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 3buc_1_A DATA FIRST_RESID 56 DATA SEQUENCE SWRHIRAEGL DSSYTVLFGK AEADEIFQEL EKEVEYFTGA LARVQVFGKW DATA SEQUENCE HSVPRKQATY GDAGLTYTFS GLTLSPKPWI PVLERIRDHV SGVTGQTFNF DATA SEQUENCE VLINRYKDGS DHICEHRDDE RELAPGSPIA SVSFGASRDF VFRHKDSRXX DATA SEQUENCE XPSRRVAVVR LPLAHGSLLM MNHPTNTHWY HSLPVRKKVL APRVNLTFRK DATA SEQUENCE ILL 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.403 174.600 -0.329 0.000 1.055 56 S CA 0.000 58.106 58.200 -0.156 0.000 1.107 56 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 57 W N 2.932 124.111 121.300 -0.200 0.000 2.475 57 W HA 0.548 5.201 4.660 -0.012 0.000 0.317 57 W C 0.432 176.761 176.519 -0.318 0.000 1.046 57 W CA -0.737 56.418 57.345 -0.317 0.000 1.215 57 W CB 0.883 30.008 29.460 -0.558 0.000 1.335 57 W HN 0.480 nan 8.180 nan 0.000 0.471 58 R N 3.593 124.134 120.500 0.068 0.000 2.309 58 R HA 0.060 4.393 4.340 -0.012 0.000 0.331 58 R C -0.365 175.978 176.300 0.071 0.000 1.116 58 R CA -0.214 55.936 56.100 0.082 0.000 0.970 58 R CB 0.025 30.415 30.300 0.150 0.000 1.024 58 R HN 0.480 nan 8.270 nan 0.000 0.472 59 H N 5.844 124.995 119.070 0.136 0.000 3.067 59 H HA 0.066 4.615 4.556 -0.012 0.000 0.265 59 H C 0.321 175.653 175.328 0.007 0.000 1.234 59 H CA -0.207 55.879 56.048 0.063 0.000 1.452 59 H CB 0.270 30.045 29.762 0.022 0.000 1.527 59 H HN 0.365 nan 8.280 nan 0.000 0.486 60 I N 4.226 124.853 120.570 0.095 0.000 2.505 60 I HA 0.099 4.262 4.170 -0.012 0.000 0.287 60 I C 0.857 176.902 176.117 -0.119 0.000 1.104 60 I CA 0.488 61.768 61.300 -0.033 0.000 1.387 60 I CB -0.231 37.716 38.000 -0.088 0.000 1.404 60 I HN 0.377 nan 8.210 nan 0.000 0.528 61 R N 3.968 124.391 120.500 -0.129 0.000 2.651 61 R HA 0.856 5.189 4.340 -0.012 0.000 0.278 61 R C -1.073 175.125 176.300 -0.170 0.000 1.010 61 R CA -0.604 55.398 56.100 -0.164 0.000 0.896 61 R CB 2.799 33.041 30.300 -0.098 0.000 1.211 61 R HN 0.798 nan 8.270 nan 0.000 0.456 62 A N 1.121 123.824 122.820 -0.195 0.000 2.493 62 A HA 0.277 4.590 4.320 -0.012 0.000 0.300 62 A C -1.411 176.169 177.584 -0.006 0.000 1.152 62 A CA -0.772 51.215 52.037 -0.084 0.000 0.643 62 A CB 1.023 19.981 19.000 -0.070 0.000 1.316 62 A HN 0.706 nan 8.150 nan 0.000 0.469 63 E N 0.204 120.475 120.200 0.119 0.000 2.603 63 E HA 0.316 4.659 4.350 -0.012 0.000 0.242 63 E C 1.205 177.959 176.600 0.256 0.000 1.083 63 E CA 1.348 57.824 56.400 0.127 0.000 0.950 63 E CB -0.392 29.359 29.700 0.084 0.000 0.952 63 E HN 1.955 nan 8.360 nan 0.000 0.498 64 G N 3.960 112.812 108.800 0.087 0.000 2.155 64 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.257 64 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.257 64 G C 0.012 174.982 174.900 0.115 0.000 0.983 64 G CA 0.275 45.434 45.100 0.098 0.000 0.676 64 G HN 0.525 nan 8.290 nan 0.000 0.528 65 L N 0.925 122.061 121.223 -0.144 0.000 2.298 65 L HA 0.622 4.955 4.340 -0.012 0.000 0.284 65 L C -1.297 175.359 176.870 -0.357 0.000 1.013 65 L CA -0.792 53.718 54.840 -0.549 0.000 0.824 65 L CB 1.479 42.779 42.059 -1.265 0.000 1.221 65 L HN 0.095 nan 8.230 nan 0.000 0.418 66 D N 3.526 123.763 120.400 -0.271 0.000 2.421 66 D HA 0.440 5.073 4.640 -0.012 0.000 0.254 66 D C -1.436 174.782 176.300 -0.136 0.000 1.238 66 D CA 0.072 53.971 54.000 -0.169 0.000 0.919 66 D CB 1.759 42.505 40.800 -0.090 0.000 1.152 66 D HN 0.411 nan 8.370 nan 0.000 0.552 67 S N 0.747 116.371 115.700 -0.128 0.000 2.618 67 S HA 0.785 5.248 4.470 -0.012 0.000 0.277 67 S C -1.226 173.424 174.600 0.082 0.000 1.138 67 S CA -0.699 57.484 58.200 -0.029 0.000 0.844 67 S CB 1.837 64.996 63.200 -0.068 0.000 1.127 67 S HN 0.491 nan 8.310 nan 0.000 0.474 68 S N 0.984 116.776 115.700 0.154 0.000 2.536 68 S HA 0.718 5.181 4.470 -0.012 0.000 0.271 68 S C -1.729 173.122 174.600 0.418 0.000 1.134 68 S CA -0.724 57.629 58.200 0.255 0.000 0.897 68 S CB 1.407 64.679 63.200 0.120 0.000 1.094 68 S HN 0.731 nan 8.310 nan 0.000 0.473 69 Y N 1.139 121.596 120.300 0.262 0.000 2.391 69 Y HA 0.720 5.263 4.550 -0.011 0.000 0.341 69 Y C -0.423 175.445 175.900 -0.055 0.000 0.965 69 Y CA -0.054 58.114 58.100 0.114 0.000 1.067 69 Y CB 2.127 40.612 38.460 0.041 0.000 1.199 69 Y HN 1.015 nan 8.280 nan 0.000 0.450 70 T N 4.420 118.462 114.554 -0.854 0.000 2.816 70 T HA 0.592 4.935 4.350 -0.012 0.000 0.299 70 T C -1.953 172.173 174.700 -0.956 0.000 1.230 70 T CA -0.583 60.930 62.100 -0.979 0.000 1.007 70 T CB 1.112 69.148 68.868 -1.387 0.000 1.289 70 T HN 0.402 nan 8.240 nan 0.000 0.508 71 V N 4.828 124.329 119.914 -0.689 0.000 2.328 71 V HA 0.372 4.486 4.120 -0.012 0.000 0.278 71 V C 1.153 176.949 176.094 -0.497 0.000 1.021 71 V CA -0.361 61.629 62.300 -0.518 0.000 0.838 71 V CB 0.839 32.468 31.823 -0.323 0.000 0.999 71 V HN 0.817 nan 8.190 nan 0.000 0.447 72 L N 3.741 124.609 121.223 -0.592 0.000 2.095 72 L HA 0.207 4.540 4.340 -0.012 0.000 0.204 72 L C 0.140 176.512 176.870 -0.830 0.000 1.080 72 L CA 1.471 55.822 54.840 -0.814 0.000 0.759 72 L CB -0.067 41.228 42.059 -1.273 0.000 0.914 72 L HN 0.423 nan 8.230 nan 0.000 0.439 73 F N -0.498 119.353 119.950 -0.164 0.000 2.520 73 F HA 0.577 5.096 4.527 -0.012 0.000 0.322 73 F C 0.880 176.605 175.800 -0.125 0.000 1.103 73 F CA -1.248 56.672 58.000 -0.133 0.000 0.926 73 F CB 0.796 39.736 39.000 -0.100 0.000 1.154 73 F HN -0.211 nan 8.300 nan 0.000 0.453 74 G N 1.394 110.252 108.800 0.096 0.000 2.684 74 G HA2 0.123 4.076 3.960 -0.012 0.000 0.255 74 G HA3 0.123 4.076 3.960 -0.012 0.000 0.255 74 G C 0.858 175.803 174.900 0.074 0.000 1.219 74 G CA -0.415 44.716 45.100 0.052 0.000 0.901 74 G HN 0.800 nan 8.290 nan 0.000 0.548 75 K N -0.225 120.223 120.400 0.080 0.000 2.009 75 K HA -0.130 4.183 4.320 -0.012 0.000 0.210 75 K C 2.760 179.443 176.600 0.138 0.000 1.049 75 K CA 1.814 58.183 56.287 0.137 0.000 0.929 75 K CB -0.395 32.178 32.500 0.122 0.000 0.714 75 K HN 0.452 nan 8.250 nan 0.000 0.440 76 A N 1.036 123.909 122.820 0.088 0.000 1.908 76 A HA -0.247 4.066 4.320 -0.012 0.000 0.218 76 A C 2.068 179.685 177.584 0.055 0.000 1.181 76 A CA 1.996 54.075 52.037 0.070 0.000 0.627 76 A CB -0.650 18.376 19.000 0.043 0.000 0.818 76 A HN 0.621 nan 8.150 nan 0.000 0.445 77 E N -0.325 119.896 120.200 0.034 0.000 2.047 77 E HA -0.070 4.273 4.350 -0.012 0.000 0.191 77 E C 2.175 178.735 176.600 -0.068 0.000 0.987 77 E CA 0.952 57.332 56.400 -0.033 0.000 0.799 77 E CB -0.278 29.404 29.700 -0.029 0.000 0.752 77 E HN 0.510 nan 8.360 nan 0.000 0.449 78 A N 1.283 124.104 122.820 0.001 0.000 1.908 78 A HA -0.242 4.071 4.320 -0.012 0.000 0.218 78 A C 1.802 179.516 177.584 0.215 0.000 1.181 78 A CA 1.996 54.034 52.037 0.002 0.000 0.627 78 A CB -0.639 18.133 19.000 -0.380 0.000 0.818 78 A HN 0.300 nan 8.150 nan 0.000 0.445 79 D N -0.619 119.988 120.400 0.346 0.000 2.092 79 D HA -0.187 4.447 4.640 -0.012 0.000 0.193 79 D C 1.979 178.411 176.300 0.220 0.000 0.994 79 D CA 1.608 55.831 54.000 0.373 0.000 0.828 79 D CB -0.427 40.517 