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 2h99_1_B DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKHSL LRNERLMVAV HASHPLNQMK DKGVHLNDLI DATA SEQUENCE DEKILLYPSS PKPNFSTHVM NIFSDHGLEP TKINEVREVQ LALGLVAAGE DATA SEQUENCE GISLVPASTQ SIQLFNLSYV PLLDPDAITP IYIAVRNMEE STYIYSLYET DATA SEQUENCE IRQIYAYEGF TEPPNWL 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.574 176.600 -0.043 0.000 1.382 89 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 89 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 90 K N 0.974 121.328 120.400 -0.077 0.000 2.118 90 K HA 0.609 4.929 4.320 0.001 0.000 0.254 90 K C -0.933 175.542 176.600 -0.208 0.000 0.961 90 K CA -0.157 56.042 56.287 -0.147 0.000 0.876 90 K CB 1.576 33.955 32.500 -0.201 0.000 1.077 90 K HN 0.199 nan 8.250 nan 0.000 0.440 91 T N 3.363 117.791 114.554 -0.211 0.000 2.848 91 T HA 0.488 4.838 4.350 0.001 0.000 0.285 91 T C -0.847 173.749 174.700 -0.173 0.000 0.995 91 T CA -0.607 61.402 62.100 -0.153 0.000 0.970 91 T CB 0.670 69.503 68.868 -0.059 0.000 0.976 91 T HN 0.576 nan 8.240 nan 0.000 0.441 92 I N 2.554 123.053 120.570 -0.119 0.000 2.509 92 I HA 0.556 4.726 4.170 0.001 0.000 0.293 92 I C -0.771 175.384 176.117 0.065 0.000 1.020 92 I CA -1.057 60.222 61.300 -0.035 0.000 1.088 92 I CB 1.247 39.247 38.000 -0.001 0.000 1.267 92 I HN 0.454 nan 8.210 nan 0.000 0.430 93 R N 7.817 128.381 120.500 0.107 0.000 2.343 93 R HA 0.619 4.959 4.340 0.001 0.000 0.320 93 R C -1.271 175.166 176.300 0.229 0.000 0.956 93 R CA -0.654 55.581 56.100 0.225 0.000 0.836 93 R CB 1.862 32.313 30.300 0.252 0.000 1.151 93 R HN 0.539 nan 8.270 nan 0.000 0.450 94 I N 1.699 122.446 120.570 0.295 0.000 2.418 94 I HA 0.332 4.503 4.170 0.001 0.000 0.287 94 I C 0.570 176.956 176.117 0.448 0.000 1.008 94 I CA -0.680 60.811 61.300 0.319 0.000 1.104 94 I CB 2.168 40.342 38.000 0.290 0.000 1.264 94 I HN 0.643 nan 8.210 nan 0.000 0.438 95 G N 5.784 114.819 108.800 0.392 0.000 2.400 95 G HA2 0.700 4.661 3.960 0.001 0.000 0.301 95 G HA3 0.700 4.661 3.960 0.001 0.000 0.301 95 G C -1.080 174.112 174.900 0.487 0.000 1.154 95 G CA -0.221 45.093 45.100 0.357 0.000 0.852 95 G HN 0.559 nan 8.290 nan 0.000 0.511 96 F N -0.216 119.861 119.950 0.211 0.000 2.665 96 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 96 F C -0.821 175.064 175.800 0.141 0.000 1.112 96 F CA -1.645 56.479 58.000 0.207 0.000 0.972 96 F CB 0.941 40.014 39.000 0.123 0.000 1.295 96 F HN 0.395 nan 8.300 nan 0.000 0.440 97 V N 3.447 123.480 119.914 0.197 0.000 2.521 97 V HA 0.274 4.394 4.120 0.001 0.000 0.286 97 V C 1.468 177.664 176.094 0.169 0.000 1.034 97 V CA 0.914 63.276 62.300 0.105 0.000 1.045 97 V CB 0.749 32.680 31.823 0.181 0.000 0.974 97 V HN 1.162 nan 8.190 nan 0.000 0.480 98 G N 3.730 112.544 108.800 0.025 0.000 2.469 98 G HA2 -0.282 3.678 3.960 0.001 0.000 0.219 98 G HA3 -0.282 3.678 3.960 0.001 0.000 0.219 98 G C 1.732 176.669 174.900 0.062 0.000 1.150 98 G CA 1.264 46.421 45.100 0.096 0.000 0.763 98 G HN 0.877 nan 8.290 nan 0.000 0.561 99 S N 0.428 116.171 115.700 0.072 0.000 2.442 99 S HA 0.051 4.522 4.470 0.001 0.000 0.236 99 S C 2.238 176.907 174.600 0.114 0.000 1.007 99 S CA 0.853 59.122 58.200 0.114 0.000 0.965 99 S CB -0.323 62.982 63.200 0.176 0.000 0.773 99 S HN 0.321 nan 8.310 nan 0.000 0.504 100 L N 0.536 121.834 121.223 0.126 0.000 2.353 100 L HA 0.060 4.400 4.340 0.001 0.000 0.220 100 L C 2.139 179.001 176.870 -0.013 0.000 1.133 100 L CA 0.657 55.564 54.840 0.111 0.000 0.798 100 L CB -0.605 41.551 42.059 0.161 0.000 0.922 100 L HN 0.361 nan 8.230 nan 0.000 0.445 101 L N -1.384 119.757 121.223 -0.136 0.000 2.456 101 L HA -0.158 4.183 4.340 0.001 0.000 0.224 101 L C 1.907 178.621 176.870 -0.261 0.000 1.148 101 L CA 0.756 55.437 54.840 -0.266 0.000 0.825 101 L CB -0.358 41.500 42.059 -0.335 0.000 0.937 101 L HN 0.192 nan 8.230 nan 0.000 0.450 102 F N -0.318 119.635 119.950 0.005 0.000 2.710 102 F HA 0.104 4.631 4.527 -0.001 0.000 0.298 102 F C 1.818 177.613 175.800 -0.008 0.000 1.137 102 F CA 0.273 58.269 58.000 -0.008 0.000 1.444 102 F CB -0.670 38.322 39.000 -0.014 0.000 1.111 102 F HN -0.047 nan 8.300 nan 0.000 0.580 103 G N -0.605 108.280 108.800 0.142 0.000 3.271 103 G HA2 0.326 4.286 3.960 0.001 0.000 0.174 103 G HA3 0.326 4.286 3.960 0.001 0.000 0.174 103 G C 0.448 175.390 174.900 0.071 0.000 1.385 103 G CA -0.252 44.912 45.100 0.108 0.000 0.979 103 G HN -0.061 nan 8.290 nan 0.000 0.610 104 L N 0.234 121.514 121.223 0.094 0.000 2.509 104 L HA 0.262 4.602 4.340 0.001 0.000 0.222 104 L C 2.428 179.321 176.870 0.038 0.000 1.123 104 L CA 0.332 55.238 54.840 0.111 0.000 0.856 104 L CB -0.637 41.565 42.059 0.238 0.000 0.985 104 L HN 0.368 nan 8.230 nan 0.000 0.456 105 L N 1.110 122.296 121.223 -0.061 0.000 2.012 105 L HA -0.104 4.237 4.340 0.001 0.000 0.210 105 L C -0.492 176.257 176.870 -0.202 0.000 1.073 105 L CA 2.169 56.867 54.840 -0.237 0.000 0.748 105 L CB -1.498 40.322 42.059 -0.398 0.000 0.891 105 L HN 0.166 nan 8.230 nan 0.000 0.431 106 P HA -0.147 nan 4.420 nan 0.000 0.216 106 P C 1.474 178.766 177.300 -0.014 0.000 1.150 106 P CA 1.569 64.603 63.100 -0.109 0.000 0.837 106 P CB -0.068 31.572 31.700 -0.099 0.000 0.786 107 R N -0.823 119.684 120.500 0.013 0.000 2.092 107 R HA -0.036 4.304 4.340 0.001 0.000 0.231 107 R C 2.331 178.705 176.300 0.124 0.000 1.119 107 R CA 1.110 57.256 56.100 0.077 0.000 0.970 107 R CB -0.862 29.492 30.300 0.090 0.000 0.864 107 R HN 0.226 nan 8.270 nan 0.000 0.440 108 I N 0.504 121.119 120.570 0.075 0.000 2.179 108 I HA -0.283 3.887 4.170 0.001 0.000 0.242 108 I C 1.986 178.161 176.117 0.096 0.000 1.088 108 I CA 1.021 62.367 61.300 0.078 0.000 1.357 108 I CB -0.218 37.789 38.000 0.011 0.000 1.051 108 I HN 0.104 nan 8.210 nan 0.000 0.409 109 I N 0.113 120.700 120.570 0.028 0.000 2.226 109 I HA -0.320 3.850 4.170 0.001 0.000 0.245 109 I C 2.590 178.795 176.117 0.148 0.000 1.100 109 I CA 1.753 63.095 61.300 0.071 0.000 1.374 109 I CB -1.716 36.257 38.000 -0.045 0.000 1.057 109 I HN 0.402 nan 8.210 nan 0.000 0.413 110 H N 0.820 119.917 119.070 0.046 0.000 2.321 110 H HA -0.186 4.370 4.556 0.000 0.000 0.300 110 H C 2.227 177.602 175.328 0.079 0.000 1.087 110 H CA 1.734 57.811 56.048 0.048 0.000 1.319 110 H CB 0.040 29.817 29.762 0.025 0.000 1.379 110 H HN 0.186 nan 8.280 nan 0.000 0.501 111 L N 0.485 121.831 121.223 0.205 0.000 2.056 111 L HA -0.178 4.163 4.340 0.001 0.000 0.207 111 L C 2.354 179.306 176.870 0.137 0.000 1.078 111 L CA 1.586 56.524 54.840 0.163 0.000 0.749 111 L CB -1.232 40.952 42.059 0.209 0.000 0.901 111 L HN 0.194 nan 8.230 nan 0.000 0.433 112 Y N 0.651 120.989 120.300 0.063 0.000 2.128 112 Y HA -0.287 4.264 4.550 0.000 0.000 0.284 112 Y C 2.908 178.869 175.900 0.102 0.000 1.154 112 Y CA 2.324 60.496 58.100 0.121 0.000 1.149 112 Y CB -0.253 38.293 38.460 0.144 0.000 0.976 112 Y HN 0.262 nan 8.280 nan 0.000 0.505 113 R N 0.079 120.605 120.500 0.043 0.000 2.189 113 R HA -0.109 4.231 4.340 0.001 0.000 0.218 113 R C 2.087 178.308 176.300 -0.132 0.000 1.074 113 R CA 1.403 57.462 56.100 -0.068 0.000 0.991 113 R CB -0.154 30.112 30.300 -0.055 0.000 0.883 113 R HN 0.470 nan 8.270 nan 0.000 0.457 114 Q N -0.746 118.954 119.800 -0.168 0.000 2.172 114 Q HA -0.012 4.328 4.340 0.001 0.000 0.200 114 Q C 1.957 177.859 176.000 -0.163 0.000 0.964 114 Q CA 1.315 57.026 55.803 -0.153 0.000 0.855 114 Q CB 0.071 28.739 28.738 -0.117 0.000 0.918 114 Q HN 0.445 nan 8.270 nan 0.000 0.444 115 A N 0.368 123.050 122.820 -0.230 0.000 2.067 115 A HA -0.086 4.235 4.320 0.001 0.000 0.217 