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 1w73_1_B DATA FIRST_RESID 35 DATA SEQUENCE NTEALQSKFF SPLQKAXLPP NSFQGKVAFI TGGGTGLGKG XTTLLSSLGA DATA SEQUENCE QCVIASRKXD VLKATAEQIS SQTGNKVHAI QCDVRDPDXV QNTVSELIKV DATA SEQUENCE AGHPNIVINN AAGNFISPTE RLSPNAWKTI TDIVLNGTAF VTLEIGKQLI DATA SEQUENCE KAQKGAAFLS ITTIYAETGS GFVVPSASAK AGVEAXSKSL AAEWGKYGXR DATA SEQUENCE FNVIQPGPIK XXXXXXXXXX XXXXEKEXIG RIPCGRLGTV EELANLAAFL DATA SEQUENCE CSDYASWING AVIKFDGGEE VLISGEFNDL RKVTKEQWDT IEELI 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.536 175.510 0.043 0.000 1.280 35 N CA 0.000 53.070 53.050 0.034 0.000 0.885 35 N CB 0.000 38.505 38.487 0.030 0.000 1.341 36 T N 0.214 114.797 114.554 0.048 0.000 2.624 36 T HA -0.195 4.170 4.350 0.025 0.000 0.268 36 T C 0.969 175.708 174.700 0.066 0.000 1.041 36 T CA 2.469 64.605 62.100 0.060 0.000 1.159 36 T CB -0.453 68.453 68.868 0.063 0.000 0.863 36 T HN 0.641 nan 8.240 nan 0.000 0.434 37 E N 0.925 121.158 120.200 0.054 0.000 2.110 37 E HA 0.010 4.375 4.350 0.025 0.000 0.193 37 E C 2.330 178.957 176.600 0.044 0.000 0.988 37 E CA 1.152 57.583 56.400 0.052 0.000 0.804 37 E CB -0.433 29.289 29.700 0.038 0.000 0.745 37 E HN 0.536 nan 8.360 nan 0.000 0.458 38 A N 0.245 123.084 122.820 0.032 0.000 1.898 38 A HA -0.055 4.280 4.320 0.025 0.000 0.214 38 A C 2.152 179.744 177.584 0.014 0.000 1.183 38 A CA 0.758 52.802 52.037 0.012 0.000 0.622 38 A CB -0.528 18.477 19.000 0.009 0.000 0.824 38 A HN 0.170 nan 8.150 nan 0.000 0.444 39 L N -0.679 120.580 121.223 0.059 0.000 2.012 39 L HA -0.285 4.070 4.340 0.025 0.000 0.210 39 L C 2.921 179.824 176.870 0.055 0.000 1.073 39 L CA 1.790 56.708 54.840 0.129 0.000 0.748 39 L CB -0.622 41.500 42.059 0.105 0.000 0.891 39 L HN 0.474 nan 8.230 nan 0.000 0.431 40 Q N -1.025 118.805 119.800 0.050 0.000 2.084 40 Q HA -0.222 4.133 4.340 0.025 0.000 0.202 40 Q C 2.471 178.521 176.000 0.084 0.000 0.978 40 Q CA 1.853 57.728 55.803 0.120 0.000 0.844 40 Q CB -0.207 28.683 28.738 0.254 0.000 0.898 40 Q HN 0.394 nan 8.270 nan 0.000 0.426 41 S N 0.517 116.239 115.700 0.036 0.000 2.368 41 S HA -0.191 4.294 4.470 0.025 0.000 0.225 41 S C 1.894 176.437 174.600 -0.095 0.000 1.030 41 S CA 1.490 59.689 58.200 -0.001 0.000 0.999 41 S CB -0.026 63.166 63.200 -0.013 0.000 0.844 41 S HN 0.276 nan 8.310 nan 0.000 0.459 42 K N -0.977 119.300 120.400 -0.206 0.000 2.116 42 K HA 0.061 4.396 4.320 0.025 0.000 0.203 42 K C 1.150 177.365 176.600 -0.642 0.000 1.052 42 K CA 1.211 57.217 56.287 -0.468 0.000 0.952 42 K CB -0.169 31.914 32.500 -0.694 0.000 0.729 42 K HN 0.476 nan 8.250 nan 0.000 0.446 43 F N -0.904 118.867 119.950 -0.298 0.000 2.721 43 F HA 0.213 4.754 4.527 0.023 0.000 0.301 43 F C 0.403 175.957 175.800 -0.410 0.000 1.096 43 F CA -0.106 57.646 58.000 -0.414 0.000 1.308 43 F CB 0.602 39.273 39.000 -0.549 0.000 1.086 43 F HN -0.107 nan 8.300 nan 0.000 0.587 44 F N -1.050 118.961 119.950 0.102 0.000 2.850 44 F HA 0.241 4.786 4.527 0.032 0.000 0.329 44 F C 0.938 176.750 175.800 0.021 0.000 1.182 44 F CA -0.632 57.404 58.000 0.060 0.000 1.270 44 F CB 0.206 39.235 39.000 0.048 0.000 0.979 44 F HN -0.311 nan 8.300 nan 0.000 0.506 45 S N 2.959 118.729 115.700 0.116 0.000 2.549 45 S HA 0.190 4.675 4.470 0.025 0.000 0.283 45 S C -2.009 