 0.274 248 S C -1.017 173.012 174.600 -0.952 0.000 1.124 248 S CA -0.828 57.174 58.200 -0.329 0.000 0.869 248 S CB 1.952 64.947 63.200 -0.342 0.000 1.105 248 S HN 0.023 nan 8.310 nan 0.000 0.472 249 N N 0.910 119.013 118.700 -0.995 0.000 2.639 249 N HA 0.293 5.033 4.740 0.000 0.000 0.265 249 N C -0.389 174.614 175.510 -0.844 0.000 1.689 249 N CA -0.227 52.068 53.050 -1.258 0.000 0.813 249 N CB 0.134 38.007 38.487 -1.024 0.000 1.353 249 N HN 0.482 nan 8.380 nan 0.000 0.510 250 L N 0.133 120.736 121.223 -1.034 0.000 2.465 250 L HA 0.222 4.562 4.340 0.000 0.000 0.224 250 L C 1.009 177.764 176.870 -0.192 0.000 1.145 250 L CA 0.841 55.461 54.840 -0.368 0.000 0.834 250 L CB -0.306 41.723 42.059 -0.050 0.000 0.944 250 L HN 0.349 nan 8.230 nan 0.000 0.451 251 N N -0.510 118.076 118.700 -0.190 0.000 2.268 251 N HA 0.127 4.867 4.740 0.000 0.000 0.204 251 N C 0.952 176.503 175.510 0.067 0.000 1.124 251 N CA 0.321 53.413 53.050 0.070 0.000 0.838 251 N CB 0.308 38.982 38.487 0.311 0.000 0.994 251 N HN 0.218 nan 8.380 nan 0.000 0.489 252 G N 0.231 108.990 108.800 -0.069 0.000 2.583 252 G HA2 0.141 4.101 3.960 0.000 0.000 0.275 252 G HA3 0.141 4.101 3.960 0.000 0.000 0.275 252 G C 0.257 175.175 174.900 0.029 0.000 1.342 252 G CA -0.498 44.593 45.100 -0.015 0.000 1.030 252 G HN 0.112 nan 8.290 nan 0.000 0.520 253 R N -1.166 119.337 120.500 0.006 0.000 2.539 253 R HA 0.074 4.415 4.340 0.000 0.000 0.275 253 R C -0.986 175.347 176.300 0.055 0.000 1.077 253 R CA -0.450 55.676 56.100 0.043 0.000 1.097 253 R CB 0.952 31.237 30.300 -0.025 0.000 1.018 253 R HN 0.520 nan 8.270 nan 0.000 0.483 254 Y N 3.257 123.564 120.300 0.011 0.000 2.568 254 Y HA 0.053 4.603 4.550 0.001 0.000 0.338 254 Y C 0.854 176.772 175.900 0.030 0.000 1.245 254 Y CA 0.148 58.268 58.100 0.032 0.000 1.667 254 Y CB -0.185 38.309 38.460 0.056 0.000 1.568 254 Y HN 0.504 nan 8.280 nan 0.000 0.471 255 L N 3.866 125.043 121.223 -0.076 0.000 2.592 255 L HA 0.165 4.505 4.340 0.000 0.000 0.227 255 L C 0.475 177.276 176.870 -0.115 0.000 1.127 255 L CA 0.053 54.861 54.840 -0.054 0.000 0.884 255 L CB -0.214 41.803 42.059 -0.070 0.000 1.065 255 L HN 0.491 nan 8.230 nan 0.000 0.457 256 R N 0.960 121.321 120.500 -0.233 0.000 2.690 256 R HA -0.150 4.190 4.340 0.000 0.000 0.306 256 R C 0.777 176.666 176.300 -0.685 0.000 0.979 256 R CA 0.233 56.073 56.100 -0.432 0.000 0.761 256 R CB -1.958 28.141 30.300 -0.336 0.000 2.077 256 R HN 0.599 nan 8.270 nan 0.000 0.486 257 G N 0.469 108.832 108.800 -0.728 0.000 2.509 257 G HA2 -0.382 3.578 3.960 0.000 0.000 0.259 257 G HA3 -0.382 3.578 3.960 0.000 0.000 0.259 257 G C -0.054 174.214 174.900 -1.054 0.000 1.169 257 G CA 0.043 44.425 45.100 -1.197 0.000 0.953 257 G HN 0.566 nan 8.290 nan 0.000 0.563 258 T N 1.794 115.966 114.554 -0.638 0.000 2.932 258 T HA 0.538 4.888 4.350 