115 A C 0.519 177.697 177.584 -0.677 0.000 1.156 115 A CA 0.745 52.521 52.037 -0.435 0.000 0.683 115 A CB 0.075 18.769 19.000 -0.510 0.000 0.808 115 A HN 0.286 nan 8.150 nan 0.000 0.455 116 H N -0.913 118.039 119.070 -0.196 0.000 2.380 116 H HA 0.198 4.754 4.556 0.000 0.000 0.231 116 H C -2.157 173.082 175.328 -0.149 0.000 1.415 116 H CA -1.560 54.373 56.048 -0.192 0.000 1.433 116 H CB 0.551 30.108 29.762 -0.341 0.000 1.544 116 H HN 0.325 nan 8.280 nan 0.000 0.503 117 P HA -0.103 nan 4.420 nan 0.000 0.222 117 P C 0.832 178.119 177.300 -0.021 0.000 1.147 117 P CA 0.884 63.961 63.100 -0.039 0.000 0.790 117 P CB 0.618 32.293 31.700 -0.041 0.000 0.780 118 N N -0.581 118.120 118.700 0.001 0.000 2.353 118 N HA 0.035 4.775 4.740 0.001 0.000 0.185 118 N C 0.558 176.051 175.510 -0.028 0.000 1.098 118 N CA -0.027 53.021 53.050 -0.003 0.000 0.872 118 N CB 0.067 38.566 38.487 0.020 0.000 0.970 118 N HN 0.194 nan 8.380 nan 0.000 0.467 119 L N 1.652 122.847 121.223 -0.046 0.000 2.305 119 L HA 0.223 4.563 4.340 0.001 0.000 0.281 119 L C 0.505 177.315 176.870 -0.101 0.000 1.085 119 L CA -0.424 54.340 54.840 -0.127 0.000 0.813 119 L CB 0.709 42.649 42.059 -0.198 0.000 1.157 119 L HN -0.103 nan 8.230 nan 0.000 0.436 120 R N 5.452 125.888 120.500 -0.106 0.000 2.234 120 R HA 0.457 4.798 4.340 0.001 0.000 0.324 120 R C -1.118 175.151 176.300 -0.052 0.000 1.054 120 R CA -0.242 55.819 56.100 -0.066 0.000 0.912 120 R CB 0.241 30.509 30.300 -0.053 0.000 1.030 120 R HN 0.725 nan 8.270 nan 0.000 0.455 121 I N 4.495 125.054 120.570 -0.019 0.000 2.354 121 I HA 0.199 4.369 4.170 0.001 0.000 0.286 121 I C -0.255 175.859 176.117 -0.005 0.000 1.007 121 I CA -0.370 60.946 61.300 0.026 0.000 1.167 121 I CB 1.720 39.768 38.000 0.080 0.000 1.320 121 I HN 0.528 nan 8.210 nan 0.000 0.458 122 E N 7.223 127.422 120.200 -0.001 0.000 2.156 122 E HA 0.552 4.902 4.350 0.001 0.000 0.279 122 E C -1.083 175.411 176.600 -0.177 0.000 0.965 122 E CA -0.661 55.668 56.400 -0.117 0.000 0.789 122 E CB 2.138 31.819 29.700 -0.032 0.000 1.098 122 E HN 0.453 nan 8.360 nan 0.000 0.397 123 L N 3.766 124.802 121.223 -0.311 0.000 2.313 123 L HA 0.446 4.787 4.340 0.001 0.000 0.283 123 L C -1.150 175.601 176.870 -0.198 0.000 1.013 123 L CA -0.882 53.916 54.840 -0.070 0.000 0.816 123 L CB 0.594 42.658 42.059 0.009 0.000 1.236 123 L HN 0.526 nan 8.230 nan 0.000 0.419 124 Y N 1.307 121.801 120.300 0.323 0.000 2.326 124 Y HA 0.250 4.800 4.550 0.000 0.000 0.329 124 Y C 0.175 175.902 175.900 -0.290 0.000 0.973 124 Y CA -0.733 57.411 58.100 0.072 0.000 1.162 124 Y CB 1.685 40.167 38.460 0.037 0.000 1.147 124 Y HN 0.504 nan 8.280 nan 0.000 0.456 125 E N 6.135 126.082 120.200 -0.421 0.000 2.324 125 E HA 0.439 4.789 4.350 0.001 0.000 0.271 125 E C -0.779 175.615 176.600 -0.345 0.000 1.028 125 E CA -0.125 55.760 56.400 -0.859 0.000 0.890 125 E CB 0.478 29.844 29.700 -0.557 0.000 1.004 125 E HN 0.771 nan 8.360 nan 0.000 0.431 126 M N 1.666 121.083 119.600 -0.305 0.000 2.562 126 M HA 0.460 4.940 4.480 0.001 0.000 0.281 126 M C -0.238 176.030 176.300 -0.053 0.000 1.195 126 M CA -1.012 54.220 55.300 -0.113 0.000 0.888 126 M CB 1.125 33.693 32.600 -0.052 0.000 1.731 126 M HN 0.377 nan 8.290 nan 0.000 0.493 127 G N 0.922 109.719 108.800 -0.006 0.000 2.614 127 G HA2 0.361 4.321 3.960 0.001 0.000 0.239 127 G HA3 0.361 4.321 3.960 0.001 0.000 0.239 127 G C 0.429 175.365 174.900 0.060 0.000 1.240 127 G CA 0.036 45.161 45.100 0.042 0.000 0.842 127 G HN 0.883 nan 8.290 nan 0.000 0.584 128 T N 0.365 114.975 114.554 0.094 0.000 2.684 128 T HA -0.174 4.176 4.350 0.001 0.000 0.267 128 T C 2.291 177.033 174.700 0.069 0.000 1.036 128 T CA 1.636 63.796 62.100 0.101 0.000 1.148 128 T CB -0.182 68.759 68.868 0.122 0.000 0.863 128 T HN 0.605 nan 8.240 nan 0.000 0.436 129 K N 1.151 121.584 120.400 0.055 0.000 2.032 129 K HA -0.082 4.239 4.320 0.001 0.000 0.209 129 K C 2.488 179.105 176.600 0.027 0.000 1.048 129 K CA 1.366 57.675 56.287 0.037 0.000 0.927 129 K CB -0.379 32.139 32.500 0.031 0.000 0.712 129 K HN 0.284 nan 8.250 nan 0.000 0.441 130 A N 1.016 123.850 122.820 0.024 0.000 2.024 130 A HA -0.213 4.107 4.320 0.001 0.000 0.220 130 A C 1.889 179.477 177.584 0.006 0.000 1.164 130 A CA 1.526 53.569 52.037 0.009 0.000 0.643 130 A CB -0.452 18.549 19.000 0.002 0.000 0.806 130 A HN 0.533 nan 8.150 nan 0.000 0.451 131 Q N -0.942 118.871 119.800 0.022 0.000 2.291 131 Q HA -0.100 4.240 4.340 0.001 0.000 0.205 131 Q C 1.989 177.993 176.000 0.006 0.000 0.970 131 Q CA 1.552 57.369 55.803 0.022 0.000 0.876 131 Q CB -0.358 28.412 28.738 0.052 0.000 0.935 131 Q HN 0.692 nan 8.270 nan 0.000 0.455 132 T N 1.158 115.718 114.554 0.009 0.000 2.622 132 T HA -0.158 4.192 4.350 0.001 0.000 0.266 132 T C 1.545 176.236 174.700 -0.015 0.000 1.047 132 T CA 1.261 63.360 62.100 -0.001 0.000 1.159 132 T CB -0.122 68.752 68.868 0.010 0.000 0.863 132 T HN 0.235 nan 8.240 nan 0.000 0.422 133 E N 1.054 121.246 120.200 -0.014 0.000 2.150 133 E HA 0.052 4.402 4.350 0.001 0.000 0.193 133 E C 2.507 179.088 176.600 -0.032 0.000 0.985 133 E CA 0.898 57.285 56.400 -0.021 0.000 0.814 133 E CB -0.539 29.149 29.700 -0.019 0.000 0.752 133 E HN 0.493 nan 8.360 nan 0.000 0.466 134 A N 1.215 124.013 122.820 -0.036 0.000 1.908 134 A HA -0.159 4.162 4.320 0.001 0.000 0.218 134 A C 2.373 179.928 177.584 -0.048 0.000 1.181 134 A CA 1.153 53.158 52.037 -0.054 0.000 0.627 134 A CB -0.705 18.261 19.000 -0.056 0.000 0.818 134 A HN 0.188 nan 8.150 nan 0.000 0.445 135 L N -0.947 120.254 121.223 -0.037 0.000 2.027 135 L HA -0.188 4.153 4.340 0.001 0.000 0.206 135 L C 2.591 179.437 176.870 -0.040 0.000 1.074 135 L CA 1.785 56.602 54.840 -0.039 0.000 0.745 135 L CB -0.371 41.660 42.059 -0.048 0.000 0.898 135 L HN 0.324 nan 8.230 nan 0.000 0.433 136 K N -0.057 120.321 120.400 -0.037 0.000 2.147 136 K HA -0.175 4.145 4.320 0.001 0.000 0.205 136 K C 1.795 178.376 176.600 -0.031 0.000 1.049 136 K CA 1.344 57.612 56.287 -0.032 0.000 0.936 136 K CB -0.037 32.447 32.500 -0.026 0.000 0.722 136 K HN 0.358 nan 8.250 nan 0.000 0.446 137 E N -0.768 119.411 120.200 -0.035 0.000 2.478 137 E HA 0.033 4.383 4.350 0.001 0.000 0.194 137 E C 0.713 177.288 176.600 -0.041 0.000 1.045 137 E CA 0.323 56.701 56.400 -0.037 0.000 0.868 137 E CB 0.524 30.199 29.700 -0.042 0.000 0.885 137 E HN 0.457 nan 8.360 nan 0.000 0.505 138 G N 1.843 110.617 108.800 -0.043 0.000 2.136 138 G HA2 -0.347 3.613 3.960 0.001 0.000 0.242 138 G HA3 -0.347 3.613 3.960 0.001 0.000 0.242 138 G C 0.847 175.712 174.900 -0.058 0.000 0.989 138 G CA 0.427 45.502 45.100 -0.042 0.000 0.682 138 G HN 0.223 nan 8.290 nan 0.000 0.522 139 R N -0.328 120.121 120.500 -0.085 0.000 2.153 139 R HA 0.270 4.610 4.340 0.001 0.000 0.218 139 R C 1.602 177.805 176.300 -0.161 0.000 1.072 139 R CA 1.478 57.487 56.100 -0.150 0.000 0.990 139 R CB -0.024 30.163 30.300 -0.189 0.000 0.889 139 R HN 0.791 nan 8.270 nan 0.000 0.452 140 I N -3.809 116.715 120.570 -0.076 0.000 3.042 140 I HA 0.354 4.524 4.170 0.001 0.000 0.310 140 I C -0.488 175.632 176.117 0.005 0.000 1.117 140 I CA -0.915 60.386 61.300 0.002 0.000 1.003 140 I CB 2.405 40.435 38.000 0.049 0.000 1.228 140 I HN -0.274 nan 8.210 nan 0.000 0.443 141 D N 2.169 122.586 120.400 0.028 0.000 2.423 141 D HA 0.372 5.012 4.640 0.001 0.000 0.212 141 D C 0.348 176.633 176.300 -0.025 0.000 1.060 141 D CA 0.532 54.528 54.000 -0.006 0.000 0.872 141 D CB 1.415 42.212 40.800 -0.005 0.000 1.012 141 D HN 0.683 nan 8.370 nan 0.000 0.503 142 A N 0.200 123.025 122.820 0.008 0.000 2.547 142 A HA 0.650 4.970 4.320 