172.636 174.600 0.075 0.000 1.320 45 S CA -1.193 57.044 58.200 0.061 0.000 1.058 45 S CB 0.341 63.536 63.200 -0.008 0.000 0.882 45 S HN 0.018 nan 8.310 nan 0.000 0.498 46 P HA 0.208 nan 4.420 nan 0.000 0.271 46 P C -1.023 176.308 177.300 0.052 0.000 1.216 46 P CA -0.211 62.930 63.100 0.069 0.000 0.771 46 P CB 0.333 32.071 31.700 0.064 0.000 0.864 47 L N 3.694 124.951 121.223 0.056 0.000 2.297 47 L HA 0.226 4.581 4.340 0.025 0.000 0.277 47 L C 0.882 177.776 176.870 0.040 0.000 1.040 47 L CA -0.111 54.753 54.840 0.039 0.000 0.867 47 L CB 0.633 42.712 42.059 0.034 0.000 1.244 47 L HN 0.343 nan 8.230 nan 0.000 0.433 48 Q N 3.627 123.447 119.800 0.033 0.000 2.242 48 Q HA 0.095 4.450 4.340 0.025 0.000 0.246 48 Q C -0.098 175.914 176.000 0.021 0.000 0.883 48 Q CA -0.048 55.774 55.803 0.031 0.000 0.984 48 Q CB 0.394 29.150 28.738 0.030 0.000 1.096 48 Q HN 0.375 nan 8.270 nan 0.000 0.452 49 K N -0.610 119.801 120.400 0.019 0.000 2.295 49 K HA 0.674 5.009 4.320 0.025 0.000 0.239 49 K C -0.387 176.224 176.600 0.018 0.000 0.991 49 K CA -0.503 55.793 56.287 0.016 0.000 0.845 49 K CB 1.431 33.939 32.500 0.014 0.000 1.197 49 K HN -0.028 nan 8.250 nan 0.000 0.441 53 P HA 0.293 nan 4.420 nan 0.000 0.268 53 P C -2.499 174.856 177.300 0.090 0.000 1.204 53 P CA -0.858 62.286 63.100 0.073 0.000 0.768 53 P CB -0.176 31.575 31.700 0.084 0.000 0.842 54 P HA -0.084 nan 4.420 nan 0.000 0.263 54 P C -0.021 177.325 177.300 0.077 0.000 1.175 54 P CA 0.670 63.813 63.100 0.073 0.000 0.761 54 P CB -0.143 31.587 31.700 0.050 0.000 0.794 55 N N -0.283 118.473 118.700 0.092 0.000 2.713 55 N HA -0.224 4.531 4.740 0.025 0.000 0.251 55 N C 0.726 176.286 175.510 0.084 0.000 1.117 55 N CA 1.035 54.139 53.050 0.091 0.000 0.770 55 N CB -1.465 37.057 38.487 0.059 0.000 1.137 55 N HN 0.471 nan 8.380 nan 0.000 0.566 56 S N -1.444 114.310 115.700 0.091 0.000 2.474 56 S HA -0.044 4.441 4.470 0.025 0.000 0.235 56 S C 0.995 175.493 174.600 -0.171 0.000 0.997 56 S CA 0.588 58.776 58.200 -0.021 0.000 0.949 56 S CB -0.158 63.037 63.200 -0.009 0.000 0.766 56 S HN 0.399 nan 8.310 nan 0.000 0.517 57 F N 2.552 122.525 119.950 0.039 0.000 2.641 57 F HA 0.278 4.819 4.527 0.025 0.000 0.302 57 F C 1.000 176.806 175.800 0.011 0.000 1.098 57 F CA -1.009 57.004 58.000 0.021 0.000 1.318 57 F CB -0.209 38.804 39.000 0.020 0.000 1.035 57 F HN 0.292 nan 8.300 nan 0.000 0.551 58 Q N 0.285 120.161 119.800 0.127 0.000 2.283 58 Q HA 0.286 4.641 4.340 0.025 0.000 0.301 58 Q C 1.117 177.148 176.000 0.053 0.000 1.063 58 Q CA 0.796 56.645 55.803 0.078 0.000 0.952 58 Q CB 0.551 29.317 28.738 0.047 0.000 1.166 58 Q HN 0.433 nan 8.270 nan 0.000 0.381 59 G N 1.951 110.782 108.800 0.051 0.000 2.159 59 G HA2 -0.219 3.756 3.960 0.025 0.000 0.256 59 G HA3 -0.219 3.756 3.960 0.025 0.000 0.256 59 G C -0.406 174.521 174.900 0.045 0.000 0.977 59 G CA 0.166 45.287 45.100 0.035 0.000 0.652 59 G HN 0.546 nan 8.290 nan 0.000 0.531 60 K N 0.209 120.658 120.400 0.081 0.000 2.164 60 K HA 0.698 5.033 4.320 0.025 0.000 0.258 60 K C -0.019 176.628 176.600 0.079 0.000 0.951 60 K CA -0.674 55.672 56.287 0.098 0.000 0.844 60 K CB 2.566 35.187 32.500 0.202 0.000 1.099 60 K HN 0.676 nan 8.250 nan 0.000 0.435 61 V N 0.212 120.157 119.914 0.052 0.000 2.459 61 V HA 0.792 4.927 4.120 