0.000 0.000 0.312 258 T C 0.156 174.695 174.700 -0.268 0.000 1.071 258 T CA 1.425 63.306 62.100 -0.363 0.000 1.128 258 T CB 0.845 69.635 68.868 -0.129 0.000 0.984 258 T HN 1.514 nan 8.240 nan 0.000 0.549 259 H N -1.772 117.242 119.070 -0.093 0.000 3.046 259 H HA 0.605 5.161 4.556 0.000 0.000 0.363 259 H C 0.741 176.069 175.328 -0.001 0.000 1.203 259 H CA -0.826 55.184 56.048 -0.063 0.000 1.169 259 H CB 0.814 30.527 29.762 -0.080 0.000 1.851 259 H HN 0.513 nan 8.280 nan 0.000 0.546 260 G N 0.709 109.623 108.800 0.191 0.000 2.430 260 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 260 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 260 G C 0.091 175.109 174.900 0.197 0.000 1.146 260 G CA 0.327 45.519 45.100 0.152 0.000 0.793 260 G HN 0.872 nan 8.290 nan 0.000 0.537 261 S N 0.053 115.848 115.700 0.159 0.000 2.549 261 S HA 0.290 4.760 4.470 0.000 0.000 0.286 261 S C -0.387 174.341 174.600 0.213 0.000 1.314 261 S CA -0.735 57.525 58.200 0.100 0.000 1.062 261 S CB 0.993 64.161 63.200 -0.053 0.000 0.865 261 S HN 0.183 nan 8.310 nan 0.000 0.498 262 F N 3.673 123.665 119.950 0.070 0.000 2.464 262 F HA 0.477 5.004 4.527 0.000 0.000 0.353 262 F C 0.974 176.893 175.800 0.198 0.000 1.191 262 F CA -0.353 57.724 58.000 0.129 0.000 1.147 262 F CB -0.802 38.240 39.000 0.071 0.000 1.294 262 F HN 1.138 nan 8.300 nan 0.000 0.583 263 A N 4.253 126.921 122.820 -0.254 0.000 2.930 263 A HA -0.303 4.017 4.320 0.000 0.000 0.273 263 A C 0.665 178.297 177.584 0.080 0.000 1.435 263 A CA 1.065 52.951 52.037 -0.250 0.000 0.780 263 A CB -2.723 15.654 19.000 -1.039 0.000 1.034 263 A HN 0.941 nan 8.150 nan 0.000 0.562 264 N N -0.128 118.549 118.700 -0.039 0.000 2.273 264 N HA 0.397 5.137 4.740 0.000 0.000 0.231 264 N C 0.533 175.946 175.510 -0.161 0.000 1.134 264 N CA 0.770 53.784 53.050 -0.059 0.000 0.856 264 N CB -0.042 38.374 38.487 -0.119 0.000 1.068 264 N HN 0.898 nan 8.380 nan 0.000 0.510 265 G N 0.018 108.726 108.800 -0.153 0.000 2.938 265 G HA2 0.551 4.511 3.960 0.000 0.000 0.258 265 G HA3 0.551 4.511 3.960 0.000 0.000 0.258 265 G C -0.419 174.470 174.900 -0.018 0.000 1.356 265 G CA -0.931 44.117 45.100 -0.088 0.000 1.052 265 G HN 0.182 nan 8.290 nan 0.000 0.550 266 I N 2.370 122.944 120.570 0.008 0.000 2.270 266 I HA 0.116 4.287 4.170 0.000 0.000 0.300 266 I C -0.554 175.677 176.117 0.191 0.000 1.186 266 I CA -0.259 61.059 61.300 0.030 0.000 1.431 266 I CB -0.694 37.313 38.000 0.013 0.000 1.485 266 I HN 0.114 nan 8.210 nan 0.000 0.650 267 N N 5.644 124.418 118.700 0.124 0.000 2.372 267 N HA 0.285 5.025 4.740 0.000 0.000 0.291 267 N C -1.307 174.361 175.510 0.262 0.000 1.024 267 N CA -0.447 52.740 53.050 0.228 0.000 0.873 267 N CB 2.414 41.028 38.487 0.212 0.000 1.206 267 N HN 0.517 nan 8.380 nan 0.000 0.486 268 W N 3.630 125.038 121.300 0.179 0.000 2.411 268 W