0.001 0.000 0.297 142 A C -0.564 177.039 177.584 0.033 0.000 1.056 142 A CA -0.430 51.591 52.037 -0.026 0.000 0.688 142 A CB 1.998 20.952 19.000 -0.076 0.000 1.282 142 A HN 0.015 nan 8.150 nan 0.000 0.400 143 G N 0.311 109.099 108.800 -0.020 0.000 2.609 143 G HA2 0.604 4.564 3.960 0.001 0.000 0.308 143 G HA3 0.604 4.564 3.960 0.001 0.000 0.308 143 G C -1.202 173.712 174.900 0.022 0.000 1.369 143 G CA -0.427 44.723 45.100 0.083 0.000 0.958 143 G HN 0.424 nan 8.290 nan 0.000 0.499 144 F N 1.991 122.064 119.950 0.204 0.000 2.404 144 F HA 0.606 5.133 4.527 0.001 0.000 0.358 144 F C 1.028 176.959 175.800 0.218 0.000 1.120 144 F CA 0.074 58.205 58.000 0.218 0.000 1.144 144 F CB 2.079 41.214 39.000 0.225 0.000 1.133 144 F HN 0.606 nan 8.300 nan 0.000 0.495 145 G N 2.494 111.504 108.800 0.350 0.000 2.818 145 G HA2 0.554 4.514 3.960 0.001 0.000 0.286 145 G HA3 0.554 4.514 3.960 0.001 0.000 0.286 145 G C -0.146 174.944 174.900 0.317 0.000 1.364 145 G CA -0.870 44.407 45.100 0.296 0.000 0.938 145 G HN 0.562 nan 8.290 nan 0.000 0.490 146 R N -0.884 119.790 120.500 0.290 0.000 2.543 146 R HA 0.339 4.679 4.340 0.001 0.000 0.323 146 R C -0.119 176.326 176.300 0.242 0.000 1.002 146 R CA 0.026 56.310 56.100 0.307 0.000 1.106 146 R CB -0.011 30.535 30.300 0.409 0.000 1.280 146 R HN 0.497 nan 8.270 nan 0.000 0.549 147 L N -3.905 117.444 121.223 0.212 0.000 2.999 147 L HA 0.530 4.870 4.340 0.001 0.000 0.274 147 L C -1.644 175.062 176.870 -0.275 0.000 1.044 147 L CA -1.330 53.538 54.840 0.046 0.000 0.943 147 L CB 1.731 43.776 42.059 -0.023 0.000 1.522 147 L HN -0.273 nan 8.230 nan 0.000 0.400 148 K N 1.386 121.415 120.400 -0.618 0.000 2.293 148 K HA 0.698 5.018 4.320 0.001 0.000 0.267 148 K C -1.570 174.715 176.600 -0.525 0.000 1.010 148 K CA -0.473 55.235 56.287 -0.966 0.000 0.875 148 K CB 1.178 32.851 32.500 -1.378 0.000 1.106 148 K HN 0.668 nan 8.250 nan 0.000 0.450 149 I N 3.259 123.617 120.570 -0.354 0.000 2.339 149 I HA 0.137 4.307 4.170 0.001 0.000 0.290 149 I C -0.217 175.846 176.117 -0.090 0.000 0.994 149 I CA -0.626 60.581 61.300 -0.154 0.000 1.191 149 I CB 1.996 39.972 38.000 -0.039 0.000 1.343 149 I HN 0.558 nan 8.210 nan 0.000 0.458 150 S N 5.405 121.051 115.700 -0.090 0.000 2.505 150 S HA 0.193 4.664 4.470 0.001 0.000 0.276 150 S C -0.412 174.205 174.600 0.027 0.000 1.274 150 S CA -0.258 57.933 58.200 -0.016 0.000 1.053 150 S CB 0.337 63.509 63.200 -0.047 0.000 0.919 150 S HN 0.561 nan 8.310 nan 0.000 0.490 151 D N 2.728 123.167 120.400 0.065 0.000 2.990 151 D HA 0.244 4.884 4.640 0.001 0.000 0.227 151 D C -2.119 174.198 176.300 0.028 0.000 1.249 151 D CA -1.758 52.262 54.000 0.032 0.000 0.891 151 D CB 2.176 42.991 40.800 0.024 0.000 1.647 151 D HN 0.145 nan 8.370 nan 0.000 0.530 152 P HA -0.061 nan 4.420 nan 0.000 0.219 152 P C 0.924 178.225 177.300 0.002 0.000 1.146 152 P CA 0.629 63.736 63.100 0.011 0.000 0.808 152 P CB 0.213 31.916 31.700 0.006 0.000 0.779 153 A N -0.320 122.496 122.820 -0.006 0.000 2.208 153 A HA 0.188 4.508 4.320 0.001 0.000 0.209 153 A C 1.396 178.958 177.584 -0.036 0.000 1.161 153 A CA 0.049 52.076 52.037 -0.017 0.000 0.782 153 A CB -0.863 18.127 19.000 -0.017 0.000 0.816 153 A HN 0.385 nan 8.150 nan 0.000 0.477 154 I N -3.326 117.215 120.570 -0.049 0.000 3.002 154 I HA 0.721 4.891 4.170 0.001 0.000 0.310 154 I C -0.878 175.153 176.117 -0.142 0.000 1.087 154 I CA -1.347 59.882 61.300 -0.118 0.000 1.017 154 I CB 2.397 40.291 38.000 -0.178 0.000 1.226 154 I HN 0.100 nan 8.210 nan 0.000 0.443 155 K N 1.193 121.450 120.400 -0.238 0.000 2.480 155 K HA 0.675 4.995 4.320 0.001 0.000 0.258 155 K C -1.719 174.672 176.600 -0.347 0.000 0.990 155 K CA -0.944 55.245 56.287 -0.164 0.000 0.857 155 K CB 2.099 34.592 32.500 -0.011 0.000 1.384 155 K HN 0.818 nan 8.250 nan 0.000 0.446 156 H N -0.699 118.394 119.070 0.037 0.000 2.821 156 H HA 0.497 5.053 4.556 0.000 0.000 0.373 156 H C -1.308 174.086 175.328 0.109 0.000 1.165 156 H CA -0.842 55.245 56.048 0.066 0.000 1.154 156 H CB 2.531 32.278 29.762 -0.024 0.000 1.765 156 H HN 0.598 nan 8.280 nan 0.000 0.549 157 S N 1.543 117.382 115.700 0.233 0.000 2.594 157 S HA 0.246 4.716 4.470 0.001 0.000 0.296 157 S C -1.031 173.496 174.600 -0.122 0.000 1.124 157 S CA -0.720 57.469 58.200 -0.017 0.000 1.011 157 S CB 1.365 64.431 63.200 -0.222 0.000 1.016 157 S HN 0.462 nan 8.310 nan 0.000 0.485 158 L N 4.969 126.024 121.223 -0.280 0.000 2.433 158 L HA 0.306 4.646 4.340 0.001 0.000 0.275 158 L C 0.628 177.154 176.870 -0.574 0.000 1.128 158 L CA 0.404 54.866 54.840 -0.629 0.000 0.875 158 L CB -0.248 41.472 42.059 -0.564 0.000 1.171 158 L HN 0.789 nan 8.230 nan 0.000 0.463 159 L N 4.908 125.849 121.223 -0.470 0.000 2.034 159 L HA 0.129 4.470 4.340 0.001 0.000 0.203 159 L C 0.971 177.773 176.870 -0.113 0.000 1.074 159 L CA 0.833 55.495 54.840 -0.296 0.000 0.748 159 L CB -0.337 41.703 42.059 -0.031 0.000 0.905 159 L HN 0.793 nan 8.230 nan 0.000 0.439 160 R N -1.528 118.867 120.500 -0.176 0.000 2.741 160 R HA 0.315 4.655 4.340 0.001 0.000 0.276 160 R C -1.578 174.560 176.300 -0.269 0.000 1.028 160 R CA -0.852 55.091 56.100 -0.262 0.000 0.865 160 R CB 0.872 30.919 30.300 -0.422 0.000 1.268 160 R HN -0.174 nan 8.270 nan 0.000 0.475 161 N N 0.790 119.327 118.700 -0.272 0.000 2.400 161 N HA 0.225 4.965 4.740 0.001 0.000 0.288 161 N C -1.152 174.250 175.510 -0.180 0.000 1.024 161 N CA -0.565 52.367 53.050 -0.196 0.000 0.894 161 N CB 1.951 40.341 38.487 -0.162 0.000 1.173 161 N HN 0.436 nan 8.380 nan 0.000 0.487 162 E N 1.303 121.449 120.200 -0.089 0.000 2.266 162 E HA 0.245 4.595 4.350 0.001 0.000 0.277 162 E C -0.050 176.544 176.600 -0.010 0.000 1.018 162 E CA -0.570 55.801 56.400 -0.048 0.000 0.840 162 E CB 1.932 31.652 29.700 0.035 0.000 1.082 162 E HN 0.164 nan 8.360 nan 0.000 0.395 163 R N 1.734 122.226 120.500 -0.014 0.000 2.590 163 R HA 0.157 4.497 4.340 0.001 0.000 0.274 163 R C -0.015 176.316 176.300 0.051 0.000 1.061 163 R CA -0.020 56.083 56.100 0.006 0.000 1.081 163 R CB 0.365 30.660 30.300 -0.007 0.000 0.984 163 R HN 0.312 nan 8.270 nan 0.000 0.448 164 L N 3.527 124.785 121.223 0.058 0.000 2.357 164 L HA 0.403 4.743 4.340 0.001 0.000 0.273 164 L C 0.292 177.206 176.870 0.073 0.000 1.080 164 L CA -0.174 54.726 54.840 0.100 0.000 0.803 164 L CB 1.039 43.150 42.059 0.087 0.000 1.174 164 L HN 0.449 nan 8.230 nan 0.000 0.443 165 M N 1.633 121.301 119.600 0.115 0.000 2.690 165 M HA 0.473 4.954 4.480 0.001 0.000 0.302 165 M C -1.132 175.244 176.300 0.127 0.000 1.234 165 M CA -0.948 54.418 55.300 0.110 0.000 0.853 165 M CB 2.626 35.316 32.600 0.150 0.000 1.748 165 M HN 0.116 nan 8.290 nan 0.000 0.469 166 V N 1.635 121.599 119.914 0.083 0.000 2.350 166 V HA 0.531 4.652 4.120 0.001 0.000 0.276 166 V C 0.070 176.162 176.094 -0.003 0.000 1.028 166 V CA -0.869 61.459 62.300 0.046 0.000 0.860 166 V CB 0.845 32.670 31.823 0.004 0.000 0.990 166 V HN 0.892 nan 8.190 nan 0.000 0.453 167 A N 5.710 128.508 122.820 -0.036 0.000 2.354 167 A HA 0.732 5.053 4.320 0.001 0.000 0.281 167 A C -0.070 177.402 177.584 -0.188 0.000 1.174 167 A CA -0.236 51.671 52.037 -0.217 0.000 0.828 167 A CB 0.549 19.407 19.000 -0.237 0.000 1.099 167 A HN 1.400 nan 8.150 nan 0.000 0.516 168 V N 0.770 120.550 119.914 -0.223 0.000 3.130 168 V HA 0.522 4.642 4.120 0.001 0.000 0.310 168 V C 0.056 176.086 176.094 -0.108 0.000 1.158 168 V CA -1.030 61.169 62.300 -0.168 0.000 1.029 168 V CB 1.473 33.171 31.823 -0.208 0.000 1.057 168 V HN 0.944 nan 8.190 nan 0.000 0.436 169 H N 1.565 120.585 119.070 -0.084 0.000 2.707 169 H HA 0.412 