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_D 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 DQDNDLNNGN 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 0.000 177.295 177.300 -0.009 0.000 1.155 72 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 72 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 73 c N 1.157 119.753 118.600 -0.006 0.000 2.607 73 c HA 0.591 5.161 4.570 0.000 0.000 0.350 73 c C -0.419 173.661 174.090 -0.018 0.000 1.101 73 c CA -0.568 55.754 56.329 -0.012 0.000 1.282 73 c CB -0.164 42.347 42.510 0.002 0.000 1.825 73 c HN 0.571 nan 8.230 nan 0.000 0.460 74 L N 4.066 125.270 121.223 -0.032 0.000 2.965 74 L HA 0.468 4.808 4.340 0.000 0.000 0.254 74 L C 1.200 178.042 176.870 -0.047 0.000 1.220 74 L CA 0.527 55.348 54.840 -0.032 0.000 1.023 74 L CB -1.322 40.720 42.059 -0.028 0.000 1.355 74 L HN 0.660 nan 8.230 nan 0.000 0.545 75 T N -0.764 113.744 114.554 -0.076 0.000 3.069 75 T HA 0.663 5.013 4.350 0.000 0.000 0.252 75 T C 0.599 175.219 174.700 -0.132 0.000 1.053 75 T CA 0.604 62.638 62.100 -0.109 0.000 0.964 75 T CB -0.036 68.741 68.868 -0.151 0.000 1.005 75 T HN 0.717 nan 8.240 nan 0.000 0.532 76 G N 1.680 110.429 108.800 -0.085 0.000 2.315 76 G HA2 0.363 4.323 3.960 0.000 0.000 0.294 76 G HA3 0.363 4.323 3.960 0.000 0.000 0.294 76 G C -3.240 171.716 174.900 0.094 0.000 1.300 76 G CA -0.943 44.144 45.100 -0.021 0.000 0.843 76 G HN -0.106 nan 8.290 nan 0.000 0.527 77 P HA 0.172 nan 4.420 nan 0.000 0.265 77 P C 0.205 177.580 177.300 0.124 0.000 1.222 77 P CA 0.125 63.289 63.100 0.106 0.000 0.767 77 P CB 1.305 33.032 31.700 0.046 0.000 0.801 78 R N 1.993 122.523 120.500 0.049 0.000 2.290 78 R HA 0.092 4.432 4.340 0.000 0.000 0.197 78 R C 0.500 176.787 176.300 -0.022 0.000 0.913 78 R CA 0.709 56.831 56.100 0.036 0.000 1.040 78 R CB 0.466 30.779 30.300 0.022 0.000 0.992 78 R HN 0.634 nan 8.270 nan 0.000 0.500 79 T N -5.980 108.541 114.554 -0.055 0.000 2.792 79 T HA 0.132 4.482 4.350 0.000 0.000 0.303 79 T C 0.839 175.464 174.700 -0.124 0.000 1.310 79 T CA -0.976 61.075 62.100 -0.083 0.000 1.007 79 T CB 1.235 70.052 68.868 -0.085 0.000 1.335 79 T HN -0.060 nan 8.240 nan 0.000 0.504 80 c N 0.604 119.121 118.600 -0.138 0.000 2.411 80 c HA 0.005 4.575 4.570 0.000 0.000 0.279 80 c C 2.702 176.671 174.090 -0.201 0.000 1.288 80 c CA 1.282 57.499 56.329 -0.186 0.000 1.764 80 c CB -1.247 41.173 42.510 -0.149 0.000 1.974 80 c HN 1.081 nan 8.230 nan 0.000 0.498 81 K N 1.562 121.850 120.400 -0.186 0.000 2.026 81 K HA -0.135 4.185 4.320 0.000 0.000 0.208 81 K C 1.473 177.979 176.600 -0.157 0.000 1.048 81 K CA 1.911 58.084 56.287 -0.191 0.000 0.929 81 K CB -0.475 31.907 32.500 -0.196 0.000 0.713 81 K HN 0.339 nan 8.250 nan 0.000 0.439 82 D N 0.414 120.735 120.400 -0.131 0.000 2.116 82 D HA -0.190 4.450 4.640 0.000 0.000 0.193 82 D C 1.908 178.136 176.300 -0.119 0.000 0.998 82 D CA 1.415 55.353 54.000 -0.102 0.000 0.836 82 D CB -0.255 40.503 40.800 -0.071 0.000 0.951 82 D HN 0.202 nan 8.370 nan 0.000 0.449 83 L N 0.019 121.139 121.223 -0.172 0.000 2.079 83 L HA -0.189 4.151 4.340 0.000 0.000 0.210 83 L C 2.387 179.143 176.870 -0.190 0.000 1.081 83 L CA 0.481 55.184 54.840 -0.228 0.000 0.752 83 L CB -0.334 41.445 42.059 -0.465 0.000 0.896 83 L HN 0.103 nan 8.230 nan 0.000 0.433 84 L N -0.135 120.951 121.223 -0.230 0.000 2.017 84 L HA -0.230 4.110 4.340 0.000 0.000 0.208 84 L C 2.008 178.711 176.870 -0.278 0.000 1.073 84 L CA 1.926 56.605 54.840 -0.268 0.000 0.745 84 L CB -0.729 41.211 42.059 -0.198 0.000 0.894 84 L HN 0.240 nan 8.230 nan 0.000 0.432 85 D N -0.610 119.687 120.400 -0.171 0.000 2.264 85 D HA -0.113 4.527 4.640 0.000 0.000 0.208 85 D C 1.909 178.137 176.300 -0.120 0.000 0.966 85 D CA 0.628 54.554 54.000 -0.123 0.000 0.864 85 D CB -0.144 40.608 40.800 -0.080 0.000 0.933 85 D HN 0.385 nan 8.370 nan 0.000 0.499 86 R N -0.155 120.278 120.500 -0.111 0.000 2.313 86 R HA 0.124 4.464 4.340 0.000 0.000 0.199 86 R C 1.182 177.385 176.300 -0.162 0.000 0.958 86 R CA 0.607 56.670 56.100 -0.062 0.000 1.047 86 R CB 0.319 30.649 30.300 0.050 0.000 0.955 86 R HN 0.213 nan 8.270 nan 0.000 0.481 87 G N 0.957 109.531 108.800 -0.376 0.000 2.144 87 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 87 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 87 G C -0.511 173.929 174.900 -0.766 0.000 0.988 87 G CA -0.252 44.469 45.100 -0.631 0.000 0.659 87 G HN 0.464 nan 8.290 nan 0.000 0.522 88 H N -0.164 118.576 119.070 -0.550 0.000 3.067 88 H HA 0.504 5.060 4.556 0.000 0.000 0.265 88 H C 0.727 175.815 175.328 -0.400 0.000 1.234 88 H CA -0.199 55.657 56.048 -0.321 0.000 1.452 88 H CB 0.061 29.684 29.762 -0.232 0.000 1.527 88 H HN 0.215 nan 8.280 nan 0.000 0.486 89 F N 1.387 121.381 119.950 0.073 0.000 2.749 89 F HA 0.130 4.657 4.527 0.000 0.000 0.300 89 F C 0.011 175.842 175.800 0.052 0.000 1.103 89 F CA -0.187 57.837 58.000 0.039 0.000 1.342 89 F CB 0.394 39.401 39.000 0.012 0.000 1.098 89 F HN 0.329 nan 8.300 nan 0.000 0.586 90 L N 0.124 121.486 121.223 0.232 0.000 2.289 90 L HA 0.324 4.664 4.340 0.000 0.000 0.285 90 L C 0.591 177.564 176.870 0.171 0.000 1.049 90 L CA -0.525 54.424 54.840 0.182 0.000 0.804 90 L CB 1.071 43.232 42.059 0.170 0.000 1.195 90 L HN -0.174 nan 8.230 nan 0.000 0.428 91 S N 1.593 117.363 115.700 0.117 0.000 2.568 91 S HA 0.660 5.130 4.470 0.000 0.000 0.282 91 S C 0.422 175.086 174.600 0.106 0.000 1.338 91 S CA 0.327 58.578 58.200 0.084 0.000 1.045 91 S CB 0.636 63.860 63.200 0.041 0.000 0.873 91 S HN 0.993 nan 8.310 nan 0.000 0.516 92 G N 0.953 109.798 108.800 0.076 0.000 2.341 92 G HA2 0.264 4.224 3.960 0.000 0.000 0.293 92 G HA3 0.264 4.224 3.960 0.000 0.000 0.293 92 G C -2.222 172.667 174.900 -0.018 0.000 1.298 92 G CA -1.158 43.965 45.100 0.039 0.000 0.868 92 G HN 0.580 nan 8.290 nan 0.000 0.540 93 W N 1.362 122.619 121.300 -0.072 0.000 2.387 93 W HA 0.646 5.306 4.660 0.000 0.000 0.310 93 W C 0.282 176.668 176.519 -0.221 0.000 1.181 93 W CA 0.114 57.400 57.345 -0.098 0.000 1.333 93 W CB 0.613 29.988 29.460 -0.141 0.000 1.286 93 W HN 0.523 nan 8.180 nan 0.000 0.455 94 H N 0.088 119.172 119.070 0.024 0.000 2.710 94 H HA 0.496 5.052 4.556 0.000 0.000 0.361 94 H C 0.030 175.315 175.328 -0.072 0.000 1.175 94 H CA -1.090 54.924 56.048 -0.057 0.000 1.206 94 H CB 1.662 31.318 29.762 -0.178 0.000 1.750 94 H HN 0.115 nan 8.280 nan 0.000 0.553 95 T N 1.595 116.143 114.554 -0.010 0.000 2.767 95 T HA 0.596 4.946 4.350 0.000 0.000 0.284 95 T C -0.060 174.449 174.700 -0.317 0.000 0.973 95 T CA -0.716 61.293 62.100 -0.151 0.000 0.996 95 T CB -0.271 68.493 68.868 -0.173 0.000 0.927 95 T HN 0.557 nan 8.240 nan 0.000 0.456 96 I N 1.530 121.877 120.570 -0.372 0.000 3.237 96 I HA 0.694 4.865 4.170 0.000 0.000 0.308 96 I C -1.522 174.198 176.117 -0.663 0.000 1.093 96 I CA -1.838 59.206 61.300 -0.427 0.000 1.001 96 I CB 1.814 39.705 38.000 -0.181 0.000 1.245 96 I HN 0.548 nan 8.210 nan 0.000 0.485 97 Y N 2.221 122.505 120.300 -0.026 0.000 2.447 97 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 97 Y C -0.117 175.766 175.900 -0.028 0.000 0.976 97 Y CA -0.794 57.292 58.100 -0.023 0.000 1.280 97 Y CB 1.099 39.546 38.460 -0.022 0.000 1.104 97 Y HN 0.370 nan 8.280 nan 0.000 0.486 98 L N 4.441 125.700 121.223 0.060 0.000 2.477 98 L HA -0.054 4.286 4.340 0.000 0.000 0.289 98 L C -1.211 175.676 176.870 0.029 0.000 1.279 98 L CA -0.925 53.927 54.840 0.021 0.000 0.825 98 L CB 0.062 42.122 42.059 0.001 0.000 1.085 98 L HN 0.353 nan 8.230 nan 0.000 0.548 99 P HA -0.192 nan 4.420 nan 0.000 0.217 99 P C 1.034 178.335 177.300 0.001 0.000 1.148 99 P CA 