0.025 0.000 0.295 61 V C -0.860 175.251 176.094 0.028 0.000 1.029 61 V CA -0.517 61.804 62.300 0.036 0.000 0.874 61 V CB 1.290 33.126 31.823 0.022 0.000 0.985 61 V HN 0.812 nan 8.190 nan 0.000 0.438 62 A N 6.124 128.957 122.820 0.022 0.000 2.342 62 A HA 0.840 5.176 4.320 0.025 0.000 0.323 62 A C -1.206 176.422 177.584 0.073 0.000 1.125 62 A CA -0.531 51.509 52.037 0.006 0.000 0.785 62 A CB 1.232 20.192 19.000 -0.066 0.000 1.221 62 A HN 1.254 nan 8.150 nan 0.000 0.463 63 F N 2.988 122.881 119.950 -0.095 0.000 2.427 63 F HA 0.712 5.254 4.527 0.026 0.000 0.348 63 F C -1.089 174.669 175.800 -0.070 0.000 1.125 63 F CA -1.089 56.868 58.000 -0.072 0.000 0.989 63 F CB 1.094 40.050 39.000 -0.073 0.000 1.165 63 F HN 0.359 nan 8.300 nan 0.000 0.442 64 I N 5.149 125.390 120.570 -0.548 0.000 2.410 64 I HA 0.280 4.465 4.170 0.025 0.000 0.286 64 I C -0.086 175.688 176.117 -0.572 0.000 1.009 64 I CA -0.515 60.528 61.300 -0.429 0.000 1.111 64 I CB 1.981 39.835 38.000 -0.244 0.000 1.262 64 I HN 0.637 nan 8.210 nan 0.000 0.443 65 T N 1.749 116.031 114.554 -0.453 0.000 2.897 65 T HA 0.520 4.885 4.350 0.025 0.000 0.294 65 T C 1.123 175.714 174.700 -0.180 0.000 1.004 65 T CA 0.015 61.927 62.100 -0.313 0.000 1.106 65 T CB 1.351 70.127 68.868 -0.152 0.000 0.949 65 T HN 1.185 nan 8.240 nan 0.000 0.520 66 G N 1.632 110.349 108.800 -0.137 0.000 2.179 66 G HA2 -0.198 3.777 3.960 0.025 0.000 0.257 66 G HA3 -0.198 3.777 3.960 0.025 0.000 0.257 66 G C 0.934 175.773 174.900 -0.102 0.000 1.010 66 G CA 0.177 45.219 45.100 -0.096 0.000 0.736 66 G HN 1.470 nan 8.290 nan 0.000 0.513 67 G N -0.144 108.575 108.800 -0.135 0.000 2.776 67 G HA2 0.340 4.315 3.960 0.025 0.000 0.209 67 G HA3 0.340 4.315 3.960 0.025 0.000 0.209 67 G C 1.390 176.236 174.900 -0.090 0.000 1.145 67 G CA 1.132 46.159 45.100 -0.123 0.000 0.791 67 G HN 1.232 nan 8.290 nan 0.000 0.530 68 G N -0.258 108.497 108.800 -0.075 0.000 2.683 68 G HA2 0.300 4.275 3.960 0.025 0.000 0.213 68 G HA3 0.300 4.275 3.960 0.025 0.000 0.213 68 G C 0.794 175.666 174.900 -0.046 0.000 1.142 68 G CA 1.087 46.154 45.100 -0.057 0.000 0.793 68 G HN 0.628 nan 8.290 nan 0.000 0.534 69 T N -3.992 110.535 114.554 -0.046 0.000 2.901 69 T HA 0.627 4.992 4.350 0.025 0.000 0.293 69 T C 0.957 175.636 174.700 -0.035 0.000 1.084 69 T CA 0.386 62.465 62.100 -0.035 0.000 1.008 69 T CB 1.973 70.823 68.868 -0.029 0.000 1.170 69 T HN 1.303 nan 8.240 nan 0.000 0.509 70 G N 1.006 109.791 108.800 -0.025 0.000 2.651 70 G HA2 -0.278 3.697 3.960 0.025 0.000 0.315 70 G HA3 -0.278 3.697 3.960 0.025 0.000 0.315 70 G C 0.645 175.530 174.900 -0.025 0.000 1.258 70 G CA 0.620 45.708 45.100 -0.020 0.000 1.002 70 G HN 0.942 nan 8.290 nan 0.000 0.551 71 L N 2.161 123.369 121.223 -0.025 0.000 2.046 71 L HA 0.146 4.501 4.340 0.025 0.000 0.208 71 L C 3.357 180.195 176.870 -0.052 0.000 1.077 71 L CA 2.900 57.721 54.840 -0.032 0.000 0.747 71 L CB -1.305 40.739 42.059 -0.025 0.000 0.896 71 L HN 0.832 nan 8.230 nan 0.000 0.432 72 G N -0.816 107.948 108.800 -0.059 0.000 2.469 72 G HA2 -0.365 3.610 3.960 0.025 0.000 0.219 72 G HA3 -0.365 3.610 3.960 0.025 0.000 0.219 72 G C 1.766 176.619 174.900 -0.079 0.000 1.150 72 G CA 1.135 46.188 45.100 -0.078 0.000 0.763 72 G HN 0.390 nan 8.290 nan 0.000 0.561 73 K N 0.605 