4.968 4.556 -0.000 0.000 0.359 169 H C 1.250 176.554 175.328 -0.041 0.000 1.113 169 H CA 0.543 56.557 56.048 -0.057 0.000 1.422 169 H CB 2.173 31.932 29.762 -0.004 0.000 1.443 169 H HN 1.050 nan 8.280 nan 0.000 0.591 170 A N 3.248 125.743 122.820 -0.542 0.000 2.019 170 A HA -0.188 4.132 4.320 0.001 0.000 0.219 170 A C 2.351 179.899 177.584 -0.060 0.000 1.164 170 A CA 1.742 53.600 52.037 -0.298 0.000 0.644 170 A CB -0.608 18.139 19.000 -0.421 0.000 0.805 170 A HN 0.759 nan 8.150 nan 0.000 0.449 171 S N -1.261 114.533 115.700 0.157 0.000 2.522 171 S HA -0.040 4.431 4.470 0.001 0.000 0.227 171 S C 0.877 175.564 174.600 0.144 0.000 0.986 171 S CA -0.109 58.203 58.200 0.188 0.000 0.929 171 S CB -0.592 62.762 63.200 0.256 0.000 0.769 171 S HN 0.631 nan 8.310 nan 0.000 0.529 172 H N 3.146 122.271 119.070 0.092 0.000 2.815 172 H HA 0.162 4.718 4.556 0.000 0.000 0.350 172 H C -1.766 173.575 175.328 0.021 0.000 1.080 172 H CA -1.079 54.997 56.048 0.047 0.000 1.433 172 H CB 1.178 30.965 29.762 0.042 0.000 1.432 172 H HN 0.040 nan 8.280 nan 0.000 0.592 173 P HA -0.177 nan 4.420 nan 0.000 0.217 173 P C 1.778 179.171 177.300 0.155 0.000 1.151 173 P CA 1.144 64.263 63.100 0.032 0.000 0.849 173 P CB 0.167 31.833 31.700 -0.056 0.000 0.787 174 L N -0.932 120.511 121.223 0.367 0.000 2.191 174 L HA -0.178 4.162 4.340 0.001 0.000 0.212 174 L C 2.291 179.214 176.870 0.088 0.000 1.103 174 L CA 1.297 56.249 54.840 0.188 0.000 0.769 174 L CB -0.905 41.213 42.059 0.099 0.000 0.908 174 L HN 0.116 nan 8.230 nan 0.000 0.438 175 N N -0.304 118.451 118.700 0.091 0.000 2.453 175 N HA -0.179 4.562 4.740 0.001 0.000 0.183 175 N C 1.572 177.092 175.510 0.017 0.000 1.041 175 N CA 0.367 53.434 53.050 0.028 0.000 0.900 175 N CB 0.226 38.719 38.487 0.009 0.000 0.961 175 N HN 0.384 nan 8.380 nan 0.000 0.443 176 Q N -0.234 119.584 119.800 0.030 0.000 2.364 176 Q HA -0.027 4.313 4.340 0.001 0.000 0.207 176 Q C 0.833 176.842 176.000 0.014 0.000 0.970 176 Q CA 0.696 56.510 55.803 0.017 0.000 0.888 176 Q CB 0.062 28.812 28.738 0.020 0.000 0.951 176 Q HN 0.468 nan 8.270 nan 0.000 0.469 177 M N -0.401 119.209 119.600 0.017 0.000 2.475 177 M HA 0.098 4.578 4.480 0.001 0.000 0.261 177 M C 1.441 177.740 176.300 -0.002 0.000 1.177 177 M CA 0.058 55.363 55.300 0.007 0.000 0.979 177 M CB 0.015 32.620 32.600 0.010 0.000 1.482 177 M HN 0.061 nan 8.290 nan 0.000 0.484 178 K N 1.237 121.637 120.400 -0.000 0.000 2.113 178 K HA -0.197 4.123 4.320 0.001 0.000 0.208 178 K C 0.661 177.261 176.600 -0.001 0.000 1.047 178 K CA 1.677 57.964 56.287 -0.000 0.000 0.928 178 K CB 0.282 32.780 32.500 -0.003 0.000 0.716 178 K HN 0.268 nan 8.250 nan 0.000 0.446 179 D N -0.675 119.723 120.400 -0.003 0.000 2.350 179 D HA -0.020 4.620 4.640 0.001 0.000 0.213 179 D C 1.368 177.663 176.300 -0.009 0.000 1.031 179 D CA 0.585 54.582 54.000 -0.005 0.000 0.861 179 D CB 0.566 41.364 40.800 -0.003 0.000 0.926 179 D HN 0.254 nan 8.370 nan 0.000 0.520 180 K N -0.076 120.316 120.400 -0.013 0.000 2.462 180 K HA 0.277 4.597 4.320 0.001 0.000 0.201 180 K C 0.514 177.088 176.600 -0.043 0.000 1.268 180 K CA 0.574 56.849 56.287 -0.019 0.000 0.933 180 K CB 1.443 33.938 32.500 -0.009 0.000 1.162 180 K HN 0.098 nan 8.250 nan 0.000 0.527 181 G N 0.962 109.732 108.800 -0.050 0.000 2.619 181 G HA2 -0.090 3.870 3.960 0.001 0.000 0.686 181 G HA3 -0.090 3.870 3.960 0.001 0.000 0.686 181 G C -0.772 174.048 174.900 -0.133 0.000 1.256 181 G CA -0.468 44.576 45.100 -0.093 0.000 0.826 181 G HN 0.441 nan 8.290 nan 0.000 0.619 182 V N -2.594 117.213 119.914 -0.179 0.000 3.156 182 V HA 1.006 5.126 4.120 0.001 0.000 0.311 182 V C 0.050 175.934 176.094 -0.351 0.000 1.208 182 V CA -1.039 61.159 62.300 -0.170 0.000 1.063 182 V CB 1.686 33.489 31.823 -0.033 0.000 1.098 182 V HN 1.250 nan 8.190 nan 0.000 0.452 183 H N -0.689 118.373 119.070 -0.014 0.000 2.737 183 H HA 0.649 5.205 4.556 0.001 0.000 0.358 183 H C 0.763 176.073 175.328 -0.030 0.000 1.187 183 H CA -0.475 55.548 56.048 -0.043 0.000 1.221 183 H CB 1.749 31.479 29.762 -0.054 0.000 1.799 183 H HN 0.566 nan 8.280 nan 0.000 0.568 184 L N 0.492 121.744 121.223 0.048 0.000 2.081 184 L HA -0.232 4.108 4.340 0.001 0.000 0.212 184 L C 1.933 178.911 176.870 0.180 0.000 1.080 184 L CA 1.533 56.363 54.840 -0.016 0.000 0.754 184 L CB -0.377 41.505 42.059 -0.296 0.000 0.893 184 L HN 0.720 nan 8.230 nan 0.000 0.433 185 N N -1.290 117.491 118.700 0.134 0.000 2.573 185 N HA -0.183 4.557 4.740 0.001 0.000 0.187 185 N C 0.953 176.540 175.510 0.128 0.000 1.107 185 N CA 1.055 54.187 53.050 0.136 0.000 0.918 185 N CB -0.538 37.989 38.487 0.066 0.000 0.966 185 N HN 0.334 nan 8.380 nan 0.000 0.448 186 D N 0.220 120.701 120.400 0.136 0.000 2.355 186 D HA 0.071 4.711 4.640 0.001 0.000 0.218 186 D C 1.325 177.700 176.300 0.125 0.000 1.004 186 D CA 0.304 54.375 54.000 0.118 0.000 0.880 186 D CB 0.427 41.294 40.800 0.111 0.000 0.911 186 D HN 0.408 nan 8.370 nan 0.000 0.528 187 L N -0.320 121.002 121.223 0.164 0.000 2.664 187 L HA 0.140 4.481 4.340 0.001 0.000 0.233 187 L C 1.676 178.601 176.870 0.091 0.000 1.113 187 L CA -0.184 54.749 54.840 0.155 0.000 0.896 187 L CB 0.327 42.535 42.059 0.250 0.000 1.163 187 L HN -0.145 nan 8.230 nan 0.000 0.497 188 I N 0.743 121.362 120.570 0.081 0.000 2.361 188 I HA -0.258 3.912 4.170 0.001 0.000 0.251 188 I C 1.705 177.801 176.117 -0.035 0.000 1.133 188 I CA 1.586 62.877 61.300 -0.015 0.000 1.413 188 I CB -0.280 37.734 38.000 0.023 0.000 1.073 188 I HN 0.217 nan 8.210 nan 0.000 0.424 189 D N 0.203 120.608 120.400 0.008 0.000 2.349 189 D HA 0.035 4.676 4.640 0.001 0.000 0.214 189 D C 0.527 176.839 176.300 0.021 0.000 1.063 189 D CA 0.210 54.215 54.000 0.007 0.000 0.847 189 D CB 0.221 41.033 40.800 0.020 0.000 0.933 189 D HN 0.324 nan 8.370 nan 0.000 0.513 190 E N 0.962 121.180 120.200 0.029 0.000 2.318 190 E HA 0.205 4.555 4.350 0.001 0.000 0.265 190 E C 0.202 176.810 176.600 0.014 0.000 1.069 190 E CA -0.346 56.084 56.400 0.051 0.000 0.893 190 E CB 1.376 31.116 29.700 0.066 0.000 1.076 190 E HN -0.028 nan 8.360 nan 0.000 0.414 191 K N 1.808 122.224 120.400 0.028 0.000 2.315 191 K HA 0.261 4.581 4.320 0.001 0.000 0.291 191 K C -0.051 176.557 176.600 0.013 0.000 1.074 191 K CA 0.126 56.421 56.287 0.013 0.000 0.936 191 K CB 0.077 32.590 32.500 0.022 0.000 1.049 191 K HN 0.271 nan 8.250 nan 0.000 0.471 192 I N 4.685 125.255 120.570 -0.001 0.000 2.336 192 I HA 0.177 4.347 4.170 0.001 0.000 0.292 192 I C -0.144 175.998 176.117 0.042 0.000 0.991 192 I CA -0.761 60.550 61.300 0.018 0.000 1.227 192 I CB 1.031 39.026 38.000 -0.009 0.000 1.366 192 I HN 0.333 nan 8.210 nan 0.000 0.466 193 L N 7.421 128.693 121.223 0.082 0.000 2.261 193 L HA 0.454 4.794 4.340 0.001 0.000 0.289 193 L C -0.223 176.756 176.870 0.182 0.000 1.059 193 L CA -0.348 54.565 54.840 0.120 0.000 0.816 193 L CB 0.476 42.611 42.059 0.127 0.000 1.191 193 L HN 0.429 nan 8.230 nan 0.000 0.431 194 L N 4.171 125.472 121.223 0.129 0.000 2.387 194 L HA 0.620 4.960 4.340 0.001 0.000 0.266 194 L C -0.628 176.335 176.870 0.156 0.000 1.059 194 L CA -0.808 54.066 54.840 0.056 0.000 0.801 194 L CB 1.331 43.395 42.059 0.008 0.000 1.223 194 L HN 0.483 nan 8.230 nan 0.000 0.456 195 Y N -0.895 119.492 120.300 0.146 0.000 2.702 195 Y HA 0.604 5.154 4.550 0.001 0.000 0.336 195 Y C -3.150 172.850 175.900 0.167 0.000 1.203 195 Y CA -2.180 55.986 58.100 0.110 0.000 1.072 195 Y CB 0.428 38.920 38.460 0.052 0.000 1.327 195 Y HN 0.254 nan 8.280 nan 0.000 0.456 196 P HA 0.224 nan 4.420 nan 0.000 0.302 196 P C 0.104 177.501 177.300 0.161 