40.800 0.239 0.000 0.963 79 D HN 0.772 nan 8.370 nan 0.000 0.450 80 E N 0.489 120.737 120.200 0.080 0.000 2.077 80 E HA -0.170 4.173 4.350 -0.012 0.000 0.193 80 E C 2.278 178.824 176.600 -0.090 0.000 0.989 80 E CA 0.775 57.168 56.400 -0.011 0.000 0.800 80 E CB -0.208 29.468 29.700 -0.040 0.000 0.746 80 E HN 0.269 nan 8.360 nan 0.000 0.452 81 I N 0.411 120.881 120.570 -0.166 0.000 2.179 81 I HA -0.226 3.937 4.170 -0.012 0.000 0.242 81 I C 2.424 178.320 176.117 -0.368 0.000 1.088 81 I CA 1.077 62.161 61.300 -0.361 0.000 1.357 81 I CB -0.421 37.206 38.000 -0.621 0.000 1.051 81 I HN 0.171 nan 8.210 nan 0.000 0.409 82 F N 1.884 121.621 119.950 -0.354 0.000 2.091 82 F HA -0.304 4.216 4.527 -0.012 0.000 0.299 82 F C 2.596 178.332 175.800 -0.107 0.000 1.103 82 F CA 1.898 59.791 58.000 -0.178 0.000 1.228 82 F CB -0.584 38.508 39.000 0.154 0.000 0.984 82 F HN 0.049 nan 8.300 nan 0.000 0.477 83 Q N -0.371 119.320 119.800 -0.182 0.000 2.135 83 Q HA -0.262 4.071 4.340 -0.012 0.000 0.204 83 Q C 2.165 178.011 176.000 -0.257 0.000 0.981 83 Q CA 1.934 57.582 55.803 -0.257 0.000 0.856 83 Q CB -0.253 28.436 28.738 -0.081 0.000 0.902 83 Q HN 0.581 nan 8.270 nan 0.000 0.425 84 E N 0.587 120.654 120.200 -0.222 0.000 2.028 84 E HA -0.167 4.176 4.350 -0.012 0.000 0.191 84 E C 1.782 178.239 176.600 -0.239 0.000 0.988 84 E CA 0.912 57.189 56.400 -0.205 0.000 0.799 84 E CB -0.145 29.437 29.700 -0.197 0.000 0.755 84 E HN 0.269 nan 8.360 nan 0.000 0.447 85 L N 0.828 121.875 121.223 -0.293 0.000 2.013 85 L HA -0.229 4.104 4.340 -0.012 0.000 0.212 85 L C 2.594 179.320 176.870 -0.240 0.000 1.073 85 L CA 1.442 56.121 54.840 -0.269 0.000 0.753 85 L CB -0.575 41.332 42.059 -0.254 0.000 0.890 85 L HN 0.223 nan 8.230 nan 0.000 0.432 86 E N 0.152 120.136 120.200 -0.361 0.000 2.110 86 E HA -0.254 4.089 4.350 -0.012 0.000 0.193 86 E C 2.113 178.609 176.600 -0.174 0.000 0.988 86 E CA 1.189 57.411 56.400 -0.297 0.000 0.804 86 E CB -0.117 29.290 29.700 -0.488 0.000 0.745 86 E HN 0.424 nan 8.360 nan 0.000 0.458 87 K N 0.302 120.593 120.400 -0.182 0.000 2.155 87 K HA -0.110 4.203 4.320 -0.012 0.000 0.203 87 K C 1.638 178.175 176.600 -0.104 0.000 1.052 87 K CA 0.999 57.211 56.287 -0.124 0.000 0.948 87 K CB 0.347 32.775 32.500 -0.120 0.000 0.728 87 K HN -0.071 nan 8.250 nan 0.000 0.448 88 E N -0.077 120.045 120.200 -0.129 0.000 2.330 88 E HA 0.049 4.392 4.350 -0.012 0.000 0.200 88 E C 0.159 176.677 176.600 -0.137 0.000 0.922 88 E CA 0.082 56.408 56.400 -0.124 0.000 0.935 88 E CB 0.431 30.046 29.700 -0.143 0.000 0.917 88 E HN -0.020 nan 8.360 nan 0.000 0.491 89 V N 2.720 122.525 119.914 -0.183 0.000 2.655 89 V HA 0.005 4.118 4.120 -0.012 0.000 0.300 89 V C 0.362 176.295 176.094 -0.268 0.000 1.044 89 V CA 0.430 62.566 62.300 -0.274 0.000 1.095 89 V CB 0.663 32.247 31.823 -0.398 0.000 0.952 89 V HN 0.042 nan 8.190 nan 0.000 0.485 90 E N 3.356 123.404 120.200 -0.254 0.000 2.129 90 E HA 0.403 4.746 4.350 -0.012 0.000 0.268 90 E C -1.499 174.808 176.600 -0.489 0.000 0.900 90 E CA -0.456 55.784 56.400 -0.268 0.000 0.755 90 E CB 1.210 30.800 29.700 -0.183 0.000 1.117 90 E HN 0.623 nan 8.360 nan 0.000 0.410 91 Y N 1.938 122.128 120.300 -0.182 0.000 2.352 91 Y HA 0.266 4.809 4.550 -0.011 0.000 0.326 91 Y C 0.304 176.076 175.900 -0.213 0.000 1.166 91 Y CA -0.778 57.188 58.100 -0.223 0.000 1.182 91 Y CB 0.607 39.019 38.460 -0.080 0.000 1.216 91 Y HN 0.427 nan 8.280 nan 0.000 0.474 92 F N 0.914 120.941 119.950 0.127 0.000 2.545 92 F HA 0.284 4.804 4.527 -0.012 0.000 0.348 92 F C 0.904 176.742 175.800 0.063 0.000 1.163 92 F CA -0.265 57.770 58.000 0.057 0.000 1.331 92 F CB 0.343 39.365 39.000 0.038 0.000 1.138 92 F HN 0.460 nan 8.300 nan 0.000 0.602 93 T N -1.567 113.133 114.554 0.243 0.000 2.864 93 T HA 0.718 5.061 4.350 -0.012 0.000 0.289 93 T C 0.456 175.208 174.700 0.086 0.000 1.082 93 T CA -0.512 61.666 62.100 0.131 0.000 1.009 93 T CB 1.196 70.115 68.868 0.085 0.000 1.234 93 T HN 1.125 nan 8.240 nan 0.000 0.526 94 G N 1.256 110.085 108.800 0.049 0.000 2.685 94 G HA2 -0.182 3.771 3.960 -0.012 0.000 0.329 94 G HA3 -0.182 3.771 3.960 -0.012 0.000 0.329 94 G C 1.426 176.321 174.900 -0.008 0.000 1.271 94 G CA 1.596 46.704 45.100 0.014 0.000 1.003 94 G HN 1.874 nan 8.290 nan 0.000 0.549 95 A N -0.725 122.070 122.820 -0.042 0.000 1.986 95 A HA 0.149 4.462 4.320 -0.012 0.000 0.220 95 A C 2.380 179.909 177.584 -0.092 0.000 1.171 95 A CA 2.248 54.232 52.037 -0.088 0.000 0.640 95 A CB -0.346 18.590 19.000 -0.106 0.000 0.811 95 A HN 1.001 nan 8.150 nan 0.000 0.451 96 L N -1.457 119.717 121.223 -0.082 0.000 2.685 96 L HA 0.289 4.622 4.340 -0.012 0.000 0.233 96 L C 1.315 178.126 176.870 -0.099 0.000 1.173 96 L CA 0.354 55.084 54.840 -0.183 0.000 0.961 96 L CB 0.194 42.044 42.059 -0.347 0.000 1.217 96 L HN 0.365 nan 8.230 nan 0.000 0.478 97 A N -0.083 122.740 122.820 0.004 0.000 2.605 97 A HA 0.391 4.704 4.320 -0.012 0.000 0.292 97 A C 0.382 178.010 177.584 0.072 0.000 1.055 97 A CA -0.360 51.716 52.037 0.066 0.000 0.969 97 A CB 0.245 19.309 19.000 0.105 0.000 1.236 97 A HN 0.216 nan 8.150 nan 0.000 0.534 98 R N 0.028 120.570 120.500 0.070 0.000 2.534 98 R HA 0.579 4.912 4.340 -0.012 0.000 0.301 98 R C -0.700 175.751 176.300 0.251 0.000 0.961 98 R CA -0.489 55.712 56.100 0.168 0.000 0.871 98 R CB 2.466 32.859 30.300 0.156 0.000 1.170 98 R HN 0.251 nan 8.270 nan 0.000 0.446 99 V N -0.623 119.439 119.914 0.245 0.000 3.019 99 V HA 0.500 4.613 4.120 -0.012 0.000 0.317 99 V C -0.601 175.438 176.094 -0.091 0.000 1.094 99 V CA -1.023 61.336 62.300 0.099 0.000 1.000 99 V CB 1.951 33.798 31.823 0.041 0.000 1.060 99 V HN 0.726 nan 8.190 nan 0.000 0.443 100 Q N 1.223 120.693 119.800 -0.549 0.000 2.347 100 Q HA 0.716 5.049 4.340 -0.012 0.000 0.262 100 Q C -1.743 174.033 176.000 -0.374 0.000 0.980 100 Q CA -0.458 54.799 55.803 -0.910 0.000 0.867 100 Q CB 1.867 29.640 28.738 -1.607 0.000 1.242 100 Q HN 0.818 nan 8.270 nan 0.000 0.453 101 V N 4.598 124.420 119.914 -0.154 0.000 2.686 101 V HA 0.349 4.462 4.120 -0.012 0.000 0.306 101 V C -0.437 175.752 176.094 0.158 0.000 1.065 101 V CA -0.705 61.610 62.300 0.024 0.000 0.894 101 V CB 1.430 33.341 31.823 0.147 0.000 1.004 101 V HN 0.956 nan 8.190 nan 0.000 0.424 102 F N 3.683 123.602 119.950 -0.050 0.000 3.067 102 F HA -0.189 4.332 4.527 -0.010 0.000 0.279 102 F C 1.603 177.378 175.800 -0.041 0.000 0.945 102 F CA 1.655 59.638 58.000 -0.028 0.000 0.948 102 F CB -0.939 38.063 39.000 0.003 0.000 0.898 102 F HN 1.131 nan 8.300 nan 0.000 0.746 103 G N -0.655 108.126 108.800 -0.031 0.000 2.184 103 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.264 103 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.264 103 G C 0.263 175.115 174.900 -0.081 0.000 0.975 103 G CA 0.406 45.471 45.100 -0.058 0.000 0.642 103 G HN 0.398 nan 8.290 nan 0.000 0.536 104 K N -0.902 119.435 120.400 -0.106 0.000 2.375 104 K HA 0.509 4.822 4.320 -0.012 0.000 0.249 104 K C -0.934 175.446 176.600 -0.367 0.000 0.942 104 K CA -0.836 55.356 56.287 -0.158 0.000 0.806 104 K CB 1.627 34.080 32.500 -0.078 0.000 1.227 104 K HN 0.128 nan 8.250 nan 0.000 0.430 105 W N 2.115 123.255 121.300 -0.267 0.000 2.417 105 W HA 0.309 4.964 4.660 -0.009 0.000 0.317 105 W C 0.611 176.865 176.519 -0.443 0.000 1.121 105 W CA -0.155 57.056 57.345 -0.223 0.000 1.208 105 W CB 0.864 30.247 29.460 -0.128 0.000 1.253 105 W HN 0.333 nan 8.180 nan 0.000 0.533 106 H N 0.862 120.073 119.070 0.234 0.000 2.851 106 H HA 0.290 4.839 4.556 -0.013 0.000 0.372 106 H C -0.692 174.716 175.328 0.134 0.000 1.158 106 H CA -0.998 55.139 56.048 0.148 0.000 1.159 106 H CB 2.019 31.839 29.762 0.096 0.000 1.757 106 H HN 0.141 nan 8.280 nan 0.000 0.546 107 S N 1.690 117.521 115.700 0.217 0.000 2.549 107 S HA 0.113 4.576 4.470 -0.012 0.000 0.279 107 S C 0.785 175.461 174.600 0.125 0.000 1.321 107 S CA -0.778 57.507 58.200 0.142 0.000 1.054 107 S CB 0.433 63.691 63.200 0.096 0.000 0.899 107 S HN 0.422 nan 8.310 nan 0.000 0.497 108 V N 2.611 122.582 119.914 0.094 0.000 2.655 108 V HA 0.301 4.415 4.120 -0.012 0.000 0.300 108 V C -2.049 174.039 176.094 -0.010 0.000 1.044 108 V CA -1.525 60.806 62.300 0.052 0.000 1.095 108 V CB -0.097 31.770 31.823 0.074 0.000 0.952 108 V HN 0.682 nan 8.190 nan 0.000 0.485 109 P HA 0.304 nan 4.420 nan 0.000 0.218 109 P C -0.205 177.018 177.300 -0.127 0.000 1.793 109 P CA -0.056 62.957 63.100 -0.145 0.000 0.941 109 P CB -0.352 31.123 31.700 -0.375 0.000 1.919 110 R N -1.225 119.215 120.500 -0.101 0.000 3.197 110 R HA 0.438 4.771 4.340 -0.012 0.000 0.271 110 R C -1.554 174.639 176.300 -0.178 0.000 0.931 110 R CA -1.053 54.938 56.100 -0.182 0.000 0.805 110 R CB 0.428 30.513 30.300 -0.358 0.000 1.572 110 R HN -0.207 nan 8.270 nan 0.000 0.462 111 K N 0.520 120.744 120.400 -0.293 0.000 2.318 111 K HA 0.406 4.719 4.320 -0.012 0.000 0.249 111 K C -1.092 175.466 176.600 -0.070 0.000 0.942 111 K CA -0.780 55.355 56.287 -0.254 0.000 0.808 111 K CB 2.427 34.550 32.500 -0.627 0.000 1.189 111 K HN 0.411 nan 8.250 nan 0.000 0.428 112 Q N 0.646 120.594 119.800 0.247 0.000 2.372 112 Q HA 0.701 5.034 4.340 -0.012 0.000 0.273 112 Q C -1.492 174.808 176.000 0.500 0.000 1.078 112 Q CA -0.978 55.072 55.803 0.413 0.000 0.806 112 Q CB 2.502 31.475 28.738 0.392 0.000 1.332 112 Q HN 0.680 nan 8.270 nan 0.000 0.435 113 A N 0.937 123.933 122.820 0.294 0.000 2.539 113 A HA 0.877 5.190 4.320 -0.012 0.000 0.296 113 A C -0.990 176.623 177.584 0.049 0.000 1.073 113 A CA -0.693 51.270 52.037 -0.123 0.000 0.700 113 A CB 1.880 20.610 19.000 -0.449 0.000 1.296 113 A HN 0.640 nan 8.150 nan 0.000 0.405 114 T N -0.896 113.599 114.554 -0.098 0.000 2.879 114 T HA 0.720 5.063 4.350 -0.012 0.000 0.290 114 T C -1.146 173.202 174.700 -0.586 0.000 0.993 114 T CA -0.327 61.660 62.100 -0.188 0.000 0.975 114 T CB 0.581 69.508 68.868 0.099 0.000 0.981 114 T HN 0.459 nan 8.240 nan 0.000 0.439 115 Y N 1.011 120.856 120.300 -0.759 0.000 2.499 115 Y HA 0.800 5.343 4.550 -0.012 0.000 0.347 115 Y C 0.796 175.913 175.900 -1.305 0.000 0.987 115 Y CA -0.482 57.097 58.100 -0.868 0.000 1.044 115 Y CB 2.916 40.931 38.460 -0.741 0.000 1.245 115 Y HN 1.321 nan 8.280 nan 0.000 0.461 116 G N 0.858 108.946 108.800 -1.187 0.000 2.313 116 G HA2 0.143 4.096 3.960 -0.012 0.000 0.296 116 G HA3 0.143 4.096 3.960 -0.012 0.000 0.296 116 G C -2.197 172.533 174.900 -0.284 0.000 1.356 116 G CA -1.208 43.344 45.100 -0.913 0.000 0.833 116 G HN 0.356 nan 8.290 nan 0.000 0.552 117 D N 0.986 121.570 120.400 0.307 0.000 2.458 117 D HA 0.461 5.094 4.640 -0.012 0.000 0.243 117 D C 1.149 177.568 176.300 0.198 0.000 1.146 117 D CA 1.008 55.223 54.000 0.358 0.000 0.877 117 D CB 1.262 42.295 40.800 0.389 0.000 1.176 117 D HN 0.814 nan 8.370 nan 0.000 0.461 118 A N 1.710 124.621 122.820 0.152 0.000 2.561 118 A HA 0.411 4.724 4.320 -0.012 0.000 0.234 118 A C 1.586 179.235 177.584 0.109 0.000 1.055 118 A CA 0.705 52.804 52.037 0.104 0.000 0.756 118 A CB -0.111 18.941 19.000 0.087 0.000 0.986 118 A HN 0.917 nan 8.150 nan 0.000 0.505 119 G N 0.636 109.491 108.800 0.092 0.000 2.258 119 G HA2 -0.197 3.756 3.960 -0.012 0.000 0.233 119 G HA3 -0.197 3.756 3.960 -0.012 0.000 0.233 119 G C 0.234 175.190 174.900 0.093 0.000 1.006 119 G CA 0.187 45.337 45.100 0.082 0.000 0.620 119 G HN 0.865 nan 8.290 nan 0.000 0.511 120 L N 1.750 123.052 121.223 0.132 0.000 2.436 120 L HA 0.636 4.969 4.340 -0.012 0.000 0.265 120 L C 0.993 177.953 176.870 0.150 0.000 1.168 120 L CA 0.432 55.353 54.840 0.135 0.000 0.815 120 L CB 1.270 43.450 42.059 0.200 0.000 1.109 120 L HN 0.496 nan 8.230 nan 0.000 0.462 121 T N -1.629 112.975 114.554 0.084 0.000 2.916 121 T HA 0.446 4.790 4.350 -0.012 0.000 0.305 121 T C -1.317 173.416 174.700 0.055 0.000 1.119 121 T CA -0.690 61.474 62.100 0.107 0.000 1.008 121 T CB 1.682 70.589 68.868 0.065 0.000 1.129 121 T HN 0.343 nan 8.240 nan 0.000 0.480 122 Y N 1.354 121.610 120.300 -0.073 0.000 2.350 122 Y HA 0.640 5.184 4.550 -0.011 0.000 0.338 122 Y C -0.690 175.225 175.900 0.026 0.000 0.961 122 Y CA -0.906 57.141 58.100 -0.089 0.000 1.100 122 Y CB 2.052 40.426 38.460 -0.143 0.000 1.179 122 Y HN 0.930 nan 8.280 nan 0.000 0.454 123 T N 8.330 122.747 114.554 -0.228 0.000 2.786 123 T HA 0.608 4.951 4.350 -0.012 0.000 0.283 123 T C -1.375 173.120 174.700 -0.341 0.000 0.992 123 T CA -0.335 61.587 62.100 -0.296 0.000 0.954 123 T CB 0.018 68.801 68.868 -0.141 0.000 0.934 123 T HN 0.423 nan 8.240 nan 0.000 0.440 124 F N -0.430 119.287 119.950 -0.390 0.000 2.601 124 F HA 0.654 5.174 4.527 -0.013 0.000 0.309 124 F C 0.435 176.128 175.800 -0.178 0.000 1.089 124 F CA -1.303 56.520 58.000 -0.295 0.000 0.940 124 F CB 0.965 39.756 39.000 -0.348 0.000 1.273 124 F HN 0.495 nan 8.300 nan 0.000 0.450 125 S N 1.248 116.950 115.700 0.004 0.000 3.581 125 S HA 0.050 4.513 4.470 -0.012 0.000 0.354 125 S C 1.188 175.674 174.600 -0.190 0.000 1.059 125 S CA 1.233 59.395 58.200 -0.063 0.000 1.060 125 S CB -1.878 61.349 63.200 0.044 0.000 0.908 125 S HN 2.523 nan 8.310 nan 0.000 0.475 126 G N -1.213 107.480 108.800 -0.178 0.000 2.179 126 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.260 126 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.260 126 G C -0.196 174.669 174.900 -0.058 0.000 0.977 126 G CA 0.327 45.348 45.100 -0.132 0.000 0.641 126 G HN 1.202 nan 8.290 nan 0.000 0.533 127 L N 1.434 122.522 121.223 -0.225 0.000 2.341 127 L HA 0.847 5.180 4.340 -0.012 0.000 0.278 127 L C -0.072 176.576 176.870 -0.371 0.000 1.005 127 L CA -0.350 54.323 54.840 -0.278 0.000 0.818 127 L CB 2.167 43.990 42.059 -0.395 0.000 1.259 127 L HN 0.042 nan 8.230 nan 0.000 0.418 128 T N 6.142 120.543 114.554 -0.256 0.000 2.797 128 T HA 0.623 4.966 4.350 -0.012 0.000 0.279 128 T C -0.544 174.021 174.700 -0.224 0.000 0.991 128 T CA -0.261 61.715 62.100 -0.206 0.000 0.979 128 T CB 0.796 69.593 68.868 -0.119 0.000 0.943 128 T HN 0.437 nan 8.240 nan 0.000 0.444 129 L N 2.538 