120.967 120.400 -0.063 0.000 2.025 73 K HA 0.076 4.411 4.320 0.025 0.000 0.207 73 K C 1.823 178.389 176.600 -0.056 0.000 1.049 73 K CA 0.719 56.971 56.287 -0.057 0.000 0.933 73 K CB -0.652 31.822 32.500 -0.044 0.000 0.714 73 K HN 0.269 nan 8.250 nan 0.000 0.438 77 T N 3.208 117.717 114.554 -0.074 0.000 2.635 77 T HA -0.079 4.286 4.350 0.025 0.000 0.267 77 T C 1.858 176.520 174.700 -0.064 0.000 1.040 77 T CA 1.784 63.850 62.100 -0.057 0.000 1.156 77 T CB -0.407 68.435 68.868 -0.043 0.000 0.863 77 T HN 0.130 nan 8.240 nan 0.000 0.430 78 L N 0.780 121.956 121.223 -0.079 0.000 2.017 78 L HA 0.049 4.404 4.340 0.025 0.000 0.208 78 L C 2.208 178.996 176.870 -0.137 0.000 1.073 78 L CA 1.560 56.349 54.840 -0.084 0.000 0.745 78 L CB -0.733 41.277 42.059 -0.080 0.000 0.894 78 L HN 0.255 nan 8.230 nan 0.000 0.432 79 L N -1.373 119.714 121.223 -0.226 0.000 2.017 79 L HA -0.207 4.148 4.340 0.025 0.000 0.208 79 L C 2.707 179.466 176.870 -0.186 0.000 1.073 79 L CA 1.490 56.110 54.840 -0.367 0.000 0.745 79 L CB -0.904 40.906 42.059 -0.414 0.000 0.894 79 L HN 0.348 nan 8.230 nan 0.000 0.432 80 S N -0.150 115.483 115.700 -0.110 0.000 2.353 80 S HA -0.246 4.239 4.470 0.025 0.000 0.222 80 S C 2.264 176.853 174.600 -0.017 0.000 1.035 80 S CA 1.923 60.095 58.200 -0.047 0.000 1.025 80 S CB -0.323 62.854 63.200 -0.039 0.000 0.902 80 S HN 0.594 nan 8.310 nan 0.000 0.440 81 S N 0.602 116.290 115.700 -0.021 0.000 2.469 81 S HA 0.050 4.535 4.470 0.025 0.000 0.238 81 S C 1.506 176.128 174.600 0.036 0.000 0.998 81 S CA 0.918 59.121 58.200 0.005 0.000 0.957 81 S CB -0.529 62.671 63.200 0.000 0.000 0.764 81 S HN 0.585 nan 8.310 nan 0.000 0.514 82 L N 0.446 121.698 121.223 0.049 0.000 2.628 82 L HA 0.377 4.732 4.340 0.025 0.000 0.229 82 L C 1.779 178.756 176.870 0.179 0.000 1.137 82 L CA 0.341 55.269 54.840 0.146 0.000 0.909 82 L CB -0.170 42.051 42.059 0.270 0.000 1.137 82 L HN 0.611 nan 8.230 nan 0.000 0.470 83 G N -0.079 108.784 108.800 0.106 0.000 2.179 83 G HA2 -0.230 3.745 3.960 0.025 0.000 0.220 83 G HA3 -0.230 3.745 3.960 0.025 0.000 0.220 83 G C 0.436 175.399 174.900 0.105 0.000 0.990 83 G CA -0.102 45.059 45.100 0.102 0.000 0.646 83 G HN 0.432 nan 8.290 nan 0.000 0.517 84 A N 0.083 122.964 122.820 0.100 0.000 2.445 84 A HA 0.590 4.925 4.320 0.025 0.000 0.242 84 A C 0.571 178.173 177.584 0.030 0.000 1.075 84 A CA 0.500 52.578 52.037 0.067 0.000 0.777 84 A CB 0.180 19.162 19.000 -0.030 0.000 1.013 84 A HN 0.606 nan 8.150 nan 0.000 0.493 85 Q N 0.847 120.668 119.800 0.035 0.000 2.349 85 Q HA 0.390 4.746 4.340 0.025 0.000 0.254 85 Q C -0.977 175.037 176.000 0.023 0.000 0.980 85 Q CA -0.286 55.534 55.803 0.028 0.000 0.924 85 Q CB 0.961 29.717 28.738 0.030 0.000 1.209 85 Q HN 0.640 nan 8.270 nan 0.000 0.445 86 C N 2.405 121.715 119.300 0.017 0.000 2.366 86 C HA 0.703 5.178 4.460 0.025 0.000 0.345 86 C C 0.105 175.125 174.990 0.051 0.000 1.209 86 C CA -0.687 58.337 59.018 0.010 0.000 2.050 86 C CB 0.974 28.695 27.740 -0.032 0.000 2.359 86 C HN 0.594 nan 8.230 nan 0.000 0.527 87 V N 4.254 124.211 119.914 0.071 0.000 2.525 87 V HA 0.483 4.619 4.120 0.025 0.000 0.299 87 V C -0.142 175.954 176.094 0.003 0.000 1.034 87 V CA -0.194 62.186 62.300 0.132 0.000 0.863 87 V CB 1.264 33.248 31.823 0.268 0.000 0.999 87 V HN 