0.000 1.307 196 P CA -0.216 63.041 63.100 0.261 0.000 0.754 196 P CB 1.429 33.254 31.700 0.209 0.000 1.298 197 S N -2.873 112.901 115.700 0.123 0.000 2.577 197 S HA 0.111 4.581 4.470 0.001 0.000 0.219 197 S C 0.847 175.489 174.600 0.069 0.000 0.962 197 S CA -0.329 57.923 58.200 0.086 0.000 0.921 197 S CB -1.128 62.116 63.200 0.073 0.000 0.789 197 S HN 0.541 nan 8.310 nan 0.000 0.497 198 S N 1.710 117.455 115.700 0.075 0.000 2.624 198 S HA 0.496 4.966 4.470 0.001 0.000 0.263 198 S C -2.841 171.791 174.600 0.054 0.000 1.287 198 S CA -1.202 57.034 58.200 0.059 0.000 0.990 198 S CB -0.548 62.689 63.200 0.062 0.000 0.950 198 S HN 0.116 nan 8.310 nan 0.000 0.561 199 P HA 0.154 nan 4.420 nan 0.000 0.266 199 P C -0.455 176.868 177.300 0.038 0.000 1.193 199 P CA -0.068 63.052 63.100 0.034 0.000 0.770 199 P CB 0.299 32.014 31.700 0.025 0.000 0.836 200 K N 3.210 123.629 120.400 0.031 0.000 2.154 200 K HA 0.370 4.690 4.320 0.001 0.000 0.264 200 K C -2.034 174.578 176.600 0.020 0.000 1.008 200 K CA -1.826 54.478 56.287 0.029 0.000 0.937 200 K CB -0.511 32.002 32.500 0.022 0.000 1.002 200 K HN 0.394 nan 8.250 nan 0.000 0.469 201 P HA 0.165 nan 4.420 nan 0.000 0.275 201 P C -0.709 176.615 177.300 0.040 0.000 1.228 201 P CA -0.311 62.800 63.100 0.019 0.000 0.786 201 P CB 0.651 32.352 31.700 0.001 0.000 0.927 202 N N 0.166 118.901 118.700 0.059 0.000 3.418 202 N HA 0.127 4.867 4.740 0.001 0.000 0.316 202 N C 0.476 176.068 175.510 0.136 0.000 1.601 202 N CA -0.940 52.175 53.050 0.109 0.000 0.805 202 N CB -0.365 38.197 38.487 0.125 0.000 1.873 202 N HN 0.190 nan 8.380 nan 0.000 0.615 203 F N 0.954 120.935 119.950 0.051 0.000 2.115 203 F HA -0.243 4.285 4.527 0.001 0.000 0.300 203 F C 2.221 178.015 175.800 -0.010 0.000 1.092 203 F CA 2.876 60.902 58.000 0.043 0.000 1.245 203 F CB -0.295 38.743 39.000 0.062 0.000 0.995 203 F HN 0.589 nan 8.300 nan 0.000 0.481 204 S N -1.545 114.205 115.700 0.082 0.000 2.453 204 S HA -0.146 4.324 4.470 0.001 0.000 0.231 204 S C 1.815 176.385 174.600 -0.050 0.000 1.005 204 S CA 1.241 59.423 58.200 -0.029 0.000 0.949 204 S CB -1.071 62.125 63.200 -0.007 0.000 0.774 204 S HN 0.458 nan 8.310 nan 0.000 0.510 205 T N 1.459 116.001 114.554 -0.020 0.000 2.684 205 T HA -0.164 4.187 4.350 0.001 0.000 0.267 205 T C 1.657 176.350 174.700 -0.011 0.000 1.036 205 T CA 1.977 64.073 62.100 -0.007 0.000 1.148 205 T CB -0.721 68.152 68.868 0.008 0.000 0.863 205 T HN 0.768 nan 8.240 nan 0.000 0.436 206 H N 0.892 119.873 119.070 -0.149 0.000 2.387 206 H HA 0.010 4.566 4.556 0.000 0.000 0.299 206 H C 2.014 177.247 175.328 -0.159 0.000 1.090 206 H CA 1.190 57.139 56.048 -0.165 0.000 1.332 206 H CB -0.632 28.994 29.762 -0.226 0.000 1.386 206 H HN 0.125 nan 8.280 nan 0.000 0.516 207 V N 0.351 120.096 119.914 -0.281 0.000 2.287 207 V HA -0.299 3.821 4.120 0.001 0.000 0.248 207 V C 2.467 178.558 176.094 -0.005 0.000 1.053 207 V CA 1.951 64.120 62.300 -0.217 0.000 1.027 207 V CB -0.498 31.262 31.823 -0.106 0.000 0.646 207 V HN 0.466 nan 8.190 nan 0.000 0.447 208 M N -0.048 119.578 119.600 0.043 0.000 2.229 208 M HA -0.097 4.383 4.480 0.001 0.000 0.264 208 M C 2.031 178.383 176.300 0.086 0.000 1.063 208 M CA 1.388 56.765 55.300 0.130 0.000 1.114 208 M CB -1.611 31.013 32.600 0.039 0.000 1.387 208 M HN 0.396 nan 8.290 nan 0.000 0.420 209 N N 1.200 119.882 118.700 -0.031 0.000 2.120 209 N HA -0.097 4.643 4.740 0.001 0.000 0.188 209 N C 1.770 177.213 175.510 -0.112 0.000 1.024 209 N CA 1.347 54.361 53.050 -0.060 0.000 0.852 209 N CB -0.542 37.913 38.487 -0.054 0.000 1.003 209 N HN 0.612 nan 8.380 nan 0.000 0.424 210 I N -2.730 117.697 120.570 -0.238 0.000 2.493 210 I HA -0.110 4.061 4.170 0.001 0.000 0.254 210 I C 1.540 177.567 176.117 -0.150 0.000 1.160 210 I CA 1.028 62.174 61.300 -0.257 0.000 1.445 210 I CB -0.497 37.266 38.000 -0.395 0.000 1.086 210 I HN -0.209 nan 8.210 nan 0.000 0.433 211 F N 2.145 122.064 119.950 -0.051 0.000 2.075 211 F HA -0.143 4.384 4.527 0.000 0.000 0.297 211 F C 2.872 178.663 175.800 -0.015 0.000 1.113 211 F CA 2.006 60.006 58.000 -0.001 0.000 1.218 211 F CB -0.865 38.123 39.000 -0.019 0.000 0.984 211 F HN 0.008 nan 8.300 nan 0.000 0.472 212 S N -0.263 115.524 115.700 0.145 0.000 2.383 212 S HA -0.213 4.258 4.470 0.001 0.000 0.229 212 S C 1.537 176.110 174.600 -0.044 0.000 1.030 212 S CA 1.508 59.733 58.200 0.042 0.000 1.002 212 S CB -0.482 62.725 63.200 0.013 0.000 0.829 212 S HN 0.338 nan 8.310 nan 0.000 0.467 213 D N 0.514 120.826 120.400 -0.147 0.000 2.265 213 D HA -0.077 4.564 4.640 0.001 0.000 0.208 213 D C 0.893 176.867 176.300 -0.544 0.000 0.977 213 D CA 1.012 54.798 54.000 -0.357 0.000 0.871 213 D CB -0.139 40.364 40.800 -0.495 0.000 0.925 213 D HN 0.528 nan 8.370 nan 0.000 0.485 214 H N -1.552 117.516 119.070 -0.003 0.000 2.567 214 H HA 0.352 4.909 4.556 0.000 0.000 0.267 214 H C 1.114 176.455 175.328 0.021 0.000 1.148 214 H CA 0.345 56.392 56.048 -0.001 0.000 1.031 214 H CB 0.703 30.455 29.762 -0.018 0.000 1.691 214 H HN 0.047 nan 8.280 nan 0.000 0.588 215 G N 1.681 110.528 108.800 0.078 0.000 2.221 215 G HA2 -0.268 3.692 3.960 0.001 0.000 0.265 215 G HA3 -0.268 3.692 3.960 0.001 0.000 0.265 215 G C -0.077 174.877 174.900 0.089 0.000 1.041 215 G CA 0.084 45.223 45.100 0.065 0.000 0.807 215 G HN 0.299 nan 8.290 nan 0.000 0.502 216 L N -0.576 120.731 121.223 0.139 0.000 2.317 216 L HA 0.728 5.068 4.340 0.001 0.000 0.281 216 L C 0.119 177.055 176.870 0.110 0.000 1.024 216 L CA -0.990 53.950 54.840 0.168 0.000 0.810 216 L CB 1.982 44.242 42.059 0.334 0.000 1.240 216 L HN 0.172 nan 8.230 nan 0.000 0.427 217 E N 4.499 124.710 120.200 0.019 0.000 2.331 217 E HA 0.379 4.730 4.350 0.001 0.000 0.243 217 E C -2.545 173.968 176.600 -0.144 0.000 0.925 217 E CA -2.018 54.347 56.400 -0.058 0.000 0.760 217 E CB 1.170 30.852 29.700 -0.031 0.000 1.254 217 E HN 0.152 nan 8.360 nan 0.000 0.419 218 P HA -0.014 nan 4.420 nan 0.000 0.262 218 P C 0.373 177.558 177.300 -0.192 0.000 1.182 218 P CA 0.315 63.195 63.100 -0.367 0.000 0.761 218 P CB 0.895 32.220 31.700 -0.625 0.000 0.795 219 T N -0.193 114.284 114.554 -0.130 0.000 3.065 219 T HA 0.136 4.486 4.350 0.001 0.000 0.252 219 T C 0.366 175.028 174.700 -0.064 0.000 1.099 219 T CA 0.295 62.348 62.100 -0.078 0.000 1.063 219 T CB -0.031 68.808 68.868 -0.050 0.000 0.948 219 T HN 0.289 nan 8.240 nan 0.000 0.506 220 K N 0.861 121.216 120.400 -0.075 0.000 2.705 220 K HA 0.529 4.849 4.320 0.001 0.000 0.238 220 K C -1.889 174.679 176.600 -0.053 0.000 0.996 220 K CA -0.601 55.657 56.287 -0.048 0.000 1.007 220 K CB 1.517 34.000 32.500 -0.028 0.000 1.206 220 K HN 0.040 nan 8.250 nan 0.000 0.488 221 I N 1.928 122.470 120.570 -0.046 0.000 2.474 221 I HA 0.293 4.463 4.170 0.001 0.000 0.294 221 I C -0.631 175.481 176.117 -0.007 0.000 1.005 221 I CA -0.499 60.780 61.300 -0.035 0.000 1.113 221 I CB 1.700 39.669 38.000 -0.052 0.000 1.289 221 I HN 0.454 nan 8.210 nan 0.000 0.436 222 N N 4.664 123.372 118.700 0.012 0.000 2.296 222 N HA 0.290 5.030 4.740 0.001 0.000 0.294 222 N C -1.251 174.289 175.510 0.049 0.000 1.033 222 N CA -0.700 52.366 53.050 0.028 0.000 0.839 222 N CB 2.409 40.915 38.487 0.032 0.000 1.395 222 N HN 0.547 nan 8.380 nan 0.000 0.479 223 E N 2.305 122.535 120.200 0.051 0.000 2.197 223 E HA 0.373 4.723 4.350 0.001 0.000 0.281 223 E C -0.642 176.010 176.600 0.087 0.000 0.995 223 E CA -0.738 55.706 56.400 0.074 0.000 0.808 223 E CB 1.127 30.862 29.700 0.060 0.000 1.093 223 E HN 0.362 nan 8.360 nan 0.000 0.394 224 V N 1.720 121.710 119.914 0.127 0.000 3.158 224 V HA 0.467 4.587 4.120 