1.188 64.282 63.100 -0.009 0.000 0.828 99 P CB 0.071 31.750 31.700 -0.035 0.000 0.783 100 D N -1.243 119.161 120.400 0.005 0.000 2.170 100 D HA -0.251 4.389 4.640 0.000 0.000 0.193 100 D C 1.085 177.402 176.300 0.029 0.000 1.004 100 D CA 1.514 55.525 54.000 0.019 0.000 0.860 100 D CB -0.707 40.109 40.800 0.027 0.000 0.931 100 D HN 0.137 nan 8.370 nan 0.000 0.448 101 c N -0.879 117.754 118.600 0.054 0.000 4.761 101 c HA -0.201 4.369 4.570 0.000 0.000 0.250 101 c C 0.514 174.683 174.090 0.132 0.000 1.232 101 c CA 0.302 56.675 56.329 0.074 0.000 1.596 101 c CB -2.488 40.024 42.510 0.003 0.000 1.604 101 c HN 0.499 nan 8.230 nan 0.000 0.685 102 R N 1.327 121.900 120.500 0.122 0.000 2.459 102 R HA 0.525 4.865 4.340 0.000 0.000 0.281 102 R C -2.213 174.178 176.300 0.153 0.000 1.050 102 R CA -0.995 55.185 56.100 0.134 0.000 1.055 102 R CB 0.958 31.300 30.300 0.069 0.000 1.045 102 R HN 0.374 nan 8.270 nan 0.000 0.495 103 P HA 0.302 nan 4.420 nan 0.000 0.287 103 P C -1.308 175.936 177.300 -0.093 0.000 1.270 103 P CA -0.453 62.601 63.100 -0.078 0.000 0.844 103 P CB 1.379 33.056 31.700 -0.037 0.000 1.068 104 L N 0.642 121.768 121.223 -0.160 0.000 2.549 104 L HA 0.323 4.663 4.340 0.000 0.000 0.259 104 L C -0.899 175.920 176.870 -0.086 0.000 0.934 104 L CA -0.392 54.395 54.840 -0.087 0.000 0.865 104 L CB 2.582 44.607 42.059 -0.057 0.000 1.352 104 L HN 0.258 nan 8.230 nan 0.000 0.410 105 T N 3.537 118.076 114.554 -0.026 0.000 2.738 105 T HA 0.458 4.808 4.350 0.000 0.000 0.298 105 T C -0.121 174.712 174.700 0.222 0.000 0.962 105 T CA -0.292 61.838 62.100 0.051 0.000 0.972 105 T CB 0.837 69.716 68.868 0.019 0.000 0.928 105 T HN 0.394 nan 8.240 nan 0.000 0.474 106 V N 2.336 122.346 119.914 0.160 0.000 3.103 106 V HA 0.789 4.909 4.120 0.000 0.000 0.318 106 V C -0.525 175.379 176.094 -0.316 0.000 1.114 106 V CA -1.445 60.863 62.300 0.013 0.000 1.020 106 V CB 1.707 33.498 31.823 -0.053 0.000 1.085 106 V HN 0.586 nan 8.190 nan 0.000 0.446 107 L N 2.612 123.335 121.223 -0.833 0.000 2.255 107 L HA 0.598 4.938 4.340 0.000 0.000 0.289 107 L C -0.237 176.391 176.870 -0.403 0.000 1.046 107 L CA 0.114 54.324 54.840 -1.050 0.000 0.816 107 L CB 0.029 41.264 42.059 -1.374 0.000 1.197 107 L HN 0.911 nan 8.230 nan 0.000 0.427 108 c N 3.943 122.399 118.600 -0.241 0.000 2.325 108 c HA 0.317 4.887 4.570 0.000 0.000 0.347 108 c C 0.159 174.203 174.090 -0.077 0.000 1.263 108 c CA -0.719 55.532 56.329 -0.131 0.000 1.806 108 c CB 0.120 42.518 42.510 -0.186 0.000 2.405 108 c HN 0.722 nan 8.230 nan 0.000 0.537 109 D N 4.005 124.401 120.400 -0.007 0.000 2.411 109 D HA 0.216 4.856 4.640 0.000 0.000 0.225 109 D C 0.563 176.919 176.300 0.094 0.000 1.156 109 D CA -0.247 53.778 54.000 0.043 0.000 0.874 109 D CB 0.652 41.489 40.800 0.061 0.000 1.034 109 D HN 0.356 nan 8.370 nan 0.000 0.502 110 M N 2.349 121.982 119.600 0.055 0.000 2.428 110 M HA 0.084 4.564 4.480 0.000 0.000 0.239 110 M C 0.756 177.111 176.300 0.090 0.000 1.121 110 M CA 0.112 55.447 55.300 0.058 0.000 1.019 110 M CB 0.008 32.634 32.600 0.044 0.000 1.485 110 M HN 0.300 nan 8.290 nan 0.000 0.484 111 D N 0.215 120.665 120.400 0.082 0.000 2.431 111 D HA 0.047 4.688 4.640 0.000 0.000 0.227 111 D C -0.098 176.226 176.300 0.040 0.000 1.030 111 D CA 0.796 54.828 54.000 0.055 0.000 0.897 111 D CB 0.773 41.590 40.800 0.029 0.000 1.058 111 D HN 0.057 nan 8.370 nan 0.000 0.500 112 T N 0.947 115.538 114.554 0.062 0.000 2.856 112 T HA 0.162 4.512 4.350 0.000 0.000 0.292 112 T C -0.404 174.379 174.700 0.138 0.000 0.980 112 T CA -0.325 61.782 62.100 0.013 0.000 1.091 112 T CB 1.191 69.993 68.868 -0.109 0.000 0.936 112 T HN 0.050 nan 8.240 nan 0.000 0.503 113 D N 1.721 122.149 120.400 0.046 0.000 2.810 113 D HA -0.206 4.434 4.640 0.000 0.000 0.224 113 D C 1.290 177.710 176.300 0.200 0.000 1.222 113 D CA 1.936 55.999 54.000 0.105 0.000 0.698 113 D CB -1.268 39.605 40.800 0.122 0.000 0.961 113 D HN 1.108 nan 8.370 nan 0.000 0.403 114 G N -0.675 108.180 108.800 0.092 0.000 2.284 114 G HA2 0.032 3.992 3.960 0.000 0.000 0.247 114 G HA3 0.032 3.992 3.960 0.000 0.000 0.247 114 G C 1.420 176.335 174.900 0.024 0.000 1.012 114 G CA 0.728 45.852 45.100 0.039 0.000 0.618 114 G HN 1.921 nan 8.290 nan 0.000 0.521 115 G N -1.148 107.711 108.800 0.098 0.000 2.796 115 G HA2 0.464 4.424 3.960 0.000 0.000 0.571 115 G HA3 0.464 4.424 3.960 0.000 0.000 0.571 115 G C 1.414 176.207 174.900 -0.179 0.000 1.370 115 G CA 1.252 46.391 45.100 0.064 0.000 0.856 115 G HN 2.586 nan 8.290 nan 0.000 0.538 116 G N -2.308 106.400 108.800 -0.154 0.000 2.132 116 G HA2 -0.141 3.819 3.960 0.000 0.000 0.234 116 G HA3 -0.141 3.819 3.960 0.000 0.000 0.234 116 G C 0.350 175.061 174.900 -0.314 0.000 0.989 116 G CA 0.890 45.829 45.100 -0.269 0.000 0.676 116 G HN 1.517 nan 8.290 nan 0.000 0.522 117 W N 0.655 121.902 121.300 -0.087 0.000 2.315 117 W HA 0.602 5.262 4.660 0.000 0.000 0.316 117 W C 0.582 177.043 176.519 -0.096 0.000 1.211 117 W CA -0.335 56.962 57.345 -0.080 0.000 1.201 117 W CB 1.181 30.592 29.460 -0.081 0.000 1.184 117 W HN 0.032 nan 8.180 nan 0.000 0.544 118 T N 2.974 117.636 114.554 0.180 0.000 2.749 118 T HA 0.362 4.712 4.350 0.000 0.000 0.287 118 T C -0.411 174.355 174.700 0.110 0.000 0.970 118 T CA -0.611 61.537 62.100 0.080 0.000 0.980 118 T CB 0.679 69.573 68.868 0.044 0.000 0.924 118 T HN 0.079 nan 8.240 nan 0.000 0.456 119 V N 5.719 125.642 119.914 0.015 0.000 2.383 119 V HA 0.288 4.408 4.120 0.000 0.000 0.275 119 V C 0.484 176.602 176.094 0.038 0.000 1.036 119 V CA -0.474 61.797 62.300 -0.050 0.000 0.889 119 V CB 0.231 32.005 31.823 -0.081 0.000 0.985 119 V HN 0.981 nan 8.190 nan 0.000 0.459 120 F N 1.408 121.288 119.950 -0.116 0.000 2.704 120 F HA 0.505 5.032 4.527 0.000 0.000 0.304 120 F C 0.511 176.074 175.800 -0.395 0.000 1.094 120 F CA -0.108 57.776 58.000 -0.194 0.000 1.275 120 F CB 0.408 39.202 39.000 -0.343 0.000 1.073 120 F HN 0.434 nan 8.300 nan 0.000 0.586 121 Q N 1.856 121.133 119.800 -0.873 0.000 2.309 121 Q HA 0.452 4.792 4.340 0.000 0.000 0.273 121 Q C -1.750 173.820 176.000 -0.716 0.000 1.040 121 Q CA -0.539 54.854 55.803 -0.682 0.000 0.834 121 Q CB 2.909 31.440 28.738 -0.344 0.000 1.345 121 Q HN 0.544 nan 8.270 nan 0.000 0.414 122 R N 2.513 122.577 120.500 -0.726 0.000 2.533 122 R HA 0.522 4.862 4.340 0.000 0.000 0.288 122 R C -1.374 174.807 176.300 -0.198 0.000 1.039 122 R CA -0.502 55.317 56.100 -0.468 0.000 0.909 122 R CB 1.122 31.107 30.300 -0.524 0.000 1.195 122 R HN 0.432 nan 8.270 nan 0.000 0.438 123 R N 3.652 124.064 120.500 -0.146 0.000 2.480 123 R HA 0.377 4.717 4.340 0.000 0.000 0.306 123 R C -0.546 175.780 176.300 0.042 0.000 0.958 123 R CA -0.611 55.455 56.100 -0.058 0.000 0.861 123 R CB 1.885 32.131 30.300 -0.090 0.000 1.171 123 R HN 0.516 nan 8.270 nan 0.000 0.445 124 V N 1.336 121.304 119.914 0.090 0.000 3.305 124 V HA 0.010 4.130 4.120 0.000 0.000 0.247 124 V C 0.018 176.166 176.094 0.090 0.000 1.426 124 V CA 1.321 63.674 62.300 0.088 0.000 1.162 124 V CB 0.630 32.494 31.823 0.069 0.000 0.961 124 V HN 0.846 nan 8.190 nan 0.000 0.449 125 D N -1.890 118.444 120.400 -0.111 0.000 2.412 125 D HA 0.206 4.846 4.640 0.000 0.000 0.326 125 D C 1.367 177.111 176.300 -0.927 0.000 1.209 125 D CA 0.878 54.686 54.000 -0.320 0.000 0.876 125 D CB 0.198 40.942 40.800 -0.094 0.000 1.344 125 D HN 0.634 nan 8.370 nan 0.000 0.503 126 G N 0.916 109.107 108.800 -1.015 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 1.240 176.003 174.900 -0.229 0.000 0.983 126 G CA 1.277 45.911 45.100 -0.778 0.000 0.676 126 G HN 0.944 nan 8.290 nan 0.000 0.528 127 S N -1.764 113.858 115.700 -0.130 