0.799 nan 8.190 nan 0.000 0.423 88 I N 1.976 122.525 120.570 -0.035 0.000 2.607 88 I HA 1.045 5.230 4.170 0.025 0.000 0.305 88 I C -0.138 175.905 176.117 -0.124 0.000 0.995 88 I CA -0.735 60.472 61.300 -0.155 0.000 1.148 88 I CB 2.150 40.082 38.000 -0.114 0.000 1.323 88 I HN 0.622 nan 8.210 nan 0.000 0.461 89 A N 3.846 126.542 122.820 -0.208 0.000 2.437 89 A HA 0.823 5.158 4.320 0.025 0.000 0.293 89 A C -0.522 177.015 177.584 -0.078 0.000 1.038 89 A CA 0.027 52.009 52.037 -0.092 0.000 0.708 89 A CB 1.349 20.339 19.000 -0.016 0.000 1.251 89 A HN 1.164 nan 8.150 nan 0.000 0.409 90 S N 1.737 117.423 115.700 -0.024 0.000 2.724 90 S HA 0.542 5.027 4.470 0.025 0.000 0.278 90 S C 0.511 175.115 174.600 0.007 0.000 1.190 90 S CA -0.635 57.557 58.200 -0.014 0.000 0.860 90 S CB 0.692 63.871 63.200 -0.034 0.000 1.206 90 S HN 0.623 nan 8.310 nan 0.000 0.507 91 R N 0.624 121.128 120.500 0.007 0.000 2.073 91 R HA 0.178 4.533 4.340 0.025 0.000 0.229 91 R C 0.426 176.732 176.300 0.010 0.000 1.120 91 R CA 1.067 57.176 56.100 0.015 0.000 0.967 91 R CB -0.286 30.023 30.300 0.016 0.000 0.862 91 R HN 0.523 nan 8.270 nan 0.000 0.436 95 V N 1.854 121.757 119.914 -0.018 0.000 2.427 95 V HA -0.128 4.007 4.120 0.025 0.000 0.248 95 V C 2.533 178.610 176.094 -0.029 0.000 1.051 95 V CA 1.275 63.562 62.300 -0.021 0.000 1.048 95 V CB -0.307 31.504 31.823 -0.019 0.000 0.666 95 V HN 0.119 nan 8.190 nan 0.000 0.456 96 L N 0.173 121.377 121.223 -0.032 0.000 2.017 96 L HA -0.152 4.203 4.340 0.025 0.000 0.208 96 L C 2.437 179.277 176.870 -0.050 0.000 1.073 96 L CA 2.069 56.884 54.840 -0.041 0.000 0.745 96 L CB -0.701 41.336 42.059 -0.037 0.000 0.894 96 L HN 0.215 nan 8.230 nan 0.000 0.432 97 K N -1.003 119.367 120.400 -0.050 0.000 2.057 97 K HA -0.105 4.230 4.320 0.025 0.000 0.207 97 K C 2.027 178.597 176.600 -0.050 0.000 1.049 97 K CA 1.384 57.634 56.287 -0.061 0.000 0.931 97 K CB -0.342 32.125 32.500 -0.055 0.000 0.714 97 K HN 0.397 nan 8.250 nan 0.000 0.440 98 A N -0.199 122.598 122.820 -0.037 0.000 1.858 98 A HA -0.170 4.165 4.320 0.025 0.000 0.216 98 A C 2.264 179.829 177.584 -0.032 0.000 1.190 98 A CA 2.297 54.316 52.037 -0.030 0.000 0.617 98 A CB -1.222 17.763 19.000 -0.024 0.000 0.827 98 A HN 0.387 nan 8.150 nan 0.000 0.443 99 T N 0.313 114.846 114.554 -0.034 0.000 2.684 99 T HA -0.100 4.265 4.350 0.025 0.000 0.267 99 T C 2.193 176.870 174.700 -0.038 0.000 1.036 99 T CA 1.843 63.922 62.100 -0.035 0.000 1.148 99 T CB -0.502 68.343 68.868 -0.039 0.000 0.863 99 T HN 0.618 nan 8.240 nan 0.000 0.436 100 A N 1.315 124.108 122.820 -0.046 0.000 1.902 100 A HA -0.151 4.184 4.320 0.025 0.000 0.217 100 A C 2.187 179.748 177.584 -0.039 0.000 1.181 100 A CA 1.806 53.814 52.037 -0.048 0.000 0.623 100 A CB -0.521 18.438 19.000 -0.068 0.000 0.818 100 A HN 0.593 nan 8.150 nan 0.000 0.443 101 E N -0.953 119.224 120.200 -0.039 0.000 2.072 101 E HA -0.187 4.178 4.350 0.025 0.000 0.190 101 E C 2.300 178.887 176.600 -0.022 0.000 0.982 101 E CA 0.932 57.314 56.400 -0.030 0.000 0.803 101 E CB -0.166 29.516 29.700 -0.029 0.000 0.755 101 E HN 0.664 nan 8.360 nan 0.000 0.453 102 Q N 0.752 120.539 119.800 -0.023 0.000 2.096 102 Q HA -0.198 4.157 4.340 0.025 0.000 0.204 102 Q C 2.153 178.143 176.000 -0.018 0.000 0.982 102 Q CA 1.299 57.091 