123.681 121.223 -0.133 0.000 2.356 129 L HA 0.508 4.841 4.340 -0.012 0.000 0.277 129 L C 0.143 177.078 176.870 0.107 0.000 0.996 129 L CA -0.783 53.986 54.840 -0.119 0.000 0.822 129 L CB 1.933 43.983 42.059 -0.016 0.000 1.256 129 L HN 0.551 nan 8.230 nan 0.000 0.413 130 S N 3.871 119.607 115.700 0.061 0.000 2.525 130 S HA 0.455 4.918 4.470 -0.012 0.000 0.278 130 S C -2.339 172.356 174.600 0.157 0.000 1.234 130 S CA -1.080 57.199 58.200 0.133 0.000 1.058 130 S CB 1.232 64.469 63.200 0.061 0.000 0.983 130 S HN 0.384 nan 8.310 nan 0.000 0.495 131 P HA 0.248 nan 4.420 nan 0.000 0.275 131 P C -0.956 176.212 177.300 -0.220 0.000 1.227 131 P CA -0.494 62.532 63.100 -0.123 0.000 0.781 131 P CB 0.560 32.196 31.700 -0.108 0.000 0.906 132 K N 4.010 124.120 120.400 -0.483 0.000 2.185 132 K HA 0.365 4.678 4.320 -0.012 0.000 0.271 132 K C -2.182 174.207 176.600 -0.350 0.000 1.013 132 K CA -1.909 54.085 56.287 -0.490 0.000 0.943 132 K CB -0.345 31.612 32.500 -0.905 0.000 0.998 132 K HN 0.336 nan 8.250 nan 0.000 0.468 133 P HA -0.096 nan 4.420 nan 0.000 0.265 133 P C -0.865 176.504 177.300 0.115 0.000 1.193 133 P CA -0.034 63.057 63.100 -0.015 0.000 0.765 133 P CB 0.273 32.007 31.700 0.057 0.000 0.823 134 W N 3.605 124.997 121.300 0.154 0.000 2.470 134 W HA 0.043 4.696 4.660 -0.011 0.000 0.341 134 W C 0.964 177.524 176.519 0.068 0.000 1.199 134 W CA 0.152 57.574 57.345 0.128 0.000 1.339 134 W CB -0.430 29.080 29.460 0.083 0.000 1.178 134 W HN 0.239 nan 8.180 nan 0.000 0.578 135 I N 0.354 121.065 120.570 0.236 0.000 2.740 135 I HA 0.446 4.609 4.170 -0.012 0.000 0.303 135 I C -1.970 174.183 176.117 0.060 0.000 1.044 135 I CA -2.985 58.367 61.300 0.086 0.000 1.064 135 I CB 1.894 39.872 38.000 -0.037 0.000 1.249 135 I HN 0.141 nan 8.210 nan 0.000 0.433 136 P HA -0.262 nan 4.420 nan 0.000 0.219 136 P C 1.776 179.065 177.300 -0.017 0.000 1.161 136 P CA 1.498 64.598 63.100 -0.000 0.000 0.909 136 P CB 0.125 31.813 31.700 -0.021 0.000 0.793 137 V N -1.002 118.879 119.914 -0.056 0.000 2.407 137 V HA -0.216 3.897 4.120 -0.012 0.000 0.248 137 V C 2.177 178.252 176.094 -0.032 0.000 1.055 137 V CA 1.701 63.950 62.300 -0.085 0.000 1.049 137 V CB -1.004 30.729 31.823 -0.150 0.000 0.662 137 V HN 0.007 nan 8.190 nan 0.000 0.455 138 L N -0.465 120.765 121.223 0.011 0.000 2.109 138 L HA -0.070 4.263 4.340 -0.012 0.000 0.207 138 L C 2.630 179.664 176.870 0.274 0.000 1.086 138 L CA 1.627 56.571 54.840 0.173 0.000 0.760 138 L CB -0.690 41.453 42.059 0.141 0.000 0.910 138 L HN 0.368 nan 8.230 nan 0.000 0.437 139 E N 0.193 120.485 120.200 0.153 0.000 2.106 139 E HA -0.241 4.102 4.350 -0.012 0.000 0.192 139 E C 2.194 178.781 176.600 -0.022 0.000 0.984 139 E CA 0.720 57.104 56.400 -0.026 0.000 0.806 139 E CB -0.176 29.470 29.700 -0.090 0.000 0.750 139 E HN 0.360 nan 8.360 nan 0.000 0.458 140 R N 1.199 121.704 120.500 0.008 0.000 2.103 140 R HA -0.174 4.159 4.340 -0.012 0.000 0.242 140 R C 2.252 178.591 176.300 0.064 0.000 1.142 140 R CA 1.382 57.489 56.100 0.011 0.000 0.960 140 R CB -0.217 30.068 30.300 -0.026 0.000 0.858 140 R HN 0.163 nan 8.270 nan 0.000 0.439 141 I N -0.048 120.582 120.570 0.100 0.000 2.286 141 I HA -0.204 3.959 4.170 -0.012 0.000 0.245 141 I C 2.856 178.935 176.117 -0.064 0.000 1.104 141 I CA 0.869 62.278 61.300 0.182 0.000 1.397 141 I CB -0.424 37.789 38.000 0.355 0.000 1.072 141 I HN 0.225 nan 8.210 nan 0.000 0.417 142 R N 1.361 121.721 120.500 -0.233 0.000 2.082 142 R HA -0.231 4.102 4.340 -0.012 0.000 0.234 142 R C 1.899 178.049 176.300 -0.250 0.000 1.136 142 R CA 2.470 58.225 56.100 -0.574 0.000 0.935 142 R CB -0.331 29.800 30.300 -0.281 0.000 0.842 142 R HN 0.251 nan 8.270 nan 0.000 0.430 143 D N -0.753 119.578 120.400 -0.116 0.000 2.158 143 D HA -0.194 4.439 4.640 -0.012 0.000 0.197 143 D C 1.796 178.099 176.300 0.004 0.000 0.995 143 D CA 1.621 55.591 54.000 -0.051 0.000 0.846 143 D CB -0.455 40.325 40.800 -0.033 0.000 0.941 143 D HN 0.458 nan 8.370 nan 0.000 0.456 144 H N 0.252 119.303 119.070 -0.032 0.000 2.276 144 H HA -0.028 4.521 4.556 -0.012 0.000 0.301 144 H C 2.062 177.374 175.328 -0.026 0.000 1.073 144 H CA 1.467 57.522 56.048 0.012 0.000 1.311 144 H CB -0.382 29.456 29.762 0.126 0.000 1.379 144 H HN -0.101 nan 8.280 nan 0.000 0.494 145 V N -0.034 119.836 119.914 -0.073 0.000 2.282 145 V HA -0.321 3.792 4.120 -0.012 0.000 0.249 145 V C 2.536 178.602 176.094 -0.047 0.000 1.057 145 V CA 2.185 64.404 62.300 -0.136 0.000 1.032 145 V CB -0.777 30.868 31.823 -0.296 0.000 0.645 145 V HN 0.491 nan 8.190 nan 0.000 0.447 146 S N 0.207 115.909 115.700 0.003 0.000 2.383 146 S HA -0.162 4.301 4.470 -0.012 0.000 0.229 146 S C 2.040 176.629 174.600 -0.018 0.000 1.030 146 S CA 1.379 59.623 58.200 0.074 0.000 1.002 146 S CB -0.718 62.515 63.200 0.054 0.000 0.829 146 S HN 0.730 nan 8.310 nan 0.000 0.467 147 G N 1.122 109.869 108.800 -0.089 0.000 2.421 147 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.216 147 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.216 147 G C 1.390 176.221 174.900 -0.115 0.000 1.171 147 G CA 1.031 46.064 45.100 -0.112 0.000 0.775 147 G HN 0.447 nan 8.290 nan 0.000 0.543 148 V N 1.477 121.283 119.914 -0.179 0.000 2.809 148 V HA -0.073 4.040 4.120 -0.012 0.000 0.256 148 V C 2.898 179.024 176.094 0.053 0.000 1.080 148 V CA 2.221 64.470 62.300 -0.086 0.000 1.102 148 V CB -0.317 31.413 31.823 -0.155 0.000 0.705 148 V HN 0.679 nan 8.190 nan 0.000 0.475 149 T N -4.355 110.223 114.554 0.039 0.000 2.971 149 T HA 0.333 4.676 4.350 -0.012 0.000 0.252 149 T C 1.662 176.359 174.700 -0.006 0.000 1.022 149 T CA 0.824 62.951 62.100 0.044 0.000 0.980 149 T CB 0.852 69.785 68.868 0.108 0.000 1.044 149 T HN 0.767 nan 8.240 nan 0.000 0.501 150 G N 1.613 110.405 108.800 -0.015 0.000 2.196 150 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.268 150 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.268 150 G C 0.041 174.899 174.900 -0.070 0.000 0.975 150 G CA 0.339 45.415 45.100 -0.040 0.000 0.648 150 G HN 0.647 nan 8.290 nan 0.000 0.538 151 Q N -0.172 119.586 119.800 -0.071 0.000 2.212 151 Q HA 0.666 4.999 4.340 -0.012 0.000 0.238 151 Q C -0.037 175.755 176.000 -0.347 0.000 0.955 151 Q CA 0.156 55.828 55.803 -0.219 0.000 0.906 151 Q CB 1.703 30.309 28.738 -0.219 0.000 1.215 151 Q HN 0.269 nan 8.270 nan 0.000 0.478 152 T N 0.403 114.584 114.554 -0.622 0.000 2.900 152 T HA 0.743 5.086 4.350 -0.012 0.000 0.295 152 T C -1.610 172.649 174.700 -0.736 0.000 1.044 152 T CA -0.418 61.398 62.100 -0.473 0.000 0.995 152 T CB 0.472 69.222 68.868 -0.197 0.000 1.072 152 T HN 0.330 nan 8.240 nan 0.000 0.473 153 F N 3.205 123.197 119.950 0.070 0.000 2.588 153 F HA 0.449 4.969 4.527 -0.012 0.000 0.310 153 F C 0.851 176.824 175.800 0.288 0.000 1.082 153 F CA -1.044 57.076 58.000 0.199 0.000 0.929 153 F CB 1.898 41.066 39.000 0.280 0.000 1.254 153 F HN 0.590 nan 8.300 nan 0.000 0.455 154 N N 0.751 119.804 118.700 0.588 0.000 2.160 154 N HA 