0.000 2.419 127 S HA 0.249 4.719 4.470 0.000 0.000 0.233 127 S C 1.022 175.667 174.600 0.075 0.000 1.016 127 S CA 1.296 59.490 58.200 -0.008 0.000 0.974 127 S CB 0.239 63.449 63.200 0.017 0.000 0.786 127 S HN 1.004 nan 8.310 nan 0.000 0.492 128 V N 2.196 122.211 119.914 0.168 0.000 2.581 128 V HA 0.434 4.554 4.120 0.000 0.000 0.303 128 V C -0.537 175.752 176.094 0.325 0.000 1.041 128 V CA -0.990 61.452 62.300 0.237 0.000 0.907 128 V CB 1.685 33.688 31.823 0.301 0.000 0.994 128 V HN 0.282 nan 8.190 nan 0.000 0.442 129 D N 2.053 122.566 120.400 0.187 0.000 2.317 129 D HA 0.247 4.887 4.640 0.000 0.000 0.252 129 D C 0.010 176.382 176.300 0.121 0.000 1.174 129 D CA 0.030 54.142 54.000 0.185 0.000 0.866 129 D CB 0.861 41.706 40.800 0.075 0.000 1.127 129 D HN 0.352 nan 8.370 nan 0.000 0.467 130 F N 2.576 122.632 119.950 0.177 0.000 2.695 130 F HA 0.126 4.653 4.527 0.000 0.000 0.303 130 F C 0.435 176.395 175.800 0.267 0.000 1.091 130 F CA -0.411 57.739 58.000 0.251 0.000 1.300 130 F CB -0.057 39.167 39.000 0.373 0.000 1.071 130 F HN 0.411 nan 8.300 nan 0.000 0.578 131 Y N 3.223 123.623 120.300 0.167 0.000 2.667 131 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 131 Y C 0.151 176.076 175.900 0.041 0.000 1.303 131 Y CA -0.899 57.273 58.100 0.120 0.000 1.769 131 Y CB -0.762 37.750 38.460 0.086 0.000 1.804 131 Y HN -0.182 nan 8.280 nan 0.000 0.451 132 R N 1.426 121.911 120.500 -0.026 0.000 2.832 132 R HA 0.269 4.609 4.340 0.000 0.000 0.271 132 R C -0.130 176.161 176.300 -0.015 0.000 0.996 132 R CA -0.859 55.147 56.100 -0.157 0.000 0.977 132 R CB 0.742 30.753 30.300 -0.482 0.000 1.168 132 R HN 0.544 nan 8.270 nan 0.000 0.482 133 D N -0.381 119.999 120.400 -0.034 0.000 2.380 133 D HA -0.085 4.555 4.640 0.000 0.000 0.254 133 D C 0.970 177.412 176.300 0.237 0.000 1.288 133 D CA -0.441 53.605 54.000 0.076 0.000 1.008 133 D CB 0.546 41.379 40.800 0.055 0.000 1.099 133 D HN 0.502 nan 8.370 nan 0.000 0.537 134 W N 0.045 121.404 121.300 0.098 0.000 2.354 134 W HA -0.203 4.457 4.660 0.000 0.000 0.315 134 W C 2.011 178.653 176.519 0.205 0.000 1.206 134 W CA 1.939 59.390 57.345 0.177 0.000 1.290 134 W CB -0.471 29.070 29.460 0.135 0.000 1.152 134 W HN 0.511 nan 8.180 nan 0.000 0.489 135 A N 0.283 123.283 122.820 0.300 0.000 1.978 135 A HA -0.214 4.106 4.320 0.000 0.000 0.220 135 A C 1.874 179.515 177.584 0.095 0.000 1.170 135 A CA 2.525 54.674 52.037 0.186 0.000 0.636 135 A CB -1.140 17.960 19.000 0.167 0.000 0.810 135 A HN 0.337 nan 8.150 nan 0.000 0.448 136 T N -1.945 112.653 114.554 0.074 0.000 2.851 136 T HA -0.052 4.299 4.350 0.000 0.000 0.262 136 T C 1.686 176.434 174.700 0.081 0.000 1.043 136 T CA 1.348 63.458 62.100 0.017 0.000 1.140 136 T CB -0.374 68.401 68.868 -0.156 0.000 0.872 136 T HN 0.529 nan 8.240 nan 0.000 0.446 137 Y N 1.583 121.885 120.300 0.003 0.000 2.352 137 Y HA 0.028 4.578 4.550 0.000 0.000 0.292 137 Y C 2.481 178.313 175.900 -0.113 0.000 1.136 137 Y CA 0.854 58.935 58.100 -0.031 0.000 1.227 137 Y CB -0.073 38.269 38.460 -0.196 0.000 0.991 137 Y HN 0.082 nan 8.280 nan 0.000 0.545 138 K N 0.756 121.112 120.400 -0.074 0.000 2.032 138 K HA -0.269 4.051 4.320 0.000 0.000 0.209 138 K C 1.856 178.452 176.600 -0.007 0.000 1.048 138 K CA 2.118 58.338 56.287 -0.112 0.000 0.927 138 K CB -0.119 32.380 32.500 -0.002 0.000 0.712 138 K HN 0.526 nan 8.250 nan 0.000 0.441 139 Q N -0.738 119.098 119.800 0.060 0.000 2.384 139 Q HA 0.191 4.531 4.340 0.000 0.000 0.207 139 Q C 0.302 176.352 176.000 0.084 0.000 0.904 139 Q CA 0.294 56.138 55.803 0.067 0.000 0.933 139 Q CB 0.743 29.522 28.738 0.070 0.000 1.077 139 Q HN 0.301 nan 8.270 nan 0.000 0.522 140 G N 1.206 110.097 108.800 0.151 0.000 2.690 140 G HA2 -0.019 3.942 3.960 0.000 0.000 0.686 140 G HA3 -0.019 3.942 3.960 0.000 0.000 0.686 140 G C -0.637 174.361 174.900 0.163 0.000 1.277 140 G CA -0.421 44.754 45.100 0.125 0.000 0.799 140 G HN 0.638 nan 8.290 nan 0.000 0.613 141 F N -1.443 118.509 119.950 0.005 0.000 2.770 141 F HA 0.870 5.397 4.527 0.000 0.000 0.313 141 F C 0.602 176.388 175.800 -0.024 0.000 1.154 141 F CA 0.075 58.031 58.000 -0.072 0.000 0.923 141 F CB 1.076 39.955 39.000 -0.202 0.000 1.301 141 F HN 2.524 nan 8.300 nan 0.000 0.449 142 G N 0.700 109.618 108.800 0.197 0.000 2.396 142 G HA2 0.405 4.365 3.960 0.000 0.000 0.254 142 G HA3 0.405 4.365 3.960 0.000 0.000 0.254 142 G C -1.448 173.504 174.900 0.087 0.000 1.248 142 G CA -0.438 44.757 45.100 0.159 0.000 1.033 142 G HN 1.787 nan 8.290 nan 0.000 0.502 143 S N -1.061 114.711 115.700 0.120 0.000 2.557 143 S HA 0.596 5.067 4.470 0.000 0.000 0.291 143 S C 1.254 175.835 174.600 -0.032 0.000 1.116 143 S CA -0.010 58.193 58.200 0.005 0.000 0.992 143 S CB 1.575 64.795 63.200 0.033 0.000 1.028 143 S HN 0.768 nan 8.310 nan 0.000 0.484 144 R N 2.267 122.554 120.500 -0.354 0.000 2.200 144 R HA -0.052 4.288 4.340 0.000 0.000 0.234 144 R C 0.912 177.179 176.300 -0.056 0.000 1.127 144 R CA 0.925 56.665 56.100 -0.601 0.000 0.989 144 R CB -0.326 29.122 30.300 -1.419 0.000 0.869 144 R HN 0.502 nan 8.270 nan 0.000 0.459 145 L N -1.009 120.194 121.223 -0.034 0.000 2.552 145 L HA 0.064 4.404 4.340 0.000 0.000 0.227 145 L C 1.344 178.306 176.870 0.154 0.000 1.146 145 L CA 1.168 56.045 54.840 0.062 0.000 0.858 145 L CB -0.122 41.943 42.059 0.010 0.000 0.969 145 L HN 0.269 nan 8.230 nan 0.000 0.451 146 G N -1.975 106.963 108.800 0.230 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 -0.672 174.454 174.900 0.377 0.000 1.223 146 G CA -0.495 44.757 45.100 0.252 0.000 1.394 146 G HN 0.126 nan 8.290 nan 0.000 0.709 147 E N 0.181 120.578 120.200 0.329 0.000 2.319 147 E HA 0.569 4.919 4.350 0.000 0.000 0.268 147 E C -1.006 175.899 176.600 0.509 0.000 1.050 147 E CA -0.199 56.426 56.400 0.376 0.000 0.878 147 E CB 1.549 31.502 29.700 0.421 0.000 1.066 147 E HN 0.500 nan 8.360 nan 0.000 0.406 148 F N -1.300 118.847 119.950 0.328 0.000 2.799 148 F HA 0.449 4.976 4.527 0.000 0.000 0.316 148 F C -2.106 173.728 175.800 0.056 0.000 1.155 148 F CA -1.297 56.743 58.000 0.066 0.000 0.916 148 F CB 1.108 40.151 39.000 0.072 0.000 1.294 148 F HN 0.521 nan 8.300 nan 0.000 0.447 149 W N 5.670 126.677 121.300 -0.489 0.000 2.619 149 W HA 0.392 5.052 4.660 0.000 0.000 0.327 149 W C -0.403 176.030 176.519 -0.144 0.000 1.027 149 W CA -0.923 56.185 57.345 -0.396 0.000 1.233 149 W CB 2.108 31.067 29.460 -0.835 0.000 1.370 149 W HN 0.875 nan 8.180 nan 0.000 0.453 150 L N 4.643 125.736 121.223 -0.216 0.000 2.191 150 L HA 0.016 4.356 4.340 0.000 0.000 0.212 150 L C 0.962 177.756 176.870 -0.127 0.000 1.103 150 L CA 2.176 56.973 54.840 -0.071 0.000 0.769 150 L CB -0.448 41.584 42.059 -0.045 0.000 0.908 150 L HN 0.748 nan 8.230 nan 0.000 0.438 151 G N -0.893 107.780 108.800 -0.211 0.000 3.069 151 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 151 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 151 G C -0.003 174.850 174.900 -0.077 0.000 1.161 151 G CA -0.225 44.907 45.100 0.054 0.000 0.804 151 G HN 0.090 nan 8.290 nan 0.000 0.608 152 N N 0.719 119.354 118.700 -0.109 0.000 2.166 152 N HA -0.078 4.662 4.740 0.000 0.000 0.186 152 N C 1.664 176.890 175.510 -0.474 0.000 1.019 152 N CA 1.513 54.228 53.050 -0.560 0.000 0.856 152 N CB -0.070 37.514 38.487 -1.505 0.000 0.993 152 N HN 0.647 nan 8.380 nan 0.000 0.426 153 D N 1.027 121.284 120.400 -0.239 0.000 2.084 153 D HA -0.086 4.554 4.640 0.000 0.000 0.194 153 D C 1.541 177.859 176.300 0.031 0.000 0.990 153 D CA 0.832 54.852 54.000 0.032 0.000 0.826 153 D CB -0.425 40.428 40.800 0.089 0.000 0.971 153 D HN 0.208 nan 8.370 nan 0.000 0.453 154 N N 0.778 119.460 