55.803 -0.019 0.000 0.850 102 Q CB -0.015 28.711 28.738 -0.020 0.000 0.901 102 Q HN 0.357 nan 8.270 nan 0.000 0.422 103 I N 0.113 120.670 120.570 -0.022 0.000 2.286 103 I HA -0.213 3.972 4.170 0.025 0.000 0.245 103 I C 2.374 178.482 176.117 -0.015 0.000 1.104 103 I CA 0.778 62.065 61.300 -0.021 0.000 1.397 103 I CB -0.215 37.767 38.000 -0.028 0.000 1.072 103 I HN 0.076 nan 8.210 nan 0.000 0.417 104 S N 0.872 116.563 115.700 -0.014 0.000 2.374 104 S HA -0.209 4.276 4.470 0.025 0.000 0.227 104 S C 2.175 176.772 174.600 -0.004 0.000 1.037 104 S CA 1.937 60.133 58.200 -0.007 0.000 1.024 104 S CB -0.446 62.750 63.200 -0.006 0.000 0.861 104 S HN 0.631 nan 8.310 nan 0.000 0.456 105 S N 1.297 116.993 115.700 -0.007 0.000 2.387 105 S HA -0.077 4.408 4.470 0.025 0.000 0.226 105 S C 1.915 176.513 174.600 -0.003 0.000 1.026 105 S CA 0.773 58.971 58.200 -0.004 0.000 0.972 105 S CB -0.490 62.706 63.200 -0.005 0.000 0.814 105 S HN 0.504 nan 8.310 nan 0.000 0.477 106 Q N 1.306 121.103 119.800 -0.005 0.000 2.124 106 Q HA -0.136 4.219 4.340 0.025 0.000 0.202 106 Q C 2.028 178.028 176.000 -0.001 0.000 0.977 106 Q CA 2.062 57.863 55.803 -0.004 0.000 0.850 106 Q CB -0.279 28.455 28.738 -0.007 0.000 0.901 106 Q HN 0.882 nan 8.270 nan 0.000 0.429 107 T N -5.696 108.858 114.554 -0.001 0.000 2.990 107 T HA 0.326 4.691 4.350 0.025 0.000 0.249 107 T C 1.330 176.034 174.700 0.007 0.000 1.039 107 T CA 0.753 62.855 62.100 0.003 0.000 1.036 107 T CB 0.824 69.692 68.868 -0.000 0.000 0.994 107 T HN 0.442 nan 8.240 nan 0.000 0.489 108 G N 1.920 110.723 108.800 0.006 0.000 2.253 108 G HA2 -0.229 3.746 3.960 0.025 0.000 0.251 108 G HA3 -0.229 3.746 3.960 0.025 0.000 0.251 108 G C -0.059 174.848 174.900 0.012 0.000 0.998 108 G CA -0.072 45.034 45.100 0.009 0.000 0.621 108 G HN 0.620 nan 8.290 nan 0.000 0.524 109 N N 0.787 119.494 118.700 0.012 0.000 2.438 109 N HA 0.462 5.217 4.740 0.025 0.000 0.282 109 N C 0.023 175.542 175.510 0.015 0.000 1.037 109 N CA -0.455 52.604 53.050 0.016 0.000 0.942 109 N CB 1.651 40.149 38.487 0.018 0.000 1.136 109 N HN 0.203 nan 8.380 nan 0.000 0.481 110 K N 1.133 121.547 120.400 0.023 0.000 2.451 110 K HA 0.140 4.475 4.320 0.025 0.000 0.280 110 K C -1.053 175.569 176.600 0.036 0.000 1.020 110 K CA 0.034 56.339 56.287 0.031 0.000 1.008 110 K CB 0.240 32.768 32.500 0.047 0.000 0.917 110 K HN 0.241 nan 8.250 nan 0.000 0.478 111 V N 5.917 125.848 119.914 0.029 0.000 2.378 111 V HA 0.175 4.310 4.120 0.025 0.000 0.288 111 V C -0.163 175.959 176.094 0.046 0.000 1.016 111 V CA -0.883 61.434 62.300 0.029 0.000 0.840 111 V CB 1.046 32.865 31.823 -0.007 0.000 0.994 111 V HN 0.744 nan 8.190 nan 0.000 0.431 112 H N 3.556 122.628 119.070 0.003 0.000 2.548 112 H HA 0.655 5.226 4.556 0.025 0.000 0.331 112 H C -0.103 175.232 175.328 0.011 0.000 1.093 112 H CA -0.060 55.995 56.048 0.011 0.000 1.367 112 H CB 1.879 31.653 29.762 0.021 0.000 1.455 112 H HN 0.768 nan 8.280 nan 0.000 0.519 113 A N 5.993 128.668 122.820 -0.242 0.000 2.305 113 A HA 0.575 4.910 4.320 0.025 0.000 0.322 113 A C -0.475 177.112 177.584 0.005 0.000 1.187 113 A CA -0.613 51.367 52.037 -0.094 0.000 0.825 113 A CB 0.467 19.391 19.000 -0.127 0.000 1.164 113 A HN 0.698 nan 8.150 nan 0.000 0.498 114 I N 1.421 122.047 120.570 0.092 0.000 