0.231 4.964 4.740 -0.012 0.000 0.226 154 N C -0.927 175.076 175.510 0.821 0.000 1.256 154 N CA 0.042 53.484 53.050 0.653 0.000 0.890 154 N CB 0.753 39.484 38.487 0.408 0.000 1.116 154 N HN 0.478 nan 8.380 nan 0.000 0.517 155 F N -0.116 120.168 119.950 0.556 0.000 2.665 155 F HA 0.603 5.123 4.527 -0.012 0.000 0.308 155 F C -1.779 174.147 175.800 0.210 0.000 1.112 155 F CA -0.957 57.181 58.000 0.230 0.000 0.972 155 F CB 1.930 40.996 39.000 0.111 0.000 1.295 155 F HN -0.183 nan 8.300 nan 0.000 0.440 156 V N 6.408 126.091 119.914 -0.384 0.000 2.668 156 V HA 0.626 4.739 4.120 -0.012 0.000 0.304 156 V C -2.020 173.878 176.094 -0.327 0.000 1.071 156 V CA -0.642 61.458 62.300 -0.333 0.000 0.894 156 V CB 1.832 33.286 31.823 -0.616 0.000 1.008 156 V HN 0.770 nan 8.190 nan 0.000 0.425 157 L N 7.830 129.036 121.223 -0.030 0.000 2.289 157 L HA 0.696 5.029 4.340 -0.012 0.000 0.285 157 L C -0.669 176.236 176.870 0.058 0.000 1.049 157 L CA 0.314 55.230 54.840 0.128 0.000 0.804 157 L CB 1.253 43.520 42.059 0.348 0.000 1.195 157 L HN 0.630 nan 8.230 nan 0.000 0.428 158 I N 5.317 125.944 120.570 0.096 0.000 2.378 158 I HA 0.394 4.557 4.170 -0.012 0.000 0.291 158 I C -0.399 175.857 176.117 0.233 0.000 0.992 158 I CA -0.437 60.936 61.300 0.123 0.000 1.154 158 I CB 1.226 39.261 38.000 0.057 0.000 1.315 158 I HN 0.591 nan 8.210 nan 0.000 0.448 159 N N 6.300 125.113 118.700 0.189 0.000 2.372 159 N HA 0.374 5.107 4.740 -0.012 0.000 0.285 159 N C -1.019 174.430 175.510 -0.102 0.000 1.008 159 N CA -0.630 52.429 53.050 0.014 0.000 0.880 159 N CB 2.695 41.177 38.487 -0.009 0.000 1.239 159 N HN 0.510 nan 8.380 nan 0.000 0.484 160 R N 2.951 123.265 120.500 -0.310 0.000 2.360 160 R HA 0.284 4.617 4.340 -0.012 0.000 0.318 160 R C -1.285 174.770 176.300 -0.409 0.000 0.950 160 R CA -0.493 55.451 56.100 -0.259 0.000 0.837 160 R CB 0.540 30.633 30.300 -0.346 0.000 1.165 160 R HN 0.470 nan 8.270 nan 0.000 0.458 161 Y N 4.832 125.162 120.300 0.049 0.000 2.491 161 Y HA 0.137 4.679 4.550 -0.012 0.000 0.334 161 Y C 1.248 177.176 175.900 0.047 0.000 0.969 161 Y CA -0.684 57.443 58.100 0.046 0.000 1.241 161 Y CB 1.556 40.064 38.460 0.082 0.000 1.105 161 Y HN 0.607 nan 8.280 nan 0.000 0.503 162 K N 0.244 120.710 120.400 0.110 0.000 2.152 162 K HA -0.123 4.190 4.320 -0.012 0.000 0.206 162 K C -0.412 176.255 176.600 0.111 0.000 1.048 162 K CA 1.881 58.219 56.287 0.086 0.000 0.933 162 K CB 0.016 32.537 32.500 0.034 0.000 0.721 162 K HN 0.686 nan 8.250 nan 0.000 0.447 163 D N -3.298 117.180 120.400 0.129 0.000 2.779 163 D HA 0.126 4.759 4.640 -0.012 0.000 0.331 163 D C 0.728 177.099 176.300 0.119 0.000 1.331 163 D CA -0.251 53.814 54.000 0.107 0.000 0.866 163 D CB 0.035 40.881 40.800 0.076 0.000 1.409 163 D HN -0.094 nan 8.370 nan 0.000 0.486 164 G N -0.646 108.203 108.800 0.082 0.000 2.537 164 G HA2 -0.197 3.757 3.960 -0.012 0.000 0.220 164 G HA3 -0.197 3.757 3.960 -0.012 0.000 0.220 164 G C 0.974 175.932 174.900 0.097 0.000 1.111 164 G CA 1.145 46.287 45.100 0.070 0.000 0.748 164 G HN 0.347 nan 8.290 nan 0.000 0.564 165 S N -0.093 115.677 115.700 0.118 0.000 2.501 165 S HA 0.099 4.562 4.470 -0.012 0.000 0.220 165 S C 0.421 175.178 174.600 0.263 0.000 0.997 165 S CA -0.217 58.072 58.200 0.148 0.000 0.919 165 S CB 0.153 63.417 63.200 0.107 0.000 0.778 165 S HN 0.308 nan 8.310 nan 0.000 0.523 166 D N 2.039 122.585 120.400 0.243 0.000 2.302 166 D HA 0.348 4.981 4.640 -0.012 0.000 0.248 166 D C 0.324 176.879 176.300 0.425 0.000 1.094 166 D CA 0.210 54.380 54.000 0.283 0.000 0.897 166 D CB 0.593 41.542 40.800 0.248 0.000 1.200 166 D HN 0.473 nan 8.370 nan 0.000 0.429 167 H N -0.488 118.786 119.070 0.341 0.000 2.918 167 H HA 0.567 5.116 4.556 -0.011 0.000 0.303 167 H C -1.398 174.147 175.328 0.362 0.000 1.380 167 H CA -0.951 55.253 56.048 0.260 0.000 1.134 167 H CB 0.915 30.741 29.762 0.107 0.000 1.842 167 H HN 0.363 nan 8.280 nan 0.000 0.533 168 I N 1.283 122.078 120.570 0.374 0.000 2.571 168 I HA 0.340 4.503 4.170 -0.012 0.000 0.289 168 I C -0.496 175.807 176.117 0.309 0.000 1.115 168 I CA -0.411 61.071 61.300 0.304 0.000 1.045 168 I CB 1.034 39.264 38.000 0.384 0.000 1.238 168 I HN 0.699 nan 8.210 nan 0.000 0.424 169 C N 4.867 124.330 119.300 0.272 0.000 2.700 169 C HA 0.118 4.571 4.460 -0.012 0.000 0.397 169 C C 0.668 175.800 174.990 0.237 0.000 1.301 169 C CA -0.137 59.014 59.018 0.222 0.000 2.219 169 C CB 0.233 28.072 27.740 0.165 0.000 2.699 169 C HN 0.774 nan 8.230 nan 0.000 0.669 170 E N 3.354 123.635 120.200 0.135 0.000 2.558 170 E HA 0.071 4.414 4.350 -0.012 0.000 0.255 170 E C 0.131 176.877 176.600 0.244 0.000 0.968 170 E CA 0.695 57.154 56.400 0.099 0.000 0.939 170 E CB 0.217 29.924 29.700 0.012 0.000 0.921 170 E HN 0.909 nan 8.360 nan 0.000 0.477 171 H N 2.482 121.581 119.070 0.048 0.000 2.948 171 H HA 0.509 5.057 4.556 -0.013 0.000 0.315 171 H C -0.948 174.210 175.328 -0.284 0.000 1.360 171 H CA -1.244 54.825 56.048 0.035 0.000 1.125 171 H CB 0.715 30.449 29.762 -0.048 0.000 1.844 171 H HN 0.472 nan 8.280 nan 0.000 0.529 172 R N 0.208 120.557 120.500 -0.252 0.000 2.711 172 R HA 0.257 4.590 4.340 -0.012 0.000 0.284 172 R C -1.203 175.141 176.300 0.073 0.000 0.968 172 R CA -0.904 55.011 56.100 -0.309 0.000 0.924 172 R CB 1.273 31.304 30.300 -0.448 0.000 1.162 172 R HN 0.530 nan 8.270 nan 0.000 0.465 173 D N 1.657 122.163 120.400 0.176 0.000 2.631 173 D HA 0.042 4.675 4.640 -0.012 0.000 0.227 173 D C -0.090 176.325 176.300 0.193 0.000 1.146 173 D CA 0.087 54.251 54.000 0.273 0.000 1.009 173 D CB 0.450 41.470 40.800 0.366 0.000 1.057 173 D HN 0.415 nan 8.370 nan 0.000 0.509 174 D N -0.300 120.179 120.400 0.131 0.000 2.368 174 D HA -0.011 4.622 4.640 -0.012 0.000 0.218 174 D C 0.039 176.403 176.300 0.106 0.000 1.112 174 D CA -0.287 53.766 54.000 0.089 0.000 0.834 174 D CB -0.006 40.805 40.800 0.018 0.000 0.953 174 D HN 0.102 nan 8.370 nan 0.000 0.505 175 E N 0.970 121.266 120.200 0.161 0.000 2.392 175 E HA 0.099 4.443 4.350 -0.012 0.000 0.264 175 E C 1.577 178.261 176.600 0.141 0.000 1.024 175 E CA -0.102 56.395 56.400 0.161 0.000 0.903 175 E CB 0.831 30.682 29.700 0.251 0.000 0.963 175 E HN 0.227 nan 8.360 nan 0.000 0.432 176 R N 3.112 123.670 120.500 0.096 0.000 2.105 176 R HA -0.193 4.140 4.340 -0.012 0.000 0.239 176 R C 1.248 177.590 176.300 0.070 0.000 1.135 176 R CA 1.577 57.718 56.100 0.069 0.000 0.967 176 R CB -0.482 29.846 30.300 0.046 0.000 0.861 176 R HN 0.570 nan 8.270 nan 0.000 0.442 177 E N 2.164 122.420 120.200 0.094 0.000 2.516 177 E HA -0.058 4.285 4.350 -0.012 0.000 0.199 177 E C 0.155 176.774 176.600 0.032 0.000 1.069 177 E CA 0.282 56.721 56.400 0.064 0.000 0.876 177 E CB -0.154 29.590 29.700 0.072 0.000 0.843 177 E HN 0.412 nan 8.360 nan 0.000 0.530 178 L N 1.783 123.037 121.223 0.052 0.000 2.367 178 L HA 0.309 4.642 4.340 -0.012 0.000 0.275 178 L C 0.588 177.464 176.870 0.009 0.000 1.129 178 L CA -0.609 54.242 54.840 0.018 0.000 0.839 178 L CB 0.922 