118.700 -0.030 0.000 2.061 154 N HA -0.130 4.610 4.740 0.000 0.000 0.193 154 N C 2.164 177.627 175.510 -0.078 0.000 1.030 154 N CA 0.581 53.605 53.050 -0.044 0.000 0.856 154 N CB -0.430 38.025 38.487 -0.052 0.000 1.023 154 N HN 0.305 nan 8.380 nan 0.000 0.424 155 I N 0.606 121.092 120.570 -0.141 0.000 2.208 155 I HA -0.289 3.881 4.170 0.000 0.000 0.245 155 I C 2.480 178.548 176.117 -0.083 0.000 1.097 155 I CA 1.156 62.339 61.300 -0.196 0.000 1.363 155 I CB -0.451 37.341 38.000 -0.346 0.000 1.051 155 I HN 0.336 nan 8.210 nan 0.000 0.413 156 H N 1.464 120.472 119.070 -0.103 0.000 2.290 156 H HA -0.211 4.345 4.556 0.000 0.000 0.298 156 H C 2.298 177.608 175.328 -0.030 0.000 1.087 156 H CA 1.745 57.772 56.048 -0.035 0.000 1.291 156 H CB 0.164 29.966 29.762 0.067 0.000 1.369 156 H HN 0.329 nan 8.280 nan 0.000 0.492 157 A N 1.711 124.422 122.820 -0.181 0.000 1.927 157 A HA -0.174 4.146 4.320 0.000 0.000 0.220 157 A C 2.791 180.270 177.584 -0.175 0.000 1.185 157 A CA 1.646 53.554 52.037 -0.216 0.000 0.639 157 A CB -0.883 18.072 19.000 -0.076 0.000 0.820 157 A HN 0.442 nan 8.150 nan 0.000 0.451 158 L N -1.724 119.428 121.223 -0.120 0.000 1.950 158 L HA -0.143 4.197 4.340 0.000 0.000 0.210 158 L C 2.914 179.733 176.870 -0.086 0.000 1.079 158 L CA 2.051 56.841 54.840 -0.083 0.000 0.754 158 L CB -1.146 40.879 42.059 -0.056 0.000 0.889 158 L HN 0.525 nan 8.230 nan 0.000 0.433 159 T N -0.037 114.473 114.554 -0.074 0.000 2.570 159 T HA -0.212 4.138 4.350 0.000 0.000 0.266 159 T C 0.987 175.626 174.700 -0.101 0.000 1.071 159 T CA 1.029 63.098 62.100 -0.053 0.000 1.172 159 T CB -0.424 68.410 68.868 -0.057 0.000 0.864 159 T HN 0.468 nan 8.240 nan 0.000 0.421 160 A N 1.097 123.808 122.820 -0.182 0.000 1.910 160 A HA 0.155 4.475 4.320 0.000 0.000 0.339 160 A C 0.767 178.280 177.584 -0.118 0.000 0.767 160 A CA 1.576 53.474 52.037 -0.232 0.000 1.520 160 A CB -2.159 16.572 19.000 -0.449 0.000 0.618 160 A HN 1.784 nan 8.150 nan 0.000 0.216 161 Q N 1.341 121.099 119.800 -0.070 0.000 2.296 161 Q HA 0.100 4.440 4.340 0.000 0.000 0.341 161 Q C 1.309 177.285 176.000 -0.040 0.000 1.174 161 Q CA 2.128 57.904 55.803 -0.044 0.000 1.126 161 Q CB -1.880 nan 28.738 nan 0.000 1.277 161 Q HN 2.491 nan 8.270 nan 0.000 0.293 162 G N -0.001 108.778 108.800 -0.036 0.000 3.979 162 G HA2 0.362 4.322 3.960 0.000 0.000 0.287 162 G HA3 0.362 4.322 3.960 0.000 0.000 0.287 162 G C 0.536 175.426 174.900 -0.017 0.000 1.011 162 G CA 0.796 45.879 45.100 -0.028 0.000 0.818 162 G HN 1.484 nan 8.290 nan 0.000 0.470 163 T N 1.834 116.381 114.554 -0.013 0.000 3.213 163 T HA -0.205 4.145 4.350 0.000 0.000 0.427 163 T C 0.980 175.695 174.700 0.024 0.000 0.772 163 T CA 0.841 62.942 62.100 0.003 0.000 2.150 163 T CB -1.632 67.237 68.868 0.001 0.000 1.655 163 T HN 0.853 nan 8.240 nan 0.000 0.584 164 S N 2.031 117.757 115.700 0.043 0.000 2.610 164 S HA 0.512 4.983 4.470 0.000 0.000 0.273 164 S C 0.132 174.815 174.600 0.138 0.000 1.274 164 S CA -1.149 57.088 58.200 0.063 0.000 1.023 164 S CB 1.462 64.698 63.200 0.060 0.000 0.962 164 S HN 0.608 nan 8.310 nan 0.000 0.523 165 E N -0.046 120.234 120.200 0.135 0.000 2.408 165 E HA 0.224 4.574 4.350 0.000 0.000 0.259 165 E C -0.785 176.025 176.600 0.350 0.000 1.110 165 E CA -0.388 56.151 56.400 0.233 0.000 0.929 165 E CB 0.496 30.328 29.700 0.220 0.000 0.971 165 E HN 0.463 nan 8.360 nan 0.000 0.438 166 L N 2.252 123.685 121.223 0.349 0.000 2.346 166 L HA 0.433 4.773 4.340 0.000 0.000 0.276 166 L C -0.850 176.136 176.870 0.194 0.000 1.006 166 L CA -0.323 54.657 54.840 0.233 0.000 0.817 166 L CB 1.540 43.671 42.059 0.119 0.000 1.272 166 L HN 0.462 nan 8.230 nan 0.000 0.421 167 R N 2.416 122.862 120.500 -0.090 0.000 2.750 167 R HA 0.789 5.129 4.340 0.000 0.000 0.281 167 R C -1.346 174.770 176.300 -0.306 0.000 0.972 167 R CA -0.403 55.500 56.100 -0.328 0.000 0.912 167 R CB 1.945 31.625 30.300 -1.033 0.000 1.187 167 R HN 0.772 nan 8.270 nan 0.000 0.464 168 T N 2.354 116.768 114.554 -0.234 0.000 2.863 168 T HA 0.381 4.731 4.350 0.000 0.000 0.285 168 T C -1.474 173.024 174.700 -0.337 0.000 1.009 168 T CA -0.677 61.248 62.100 -0.292 0.000 0.989 168 T CB 1.626 70.319 68.868 -0.292 0.000 1.004 168 T HN 0.566 nan 8.240 nan 0.000 0.455 169 D N 1.387 121.578 120.400 -0.349 0.000 2.457 169 D HA 0.737 5.377 4.640 0.000 0.000 0.240 169 D C -0.854 175.222 176.300 -0.373 0.000 1.041 169 D CA -0.483 53.339 54.000 -0.298 0.000 0.861 169 D CB 1.657 42.319 40.800 -0.230 0.000 1.394 169 D HN 0.231 nan 8.370 nan 0.000 0.473 170 L N 1.094 122.069 121.223 -0.413 0.000 2.445 170 L HA 0.686 5.026 4.340 0.000 0.000 0.262 170 L C -1.425 175.158 176.870 -0.478 0.000 0.974 170 L CA -1.020 53.407 54.840 -0.689 0.000 0.822 170 L CB 2.372 43.741 42.059 -1.149 0.000 1.339 170 L HN 0.148 nan 8.230 nan 0.000 0.409 171 V N 1.870 121.600 119.914 -0.307 0.000 2.567 171 V HA 0.193 4.313 4.120 0.000 0.000 0.298 171 V C -0.654 175.608 176.094 0.280 0.000 1.047 171 V CA -0.905 61.384 62.300 -0.019 0.000 0.880 171 V CB 2.020 33.719 31.823 -0.207 0.000 1.009 171 V HN 0.874 nan 8.190 nan 0.000 0.429 172 D N 3.426 123.964 120.400 0.230 0.000 2.341 172 D HA -0.122 4.518 4.640 0.000 0.000 0.233 172 D C 0.711 177.038 176.300 0.046 0.000 1.270 172 D CA 0.309 54.367 54.000 0.097 0.000 0.883 172 D CB 0.716 41.491 40.800 -0.042 0.000 1.207 172 D HN 0.373 nan 8.370 nan 0.000 0.471 173 F N -0.073 120.020 119.950 0.238 0.000 2.748 173 F HA 0.061 4.589 4.527 0.000 0.000 0.299 173 F C 1.802 177.639 175.800 0.062 0.000 1.154 173 F CA 0.202 58.274 58.000 0.121 0.000 1.446 173 F CB 0.165 39.215 39.000 0.082 0.000 1.112 173 F HN 0.317 nan 8.300 nan 0.000 0.584 174 E N -0.300 120.002 120.200 0.169 0.000 4.337 174 E HA 0.008 4.358 4.350 0.000 0.000 0.516 174 E C -0.158 176.427 176.600 -0.024 0.000 0.822 174 E CA 0.012 56.454 56.400 0.070 0.000 3.237 174 E CB 0.129 29.854 29.700 0.041 0.000 2.124 174 E HN -0.065 nan 8.360 nan 0.000 0.580 175 D N -0.188 120.168 120.400 -0.074 0.000 2.788 175 D HA 0.205 4.845 4.640 0.000 0.000 0.289 175 D C -0.874 175.205 176.300 -0.367 0.000 1.340 175 D CA -0.138 53.739 54.000 -0.206 0.000 0.831 175 D CB 0.003 40.747 40.800 -0.094 0.000 1.103 175 D HN 0.143 nan 8.370 nan 0.000 0.476 176 N N 0.383 118.915 118.700 -0.280 0.000 2.250 176 N HA 0.272 5.012 4.740 0.000 0.000 0.256 176 N C -0.686 174.479 175.510 -0.575 0.000 1.302 176 N CA 0.429 53.343 53.050 -0.227 0.000 0.894 176 N CB 0.321 38.768 38.487 -0.066 0.000 1.067 176 N HN 0.080 nan 8.380 nan 0.000 0.487 177 Y N -1.812 118.501 120.300 0.022 0.000 2.624 177 Y HA 0.402 4.952 4.550 0.000 0.000 0.334 177 Y C -0.737 175.185 175.900 0.037 0.000 1.155 177 Y CA -0.793 57.309 58.100 0.003 0.000 1.046 177 Y CB 1.699 40.148 38.460 -0.019 0.000 1.316 177 Y HN 0.270 nan 8.280 nan 0.000 0.457 178 Q N 1.804 121.706 119.800 0.170 0.000 2.391 178 Q HA 0.643 4.983 4.340 0.000 0.000 0.279 178 Q C -1.745 174.324 176.000 0.115 0.000 1.028 178 Q CA -0.904 54.962 55.803 0.105 0.000 0.836 178 Q CB 3.212 31.867 28.738 -0.138 0.000 1.414 178 Q HN 0.505 nan 8.270 nan 0.000 0.397 179 F N -1.150 118.681 119.950 -0.198 0.000 2.726 179 F HA 0.976 5.503 4.527 0.000 0.000 0.324 179 F C -1.160 174.521 175.800 -0.199 0.000 1.140 179 F CA -1.301 56.560 58.000 -0.232 0.000 0.964 179 F CB 1.354 40.241 39.000 -0.188 0.000 1.399 179 F HN 0.510 nan 8.300 nan 0.000 0.491 180 A N 1.258 123.985 122.820 -0.156 0.000 2.249 180 A HA 0.338 4.658 4.320 0.000 0.000 0.238 180 A C -0.946 176.428 177.584 -0.351 0.000 1.638 180 A CA -0.888 51.012 52.037 -0.228 0.000 1.716 180 A CB -0.853 18.164 19.000 0.028 0.000 0.959 180 