2.534 114 I HA 0.235 4.420 4.170 0.025 0.000 0.288 114 I C -0.137 176.031 176.117 0.086 0.000 1.077 114 I CA -0.381 60.999 61.300 0.133 0.000 1.051 114 I CB 2.127 40.255 38.000 0.213 0.000 1.234 114 I HN 0.803 nan 8.210 nan 0.000 0.425 115 Q N 4.845 124.683 119.800 0.064 0.000 2.297 115 Q HA 0.372 4.727 4.340 0.025 0.000 0.267 115 Q C -1.236 174.804 176.000 0.067 0.000 1.006 115 Q CA 0.113 55.945 55.803 0.048 0.000 0.896 115 Q CB 1.290 30.048 28.738 0.033 0.000 1.186 115 Q HN 0.755 nan 8.270 nan 0.000 0.392 116 C N 4.435 123.774 119.300 0.065 0.000 2.871 116 C HA 0.239 4.714 4.460 0.025 0.000 0.378 116 C C -1.478 173.556 174.990 0.073 0.000 1.052 116 C CA -0.860 58.209 59.018 0.084 0.000 1.250 116 C CB 1.514 29.335 27.740 0.135 0.000 1.689 116 C HN 0.916 nan 8.230 nan 0.000 0.506 117 D N 3.204 123.648 120.400 0.073 0.000 2.347 117 D HA 0.211 4.866 4.640 0.025 0.000 0.235 117 D C 1.335 177.702 176.300 0.111 0.000 1.149 117 D CA 0.030 54.075 54.000 0.076 0.000 0.850 117 D CB 1.733 42.573 40.800 0.066 0.000 1.061 117 D HN 0.637 nan 8.370 nan 0.000 0.487 118 V N 3.457 123.443 119.914 0.121 0.000 2.913 118 V HA -0.130 4.005 4.120 0.025 0.000 0.260 118 V C 1.967 178.217 176.094 0.259 0.000 1.098 118 V CA 1.169 63.575 62.300 0.176 0.000 1.121 118 V CB -0.771 31.139 31.823 0.144 0.000 0.714 118 V HN 0.580 nan 8.190 nan 0.000 0.487 119 R N 0.948 121.575 120.500 0.211 0.000 2.323 119 R HA 0.055 4.410 4.340 0.025 0.000 0.198 119 R C 0.267 176.765 176.300 0.330 0.000 0.988 119 R CA 0.831 57.109 56.100 0.297 0.000 1.041 119 R CB -0.341 30.061 30.300 0.171 0.000 0.926 119 R HN 0.536 nan 8.270 nan 0.000 0.476 120 D N 1.551 122.067 120.400 0.193 0.000 2.441 120 D HA 0.220 4.876 4.640 0.025 0.000 0.231 120 D C -1.936 174.344 176.300 -0.034 0.000 1.073 120 D CA -2.758 51.280 54.000 0.062 0.000 0.850 120 D CB 2.110 42.941 40.800 0.052 0.000 1.062 120 D HN -0.112 nan 8.370 nan 0.000 0.524 121 P HA -0.018 nan 4.420 nan 0.000 0.221 121 P C 0.003 177.199 177.300 -0.174 0.000 1.150 121 P CA 0.494 63.357 63.100 -0.395 0.000 0.800 121 P CB 0.386 31.638 31.700 -0.748 0.000 0.787 125 Q N 1.097 120.890 119.800 -0.011 0.000 2.096 125 Q HA -0.217 4.138 4.340 0.025 0.000 0.204 125 Q C 1.748 177.729 176.000 -0.032 0.000 0.982 125 Q CA 2.608 58.394 55.803 -0.027 0.000 0.850 125 Q CB -0.075 28.641 28.738 -0.037 0.000 0.901 125 Q HN 0.826 nan 8.270 nan 0.000 0.422 126 N N -1.141 117.548 118.700 -0.019 0.000 2.216 126 N HA -0.094 4.661 4.740 0.025 0.000 0.183 126 N C 1.625 177.125 175.510 -0.016 0.000 1.017 126 N CA 1.370 54.410 53.050 -0.017 0.000 0.861 126 N CB 0.050 38.536 38.487 -0.003 0.000 0.986 126 N HN 0.149 nan 8.380 nan 0.000 0.428 127 T N 0.584 115.141 114.554 0.004 0.000 2.708 127 T HA -0.079 4.286 4.350 0.025 0.000 0.266 127 T C 2.128 176.777 174.700 -0.085 0.000 1.037 127 T CA 0.804 62.916 62.100 0.020 0.000 1.146 127 T CB -0.206 68.729 68.868 0.111 0.000 0.865 127 T HN -0.011 nan 8.240 nan 0.000 0.435 128 V N 1.216 121.041 119.914 -0.147 0.000 2.407 128 V HA -0.152 3.983 4.120 0.025 0.000 0.248 128 V C 2.689 178.663 176.094 -0.199 0.000 1.055 128 V CA 1.899 64.046 62.300 -0.256 0.000 1.049 128 V CB -0.774 30.930 31.823 -0.199 0.000 0.662 128 V HN 0.499 nan 8.190 nan 0.000 0.455 129 S N -0.569 115.053 