43.013 42.059 0.053 0.000 1.133 178 L HN -0.051 nan 8.230 nan 0.000 0.453 179 A N 4.955 127.772 122.820 -0.006 0.000 2.540 179 A HA 0.366 4.679 4.320 -0.012 0.000 0.239 179 A C -2.181 175.370 177.584 -0.054 0.000 1.061 179 A CA -0.856 51.166 52.037 -0.024 0.000 0.758 179 A CB -0.647 18.335 19.000 -0.029 0.000 0.991 179 A HN 0.479 nan 8.150 nan 0.000 0.502 180 P HA 0.379 nan 4.420 nan 0.000 0.271 180 P C 1.136 178.301 177.300 -0.226 0.000 1.216 180 P CA 1.235 64.246 63.100 -0.148 0.000 0.771 180 P CB 1.057 32.699 31.700 -0.097 0.000 0.864 181 G N 2.065 110.586 108.800 -0.464 0.000 2.454 181 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.225 181 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.225 181 G C 0.381 175.162 174.900 -0.199 0.000 1.138 181 G CA 0.280 45.136 45.100 -0.408 0.000 0.667 181 G HN 0.841 nan 8.290 nan 0.000 0.512 182 S N 3.166 118.790 115.700 -0.127 0.000 2.560 182 S HA 0.549 5.012 4.470 -0.012 0.000 0.284 182 S C -1.359 173.250 174.600 0.015 0.000 1.327 182 S CA -0.128 58.035 58.200 -0.062 0.000 1.055 182 S CB 1.573 64.730 63.200 -0.072 0.000 0.868 182 S HN 0.696 nan 8.310 nan 0.000 0.506 183 P HA 0.398 nan 4.420 nan 0.000 0.276 183 P C -0.616 176.845 177.300 0.268 0.000 1.261 183 P CA -0.664 62.527 63.100 0.152 0.000 0.800 183 P CB 0.432 32.219 31.700 0.145 0.000 1.066 184 I N -0.029 120.701 120.570 0.266 0.000 2.441 184 I HA 0.425 4.588 4.170 -0.012 0.000 0.295 184 I C 0.222 176.490 176.117 0.252 0.000 0.994 184 I CA -0.936 60.536 61.300 0.286 0.000 1.144 184 I CB 1.351 39.477 38.000 0.209 0.000 1.314 184 I HN 0.373 nan 8.210 nan 0.000 0.445 185 A N 4.355 127.305 122.820 0.216 0.000 2.267 185 A HA 0.495 4.808 4.320 -0.012 0.000 0.315 185 A C -0.086 177.580 177.584 0.136 0.000 1.297 185 A CA -0.418 51.688 52.037 0.115 0.000 0.865 185 A CB 0.812 19.717 19.000 -0.158 0.000 1.165 185 A HN 0.642 nan 8.150 nan 0.000 0.513 186 S N 2.768 118.520 115.700 0.086 0.000 2.461 186 S HA 0.551 5.014 4.470 -0.012 0.000 0.322 186 S C -0.567 174.054 174.600 0.034 0.000 1.063 186 S CA -0.376 57.846 58.200 0.037 0.000 1.120 186 S CB 0.037 63.183 63.200 -0.090 0.000 0.968 186 S HN 0.640 nan 8.310 nan 0.000 0.467 187 V N 4.680 124.651 119.914 0.097 0.000 2.513 187 V HA 0.632 4.745 4.120 -0.012 0.000 0.299 187 V C -0.041 176.054 176.094 0.001 0.000 1.035 187 V CA -0.663 61.671 62.300 0.058 0.000 0.889 187 V CB 1.882 33.871 31.823 0.276 0.000 0.988 187 V HN 0.848 nan 8.190 nan 0.000 0.440 188 S N 3.735 119.293 115.700 -0.237 0.000 2.526 188 S HA 0.868 5.332 4.470 -0.012 0.000 0.293 188 S C -1.102 173.211 174.600 -0.478 0.000 1.092 188 S CA -0.382 57.725 58.200 -0.155 0.000 0.980 188 S CB 1.404 64.570 63.200 -0.057 0.000 1.048 188 S HN 0.470 nan 8.310 nan 0.000 0.483 189 F N 0.565 120.621 119.950 0.177 0.000 2.613 189 F HA 0.784 5.304 4.527 -0.012 0.000 0.314 189 F C 0.908 176.712 175.800 0.007 0.000 1.075 189 F CA 0.104 58.233 58.000 0.214 0.000 0.945 189 F CB 1.759 40.946 39.000 0.312 0.000 1.310 189 F HN 0.910 nan 8.300 nan 0.000 0.467 190 G N 0.767 109.530 108.800 -0.062 0.000 2.488 190 G HA2 0.156 4.109 3.960 -0.012 0.000 0.237 190 G HA3 0.156 4.109 3.960 -0.012 0.000 0.237 190 G C -0.419 174.279 174.900 -0.336 0.000 1.209 190 G CA -0.478 44.168 45.100 -0.756 0.000 0.929 190 G HN 1.356 nan 8.290 nan 0.000 0.578 191 A N -0.175 122.515 122.820 -0.217 0.000 2.540 191 A HA 0.566 4.879 4.320 -0.012 0.000 0.239 191 A C 1.067 178.628 177.584 -0.038 0.000 1.061 191 A CA 1.593 53.569 52.037 -0.102 0.000 0.758 191 A CB 0.211 19.186 19.000 -0.043 0.000 0.991 191 A HN 2.206 nan 8.150 nan 0.000 0.502 192 S N 1.643 117.327 115.700 -0.026 0.000 2.549 192 S HA 0.387 4.850 4.470 -0.012 0.000 0.283 192 S C 0.064 174.660 174.600 -0.007 0.000 1.320 192 S CA -0.257 57.943 58.200 -0.001 0.000 1.058 192 S CB -0.079 63.123 63.200 0.003 0.000 0.882 192 S HN 0.650 nan 8.310 nan 0.000 0.498 193 R N 2.753 123.250 120.500 -0.006 0.000 2.725 193 R HA 0.340 4.673 4.340 -0.012 0.000 0.277 193 R C -1.333 174.970 176.300 0.005 0.000 0.987 193 R CA -0.807 55.282 56.100 -0.018 0.000 0.901 193 R CB 1.186 31.448 30.300 -0.063 0.000 1.207 193 R HN 0.642 nan 8.270 nan 0.000 0.463 194 D N 1.681 122.083 120.400 0.004 0.000 2.351 194 D HA 0.130 4.763 4.640 -0.012 0.000 0.251 194 D C -0.563 175.783 176.300 0.077 0.000 1.137 194 D CA 0.476 54.492 54.000 0.026 0.000 0.879 194 D CB 0.727 41.528 40.800 0.000 0.000 1.181 194 D HN 0.148 nan 8.370 nan 0.000 0.448 195 F N 2.247 122.142 119.950 -0.092 0.000 2.458 195 F HA 0.336 4.858 4.527 -0.009 0.000 0.336 195 F C -0.711 175.011 175.800 -0.129 0.000 1.114 195 F CA -0.738 57.183 58.000 -0.132 0.000 0.987 195 F CB 1.302 40.206 39.000 -0.161 0.000 1.130 195 F HN -0.015 nan 8.300 nan 0.000 0.458 196 V N 6.691 126.245 119.914 -0.600 0.000 2.444 196 V HA 0.356 4.469 4.120 -0.012 0.000 0.294 196 V C -0.859 174.990 176.094 -0.408 0.000 1.022 196 V CA -0.788 61.320 62.300 -0.319 0.000 0.850 196 V CB 1.386 33.120 31.823 -0.147 0.000 0.992 196 V HN 0.512 nan 8.190 nan 0.000 0.426 197 F N 4.203 124.170 119.950 0.029 0.000 2.410 197 F HA 0.646 5.166 4.527 -0.012 0.000 0.349 197 F C 0.477 176.555 175.800 0.463 0.000 1.117 197 F CA -0.302 57.846 58.000 0.247 0.000 1.104 197 F CB 1.263 40.384 39.000 0.201 0.000 1.122 197 F HN 0.328 nan 8.300 nan 0.000 0.483 198 R N 3.049 123.929 120.500 0.633 0.000 2.561 198 R HA 0.234 4.567 4.340 -0.012 0.000 0.297 198 R C -0.805 175.517 176.300 0.037 0.000 0.969 198 R CA -0.728 55.566 56.100 0.324 0.000 0.879 198 R CB 1.019 31.387 30.300 0.113 0.000 1.178 198 R HN 0.707 nan 8.270 nan 0.000 0.445 199 H N 3.942 122.587 119.070 -0.709 0.000 2.732 199 H HA -0.006 4.542 4.556 -0.013 0.000 0.351 199 H C 0.529 175.611 175.328 -0.411 0.000 1.090 199 H CA 0.950 56.303 56.048 -1.158 0.000 1.431 199 H CB 1.440 30.406 29.762 -1.326 0.000 1.447 199 H HN 0.725 nan 8.280 nan 0.000 0.582 200 K N 3.170 123.148 120.400 -0.704 0.000 2.097 200 K HA -0.116 4.197 4.320 -0.012 0.000 0.206 200 K C 0.294 176.828 176.600 -0.109 0.000 1.049 200 K CA 1.843 58.021 56.287 -0.181 0.000 0.933 200 K CB 0.226 32.734 32.500 0.014 0.000 0.717 200 K HN 0.449 nan 8.250 nan 0.000 0.442 201 D N 1.001 121.408 120.400 0.011 0.000 2.336 201 D HA 0.010 4.643 4.640 -0.012 0.000 0.228 201 D C 1.011 177.346 176.300 0.059 0.000 1.120 201 D CA 0.545 54.596 54.000 0.086 0.000 0.839 201 D CB 0.765 41.651 40.800 0.145 0.000 0.932 201 D HN 0.452 nan 8.370 nan 0.000 0.509 202 S N -0.471 115.246 115.700 0.029 0.000 2.478 202 S HA 0.064 4.527 4.470 -0.012 0.000 0.222 202 S C 1.126 175.697 174.600 -0.048 0.000 1.008 202 S CA -0.238 57.946 58.200 -0.028 0.000 0.928 202 S CB 0.578 63.747 63.200 -0.052 0.000 0.781 202 S HN 0.102 nan 8.310 nan 0.000 0.518 208 S N 1.287 116.979 115.700 -0.013 0.000 2.439 208 S HA 0.188 4.652 4.470 -0.012 0.000 0.224 208 S C 0.382 174.972 174.600 -0.017 0.000 1.029 208 S CA 0.614 58.809 58.200 -0.009 0.000 0.946 208 S CB 