0.001 0.000 0.315 224 V C 1.152 177.326 176.094 0.134 0.000 1.148 224 V CA -0.802 61.566 62.300 0.112 0.000 1.042 224 V CB 1.755 33.637 31.823 0.099 0.000 1.101 224 V HN 0.857 nan 8.190 nan 0.000 0.448 225 R N 0.614 121.170 120.500 0.093 0.000 2.075 225 R HA 0.044 4.385 4.340 0.001 0.000 0.232 225 R C 0.557 176.918 176.300 0.102 0.000 1.126 225 R CA 1.920 58.071 56.100 0.086 0.000 0.963 225 R CB 0.170 30.503 30.300 0.055 0.000 0.858 225 R HN 0.974 nan 8.270 nan 0.000 0.435 226 E N -2.820 117.418 120.200 0.062 0.000 2.429 226 E HA 0.050 4.400 4.350 0.001 0.000 0.280 226 E C 0.005 176.462 176.600 -0.239 0.000 1.068 226 E CA -0.583 55.813 56.400 -0.007 0.000 0.837 226 E CB 1.145 30.852 29.700 0.012 0.000 1.357 226 E HN -0.157 nan 8.360 nan 0.000 0.455 227 V N 1.088 120.693 119.914 -0.514 0.000 2.343 227 V HA -0.286 3.835 4.120 0.001 0.000 0.247 227 V C 2.358 178.209 176.094 -0.406 0.000 1.051 227 V CA 2.792 64.545 62.300 -0.912 0.000 1.036 227 V CB -0.646 30.608 31.823 -0.947 0.000 0.654 227 V HN 0.782 nan 8.190 nan 0.000 0.451 228 Q N -0.622 119.067 119.800 -0.185 0.000 2.170 228 Q HA -0.228 4.113 4.340 0.001 0.000 0.203 228 Q C 2.171 178.124 176.000 -0.079 0.000 0.976 228 Q CA 2.167 57.904 55.803 -0.110 0.000 0.858 228 Q CB -0.590 28.167 28.738 0.032 0.000 0.907 228 Q HN 0.560 nan 8.270 nan 0.000 0.433 229 L N 1.444 122.628 121.223 -0.065 0.000 2.017 229 L HA -0.039 4.301 4.340 0.001 0.000 0.208 229 L C 2.493 179.337 176.870 -0.042 0.000 1.073 229 L CA 2.154 56.973 54.840 -0.034 0.000 0.745 229 L CB -1.014 41.040 42.059 -0.009 0.000 0.894 229 L HN 0.289 nan 8.230 nan 0.000 0.432 230 A N -0.413 122.360 122.820 -0.080 0.000 1.917 230 A HA -0.221 4.099 4.320 0.001 0.000 0.219 230 A C 2.286 179.839 177.584 -0.052 0.000 1.182 230 A CA 2.248 54.260 52.037 -0.042 0.000 0.633 230 A CB -1.005 17.968 19.000 -0.045 0.000 0.819 230 A HN 0.521 nan 8.150 nan 0.000 0.448 231 L N -0.887 120.277 121.223 -0.098 0.000 2.046 231 L HA -0.117 4.223 4.340 0.001 0.000 0.208 231 L C 2.869 179.701 176.870 -0.063 0.000 1.077 231 L CA 1.120 55.902 54.840 -0.097 0.000 0.747 231 L CB -0.838 41.152 42.059 -0.115 0.000 0.896 231 L HN 0.495 nan 8.230 nan 0.000 0.432 232 G N 0.035 108.811 108.800 -0.040 0.000 2.418 232 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 232 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 232 G C 1.629 176.533 174.900 0.006 0.000 1.158 232 G CA 0.576 45.670 45.100 -0.009 0.000 0.771 232 G HN 0.227 nan 8.290 nan 0.000 0.545 233 L N 0.168 121.392 121.223 0.003 0.000 2.093 233 L HA -0.065 4.275 4.340 0.001 0.000 0.208 233 L C 2.986 179.867 176.870 0.018 0.000 1.085 233 L CA 0.317 55.166 54.840 0.014 0.000 0.755 233 L CB -0.486 41.583 42.059 0.017 0.000 0.904 233 L HN 0.078 nan 8.230 nan 0.000 0.435 234 V N 0.308 120.225 119.914 0.005 0.000 2.287 234 V HA -0.329 3.791 4.120 0.001 0.000 0.248 234 V C 2.771 178.898 176.094 0.055 0.000 1.053 234 V CA 1.933 64.238 62.300 0.008 0.000 1.027 234 V CB -0.908 30.890 31.823 -0.042 0.000 0.646 234 V HN 0.504 nan 8.190 nan 0.000 0.447 235 A N -0.283 122.562 122.820 0.042 0.000 2.019 235 A HA -0.058 4.263 4.320 0.001 0.000 0.219 235 A C 2.218 179.910 177.584 0.179 0.000 1.164 235 A CA 1.886 53.991 52.037 0.113 0.000 0.644 235 A CB -0.531 18.502 19.000 0.055 0.000 0.805 235 A HN 0.615 nan 8.150 nan 0.000 0.449 236 A N -2.086 120.787 122.820 0.089 0.000 2.218 236 A HA 0.428 4.749 4.320 0.001 0.000 0.209 236 A C 1.647 179.232 177.584 0.002 0.000 1.168 236 A CA 1.161 53.231 52.037 0.055 0.000 0.804 236 A CB -0.651 18.370 19.000 0.035 0.000 0.834 236 A HN 1.854 nan 8.150 nan 0.000 0.482 237 G N -0.832 107.962 108.800 -0.010 0.000 2.131 237 G HA2 -0.165 3.796 3.960 0.001 0.000 0.201 237 G HA3 -0.165 3.796 3.960 0.001 0.000 0.201 237 G C 0.425 175.313 174.900 -0.021 0.000 1.000 237 G CA 0.359 45.415 45.100 -0.073 0.000 0.680 237 G HN 0.354 nan 8.290 nan 0.000 0.514 238 E N -0.090 120.113 120.200 0.005 0.000 2.442 238 E HA 0.354 4.704 4.350 0.001 0.000 0.195 238 E C 1.577 178.190 176.600 0.021 0.000 1.030 238 E CA 1.360 57.768 56.400 0.012 0.000 0.869 238 E CB 0.638 30.348 29.700 0.017 0.000 0.857 238 E HN 1.359 nan 8.360 nan 0.000 0.505 239 G N 0.933 109.750 108.800 0.028 0.000 2.403 239 G HA2 0.133 4.093 3.960 0.001 0.000 0.223 239 G HA3 0.133 4.093 3.960 0.001 0.000 0.223 239 G C -1.125 173.781 174.900 0.010 0.000 1.287 239 G CA -0.300 44.819 45.100 0.033 0.000 0.982 239 G HN 0.126 nan 8.290 nan 0.000 0.471 240 I N -2.483 118.082 120.570 -0.008 0.000 3.108 240 I HA 0.935 5.105 4.170 0.001 0.000 0.312 240 I C -0.438 175.693 176.117 0.023 0.000 1.095 240 I CA -1.068 60.207 61.300 -0.041 0.000 1.000 240 I CB 2.224 40.156 38.000 -0.113 0.000 1.229 240 I HN 0.835 nan 8.210 nan 0.000 0.454 241 S N 2.109 117.834 115.700 0.041 0.000 2.536 241 S HA 0.676 5.146 4.470 0.001 0.000 0.271 241 S C -1.329 173.373 174.600 0.169 0.000 1.134 241 S CA -0.523 57.759 58.200 0.137 0.000 0.897 241 S CB 1.532 64.836 63.200 0.173 0.000 1.094 241 S HN 0.531 nan 8.310 nan 0.000 0.473 242 L N 4.186 125.553 121.223 0.239 0.000 2.265 242 L HA 0.661 5.001 4.340 0.001 0.000 0.288 242 L C -0.185 176.918 176.870 0.387 0.000 1.058 242 L CA -0.180 54.810 54.840 0.251 0.000 0.809 242 L CB 1.300 43.489 42.059 0.216 0.000 1.179 242 L HN 0.502 nan 8.230 nan 0.000 0.429 243 V N 1.930 122.046 119.914 0.337 0.000 3.007 243 V HA 0.779 4.899 4.120 0.001 0.000 0.311 243 V C -2.757 173.510 176.094 0.289 0.000 1.120 243 V CA -2.573 59.938 62.300 0.352 0.000 0.980 243 V CB 2.039 34.006 31.823 0.240 0.000 1.033 243 V HN 0.447 nan 8.190 nan 0.000 0.429 244 P HA 0.307 nan 4.420 nan 0.000 0.271 244 P C 0.801 178.150 177.300 0.080 0.000 1.218 244 P CA 0.453 63.675 63.100 0.202 0.000 0.780 244 P CB 1.105 32.927 31.700 0.204 0.000 0.901 245 A N 2.732 125.579 122.820 0.045 0.000 1.986 245 A HA -0.224 4.097 4.320 0.001 0.000 0.220 245 A C 2.099 179.630 177.584 -0.089 0.000 1.171 245 A CA 2.416 54.431 52.037 -0.037 0.000 0.640 245 A CB -1.843 17.146 19.000 -0.019 0.000 0.811 245 A HN 0.634 nan 8.150 nan 0.000 0.451 246 S N -0.048 115.642 115.700 -0.016 0.000 2.440 246 S HA -0.182 4.288 4.470 0.001 0.000 0.238 246 S C 1.771 176.333 174.600 -0.062 0.000 1.010 246 S CA 1.846 60.047 58.200 0.002 0.000 0.972 246 S CB -1.500 61.754 63.200 0.091 0.000 0.774 246 S HN 0.881 nan 8.310 nan 0.000 0.501 247 T N -0.473 113.998 114.554 -0.138 0.000 3.113 247 T HA 0.020 4.371 4.350 0.001 0.000 0.263 247 T C 1.537 175.983 174.700 -0.423 0.000 1.143 247 T CA 0.648 62.569 62.100 -0.299 0.000 1.090 247 T CB -0.631 68.108 68.868 -0.214 0.000 0.922 247 T HN 0.531 nan 8.240 nan 0.000 0.521 248 Q N 0.952 120.406 119.800 -0.577 0.000 2.508 248 Q HA 0.001 4.341 4.340 0.001 0.000 0.214 248 Q C 2.309 178.126 176.000 -0.305 0.000 0.979 248 Q CA 0.829 56.194 55.803 -0.730 0.000 0.911 248 Q CB -0.276 28.052 28.738 -0.684 0.000 0.969 248 Q HN 0.566 nan 8.270 nan 0.000 0.504 249 S N 0.702 116.282 115.700 -0.200 0.000 2.420 249 S HA -0.102 4.369 4.470 0.001 0.000 0.237 249 S C 0.840 175.389 174.600 -0.084 0.000 1.023 249 S CA 0.755 58.909 58.200 -0.078 0.000 0.991 249 S CB -0.048 63.188 63.200 0.060 0.000 0.792 249 S HN 0.315 nan 8.310 nan 0.000 0.488 250 I N 2.351 122.813 120.570 -0.180 0.000 2.312 250 I HA 0.205 4.376 4.170 0.001 0.000 0.291 250 I C -0.285 175.858 176.117 0.043 0.000 1.031 250 I CA -0.302 60.938 61.300 -0.101 0.000 1.293 250 I CB 0.747 38.617 38.000 -0.217 0.000 1.403 250 I HN 0.025 nan 8.210 nan 0.000 0.484 251 Q N 7.651 127.482 119.800 0.052 0.000 2.325 251 