A HN 0.717 nan 8.150 nan 0.000 0.901 181 K N 0.111 120.278 120.400 -0.389 0.000 2.380 181 K HA 0.412 4.732 4.320 0.000 0.000 0.267 181 K C -1.005 175.245 176.600 -0.585 0.000 0.990 181 K CA 0.780 56.902 56.287 -0.275 0.000 0.946 181 K CB 0.328 32.763 32.500 -0.108 0.000 0.937 181 K HN 0.496 nan 8.250 nan 0.000 0.491 182 Y N 0.880 121.159 120.300 -0.035 0.000 2.373 182 Y HA 0.228 4.778 4.550 0.000 0.000 0.336 182 Y C 0.924 176.862 175.900 0.063 0.000 0.979 182 Y CA -0.937 57.171 58.100 0.014 0.000 1.080 182 Y CB 1.583 40.119 38.460 0.127 0.000 1.190 182 Y HN 0.453 nan 8.280 nan 0.000 0.446 183 R N 1.137 121.731 120.500 0.157 0.000 2.178 183 R HA -0.189 4.151 4.340 0.000 0.000 0.257 183 R C 0.271 176.657 176.300 0.143 0.000 1.163 183 R CA 1.811 57.983 56.100 0.121 0.000 0.981 183 R CB -0.296 30.060 30.300 0.094 0.000 0.878 183 R HN 0.726 nan 8.270 nan 0.000 0.454 184 S N -2.590 113.225 115.700 0.190 0.000 2.567 184 S HA 0.551 5.021 4.470 0.000 0.000 0.270 184 S C -1.337 173.393 174.600 0.217 0.000 1.152 184 S CA -1.032 57.268 58.200 0.166 0.000 0.835 184 S CB 1.871 65.121 63.200 0.084 0.000 1.115 184 S HN 0.136 nan 8.310 nan 0.000 0.459 185 F N 1.274 121.224 119.950 0.001 0.000 2.623 185 F HA 0.764 5.291 4.527 0.000 0.000 0.323 185 F C -1.228 174.518 175.800 -0.091 0.000 1.158 185 F CA -0.244 57.717 58.000 -0.066 0.000 1.030 185 F CB 1.463 40.443 39.000 -0.033 0.000 1.280 185 F HN 1.035 nan 8.300 nan 0.000 0.474 186 K N 5.630 125.492 120.400 -0.896 0.000 2.542 186 K HA 0.716 5.036 4.320 0.000 0.000 0.259 186 K C -2.118 174.041 176.600 -0.735 0.000 0.932 186 K CA -0.865 55.052 56.287 -0.618 0.000 0.820 186 K CB 2.364 34.707 32.500 -0.262 0.000 1.345 186 K HN 0.683 nan 8.250 nan 0.000 0.432 187 V N 1.159 120.817 119.914 -0.427 0.000 2.540 187 V HA 0.877 4.997 4.120 0.000 0.000 0.302 187 V C -0.069 176.060 176.094 0.058 0.000 1.035 187 V CA -0.355 61.824 62.300 -0.202 0.000 0.873 187 V CB 1.158 32.929 31.823 -0.086 0.000 0.992 187 V HN 0.979 nan 8.190 nan 0.000 0.428 188 A N 4.620 127.441 122.820 0.002 0.000 2.364 188 A HA 0.396 4.716 4.320 0.000 0.000 0.258 188 A C 0.505 177.875 177.584 -0.358 0.000 1.131 188 A CA 0.353 52.336 52.037 -0.091 0.000 0.800 188 A CB -0.070 18.889 19.000 -0.069 0.000 1.086 188 A HN 1.201 nan 8.150 nan 0.000 0.508 189 D N -1.220 118.772 120.400 -0.679 0.000 2.478 189 D HA 0.044 4.684 4.640 0.000 0.000 0.269 189 D C 0.714 176.782 176.300 -0.388 0.000 1.232 189 D CA 0.024 53.642 54.000 -0.636 0.000 1.059 189 D CB 0.549 41.034 40.800 -0.526 0.000 1.104 189 D HN 0.681 nan 8.370 nan 0.000 0.566 190 E N -0.292 119.668 120.200 -0.401 0.000 2.118 190 E HA -0.202 4.148 4.350 0.000 0.000 0.195 190 E C 2.053 178.478 176.600 -0.292 0.000 0.992 190 E CA 1.333 57.327 56.400 -0.677 0.000 0.804 190 E CB -0.345 29.237 29.700 -0.197 0.000 0.741 190 E HN 0.555 nan 8.360 nan 0.000 0.458 191 A N 0.869 123.594 122.820 -0.159 0.000 1.986 191 A HA -0.197 4.123 4.320 0.000 0.000 0.220 191 A C 1.467 178.995 177.584 -0.092 0.000 1.171 191 A CA 1.542 53.525 52.037 -0.091 0.000 0.640 191 A CB -0.260 18.707 19.000 -0.056 0.000 0.811 191 A HN 0.313 nan 8.150 nan 0.000 0.451 192 E N -0.597 119.530 120.200 -0.121 0.000 2.511 192 E HA 0.169 4.519 4.350 0.000 0.000 0.214 192 E C -0.716 175.863 176.600 -0.034 0.000 1.062 192 E CA -0.380 55.981 56.400 -0.066 0.000 1.213 192 E CB 0.025 29.694 29.700 -0.052 0.000 1.214 192 E HN 0.479 nan 8.360 nan 0.000 0.441 193 K N 0.416 120.777 120.400 -0.065 0.000 3.012 193 K HA -0.236 4.084 4.320 0.000 0.000 0.259 193 K C -0.950 175.782 176.600 0.220 0.000 0.989 193 K CA 0.502 56.858 56.287 0.115 0.000 0.728 193 K CB -1.793 30.834 32.500 0.211 0.000 1.260 193 K HN 0.424 nan 8.250 nan 0.000 0.480 194 Y N -2.449 117.968 120.300 0.195 0.000 3.001 194 Y HA -0.275 4.275 4.550 0.000 0.000 0.207 194 Y C 0.551 176.586 175.900 0.225 0.000 1.231 194 Y CA 0.637 58.815 58.100 0.129 0.000 1.024 194 Y CB -2.484 36.026 38.460 0.085 0.000 1.267 194 Y HN 0.348 nan 8.280 nan 0.000 0.501 195 N N 0.686 119.508 118.700 0.204 0.000 2.294 195 N HA 0.127 4.867 4.740 0.000 0.000 0.263 195 N C -0.111 175.357 175.510 -0.070 0.000 1.281 195 N CA -0.186 52.930 53.050 0.111 0.000 0.846 195 N CB 0.229 38.732 38.487 0.027 0.000 1.061 195 N HN 0.338 nan 8.380 nan 0.000 0.478 196 L N 5.392 126.457 121.223 -0.263 0.000 2.315 196 L HA 0.247 4.587 4.340 0.000 0.000 0.283 196 L C -0.856 175.766 176.870 -0.413 0.000 1.089 196 L CA -0.184 54.261 54.840 -0.659 0.000 0.833 196 L CB 0.734 42.059 42.059 -1.223 0.000 1.170 196 L HN 0.317 nan 8.230 nan 0.000 0.442 197 V N 6.841 126.509 119.914 -0.410 0.000 2.192 197 V HA 0.231 4.351 4.120 0.000 0.000 0.264 197 V C 0.408 176.329 176.094 -0.288 0.000 1.155 197 V CA -0.659 61.476 62.300 -0.275 0.000 1.005 197 V CB 0.243 31.946 31.823 -0.200 0.000 1.201 197 V HN 0.710 nan 8.190 nan 0.000 0.468 198 L N 2.852 123.917 121.223 -0.263 0.000 2.464 198 L HA 0.909 5.249 4.340 0.000 0.000 0.224 198 L C 0.742 177.578 176.870 -0.057 0.000 1.219 198 L CA 1.026 55.767 54.840 -0.165 0.000 0.831 198 L CB 0.891 42.833 42.059 -0.194 0.000 1.284 198 L HN 0.549 nan 8.230 nan 0.000 0.522 199 G N -1.124 107.707 108.800 0.050 0.000 2.682 199 G HA2 0.548 4.508 3.960 0.000 0.000 0.303 199 G HA3 0.548 4.508 3.960 0.000 0.000 0.303 199 G C -1.339 173.688 174.900 0.211 0.000 1.341 199 G CA -0.468 44.688 45.100 0.093 0.000 0.784 199 G HN 0.888 nan 8.290 nan 0.000 0.497 200 A N -0.162 122.757 122.820 0.165 0.000 2.540 200 A HA 0.308 4.628 4.320 0.000 0.000 0.268 200 A C 0.288 178.032 177.584 0.267 0.000 1.061 200 A CA -0.018 52.133 52.037 0.190 0.000 0.821 200 A CB -0.998 18.071 19.000 0.115 0.000 0.970 200 A HN 1.447 nan 8.150 nan 0.000 0.524 201 F N 3.542 123.624 119.950 0.219 0.000 2.537 201 F HA 0.018 4.545 4.527 0.000 0.000 0.402 201 F C 1.184 176.947 175.800 -0.062 0.000 1.005 201 F CA 0.987 58.979 58.000 -0.013 0.000 1.203 201 F CB 0.510 39.521 39.000 0.018 0.000 0.955 201 F HN 0.316 nan 8.300 nan 0.000 0.547 202 V N 5.020 124.495 119.914 -0.731 0.000 2.492 202 V HA -0.030 4.090 4.120 0.000 0.000 0.241 202 V C 0.910 176.753 176.094 -0.419 0.000 1.041 202 V CA 2.192 64.260 62.300 -0.387 0.000 1.057 202 V CB -0.202 31.464 31.823 -0.262 0.000 0.711 202 V HN 0.978 nan 8.190 nan 0.000 0.468 203 E N -2.052 117.581 120.200 -0.945 0.000 3.016 203 E HA 0.201 4.551 4.350 0.000 0.000 0.275 203 E C 1.365 177.771 176.600 -0.323 0.000 1.124 203 E CA 0.084 56.286 56.400 -0.330 0.000 1.928 203 E CB -0.302 29.356 29.700 -0.070 0.000 2.292 203 E HN 0.241 nan 8.360 nan 0.000 1.055 204 G N 1.604 110.197 108.800 -0.346 0.000 2.883 204 G HA2 0.093 4.053 3.960 0.000 0.000 0.309 204 G HA3 0.093 4.053 3.960 0.000 0.000 0.309 204 G C 0.301 174.652 174.900 -0.915 0.000 1.278 204 G CA 0.358 44.858 45.100 -1.001 0.000 1.103 204 G HN 0.589 nan 8.290 nan 0.000 0.676 205 S N -0.972 113.709 115.700 -1.698 0.000 2.498 205 S HA 0.571 5.041 4.470 0.000 0.000 0.314 205 S C 0.109 174.547 174.600 -0.270 0.000 1.141 205 S CA 0.280 58.118 58.200 -0.603 0.000 1.087 205 S CB 0.239 63.224 63.200 -0.358 0.000 1.178 205 S HN 2.284 nan 8.310 nan 0.000 0.533 206 A N 2.069 124.862 122.820 -0.045 0.000 1.164 206 A HA 0.478 4.798 4.320 0.000 0.000 0.321 206 A C 0.217 177.985 177.584 0.306 0.000 0.334 206 A CA -0.609 51.546 52.037 0.197 0.000 0.386 206 A CB -1.052 17.997 19.000 0.082 0.000 1.646 206 A HN 1.536 nan 8.150 nan 0.000 0.370 207 G N 0.884 109.784 108.800 0.167 0.000 2.684 207 G HA2 0.451 4.411 3.960 0.000 0.000 0.255 207 G HA3 0.451 4.411 3.960 0.000 0.000 0.255 207 G C 0.082 174.988 174.900 0.009 0.000 1.219 