HA 0.218 4.878 4.660 0.000 0.000 0.317 268 W C 0.959 177.489 176.519 0.018 0.000 1.030 268 W CA -0.654 56.744 57.345 0.089 0.000 1.239 268 W CB 1.459 30.984 29.460 0.107 0.000 1.304 268 W HN 0.660 nan 8.180 nan 0.000 0.437 269 K N 1.964 122.246 120.400 -0.198 0.000 1.969 269 K HA -0.226 4.095 4.320 0.000 0.000 0.216 269 K C 1.984 178.478 176.600 -0.177 0.000 1.048 269 K CA 2.817 58.892 56.287 -0.354 0.000 0.948 269 K CB -0.350 31.803 32.500 -0.578 0.000 0.726 269 K HN 0.472 nan 8.250 nan 0.000 0.442 270 S N -0.285 115.322 115.700 -0.154 0.000 2.462 270 S HA -0.108 4.362 4.470 0.000 0.000 0.243 270 S C 1.749 176.428 174.600 0.132 0.000 1.003 270 S CA 0.981 59.168 58.200 -0.022 0.000 0.970 270 S CB -0.745 62.439 63.200 -0.026 0.000 0.762 270 S HN 0.524 nan 8.310 nan 0.000 0.510 271 G N 1.935 110.927 108.800 0.321 0.000 2.629 271 G HA2 0.119 4.079 3.960 0.000 0.000 0.213 271 G HA3 0.119 4.079 3.960 0.000 0.000 0.213 271 G C 0.933 175.912 174.900 0.133 0.000 1.425 271 G CA 0.036 45.339 45.100 0.338 0.000 0.929 271 G HN 0.424 nan 8.290 nan 0.000 0.527 272 K N 1.033 121.482 120.400 0.081 0.000 2.514 272 K HA 0.355 4.675 4.320 0.000 0.000 0.207 272 K C 0.793 177.340 176.600 -0.089 0.000 1.035 272 K CA 0.466 56.662 56.287 -0.152 0.000 1.113 272 K CB 0.806 32.985 32.500 -0.535 0.000 0.846 272 K HN 0.743 nan 8.250 nan 0.000 0.491 273 G N 0.981 109.750 108.800 -0.050 0.000 2.725 273 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 273 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 273 G C -0.076 174.795 174.900 -0.050 0.000 1.357 273 G CA -0.566 44.463 45.100 -0.118 0.000 0.866 273 G HN 0.151 nan 8.290 nan 0.000 0.548 274 Y N 1.149 121.473 120.300 0.040 0.000 2.529 274 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 274 Y C 2.228 178.167 175.900 0.065 0.000 1.177 274 Y CA 0.802 58.911 58.100 0.016 0.000 1.305 274 Y CB 0.278 38.748 38.460 0.018 0.000 1.047 274 Y HN 0.439 nan 8.280 nan 0.000 0.522 275 N N -1.281 117.494 118.700 0.124 0.000 2.377 275 N HA 0.006 4.746 4.740 0.000 0.000 0.259 275 N C -1.357 173.792 175.510 -0.602 0.000 1.332 275 N CA 0.130 53.069 53.050 -0.185 0.000 0.877 275 N CB 0.796 39.276 38.487 -0.012 0.000 1.299 275 N HN 0.127 nan 8.380 nan 0.000 0.501 276 Y N 0.807 120.829 120.300 -0.464 0.000 2.433 276 Y HA 0.351 4.901 4.550 0.001 0.000 0.337 276 Y C -1.041 174.730 175.900 -0.215 0.000 1.026 276 Y CA -0.851 57.017 58.100 -0.388 0.000 1.037 276 Y CB 1.751 40.026 38.460 -0.307 0.000 1.245 276 Y HN -0.185 nan 8.280 nan 0.000 0.443 277 S N 5.934 121.376 115.700 -0.431 0.000 2.530 277 S HA 0.475 4.945 4.470 0.000 0.000 0.322 277 S C -1.201 173.312 174.600 -0.145 0.000 1.085 277 S CA -0.390 57.729 58.200 -0.135 0.000 1.096 277 S CB -0.005 63.156 63.200 -0.065 0.000 0.988 277 S HN 0.553 nan 8.310 nan 0.000 0.466 278 Y N 3.169 