Q HA 0.617 4.957 4.340 0.001 0.000 0.270 251 Q C -0.954 175.083 176.000 0.062 0.000 1.020 251 Q CA -0.509 55.348 55.803 0.091 0.000 0.785 251 Q CB 2.999 31.777 28.738 0.067 0.000 1.259 251 Q HN 0.603 nan 8.270 nan 0.000 0.452 252 L N 1.618 122.868 121.223 0.045 0.000 2.333 252 L HA 0.527 4.867 4.340 0.001 0.000 0.269 252 L C 0.004 176.907 176.870 0.054 0.000 1.010 252 L CA -1.221 53.650 54.840 0.052 0.000 0.818 252 L CB 1.301 43.374 42.059 0.024 0.000 1.306 252 L HN 0.472 nan 8.230 nan 0.000 0.430 253 F N 2.365 122.298 119.950 -0.029 0.000 2.578 253 F HA 0.022 4.551 4.527 0.003 0.000 0.381 253 F C 1.246 176.998 175.800 -0.081 0.000 1.069 253 F CA 0.479 58.456 58.000 -0.040 0.000 1.231 253 F CB -0.226 38.764 39.000 -0.017 0.000 1.086 253 F HN 0.692 nan 8.300 nan 0.000 0.564 254 N N 2.582 120.786 118.700 -0.827 0.000 2.753 254 N HA -0.275 4.465 4.740 0.001 0.000 0.251 254 N C -0.990 174.186 175.510 -0.555 0.000 1.097 254 N CA 0.364 52.936 53.050 -0.796 0.000 0.786 254 N CB -0.932 37.032 38.487 -0.872 0.000 1.137 254 N HN 0.437 nan 8.380 nan 0.000 0.566 255 L N 0.550 121.569 121.223 -0.339 0.000 2.295 255 L HA 0.636 4.977 4.340 0.001 0.000 0.285 255 L C -0.218 176.462 176.870 -0.318 0.000 1.035 255 L CA 0.026 54.682 54.840 -0.306 0.000 0.806 255 L CB 1.890 43.798 42.059 -0.252 0.000 1.214 255 L HN -0.026 nan 8.230 nan 0.000 0.426 256 S N 3.528 119.017 115.700 -0.351 0.000 2.536 256 S HA 0.637 5.108 4.470 0.001 0.000 0.287 256 S C -1.450 172.952 174.600 -0.330 0.000 1.101 256 S CA -0.383 57.668 58.200 -0.250 0.000 0.950 256 S CB 0.667 63.773 63.200 -0.158 0.000 1.056 256 S HN 0.445 nan 8.310 nan 0.000 0.481 257 Y N 2.331 122.594 120.300 -0.061 0.000 2.331 257 Y HA 0.531 5.081 4.550 0.000 0.000 0.338 257 Y C -0.021 175.854 175.900 -0.041 0.000 0.976 257 Y CA -0.733 57.339 58.100 -0.047 0.000 1.137 257 Y CB 1.403 39.838 38.460 -0.043 0.000 1.172 257 Y HN 0.304 nan 8.280 nan 0.000 0.478 258 V N 6.114 126.078 119.914 0.083 0.000 2.417 258 V HA 0.390 4.510 4.120 0.001 0.000 0.291 258 V C -2.306 173.806 176.094 0.029 0.000 1.024 258 V CA -2.606 59.713 62.300 0.033 0.000 0.861 258 V CB 1.621 33.441 31.823 -0.006 0.000 0.985 258 V HN 0.564 nan 8.190 nan 0.000 0.436 259 P HA 0.187 nan 4.420 nan 0.000 0.268 259 P C -0.666 176.601 177.300 -0.056 0.000 1.205 259 P CA -0.030 63.060 63.100 -0.017 0.000 0.771 259 P CB 0.574 32.255 31.700 -0.032 0.000 0.858 260 L N 3.848 125.037 121.223 -0.057 0.000 2.272 260 L HA 0.270 4.611 4.340 0.001 0.000 0.289 260 L C 1.268 178.059 176.870 -0.131 0.000 1.032 260 L CA -0.409 54.371 54.840 -0.099 0.000 0.810 260 L CB 0.848 42.869 42.059 -0.063 0.000 1.205 260 L HN 0.372 nan 8.230 nan 0.000 0.422 261 L N 1.397 122.475 121.223 -0.242 0.000 2.416 261 L HA 0.072 4.412 4.340 0.001 0.000 0.216 261 L C 0.078 176.899 176.870 -0.082 0.000 1.098 261 L CA -0.046 54.662 54.840 -0.219 0.000 0.840 261 L CB -0.078 41.720 42.059 -0.435 0.000 0.981 261 L HN 0.632 nan 8.230 nan 0.000 0.462 262 D N 1.466 121.843 120.400 -0.038 0.000 2.531 262 D HA -0.025 4.615 4.640 0.001 0.000 0.239 262 D C -1.532 174.751 176.300 -0.029 0.000 1.144 262 D CA -0.662 53.333 54.000 -0.008 0.000 0.869 262 D CB 0.495 41.246 40.800 -0.081 0.000 1.160 262 D HN -0.051 nan 8.370 nan 0.000 0.484 263 P HA -0.156 nan 4.420 nan 0.000 0.219 263 P C 0.633 177.932 177.300 -0.002 0.000 1.146 263 P CA 0.995 64.089 63.100 -0.010 0.000 0.808 263 P CB 0.131 31.830 31.700 -0.003 0.000 0.779 264 D N -1.044 119.363 120.400 0.012 0.000 2.339 264 D HA 0.051 4.691 4.640 0.001 0.000 0.217 264 D C 0.648 176.954 176.300 0.009 0.000 1.050 264 D CA -0.055 53.967 54.000 0.037 0.000 0.856 264 D CB -0.768 40.086 40.800 0.090 0.000 0.922 264 D HN 0.014 nan 8.370 nan 0.000 0.518 265 A N 1.541 124.341 122.820 -0.033 0.000 3.051 265 A HA 0.453 4.773 4.320 0.001 0.000 0.257 265 A C 0.627 178.207 177.584 -0.007 0.000 1.785 265 A CA -0.523 51.476 52.037 -0.062 0.000 1.420 265 A CB -1.367 17.578 19.000 -0.091 0.000 1.063 265 A HN 0.518 nan 8.150 nan 0.000 0.630 266 I N -3.268 117.330 120.570 0.047 0.000 3.145 266 I HA 0.839 5.009 4.170 0.001 0.000 0.313 266 I C -0.554 175.633 176.117 0.116 0.000 1.122 266 I CA -0.805 60.528 61.300 0.055 0.000 0.987 266 I CB 2.444 40.448 38.000 0.006 0.000 1.236 266 I HN 0.028 nan 8.210 nan 0.000 0.453 267 T N 3.312 117.901 114.554 0.059 0.000 2.921 267 T HA 0.598 4.948 4.350 0.001 0.000 0.297 267 T C -2.936 171.751 174.700 -0.022 0.000 1.013 267 T CA -1.545 60.570 62.100 0.025 0.000 0.990 267 T CB 2.061 71.010 68.868 0.135 0.000 1.023 267 T HN 0.631 nan 8.240 nan 0.000 0.447 268 P HA 0.520 nan 4.420 nan 0.000 0.281 268 P C -0.931 176.346 177.300 -0.038 0.000 1.249 268 P CA -0.601 62.412 63.100 -0.145 0.000 0.810 268 P CB 1.113 32.695 31.700 -0.196 0.000 1.008 269 I N 2.660 123.159 120.570 -0.120 0.000 2.362 269 I HA 0.328 4.498 4.170 0.001 0.000 0.289 269 I C -0.294 175.748 176.117 -0.126 0.000 0.994 269 I CA -0.770 60.544 61.300 0.023 0.000 1.158 269 I CB 0.861 38.930 38.000 0.117 0.000 1.315 269 I HN 0.276 nan 8.210 nan 0.000 0.451 270 Y N 5.851 126.196 120.300 0.075 0.000 2.446 270 Y HA 0.571 5.122 4.550 0.000 0.000 0.338 270 Y C -0.130 175.775 175.900 0.010 0.000 1.055 270 Y CA -0.692 57.425 58.100 0.028 0.000 1.101 270 Y CB 2.201 40.696 38.460 0.059 0.000 1.221 270 Y HN 0.409 nan 8.280 nan 0.000 0.460 271 I N 2.404 123.036 120.570 0.103 0.000 2.404 271 I HA 0.755 4.925 4.170 0.001 0.000 0.293 271 I C -0.958 175.192 176.117 0.054 0.000 0.992 271 I CA -0.462 60.798 61.300 -0.066 0.000 1.149 271 I CB 0.681 38.587 38.000 -0.157 0.000 1.315 271 I HN 0.710 nan 8.210 nan 0.000 0.446 272 A N 7.420 130.226 122.820 -0.023 0.000 2.350 272 A HA 0.829 5.149 4.320 0.001 0.000 0.324 272 A C -0.964 176.555 177.584 -0.108 0.000 1.118 272 A CA -0.420 51.542 52.037 -0.126 0.000 0.783 272 A CB 1.530 20.441 19.000 -0.149 0.000 1.236 272 A HN 0.766 nan 8.150 nan 0.000 0.457 273 V N -0.374 119.460 119.914 -0.134 0.000 3.181 273 V HA 0.667 4.788 4.120 0.001 0.000 0.308 273 V C -0.212 175.817 176.094 -0.108 0.000 1.214 273 V CA -1.428 60.818 62.300 -0.090 0.000 1.053 273 V CB 1.295 33.088 31.823 -0.050 0.000 1.069 273 V HN 0.977 nan 8.190 nan 0.000 0.441 274 R N 1.322 121.773 120.500 -0.083 0.000 2.756 274 R HA 0.156 4.497 4.340 0.001 0.000 0.264 274 R C 0.132 176.396 176.300 -0.060 0.000 1.026 274 R CA -0.071 55.987 56.100 -0.070 0.000 1.121 274 R CB 0.054 30.322 30.300 -0.055 0.000 0.999 274 R HN 0.810 nan 8.270 nan 0.000 0.449 275 N N 3.824 122.496 118.700 -0.047 0.000 2.895 275 N HA 0.066 4.806 4.740 0.001 0.000 0.277 275 N C -0.872 174.629 175.510 -0.016 0.000 1.185 275 N CA 0.135 53.169 53.050 -0.026 0.000 1.106 275 N CB -0.096 38.381 38.487 -0.017 0.000 1.422 275 N HN 0.468 nan 8.380 nan 0.000 0.521 276 M N -1.599 117.989 119.600 -0.019 0.000 3.084 276 M HA 0.406 4.886 4.480 0.001 0.000 0.273 276 M C -0.818 175.470 176.300 -0.020 0.000 1.242 276 M CA -1.043 54.249 55.300 -0.014 0.000 0.819 276 M CB 1.378 33.965 32.600 -0.022 0.000 1.625 276 M HN -0.029 nan 8.290 nan 0.000 0.493 277 E N 1.542 121.736 120.200 -0.010 0.000 2.366 277 E HA 0.132 4.482 4.350 0.001 0.000 0.266 277 E C -0.968 175.568 176.600 -0.106 0.000 1.015 277 E CA -0.019 56.376 56.400 -0.008 0.000 0.906 277 E CB 0.720 30.447 29.700 0.045 0.000 0.979 277 E HN 0.538 nan 8.360 nan 0.000 0.443 278 E N 2.121 122.152 120.200 -0.282 0.000 2.437 278 E HA -0.026 4.324 4.350 0.001 0.000 0.263 278 E C -0.091 176.251 176.600 -0.430 0.000 1.030 278 E CA 0.125 56.199 56.400 -0.543 0.000 0.934 278 E CB 0.675 