207 G CA 0.438 45.456 45.100 -0.137 0.000 0.901 207 G HN 1.146 nan 8.290 nan 0.000 0.548 208 D N -0.797 119.422 120.400 -0.303 0.000 2.383 208 D HA 0.088 4.728 4.640 0.000 0.000 0.275 208 D C 0.962 177.524 176.300 0.437 0.000 1.344 208 D CA 0.300 54.495 54.000 0.326 0.000 0.984 208 D CB 0.301 41.298 40.800 0.328 0.000 1.104 208 D HN 0.048 nan 8.370 nan 0.000 0.524 209 S N 2.875 118.723 115.700 0.248 0.000 2.572 209 S HA 0.195 4.665 4.470 0.000 0.000 0.228 209 S C 1.435 176.154 174.600 0.200 0.000 0.963 209 S CA -0.394 57.715 58.200 -0.152 0.000 0.939 209 S CB 0.214 62.663 63.200 -1.251 0.000 0.804 209 S HN 0.513 nan 8.310 nan 0.000 0.480 210 L N -0.533 120.927 121.223 0.396 0.000 2.519 210 L HA 0.125 4.465 4.340 0.000 0.000 0.194 210 L C 2.261 179.243 176.870 0.187 0.000 1.072 210 L CA 0.535 55.535 54.840 0.268 0.000 0.845 210 L CB -0.990 41.030 42.059 -0.065 0.000 1.138 210 L HN 0.072 nan 8.230 nan 0.000 0.487 211 T N 0.860 115.424 114.554 0.017 0.000 2.822 211 T HA -0.177 4.173 4.350 0.000 0.000 0.270 211 T C 1.328 175.863 174.700 -0.275 0.000 1.064 211 T CA 1.592 63.562 62.100 -0.215 0.000 1.131 211 T CB -0.387 68.263 68.868 -0.364 0.000 0.858 211 T HN 0.110 nan 8.240 nan 0.000 0.483 212 F N 0.390 120.385 119.950 0.074 0.000 2.771 212 F HA 0.048 4.575 4.527 0.000 0.000 0.299 212 F C 1.938 177.639 175.800 -0.166 0.000 1.177 212 F CA 0.488 58.469 58.000 -0.031 0.000 1.450 212 F CB -0.334 38.632 39.000 -0.056 0.000 1.114 212 F HN 0.375 nan 8.300 nan 0.000 0.587 213 H N -1.572 117.579 119.070 0.135 0.000 2.674 213 H HA 0.176 4.732 4.556 0.000 0.000 0.274 213 H C 0.045 175.372 175.328 -0.001 0.000 1.121 213 H CA -0.254 55.867 56.048 0.121 0.000 1.132 213 H CB -0.002 29.861 29.762 0.169 0.000 1.606 213 H HN 0.257 nan 8.280 nan 0.000 0.558 214 N N 1.611 120.321 118.700 0.018 0.000 2.508 214 N HA -0.080 4.660 4.740 0.000 0.000 0.264 214 N C 0.584 176.080 175.510 -0.024 0.000 1.216 214 N CA 0.049 53.062 53.050 -0.062 0.000 0.943 214 N CB 0.519 38.946 38.487 -0.100 0.000 1.113 214 N HN 0.102 nan 8.380 nan 0.000 0.447 215 N N 0.566 119.241 118.700 -0.043 0.000 2.753 215 N HA -0.215 4.525 4.740 0.000 0.000 0.251 215 N C -1.469 174.066 175.510 0.041 0.000 1.097 215 N CA 0.868 53.913 53.050 -0.008 0.000 0.786 215 N CB -0.756 37.728 38.487 -0.006 0.000 1.137 215 N HN 0.579 nan 8.380 nan 0.000 0.566 216 Q N -0.033 119.810 119.800 0.073 0.000 2.342 216 Q HA 0.633 4.973 4.340 0.000 0.000 0.267 216 Q C 0.289 176.440 176.000 0.252 0.000 1.038 216 Q CA -0.227 55.672 55.803 0.160 0.000 0.832 216 Q CB 1.570 30.435 28.738 0.212 0.000 1.323 216 Q HN 0.317 nan 8.270 nan 0.000 0.448 217 S N 2.162 118.023 115.700 0.269 0.000 2.602 217 S HA 0.425 4.895 4.470 0.000 0.000 0.257 217 S C -0.180 174.763 174.600 0.571 0.000 1.250 217 S CA -0.410 58.011 58.200 0.370 0.000 0.986 217 S CB 0.151 63.512 63.200 0.268 0.000 1.040 217 S HN 0.505 nan 8.310 nan 0.000 0.562 218 F N 1.165 121.345 119.950 0.383 0.000 2.450 218 F HA 0.588 5.115 4.527 0.000 0.000 0.332 218 F C -0.078 175.873 175.800 0.251 0.000 1.093 218 F CA -0.433 57.646 58.000 0.132 0.000 1.003 218 F CB 1.877 40.887 39.000 0.016 0.000 1.151 218 F HN 0.760 nan 8.300 nan 0.000 0.474 219 S N 3.259 118.558 115.700 -0.668 0.000 2.530 219 S HA 0.648 5.119 4.470 0.000 0.000 0.322 219 S C -0.447 173.865 174.600 -0.480 0.000 1.085 219 S CA -0.332 57.712 58.200 -0.261 0.000 1.096 219 S CB 0.933 64.174 63.200 0.068 0.000 0.988 219 S HN 0.821 nan 8.310 nan 0.000 0.466 220 T N -0.331 114.210 114.554 -0.021 0.000 2.923 220 T HA 0.455 4.805 4.350 0.000 0.000 0.281 220 T C 1.097 175.819 174.700 0.038 0.000 0.995 220 T CA -0.920 61.161 62.100 -0.031 0.000 0.985 220 T CB 1.117 70.121 68.868 0.228 0.000 1.114 220 T HN 0.736 nan 8.240 nan 0.000 0.548 221 K N 0.137 120.516 120.400 -0.034 0.000 2.365 221 K HA -0.075 4.245 4.320 0.000 0.000 0.199 221 K C 0.548 177.141 176.600 -0.012 0.000 1.045 221 K CA 1.306 57.565 56.287 -0.046 0.000 0.962 221 K CB -0.213 32.136 32.500 -0.252 0.000 0.759 221 K HN 0.723 nan 8.250 nan 0.000 0.469 222 D N 0.342 120.758 120.400 0.026 0.000 2.501 222 D HA 0.049 4.689 4.640 0.000 0.000 0.226 222 D C -0.492 175.814 176.300 0.011 0.000 1.198 222 D CA -0.223 53.794 54.000 0.027 0.000 0.830 222 D CB 0.322 41.148 40.800 0.042 0.000 1.014 222 D HN 0.185 nan 8.370 nan 0.000 0.496 223 Q N 0.574 120.375 119.800 0.002 0.000 2.309 223 Q HA 0.195 4.535 4.340 0.000 0.000 0.254 223 Q C -1.882 174.073 176.000 -0.075 0.000 0.938 223 Q CA -0.601 55.124 55.803 -0.131 0.000 0.789 223 Q CB 2.107 30.576 28.738 -0.449 0.000 1.313 223 Q HN -0.020 nan 8.270 nan 0.000 0.438 224 D N 2.068 122.429 120.400 -0.065 0.000 2.351 224 D HA 0.221 4.861 4.640 0.000 0.000 0.251 224 D C -0.770 175.519 176.300 -0.017 0.000 1.137 224 D CA 0.577 54.567 54.000 -0.017 0.000 0.879 224 D CB 0.542 41.334 40.800 -0.015 0.000 1.181 224 D HN 0.306 nan 8.370 nan 0.000 0.448 225 N N 3.570 122.294 118.700 0.039 0.000 3.547 225 N HA 0.156 4.896 4.740 0.000 0.000 0.203 225 N C -2.248 173.339 175.510 0.129 0.000 1.410 225 N CA -0.566 52.522 53.050 0.064 0.000 0.811 225 N CB 0.815 39.336 38.487 0.057 0.000 1.665 225 N HN 0.575 nan 8.380 nan 0.000 0.686 226 D N 0.063 120.536 120.400 0.122 0.000 2.898 226 D HA 0.030 4.670 4.640 0.000 0.000 0.254 226 D C 0.808 177.179 176.300 0.119 0.000 1.107 226 D CA -0.634 53.463 54.000 0.161 0.000 0.729 226 D CB 0.397 41.334 40.800 0.227 0.000 1.734 226 D HN 0.107 nan 8.370 nan 0.000 0.452 227 L N 0.010 121.307 121.223 0.122 0.000 1.991 227 L HA -0.211 4.129 4.340 0.000 0.000 0.221 227 L C 1.331 178.247 176.870 0.075 0.000 1.079 227 L CA 1.637 56.531 54.840 0.090 0.000 0.778 227 L CB -0.525 41.588 42.059 0.090 0.000 0.893 227 L HN 0.513 nan 8.230 nan 0.000 0.437 228 N N 1.235 119.987 118.700 0.086 0.000 2.406 228 N HA -0.069 4.671 4.740 0.000 0.000 0.269 228 N C 0.594 176.139 175.510 0.059 0.000 1.210 228 N CA 0.231 53.320 53.050 0.065 0.000 0.966 228 N CB 0.222 38.748 38.487 0.065 0.000 1.293 228 N HN 0.139 nan 8.380 nan 0.000 0.491 229 N N 1.795 120.521 118.700 0.043 0.000 2.289 229 N HA -0.081 4.659 4.740 0.000 0.000 0.184 229 N C 0.643 176.166 175.510 0.023 0.000 1.016 229 N CA 0.491 53.561 53.050 0.034 0.000 0.872 229 N CB -0.204 38.297 38.487 0.023 0.000 0.973 229 N HN 0.561 nan 8.380 nan 0.000 0.433 230 G N 1.502 110.311 108.800 0.015 0.000 2.313 230 G HA2 -0.033 3.927 3.960 0.000 0.000 0.250 230 G HA3 -0.033 3.927 3.960 0.000 0.000 0.250 230 G C 0.159 175.060 174.900 0.000 0.000 1.281 230 G CA -0.358 44.743 45.100 0.001 0.000 0.917 230 G HN 0.227 nan 8.290 nan 0.000 0.501 231 N N 1.315 120.014 118.700 -0.001 0.000 2.357 231 N HA -0.056 4.684 4.740 0.000 0.000 0.257 231 N C 0.881 176.367 175.510 -0.040 0.000 1.250 231 N CA -0.026 53.026 53.050 0.003 0.000 0.862 231 N CB 1.073 39.571 38.487 0.018 0.000 1.066 231 N HN 0.425 nan 8.380 nan 0.000 0.468 232 c N 1.277 119.833 118.600 -0.073 0.000 2.527 232 c HA 0.067 4.637 4.570 0.000 0.000 0.280 232 c C 2.609 176.507 174.090 -0.320 0.000 1.353 232 c CA 0.183 56.382 56.329 -0.216 0.000 1.749 232 c CB -1.062 41.213 42.510 -0.392 0.000 2.088 232 c HN 0.878 nan 8.230 nan 0.000 0.508 233 A N 1.536 124.265 122.820 -0.150 0.000 1.863 233 A HA -0.213 4.107 4.320 0.000 0.000 0.218 233 A C 2.249 179.930 177.584 0.161 0.000 1.233 233 A CA 2.892 55.008 52.037 0.132 0.000 0.655 233 A CB -1.118 17.978 19.000 0.161 0.000 0.839 233 A HN 0.332 nan 8.150 nan 0.000 0.454 234 V N 0.000 119.986 119.914 0.120 0.000 2.295 234 V HA -0.302 3.818 4.120 0.000 0.000 0.246 234 V C 2.694 178.773 176.094 -0.024 0.000 1.049 234 V CA 2.008 