0.151 63.353 63.200 0.003 0.000 0.797 208 S HN 0.382 nan 8.310 nan 0.000 0.504 209 R N 0.603 121.089 120.500 -0.024 0.000 2.514 209 R HA 0.380 4.713 4.340 -0.012 0.000 0.296 209 R C -0.526 175.733 176.300 -0.067 0.000 1.012 209 R CA -0.528 55.539 56.100 -0.054 0.000 0.897 209 R CB 1.068 31.318 30.300 -0.082 0.000 1.184 209 R HN -0.008 nan 8.270 nan 0.000 0.440 210 R N 0.727 121.191 120.500 -0.061 0.000 2.343 210 R HA 0.047 4.380 4.340 -0.012 0.000 0.202 210 R C 0.276 176.545 176.300 -0.051 0.000 1.023 210 R CA 0.042 56.114 56.100 -0.046 0.000 1.084 210 R CB -0.207 30.074 30.300 -0.032 0.000 0.956 210 R HN 0.246 nan 8.270 nan 0.000 0.478 211 V N 1.497 121.352 119.914 -0.097 0.000 2.644 211 V HA 0.013 4.126 4.120 -0.012 0.000 0.305 211 V C 1.088 177.175 176.094 -0.012 0.000 1.053 211 V CA -0.160 62.084 62.300 -0.095 0.000 1.186 211 V CB 0.170 31.824 31.823 -0.282 0.000 0.895 211 V HN 0.373 nan 8.190 nan 0.000 0.490 212 A N 5.381 128.241 122.820 0.066 0.000 2.296 212 A HA 0.574 4.887 4.320 -0.012 0.000 0.264 212 A C -0.001 177.712 177.584 0.216 0.000 1.097 212 A CA -0.342 51.761 52.037 0.108 0.000 0.811 212 A CB 0.490 19.549 19.000 0.098 0.000 1.072 212 A HN 0.645 nan 8.150 nan 0.000 0.495 213 V N 0.247 120.277 119.914 0.193 0.000 2.644 213 V HA 0.384 4.497 4.120 -0.012 0.000 0.295 213 V C -0.167 176.087 176.094 0.267 0.000 1.053 213 V CA -0.217 62.245 62.300 0.270 0.000 0.987 213 V CB 1.603 33.522 31.823 0.161 0.000 1.006 213 V HN 0.582 nan 8.190 nan 0.000 0.472 214 V N 5.808 125.923 119.914 0.336 0.000 2.448 214 V HA 0.611 4.724 4.120 -0.012 0.000 0.295 214 V C -0.172 176.067 176.094 0.240 0.000 1.025 214 V CA -0.714 61.724 62.300 0.230 0.000 0.859 214 V CB 1.654 33.559 31.823 0.137 0.000 0.988 214 V HN 0.996 nan 8.190 nan 0.000 0.431 215 R N 5.555 126.145 120.500 0.149 0.000 2.628 215 R HA 0.924 5.258 4.340 -0.012 0.000 0.288 215 R C -1.427 174.916 176.300 0.073 0.000 0.980 215 R CA -0.885 55.279 56.100 0.107 0.000 0.891 215 R CB 2.177 32.511 30.300 0.057 0.000 1.188 215 R HN 0.671 nan 8.270 nan 0.000 0.450 216 L N -1.242 120.023 121.223 0.070 0.000 2.434 216 L HA 0.754 5.087 4.340 -0.012 0.000 0.260 216 L C -2.982 173.864 176.870 -0.040 0.000 0.983 216 L CA -2.676 52.150 54.840 -0.023 0.000 0.820 216 L CB 2.650 44.651 42.059 -0.098 0.000 1.361 216 L HN 0.388 nan 8.230 nan 0.000 0.410 217 P HA 0.318 nan 4.420 nan 0.000 0.276 217 P C -1.041 176.188 177.300 -0.119 0.000 1.230 217 P CA 0.123 63.181 63.100 -0.069 0.000 0.776 217 P CB 0.798 32.462 31.700 -0.059 0.000 0.888 218 L N 2.369 123.576 121.223 -0.027 0.000 2.262 218 L HA 0.553 4.886 4.340 -0.012 0.000 0.288 218 L C 0.710 177.626 176.870 0.077 0.000 1.035 218 L CA -0.748 54.118 54.840 0.044 0.000 0.820 218 L CB 0.915 42.977 42.059 0.005 0.000 1.204 218 L HN 0.373 nan 8.230 nan 0.000 0.424 219 A N 1.974 124.890 122.820 0.160 0.000 2.302 219 A HA 0.267 4.580 4.320 -0.012 0.000 0.285 219 A C -0.244 177.370 177.584 0.051 0.000 1.105 219 A CA -0.488 51.614 52.037 0.108 0.000 0.816 219 A CB 0.160 19.243 19.000 0.138 0.000 1.067 219 A HN 0.750 nan 8.150 nan 0.000 0.489 220 H N 0.301 119.335 119.070 -0.060 0.000 3.231 220 H HA 0.206 4.755 4.556 -0.012 0.000 0.280 220 H C 1.432 176.688 175.328 -0.119 0.000 0.901 220 H CA 1.573 57.565 56.048 -0.094 0.000 1.414 220 H CB -0.216 29.513 29.762 -0.054 0.000 1.433 220 H HN 1.588 nan 8.280 nan 0.000 0.549 221 G N 3.537 112.003 108.800 -0.557 0.000 2.136 221 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.242 221 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.242 221 G C 0.275 174.961 174.900 -0.357 0.000 0.989 221 G CA 0.458 45.283 45.100 -0.458 0.000 0.682 221 G HN 1.059 nan 8.290 nan 0.000 0.522 222 S N -0.983 114.498 115.700 -0.365 0.000 2.687 222 S HA 0.840 5.303 4.470 -0.012 0.000 0.283 222 S C -0.390 174.005 174.600 -0.342 0.000 1.170 222 S CA -0.555 57.415 58.200 -0.384 0.000 1.008 222 S CB 2.551 65.617 63.200 -0.223 0.000 1.026 222 S HN 1.565 nan 8.310 nan 0.000 0.541 223 L N 1.834 122.810 121.223 -0.411 0.000 2.376 223 L HA 0.706 5.039 4.340 -0.012 0.000 0.275 223 L C -1.492 175.318 176.870 -0.099 0.000 0.987 223 L CA -0.859 53.861 54.840 -0.201 0.000 0.828 223 L CB 1.498 43.456 42.059 -0.167 0.000 1.249 223 L HN 0.817 nan 8.230 nan 0.000 0.409 224 L N 6.003 127.245 121.223 0.031 0.000 2.276 224 L HA 0.597 4.930 4.340 -0.012 0.000 0.286 224 L C -0.772 176.176 176.870 0.130 0.000 1.024 224 L CA -0.221 54.698 54.840 0.132 0.000 0.826 224 L CB 1.169 43.263 42.059 0.058 0.000 1.211 224 L HN 0.607 nan 8.230 nan 0.000 0.422 225 M N 5.998 125.712 119.600 0.190 0.000 2.180 225 M HA 0.343 4.816 4.480 -0.012 0.000 0.358 225 M C -0.626 175.756 176.300 0.136 0.000 1.233 225 M CA 0.199 55.590 55.300 0.153 0.000 1.114 225 M CB 1.123 33.783 32.600 0.100 0.000 1.594 225 M HN 0.601 nan 8.290 nan 0.000 0.467 226 M N 4.002 123.689 119.600 0.144 0.000 2.043 226 M HA 0.313 4.786 4.480 -0.012 0.000 0.322 226 M C 0.013 176.398 176.300 0.142 0.000 0.962 226 M CA -0.356 55.035 55.300 0.151 0.000 0.927 226 M CB 0.940 33.654 32.600 0.190 0.000 1.466 226 M HN 0.549 nan 8.290 nan 0.000 0.412 227 N N 0.159 118.919 118.700 0.099 0.000 2.531 227 N HA 0.320 5.053 4.740 -0.012 0.000 0.301 227 N C -0.758 174.856 175.510 0.173 0.000 1.310 227 N CA -0.467 52.646 53.050 0.106 0.000 0.949 227 N CB 0.364 38.878 38.487 0.044 0.000 1.111 227 N HN 0.509 nan 8.380 nan 0.000 0.565 228 H N 0.194 119.283 119.070 0.032 0.000 2.472 228 H HA 0.326 4.875 4.556 -0.011 0.000 0.338 228 H C -1.821 173.536 175.328 0.048 0.000 1.133 228 H CA -1.648 54.429 56.048 0.049 0.000 1.216 228 H CB 1.276 31.062 29.762 0.039 0.000 1.497 228 H HN 0.313 nan 8.280 nan 0.000 0.500 229 P HA 0.109 nan 4.420 nan 0.000 0.259 229 P C 0.634 177.883 177.300 -0.086 0.000 1.530 229 P CA -0.005 62.837 63.100 -0.430 0.000 1.022 229 P CB 0.162 31.756 31.700 -0.176 0.000 1.514 230 T N 0.275 114.840 114.554 0.018 0.000 2.624 230 T HA -0.264 4.080 4.350 -0.012 0.000 0.266 230 T C 1.534 176.353 174.700 0.199 0.000 1.050 230 T CA 2.169 64.317 62.100 0.080 0.000 1.163 230 T CB -1.039 67.851 68.868 0.035 0.000 0.861 230 T HN 0.327 nan 8.240 nan 0.000 0.443 231 N N -0.020 118.783 118.700 0.172 0.000 2.521 231 N HA 0.040 4.773 4.740 -0.012 0.000 0.188 231 N C 1.185 176.710 175.510 0.026 0.000 1.146 231 N CA 0.471 53.621 53.050 0.167 0.000 0.893 231 N CB 0.193 38.812 38.487 0.220 0.000 0.975 231 N HN 0.365 nan 8.380 nan 0.000 0.451 232 T N -1.767 112.748 114.554 -0.065 0.000 3.037 232 T HA 0.106 4.449 4.350 -0.012 0.000 0.252 232 T C 0.918 175.386 174.700 -0.386 0.000 1.073 232 T CA 0.560 62.510 62.100 -0.250 0.000 1.091 232 T CB 0.211 68.847 68.868 -0.385 0.000 0.935 232 T HN 0.319 nan 8.240 nan 0.000 0.488 233 H N -1.896 117.185 119.070 0.018 0.000 3.091 233 H HA 0.232 4.781 4.556 -0.013 0.000 0.249 233 H C -0.465 174.771 175.328 -0.154 0.000 0.985 233 H CA -0.089 55.934 56.048 -0.042 0.000 1.177 233 H CB 0.663 