29.674 29.700 -1.169 0.000 0.943 278 E HN 0.546 nan 8.360 nan 0.000 0.444 279 S N 1.178 116.703 115.700 -0.292 0.000 2.608 279 S HA -0.013 4.457 4.470 0.001 0.000 0.261 279 S C 1.365 175.889 174.600 -0.127 0.000 1.314 279 S CA -0.072 58.050 58.200 -0.131 0.000 0.992 279 S CB 1.319 64.505 63.200 -0.023 0.000 0.935 279 S HN 0.631 nan 8.310 nan 0.000 0.564 280 T N 0.220 114.724 114.554 -0.083 0.000 2.720 280 T HA -0.175 4.175 4.350 0.001 0.000 0.268 280 T C 1.327 175.917 174.700 -0.184 0.000 1.037 280 T CA 1.847 63.874 62.100 -0.122 0.000 1.144 280 T CB -0.848 67.838 68.868 -0.303 0.000 0.864 280 T HN 0.652 nan 8.240 nan 0.000 0.444 281 Y N 0.770 121.027 120.300 -0.072 0.000 2.242 281 Y HA 0.131 4.681 4.550 0.001 0.000 0.291 281 Y C 2.287 178.137 175.900 -0.083 0.000 1.137 281 Y CA 0.743 58.792 58.100 -0.085 0.000 1.181 281 Y CB -0.391 38.018 38.460 -0.084 0.000 0.989 281 Y HN 0.279 nan 8.280 nan 0.000 0.527 282 I N -1.790 118.716 120.570 -0.105 0.000 2.286 282 I HA -0.299 3.871 4.170 0.001 0.000 0.245 282 I C 1.771 177.476 176.117 -0.686 0.000 1.104 282 I CA 1.119 62.170 61.300 -0.415 0.000 1.397 282 I CB -0.463 37.210 38.000 -0.545 0.000 1.072 282 I HN 0.123 nan 8.210 nan 0.000 0.417 283 Y N 0.465 120.471 120.300 -0.491 0.000 2.165 283 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 283 Y C 3.050 178.812 175.900 -0.230 0.000 1.155 283 Y CA 1.603 59.439 58.100 -0.441 0.000 1.164 283 Y CB -0.900 37.414 38.460 -0.244 0.000 0.978 283 Y HN 0.117 nan 8.280 nan 0.000 0.513 284 S N -0.337 115.411 115.700 0.079 0.000 2.382 284 S HA -0.162 4.309 4.470 0.001 0.000 0.228 284 S C 2.115 176.876 174.600 0.268 0.000 1.027 284 S CA 1.057 59.396 58.200 0.232 0.000 0.991 284 S CB -0.571 62.859 63.200 0.382 0.000 0.823 284 S HN 0.346 nan 8.310 nan 0.000 0.469 285 L N 0.999 122.263 121.223 0.068 0.000 2.046 285 L HA -0.010 4.331 4.340 0.001 0.000 0.208 285 L C 1.968 178.850 176.870 0.021 0.000 1.077 285 L CA 1.900 56.629 54.840 -0.185 0.000 0.747 285 L CB -1.204 40.609 42.059 -0.411 0.000 0.896 285 L HN 0.339 nan 8.230 nan 0.000 0.432 286 Y N 0.399 120.581 120.300 -0.197 0.000 2.128 286 Y HA -0.216 4.335 4.550 0.000 0.000 0.284 286 Y C 2.690 178.457 175.900 -0.221 0.000 1.154 286 Y CA 1.297 59.133 58.100 -0.441 0.000 1.149 286 Y CB -0.970 36.921 38.460 -0.949 0.000 0.976 286 Y HN 0.294 nan 8.280 nan 0.000 0.505 287 E N -0.584 119.648 120.200 0.052 0.000 2.110 287 E HA -0.126 4.224 4.350 0.001 0.000 0.193 287 E C 2.164 178.806 176.600 0.070 0.000 0.988 287 E CA 1.577 58.009 56.400 0.053 0.000 0.804 287 E CB -0.622 29.114 29.700 0.060 0.000 0.745 287 E HN 0.450 nan 8.360 nan 0.000 0.458 288 T N 1.694 116.319 114.554 0.118 0.000 2.746 288 T HA -0.079 4.271 4.350 0.001 0.000 0.267 288 T C 2.168 176.906 174.700 0.063 0.000 1.039 288 T CA 0.919 63.092 62.100 0.123 0.000 1.142 288 T CB -0.224 68.777 68.868 0.222 0.000 0.866 288 T HN 0.103 nan 8.240 nan 0.000 0.444 289 I N 0.818 121.426 120.570 0.065 0.000 2.163 289 I HA -0.215 3.955 4.170 0.001 0.000 0.243 289 I C 2.839 178.851 176.117 -0.175 0.000 1.085 289 I CA 1.390 62.657 61.300 -0.055 0.000 1.347 289 I CB -0.397 37.628 38.000 0.040 0.000 1.044 289 I HN 0.123 nan 8.210 nan 0.000 0.408 290 R N 0.604 121.095 120.500 -0.014 0.000 2.103 290 R HA -0.287 4.053 4.340 0.001 0.000 0.242 290 R C 2.364 178.657 176.300 -0.012 0.000 1.142 290 R CA 2.043 58.166 56.100 0.038 0.000 0.960 290 R CB -0.186 30.171 30.300 0.095 0.000 0.858 290 R HN 0.276 nan 8.270 nan 0.000 0.439 291 Q N 0.514 120.261 119.800 -0.088 0.000 2.046 291 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 291 Q C 1.929 177.614 176.000 -0.525 0.000 0.975 291 Q CA 1.597 57.219 55.803 -0.300 0.000 0.836 291 Q CB -0.126 28.466 28.738 -0.243 0.000 0.896 291 Q HN 0.325 nan 8.270 nan 0.000 0.428 292 I N -0.022 120.430 120.570 -0.195 0.000 2.226 292 I HA -0.253 3.918 4.170 0.001 0.000 0.245 292 I C 1.901 178.125 176.117 0.179 0.000 1.100 292 I CA 1.359 62.668 61.300 0.016 0.000 1.374 292 I CB -1.369 36.750 38.000 0.199 0.000 1.057 292 I HN 0.244 nan 8.210 nan 0.000 0.413 293 Y N 1.239 121.550 120.300 0.020 0.000 2.224 293 Y HA -0.101 4.450 4.550 0.000 0.000 0.289 293 Y C 2.698 178.578 175.900 -0.033 0.000 1.146 293 Y CA 0.679 58.847 58.100 0.113 0.000 1.182 293 Y CB -1.291 37.343 38.460 0.291 0.000 0.983 293 Y HN 0.137 nan 8.280 nan 0.000 0.524 294 A N -0.604 122.266 122.820 0.083 0.000 1.933 294 A HA -0.206 4.115 4.320 0.001 0.000 0.218 294 A C 1.919 179.524 177.584 0.036 0.000 1.175 294 A CA 1.523 53.567 52.037 0.011 0.000 0.628 294 A CB -1.160 17.808 19.000 -0.054 0.000 0.814 294 A HN 0.423 nan 8.150 nan 0.000 0.444 295 Y N 0.357 120.662 120.300 0.007 0.000 2.224 295 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 295 Y C 2.280 178.097 175.900 -0.138 0.000 1.146 295 Y CA 0.959 59.035 58.100 -0.040 0.000 1.182 295 Y CB -0.525 37.929 38.460 -0.011 0.000 0.983 295 Y HN 0.331 nan 8.280 nan 0.000 0.524 296 E N -0.586 119.541 120.200 -0.121 0.000 2.478 296 E HA 0.026 4.376 4.350 0.001 0.000 0.198 296 E C 1.656 177.917 176.600 -0.566 0.000 1.046 296 E CA 0.797 56.906 56.400 -0.486 0.000 0.870 296 E CB -0.374 28.711 29.700 -1.025 0.000 0.818 296 E HN 0.565 nan 8.360 nan 0.000 0.527 297 G N 1.435 110.064 108.800 -0.284 0.000 2.147 297 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 297 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 297 G C 0.004 174.880 174.900 -0.040 0.000 1.005 297 G CA 0.025 45.048 45.100 -0.127 0.000 0.713 297 G HN 0.106 nan 8.290 nan 0.000 0.515 298 F N 0.427 120.382 119.950 0.007 0.000 2.410 298 F HA 0.649 5.176 4.527 0.000 0.000 0.334 298 F C 1.021 176.835 175.800 0.023 0.000 1.134 298 F CA -0.330 57.657 58.000 -0.021 0.000 1.227 298 F CB 1.436 40.377 39.000 -0.099 0.000 1.194 298 F HN 0.036 nan 8.300 nan 0.000 0.571 299 T N 1.238 115.924 114.554 0.220 0.000 2.840 299 T HA 0.446 4.797 4.350 0.001 0.000 0.287 299 T C -0.044 174.707 174.700 0.086 0.000 0.991 299 T CA -0.129 62.048 62.100 0.128 0.000 0.964 299 T CB 0.921 69.840 68.868 0.086 0.000 0.954 299 T HN 0.856 nan 8.240 nan 0.000 0.438 300 E N 3.009 123.262 120.200 0.088 0.000 2.447 300 E HA 0.189 4.539 4.350 0.001 0.000 0.244 300 E C -2.564 174.074 176.600 0.064 0.000 1.098 300 E CA -0.185 56.245 56.400 0.051 0.000 1.724 300 E CB 1.002 30.712 29.700 0.017 0.000 3.247 300 E HN 0.548 nan 8.360 nan 0.000 1.055 301 P HA 0.396 nan 4.420 nan 0.000 0.305 301 P C -2.884 174.526 177.300 0.183 0.000 1.475 301 P CA -1.549 61.636 63.100 0.141 0.000 1.082 301 P CB 2.111 33.898 31.700 0.145 0.000 1.029 302 P HA 0.294 nan 4.420 nan 0.000 0.184 302 P C -0.020 177.103 177.300 -0.295 0.000 1.859 302 P CA -0.320 62.798 63.100 0.030 0.000 1.252 302 P CB 0.654 32.429 31.700 0.126 0.000 1.722 303 N N 0.686 119.260 118.700 -0.210 0.000 2.368 303 N HA -0.002 4.738 4.740 0.001 0.000 0.178 303 N C -0.672 174.941 175.510 0.171 0.000 1.021 303 N CA 0.373 53.432 53.050 0.016 0.000 0.875 303 N CB 0.350 38.821 38.487 -0.026 0.000 1.020 303 N HN 0.212 nan 8.380 nan 0.000 0.433 304 W N 1.481 122.773 121.300 -0.012 0.000 3.326 304 W HA 0.382 5.043 4.660 0.000 0.000 0.333 304 W C -1.086 175.427 176.519 -0.010 0.000 1.108 304 W CA -0.633 56.688 57.345 -0.040 0.000 1.245 304 W CB -0.054 29.356 29.460 -0.084 0.000 1.331 304 W HN -0.048 nan 8.180 nan 0.000 0.464 305 L N 0.000 121.478 121.223 0.424 0.000 2.949 305 L HA 0.000 4.340 4.340 0.001 0.000 0.249 305 L CA 0.000 54.983 54.840 0.238 0.000 0.813 305 L CB 0.000 42.171 42.059 0.187 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502