123.478 120.300 0.015 0.000 2.607 278 Y HA 0.092 4.642 4.550 0.000 0.000 0.348 278 Y C 1.858 177.563 175.900 -0.325 0.000 1.261 278 Y CA 0.408 58.487 58.100 -0.035 0.000 1.480 278 Y CB 0.563 38.969 38.460 -0.088 0.000 1.358 278 Y HN 0.705 nan 8.280 nan 0.000 0.630 279 K N 0.294 120.404 120.400 -0.483 0.000 2.076 279 K HA 0.069 4.389 4.320 0.000 0.000 0.204 279 K C -0.534 175.943 176.600 -0.204 0.000 1.051 279 K CA 0.983 56.777 56.287 -0.823 0.000 0.949 279 K CB 0.134 31.825 32.500 -1.348 0.000 0.726 279 K HN 0.414 nan 8.250 nan 0.000 0.443 280 V N 0.610 120.413 119.914 -0.184 0.000 2.709 280 V HA 0.295 4.415 4.120 0.000 0.000 0.308 280 V C -1.084 174.890 176.094 -0.201 0.000 1.062 280 V CA -0.880 61.328 62.300 -0.153 0.000 0.901 280 V CB 1.655 33.342 31.823 -0.226 0.000 1.003 280 V HN 0.216 nan 8.190 nan 0.000 0.425 281 S N 3.737 119.323 115.700 -0.189 0.000 2.547 281 S HA 0.727 5.197 4.470 0.000 0.000 0.281 281 S C -1.257 173.189 174.600 -0.257 0.000 1.118 281 S CA -0.511 57.536 58.200 -0.255 0.000 0.947 281 S CB 1.745 64.821 63.200 -0.206 0.000 1.053 281 S HN 0.813 nan 8.310 nan 0.000 0.482 282 E N 3.175 123.196 120.200 -0.299 0.000 2.290 282 E HA 0.423 4.774 4.350 0.000 0.000 0.274 282 E C -1.224 175.149 176.600 -0.379 0.000 0.889 282 E CA -0.415 55.788 56.400 -0.328 0.000 0.760 282 E CB 2.083 31.605 29.700 -0.297 0.000 1.206 282 E HN 0.660 nan 8.360 nan 0.000 0.419 283 M N 3.617 122.913 119.600 -0.507 0.000 2.243 283 M HA 0.469 4.949 4.480 0.000 0.000 0.324 283 M C -0.640 175.207 176.300 -0.755 0.000 1.031 283 M CA -0.732 54.176 55.300 -0.655 0.000 0.949 283 M CB 1.567 33.656 32.600 -0.851 0.000 1.615 283 M HN 0.289 nan 8.290 nan 0.000 0.430 284 K N 1.534 121.692 120.400 -0.403 0.000 2.508 284 K HA 0.851 5.171 4.320 0.000 0.000 0.260 284 K C -1.281 175.461 176.600 0.236 0.000 0.949 284 K CA -1.002 55.228 56.287 -0.095 0.000 0.834 284 K CB 2.541 34.972 32.500 -0.116 0.000 1.365 284 K HN 0.578 nan 8.250 nan 0.000 0.437 285 V N -1.599 118.568 119.914 0.422 0.000 2.823 285 V HA 0.750 4.870 4.120 0.000 0.000 0.312 285 V C -0.920 175.350 176.094 0.293 0.000 1.072 285 V CA -0.888 61.665 62.300 0.422 0.000 0.937 285 V CB 1.818 33.796 31.823 0.258 0.000 1.013 285 V HN 0.972 nan 8.190 nan 0.000 0.430 286 R N 3.654 124.175 120.500 0.035 0.000 2.673 286 R HA 0.650 4.990 4.340 0.000 0.000 0.281 286 R C -3.058 173.119 176.300 -0.206 0.000 0.991 286 R CA -2.030 53.861 56.100 -0.348 0.000 0.896 286 R CB 3.090 32.663 30.300 -1.211 0.000 1.201 286 R HN 0.670 nan 8.270 nan 0.000 0.457 287 P HA 0.146 nan 4.420 nan 0.000 0.271 287 P C -1.140 176.088 177.300 -0.120 0.000 1.220 287 P CA -0.025 63.012 63.100 -0.105 0.000 0.768 287 P CB 1.487 33.129 31.700 -0.096 0.000 0.848 288 A N 0.000 122.782 122.820 -0.063 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486