30.497 29.762 0.120 0.000 1.456 233 H HN 0.261 nan 8.280 nan 0.000 0.467 234 W N 0.940 122.259 121.300 0.031 0.000 2.632 234 W HA 0.400 5.056 4.660 -0.007 0.000 0.328 234 W C -0.688 175.892 176.519 0.101 0.000 1.044 234 W CA -0.747 56.677 57.345 0.132 0.000 1.225 234 W CB 0.568 30.173 29.460 0.240 0.000 1.396 234 W HN -0.105 nan 8.180 nan 0.000 0.499 235 Y N 3.174 123.608 120.300 0.222 0.000 2.335 235 Y HA 0.310 4.856 4.550 -0.006 0.000 0.323 235 Y C 1.063 176.993 175.900 0.051 0.000 1.224 235 Y CA -0.332 57.784 58.100 0.027 0.000 1.241 235 Y CB 1.033 39.453 38.460 -0.066 0.000 1.235 235 Y HN 0.357 nan 8.280 nan 0.000 0.492 236 H N -1.032 117.982 119.070 -0.093 0.000 2.894 236 H HA 0.852 5.402 4.556 -0.010 0.000 0.368 236 H C -1.385 173.678 175.328 -0.443 0.000 1.181 236 H CA -1.159 54.606 56.048 -0.472 0.000 1.146 236 H CB 1.877 31.149 29.762 -0.817 0.000 1.839 236 H HN 0.581 nan 8.280 nan 0.000 0.557 237 S N 0.836 116.260 115.700 -0.459 0.000 2.588 237 S HA 0.423 4.886 4.470 -0.012 0.000 0.269 237 S C -1.445 173.003 174.600 -0.254 0.000 1.157 237 S CA -1.062 57.019 58.200 -0.199 0.000 0.824 237 S CB 2.080 65.227 63.200 -0.089 0.000 1.126 237 S HN 0.528 nan 8.310 nan 0.000 0.464 238 L N 2.501 123.717 121.223 -0.012 0.000 2.337 238 L HA 0.559 4.892 4.340 -0.012 0.000 0.269 238 L C -2.542 174.331 176.870 0.005 0.000 1.018 238 L CA -1.720 53.109 54.840 -0.019 0.000 0.876 238 L CB 1.270 43.283 42.059 -0.076 0.000 1.236 238 L HN 0.512 nan 8.230 nan 0.000 0.436 239 P HA 0.078 nan 4.420 nan 0.000 0.274 239 P C -0.305 176.977 177.300 -0.030 0.000 1.246 239 P CA -0.229 62.849 63.100 -0.038 0.000 0.795 239 P CB 0.877 32.541 31.700 -0.061 0.000 1.006 240 V N 3.210 123.072 119.914 -0.086 0.000 2.694 240 V HA -0.003 4.110 4.120 -0.012 0.000 0.306 240 V C 1.268 177.343 176.094 -0.032 0.000 1.054 240 V CA 0.740 63.006 62.300 -0.058 0.000 1.161 240 V CB -0.739 31.003 31.823 -0.136 0.000 0.916 240 V HN 0.465 nan 8.190 nan 0.000 0.490 241 R N 4.175 124.672 120.500 -0.004 0.000 2.639 241 R HA 0.254 4.587 4.340 -0.012 0.000 0.273 241 R C 0.906 177.210 176.300 0.007 0.000 1.732 241 R CA -0.633 55.464 56.100 -0.005 0.000 1.586 241 R CB 1.013 31.309 30.300 -0.007 0.000 1.263 241 R HN 0.587 nan 8.270 nan 0.000 0.615 242 K N 1.068 121.470 120.400 0.003 0.000 2.144 242 K HA -0.194 4.120 4.320 -0.012 0.000 0.209 242 K C 0.909 177.517 176.600 0.013 0.000 1.047 242 K CA 1.597 57.890 56.287 0.011 0.000 0.927 242 K CB 0.301 32.803 32.500 0.004 0.000 0.716 242 K HN 0.280 nan 8.250 nan 0.000 0.454 243 K N 0.414 120.819 120.400 0.007 0.000 2.432 243 K HA 0.019 4.332 4.320 -0.012 0.000 0.196 243 K C 0.384 176.990 176.600 0.009 0.000 1.038 243 K CA 0.051 56.343 56.287 0.007 0.000 0.986 243 K CB 0.299 32.801 32.500 0.002 0.000 0.782 243 K HN -0.138 nan 8.250 nan 0.000 0.485 244 V N 2.342 122.263 119.914 0.013 0.000 2.470 244 V HA 0.026 4.139 4.120 -0.012 0.000 0.276 244 V C 0.995 177.104 176.094 0.026 0.000 1.040 244 V CA 0.251 62.560 62.300 0.015 0.000 1.008 244 V CB 0.989 32.821 31.823 0.015 0.000 0.990 244 V HN 0.236 nan 8.190 nan 0.000 0.477 245 L N 3.909 125.145 121.223 0.022 0.000 2.609 245 L HA 0.419 4.752 4.340 -0.012 0.000 0.230 245 L C 1.185 178.077 176.870 0.038 0.000 1.087 245 L CA 0.274 55.132 54.840 0.030 0.000 0.874 245 L CB 0.213 42.286 42.059 0.022 0.000 1.114 245 L HN 0.706 nan 8.230 nan 0.000 0.488 246 A N 1.014 123.853 122.820 0.031 0.000 2.295 246 A HA 0.637 4.950 4.320 -0.012 0.000 0.318 246 A C -2.382 175.244 177.584 0.069 0.000 1.134 246 A CA -1.396 50.665 52.037 0.039 0.000 0.827 246 A CB 0.120 19.118 19.000 -0.004 0.000 1.136 246 A HN -0.152 nan 8.150 nan 0.000 0.493 247 P HA 0.319 nan 4.420 nan 0.000 0.274 247 P C -0.833 176.572 177.300 0.175 0.000 1.237 247 P CA -0.283 62.928 63.100 0.185 0.000 0.793 247 P CB 0.842 32.699 31.700 0.260 0.000 0.977 248 R N 1.007 121.656 120.500 0.249 0.000 2.628 248 R HA 0.566 4.899 4.340 -0.012 0.000 0.288 248 R C -1.775 174.773 176.300 0.414 0.000 0.980 248 R CA -0.839 55.420 56.100 0.266 0.000 0.891 248 R CB 1.707 32.133 30.300 0.211 0.000 1.188 248 R HN 0.239 nan 8.270 nan 0.000 0.450 249 V N 3.766 123.956 119.914 0.461 0.000 2.448 249 V HA 0.359 4.472 4.120 -0.012 0.000 0.295 249 V C -0.673 175.685 176.094 0.440 0.000 1.025 249 V CA -0.846 61.730 62.300 0.461 0.000 0.859 249 V CB 1.596 33.721 31.823 0.504 0.000 0.988 249 V HN 0.825 nan 8.190 nan 0.000 0.431 250 N N 4.065 122.991 118.700 0.376 0.000 2.314 250 N HA 0.743 5.476 4.740 -0.012 0.000 0.304 250 N C -1.568 174.070 175.510 0.214 0.000 1.073 250 N CA -0.468 52.764 53.050 0.304 0.000 0.822 250 N CB 1.694 40.379 38.487 0.330 0.000 1.280 250 N HN 0.492 nan 8.380 nan 0.000 0.489 251 L N 1.959 123.269 121.223 0.146 0.000 2.343 251 L HA 0.428 4.761 4.340 -0.012 0.000 0.278 251 L C -0.295 176.519 176.870 -0.093 0.000 0.996 251 L CA -0.677 54.137 54.840 -0.045 0.000 0.831 251 L CB 1.793 43.781 42.059 -0.118 0.000 1.232 251 L HN 0.664 nan 8.230 nan 0.000 0.413 252 T N -0.455 114.037 114.554 -0.103 0.000 2.929 252 T HA 0.551 4.894 4.350 -0.012 0.000 0.331 252 T C -0.184 174.475 174.700 -0.069 0.000 1.120 252 T CA -0.404 61.690 62.100 -0.011 0.000 0.973 252 T CB -0.369 68.560 68.868 0.102 0.000 1.036 252 T HN 0.046 nan 8.240 nan 0.000 0.502 253 F N 2.791 122.736 119.950 -0.007 0.000 2.456 253 F HA 0.522 5.042 4.527 -0.011 0.000 0.358 253 F C 1.302 177.203 175.800 0.167 0.000 1.095 253 F CA -0.445 57.528 58.000 -0.044 0.000 1.216 253 F CB 0.775 39.423 39.000 -0.588 0.000 1.125 253 F HN 0.407 nan 8.300 nan 0.000 0.549 254 R N 1.308 122.141 120.500 0.556 0.000 2.888 254 R HA 0.495 4.828 4.340 -0.012 0.000 0.264 254 R C -1.250 175.340 176.300 0.482 0.000 1.045 254 R CA -1.376 55.002 56.100 0.463 0.000 0.962 254 R CB 1.867 32.266 30.300 0.166 0.000 1.210 254 R HN 0.420 nan 8.270 nan 0.000 0.479 255 K N 2.196 122.748 120.400 0.253 0.000 2.464 255 K HA 0.342 4.655 4.320 -0.012 0.000 0.252 255 K C -0.808 175.820 176.600 0.048 0.000 1.000 255 K CA -0.349 56.021 56.287 0.139 0.000 0.951 255 K CB 0.586 33.102 32.500 0.026 0.000 1.183 255 K HN 0.375 nan 8.250 nan 0.000 0.445 256 I N 5.331 125.921 120.570 0.033 0.000 2.566 256 I HA 0.381 4.544 4.170 -0.012 0.000 0.303 256 I C -0.487 175.631 176.117 0.002 0.000 0.983 256 I CA -1.161 60.104 61.300 -0.059 0.000 1.235 256 I CB 1.139 39.001 38.000 -0.230 0.000 1.386 256 I HN 0.487 nan 8.210 nan 0.000 0.494 257 L N 5.133 126.353 121.223 -0.004 0.000 2.455 257 L HA 0.876 5.209 4.340 -0.012 0.000 0.264 257 L C -0.765 176.115 176.870 0.017 0.000 0.968 257 L CA -0.579 54.270 54.840 0.016 0.000 0.827 257 L CB 1.892 43.960 42.059 0.014 0.000 1.317 257 L HN 0.624 nan 8.230 nan 0.000 0.407 258 L N 0.000 121.238 121.223 0.026 0.000 2.949 258 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 258 L CA 0.000 54.855 54.840 0.025 0.000 0.813 258 L CB 0.000 42.073 42.059 0.024 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502