64.386 62.300 0.131 0.000 1.024 234 V CB -0.805 31.069 31.823 0.085 0.000 0.648 234 V HN 0.514 nan 8.190 nan 0.000 0.447 235 M N -0.232 119.297 119.600 -0.119 0.000 2.399 235 M HA -0.227 4.254 4.480 0.000 0.000 0.263 235 M C 2.223 178.311 176.300 -0.353 0.000 1.067 235 M CA 2.235 57.357 55.300 -0.297 0.000 1.084 235 M CB -1.519 30.797 32.600 -0.475 0.000 1.252 235 M HN 0.339 nan 8.290 nan 0.000 0.454 236 F N 0.088 119.928 119.950 -0.183 0.000 2.502 236 F HA -0.052 4.475 4.527 0.000 0.000 0.298 236 F C 0.615 176.316 175.800 -0.164 0.000 1.111 236 F CA 0.337 58.230 58.000 -0.177 0.000 1.445 236 F CB -0.332 38.535 39.000 -0.222 0.000 1.081 236 F HN 0.351 nan 8.300 nan 0.000 0.558 237 Q N 0.127 119.946 119.800 0.031 0.000 2.391 237 Q HA -0.039 4.301 4.340 0.000 0.000 0.329 237 Q C 0.121 176.179 176.000 0.096 0.000 1.396 237 Q CA 0.238 55.976 55.803 -0.108 0.000 0.817 237 Q CB -1.542 26.985 28.738 -0.352 0.000 1.061 237 Q HN 0.630 nan 8.270 nan 0.000 0.336 238 G N -0.589 108.431 108.800 0.366 0.000 2.552 238 G HA2 0.789 4.749 3.960 0.000 0.000 0.137 238 G HA3 0.789 4.749 3.960 0.000 0.000 0.137 238 G C -1.832 173.191 174.900 0.205 0.000 1.135 238 G CA 0.125 45.418 45.100 0.321 0.000 1.047 238 G HN 1.128 nan 8.290 nan 0.000 0.501 239 A N -1.764 121.048 122.820 -0.012 0.000 2.583 239 A HA 0.694 5.014 4.320 0.000 0.000 0.298 239 A C -0.835 176.362 177.584 -0.644 0.000 1.055 239 A CA 0.435 52.147 52.037 -0.542 0.000 0.714 239 A CB 0.378 18.772 19.000 -1.010 0.000 1.277 239 A HN 1.665 nan 8.150 nan 0.000 0.406 240 W N 1.333 121.648 121.300 -1.642 0.000 4.495 240 W HA 0.327 4.987 4.660 0.000 0.000 0.163 240 W C -1.150 174.694 176.519 -1.124 0.000 3.470 240 W CA 0.149 56.749 57.345 -1.242 0.000 1.156 240 W CB 0.398 29.212 29.460 -1.078 0.000 2.105 240 W HN 0.764 nan 8.180 nan 0.000 0.367 241 W N 2.135 123.053 121.300 -0.636 0.000 1.193 241 W HA 0.145 4.805 4.660 0.000 0.000 0.326 241 W C -1.784 174.841 176.519 0.177 0.000 0.989 241 W CA -0.827 56.388 57.345 -0.217 0.000 0.940 241 W CB -1.367 27.984 29.460 -0.181 0.000 0.957 241 W HN -0.086 nan 8.180 nan 0.000 0.400 242 Y N 1.413 121.929 120.300 0.359 0.000 2.336 242 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 242 Y C 1.375 177.439 175.900 0.274 0.000 1.211 242 Y CA 0.382 58.698 58.100 0.361 0.000 1.346 242 Y CB 1.248 39.847 38.460 0.231 0.000 1.271 242 Y HN 0.038 nan 8.280 nan 0.000 0.538 243 K N 0.553 121.190 120.400 0.394 0.000 2.494 243 K HA 0.148 4.468 4.320 0.000 0.000 0.201 243 K C 0.160 176.873 176.600 0.189 0.000 1.338 243 K CA 0.312 56.737 56.287 0.230 0.000 0.935 243 K CB 0.511 33.097 32.500 0.143 0.000 1.514 243 K HN 0.532 nan 8.250 nan 0.000 0.490 244 N N -1.052 117.762 118.700 0.189 0.000 3.262 244 N HA 0.071 4.811 4.740 0.000 0.000 0.168 244 N C -0.865 174.738 175.510 0.156 0.000 1.135 244 N CA 0.088 53.227 53.050 0.149 0.000 2.492 244 N CB -0.260 38.287 38.487 0.100 0.000 1.319 244 N HN 0.145 nan 8.380 nan 0.000 0.744 245 c N -0.857 117.870 118.600 0.213 0.000 2.904 245 c HA 0.370 4.940 4.570 0.000 0.000 0.524 245 c C -0.078 174.228 174.090 0.361 0.000 1.313 245 c CA -0.061 56.448 56.329 0.301 0.000 2.614 245 c CB -0.216 42.540 42.510 0.410 0.000 3.335 245 c HN 0.654 nan 8.230 nan 0.000 0.519 246 H N -0.233 118.866 119.070 0.049 0.000 2.954 246 H HA 0.343 4.899 4.556 0.000 0.000 0.361 246 H C -0.742 174.611 175.328 0.042 0.000 1.122 246 H CA -0.168 55.955 56.048 0.125 0.000 1.217 246 H CB 1.461 31.123 29.762 -0.167 0.000 1.776 246 H HN 0.034 nan 8.280 nan 0.000 0.533 247 T N 1.846 116.625 114.554 0.375 0.000 2.969 247 T HA 0.103 4.453 4.350 0.000 0.000 0.250 247 T C 0.608 175.387 174.700 0.131 0.000 1.021 247 T CA 0.501 62.703 62.100 0.171 0.000 1.003 247 T CB 0.087 68.963 68.868 0.013 0.000 1.040 247 T HN 0.658 nan 8.240 nan 0.000 0.492 248 S N 1.402 117.232 115.700 0.217 0.000 2.570 248 S HA 0.717 5.187 4.470 0.000 0.000 0.286 248 S C -0.992 173.184 174.600 -0.708 0.000 1.099 248 S CA -0.876 57.246 58.200 -0.129 0.000 0.913 248 S CB 2.151 65.228 63.200 -0.205 0.000 1.085 248 S HN 0.069 nan 8.310 nan 0.000 0.480 249 N N 1.026 119.154 118.700 -0.954 0.000 2.639 249 N HA 0.278 5.018 4.740 0.000 0.000 0.265 249 N C -0.395 174.536 175.510 -0.964 0.000 1.689 249 N CA -0.214 52.064 53.050 -1.288 0.000 0.813 249 N CB 0.114 37.940 38.487 -1.101 0.000 1.353 249 N HN 0.480 nan 8.380 nan 0.000 0.510 250 L N 0.194 120.577 121.223 -1.399 0.000 2.465 250 L HA 0.232 4.572 4.340 0.000 0.000 0.224 250 L C 0.914 177.642 176.870 -0.237 0.000 1.145 250 L CA 0.838 55.355 54.840 -0.538 0.000 0.834 250 L CB -0.294 41.658 42.059 -0.179 0.000 0.944 250 L HN 0.372 nan 8.230 nan 0.000 0.451 251 N N -0.640 117.947 118.700 -0.189 0.000 2.235 251 N HA 0.133 4.873 4.740 0.000 0.000 0.209 251 N C 0.933 176.482 175.510 0.066 0.000 1.122 251 N CA 0.325 53.429 53.050 0.090 0.000 0.845 251 N CB 0.227 38.918 38.487 0.340 0.000 1.004 251 N HN 0.203 nan 8.380 nan 0.000 0.499 252 G N 0.092 108.840 108.800 -0.087 0.000 2.583 252 G HA2 0.144 4.104 3.960 0.000 0.000 0.275 252 G HA3 0.144 4.104 3.960 0.000 0.000 0.275 252 G C 0.231 175.129 174.900 -0.002 0.000 1.342 252 G CA -0.505 44.564 45.100 -0.052 0.000 1.030 252 G HN 0.105 nan 8.290 nan 0.000 0.520 253 R N -1.168 119.312 120.500 -0.034 0.000 2.539 253 R HA 0.071 4.411 4.340 0.000 0.000 0.275 253 R C -0.966 175.346 176.300 0.021 0.000 1.077 253 R CA -0.420 55.684 56.100 0.006 0.000 1.097 253 R CB 0.960 31.222 30.300 -0.063 0.000 1.018 253 R HN 0.526 nan 8.270 nan 0.000 0.483 254 Y N 3.447 123.740 120.300 -0.012 0.000 2.568 254 Y HA 0.050 4.600 4.550 0.000 0.000 0.338 254 Y C 0.854 176.761 175.900 0.011 0.000 1.245 254 Y CA 0.137 58.247 58.100 0.016 0.000 1.667 254 Y CB -0.199 38.292 38.460 0.052 0.000 1.568 254 Y HN 0.498 nan 8.280 nan 0.000 0.471 255 L N 3.906 125.077 121.223 -0.087 0.000 2.591 255 L HA 0.167 4.507 4.340 0.000 0.000 0.228 255 L C 0.453 177.273 176.870 -0.083 0.000 1.133 255 L CA 0.026 54.820 54.840 -0.077 0.000 0.880 255 L CB -0.254 41.681 42.059 -0.207 0.000 1.033 255 L HN 0.483 nan 8.230 nan 0.000 0.450 256 R N 0.996 121.414 120.500 -0.137 0.000 2.690 256 R HA -0.147 4.193 4.340 0.000 0.000 0.306 256 R C 0.783 176.785 176.300 -0.497 0.000 0.979 256 R CA 0.239 56.170 56.100 -0.280 0.000 0.761 256 R CB -2.040 28.077 30.300 -0.306 0.000 2.077 256 R HN 0.603 nan 8.270 nan 0.000 0.486 257 G N 0.450 108.992 108.800 -0.430 0.000 2.509 257 G HA2 -0.383 3.577 3.960 0.000 0.000 0.259 257 G HA3 -0.383 3.577 3.960 0.000 0.000 0.259 257 G C -0.045 174.475 174.900 -0.633 0.000 1.169 257 G CA 0.043 44.592 45.100 -0.919 0.000 0.953 257 G HN 0.594 nan 8.290 nan 0.000 0.563 258 T N 1.569 115.905 114.554 -0.363 0.000 2.932 258 T HA 0.540 4.890 4.350 0.000 0.000 0.312 258 T C 0.156 174.782 174.700 -0.122 0.000 1.071 258 T CA 1.373 63.356 62.100 -0.194 0.000 1.128 258 T CB 0.869 69.694 68.868 -0.072 0.000 0.984 258 T HN 1.523 nan 8.240 nan 0.000 0.549 259 H N -1.895 117.152 119.070 -0.039 0.000 3.046 259 H HA 0.611 5.167 4.556 0.000 0.000 0.363 259 H C 0.789 176.132 175.328 0.025 0.000 1.203 259 H CA -0.848 55.186 56.048 -0.024 0.000 1.169 259 H CB 0.847 30.587 29.762 -0.037 0.000 1.851 259 H HN 0.513 nan 8.280 nan 0.000 0.546 260 G N 0.729 109.627 108.800 0.164 0.000 2.430 260 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 260 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 260 G C 0.143 175.165 174.900 0.202 0.000 1.146 260 G CA 0.321 45.498 45.100 0.129 0.000 0.793 260 G HN 0.866 nan 8.290 nan 0.000 0.537 261 S N 0.050 115.891 115.700 0.235 0.000 2.549 261 S HA 0.285 4.755 4.470 0.000 0.000 0.286 261 S C -0.382 174.414 174.600 0.326 0.000 1.314 261 S CA -0.727 57.585 58.200 0.187 0.000 1.062 261 S CB 0.976 64.202 63.200 0.042 0.000 0.865 261 S HN 0.171 nan 8.310 nan 0.000 0.498 262 F N 3.679 123.670 119.950 0.069 0.000 2.423 262 F HA 0.479 5.006 4.527 0.000 0.000 0.356 262 F C 0.984 176.839 175.800 0.093 0.000 1.170 262 F CA -0.468 57.574 58.000 0.071 0.000 1.163 262 F CB -0.818 38.161 39.000 -0.035 0.000 1.318 262 F HN 1.146 nan 8.300 nan 0.000 0.569 263 A N 4.221 126.962 122.820 -0.132 0.000 3.009 263 A HA -0.305 4.015 4.320 0.000 0.000 0.264 263 A C 0.595 178.327 177.584 0.246 0.000 1.408 263 A CA 1.074 53.072 52.037 -0.065 0.000 0.789 263 A CB -2.753 15.853 19.000 -0.656 0.000 1.040 263 A HN 0.932 nan 8.150 nan 0.000 0.576 264 N N -0.207 118.505 118.700 0.020 0.000 2.275 264 N HA 0.421 5.161 4.740 0.000 0.000 0.236 264 N C 0.542 175.948 175.510 -0.174 0.000 1.154 264 N CA 0.745 53.765 53.050 -0.051 0.000 0.866 264 N CB -0.085 38.328 38.487 -0.123 0.000 1.093 264 N HN 0.905 nan 8.380 nan 0.000 0.515 265 G N -0.057 108.631 108.800 -0.188 0.000 2.938 265 G HA2 0.564 4.524 3.960 0.000 0.000 0.258 265 G HA3 0.564 4.524 3.960 0.000 0.000 0.258 265 G C -0.493 174.365 174.900 -0.069 0.000 1.356 265 G CA -0.966 44.024 45.100 -0.183 0.000 1.052 265 G HN 0.187 nan 8.290 nan 0.000 0.550 266 I N 2.307 122.854 120.570 -0.039 0.000 2.270 266 I HA 0.118 4.288 4.170 0.000 0.000 0.300 266 I C -0.506 175.713 176.117 0.171 0.000 1.186 266 I CA -0.240 61.058 61.300 -0.003 0.000 1.431 266 I CB -0.606 37.382 38.000 -0.020 0.000 1.485 266 I HN 0.089 nan 8.210 nan 0.000 0.650 267 N N 5.480 124.264 118.700 0.139 0.000 2.392 267 N HA 0.282 5.022 4.740 0.000 0.000 0.283 267 N C -1.350 174.357 175.510 0.328 0.000 1.003 267 N CA -0.441 52.782 53.050 0.289 0.000 0.892 267 N CB 2.429 41.112 38.487 0.328 0.000 1.193 267 N HN 0.510 nan 8.380 nan 0.000 0.487 268 W N 3.789 125.218 121.300 0.215 0.000 2.411 268 W HA 0.219 4.879 4.660 0.000 0.000 0.317 268 W C 0.981 177.561 176.519 0.101 0.000 1.030 268 W CA -0.638 56.803 57.345 0.161 0.000 1.239 268 W CB 1.405 30.959 29.460 0.157 0.000 1.304 268 W HN 0.652 nan 8.180 nan 0.000 0.437 269 K N 2.009 122.334 120.400 -0.123 0.000 1.969 269 K HA -0.225 4.095 4.320 0.000 0.000 0.216 269 K C 1.950 178.485 176.600 -0.109 0.000 1.048 269 K CA 2.810 58.941 56.287 -0.261 0.000 0.948 269 K CB -0.374 31.872 32.500 -0.424 0.000 0.726 269 K HN 0.478 nan 8.250 nan 0.000 0.442 270 S N -0.258 115.399 115.700 -0.072 0.000 2.462 270 S HA -0.114 4.356 4.470 0.000 0.000 0.243 270 S C 1.765 176.475 174.600 0.182 0.000 1.003 270 S CA 1.011 59.236 58.200 0.042 0.000 0.970 270 S CB -0.769 62.472 63.200 0.069 0.000 0.762 270 S HN 0.530 nan 8.310 nan 0.000 0.510 271 G N 1.694 110.727 108.800 0.389 0.000 2.629 271 G HA2 0.337 4.297 3.960 0.000 0.000 0.213 271 G HA3 0.337 4.297 3.960 0.000 0.000 0.213 271 G C 1.204 176.218 174.900 0.191 0.000 1.425 271 G CA 0.656 45.970 45.100 0.357 0.000 0.929 271 G HN 0.722 nan 8.290 nan 0.000 0.527 272 K N -0.330 120.190 120.400 0.199 0.000 2.478 272 K HA 0.592 4.912 4.320 0.000 0.000 0.205 272 K C 0.863 177.462 176.600 -0.002 0.000 1.033 272 K CA 1.032 57.290 56.287 -0.048 0.000 1.091 272 K CB -0.154 nan 32.500 nan 0.000 0.844 272 K HN 2.073 nan 8.250 nan 0.000 0.507 273 G N -0.577 108.238 108.800 0.024 0.000 2.627 273 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 273 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 273 G C 0.081 175.001 174.900 0.033 0.000 1.331 273 G CA 0.003 45.073 45.100 -0.050 0.000 0.891 273 G HN 0.427 nan 8.290 nan 0.000 0.539 274 Y N 1.289 121.649 120.300 0.099 0.000 2.457 274 Y HA 0.302 4.852 4.550 0.000 0.000 0.263 274 Y C 2.156 178.104 175.900 0.081 0.000 1.164 274 Y CA 0.333 58.499 58.100 0.110 0.000 1.274 274 Y CB 0.389 38.932 38.460 0.139 0.000 1.097 274 Y HN 0.439 nan 8.280 nan 0.000 0.523 275 N N -1.505 117.231 118.700 0.061 0.000 2.184 275 N HA -0.009 4.731 4.740 0.000 0.000 0.234 275 N C -1.166 174.060 175.510 -0.474 0.000 1.282 275 N CA 0.134 52.917 53.050 -0.445 0.000 0.877 275 N CB 0.871 39.248 38.487 -0.183 0.000 1.184 275 N HN 0.133 nan 8.380 nan 0.000 0.510 276 Y N 1.463 121.631 120.300 -0.220 0.000 2.338 276 Y HA 0.388 4.938 4.550 0.000 0.000 0.333 276 Y C -0.647 175.210 175.900 -0.072 0.000 0.968 276 Y CA -1.003 57.001 58.100 -0.160 0.000 1.123 276 Y CB 1.430 39.761 38.460 -0.215 0.000 1.165 276 Y HN -0.193 nan 8.280 nan 0.000 0.452 277 S N 6.041 121.586 115.700 -0.258 0.000 2.437 277 S HA 0.493 4.963 4.470 0.000 0.000 0.305 277 S C -1.021 173.442 174.600 -0.227 0.000 1.109 277 S CA -0.346 57.793 58.200 -0.103 0.000 1.099 277 S CB 0.152 63.310 63.200 -0.069 0.000 1.004 277 S HN 0.585 nan 8.310 nan 0.000 0.475 278 Y N 3.080 123.335 120.300 -0.075 0.000 2.296 278 Y HA 0.274 4.824 4.550 0.000 0.000 0.343 278 Y C 1.745 177.306 175.900 -0.564 0.000 1.292 278 Y CA -0.009 57.996 58.100 -0.158 0.000 1.490 278 Y CB 0.609 39.010 38.460 -0.098 0.000 1.359 278 Y HN 0.762 nan 8.280 nan 0.000 0.599 279 K N -0.188 119.860 120.400 -0.587 0.000 2.128 279 K HA 0.182 4.502 4.320 0.000 0.000 0.202 279 K C -0.664 175.830 176.600 -0.176 0.000 1.050 279 K CA 0.743 56.555 56.287 -0.791 0.000 0.966 279 K CB 0.228 32.133 32.500 -0.993 0.000 0.759 279 K HN 0.389 nan 8.250 nan 0.000 0.454 280 V N 0.670 120.502 119.914 -0.138 0.000 2.735 280 V HA 0.389 4.509 4.120 0.000 0.000 0.310 280 V C -1.126 174.888 176.094 -0.133 0.000 1.061 280 V CA -0.867 61.384 62.300 -0.082 0.000 0.913 280 V CB 1.639 33.408 31.823 -0.090 0.000 1.005 280 V HN 0.261 nan 8.190 nan 0.000 0.428 281 S N 3.709 119.327 115.700 -0.137 0.000 2.614 281 S HA 0.675 5.145 4.470 0.000 0.000 0.275 281 S C -1.335 173.133 174.600 -0.219 0.000 1.161 281 S CA -0.598 57.480 58.200 -0.203 0.000 0.969 281 S CB 1.643 64.740 63.200 -0.171 0.000 1.059 281 S HN 0.799 nan 8.310 nan 0.000 0.482 282 E N 3.321 123.361 120.200 -0.267 0.000 2.292 282 E HA 0.458 4.808 4.350 0.000 0.000 0.272 282 E C -1.232 175.132 176.600 -0.394 0.000 0.881 282 E CA -0.593 55.610 56.400 -0.328 0.000 0.754 282 E CB 2.312 31.836 29.700 -0.293 0.000 1.201 282 E HN 0.646 nan 8.360 nan 0.000 0.425 283 M N 3.361 122.617 119.600 -0.574 0.000 2.190 283 M HA 0.389 4.869 4.480 0.000 0.000 0.312 283 M C -0.800 174.965 176.300 -0.892 0.000 0.990 283 M CA -0.641 54.224 55.300 -0.725 0.000 0.927 283 M CB 1.421 33.487 32.600 -0.889 0.000 1.571 283 M HN 0.321 nan 8.290 nan 0.000 0.427 284 K N 2.003 122.153 120.400 -0.416 0.000 2.477 284 K HA 0.863 5.183 4.320 0.000 0.000 0.255 284 K C -1.057 175.680 176.600 0.227 0.000 0.952 284 K CA -1.026 55.203 56.287 -0.097 0.000 0.826 284 K CB 2.412 34.823 32.500 -0.147 0.000 1.331 284 K HN 0.501 nan 8.250 nan 0.000 0.437 285 V N -1.467 118.702 119.914 0.425 0.000 2.769 285 V HA 0.744 4.864 4.120 0.000 0.000 0.312 285 V C -0.668 175.641 176.094 0.357 0.000 1.061 285 V CA -0.960 61.595 62.300 0.425 0.000 0.931 285 V CB 1.674 33.642 31.823 0.242 0.000 1.010 285 V HN 0.962 nan 8.190 nan 0.000 0.433 286 R N 2.606 123.174 120.500 0.113 0.000 2.668 286 R HA 0.590 4.930 4.340 0.000 0.000 0.272 286 R C -3.120 173.072 176.300 -0.179 0.000 1.019 286 R CA -2.009 53.913 56.100 -0.296 0.000 0.894 286 R CB 3.023 32.655 30.300 -1.113 0.000 1.228 286 R HN 0.590 nan 8.270 nan 0.000 0.460 287 P HA 0.058 nan 4.420 nan 0.000 0.266 287 P C -0.692 176.538 177.300 -0.116 0.000 1.215 287 P CA 0.156 63.192 63.100 -0.107 0.000 0.763 287 P CB 0.971 32.608 31.700 -0.104 0.000 0.806 288 A N 0.000 122.787 122.820 -0.056 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486