115.700 -0.129 0.000 2.368 129 S HA -0.282 4.203 4.470 0.025 0.000 0.225 129 S C 2.096 176.622 174.600 -0.124 0.000 1.030 129 S CA 2.139 60.269 58.200 -0.117 0.000 0.999 129 S CB -0.241 62.914 63.200 -0.076 0.000 0.844 129 S HN 0.737 nan 8.310 nan 0.000 0.459 130 E N -0.006 120.135 120.200 -0.099 0.000 2.106 130 E HA -0.136 4.229 4.350 0.025 0.000 0.192 130 E C 2.137 178.654 176.600 -0.138 0.000 0.984 130 E CA 1.144 57.487 56.400 -0.096 0.000 0.806 130 E CB -0.280 29.395 29.700 -0.042 0.000 0.750 130 E HN 0.516 nan 8.360 nan 0.000 0.458 131 L N 1.108 122.244 121.223 -0.146 0.000 2.013 131 L HA -0.203 4.152 4.340 0.025 0.000 0.212 131 L C 2.069 178.819 176.870 -0.200 0.000 1.073 131 L CA 1.838 56.579 54.840 -0.165 0.000 0.753 131 L CB -0.404 41.483 42.059 -0.288 0.000 0.890 131 L HN 0.213 nan 8.230 nan 0.000 0.432 132 I N -0.889 119.528 120.570 -0.255 0.000 2.493 132 I HA -0.231 3.954 4.170 0.025 0.000 0.254 132 I C 2.492 178.468 176.117 -0.236 0.000 1.160 132 I CA 1.073 62.175 61.300 -0.330 0.000 1.445 132 I CB -0.314 37.399 38.000 -0.479 0.000 1.086 132 I HN 0.292 nan 8.210 nan 0.000 0.433 133 K N 0.310 120.600 120.400 -0.183 0.000 2.007 133 K HA -0.115 4.220 4.320 0.025 0.000 0.206 133 K C 2.063 178.579 176.600 -0.140 0.000 1.047 133 K CA 1.731 57.934 56.287 -0.141 0.000 0.937 133 K CB -0.003 32.427 32.500 -0.116 0.000 0.718 133 K HN 0.302 nan 8.250 nan 0.000 0.438 134 V N -2.814 116.991 119.914 -0.181 0.000 2.788 134 V HA 0.159 4.294 4.120 0.025 0.000 0.251 134 V C 1.466 177.469 176.094 -0.152 0.000 1.068 134 V CA 1.428 63.600 62.300 -0.212 0.000 1.090 134 V CB 0.454 32.011 31.823 -0.444 0.000 0.710 134 V HN 0.214 nan 8.190 nan 0.000 0.467 135 A N -0.591 122.152 122.820 -0.128 0.000 1.977 135 A HA 0.742 5.077 4.320 0.025 0.000 0.197 135 A C 1.342 178.887 177.584 -0.065 0.000 1.554 135 A CA 0.916 52.908 52.037 -0.074 0.000 1.037 135 A CB 0.459 19.432 19.000 -0.045 0.000 1.083 135 A HN 1.850 nan 8.150 nan 0.000 0.471 136 G N -1.313 107.422 108.800 -0.108 0.000 2.371 136 G HA2 0.175 4.150 3.960 0.025 0.000 0.663 136 G HA3 0.175 4.150 3.960 0.025 0.000 0.663 136 G C -1.003 173.808 174.900 -0.149 0.000 1.311 136 G CA -0.503 44.532 45.100 -0.109 0.000 0.985 136 G HN 0.644 nan 8.290 nan 0.000 0.566 137 H N 1.796 120.829 119.070 -0.062 0.000 3.034 137 H HA 0.348 4.918 4.556 0.025 0.000 0.324 137 H C -1.521 173.766 175.328 -0.068 0.000 1.015 137 H CA 0.753 56.757 56.048 -0.073 0.000 1.429 137 H CB 0.598 30.321 29.762 -0.064 0.000 1.429 137 H HN 0.440 nan 8.280 nan 0.000 0.585 138 P HA 0.005 nan 4.420 nan 0.000 0.271 138 P C -0.454 176.825 177.300 -0.034 0.000 1.216 138 P CA -0.175 62.909 63.100 -0.027 0.000 0.776 138 P CB 1.033 32.688 31.700 -0.075 0.000 0.881 139 N N 1.137 119.822 118.700 -0.025 0.000 2.388 139 N HA 0.156 4.911 4.740 0.025 0.000 0.176 139 N C 0.238 175.703 175.510 -0.075 0.000 1.062 139 N CA 0.395 53.427 53.050 -0.029 0.000 0.895 139 N CB 0.083 38.579 38.487 0.016 0.000 1.018 139 N HN 0.380 nan 8.380 nan 0.000 0.456 140 I N 0.799 121.315 120.570 -0.090 0.000 2.533 140 I HA 0.340 4.525 4.170 0.025 0.000 0.290 140 I C -1.244 174.757 176.117 -0.194 0.000 1.056 140 I CA -0.907 60.315 61.300 -0.130 0.000 1.057 140 I CB 2.629 40.602 38.000 -0.045 0.000 1.240 140 I HN -0.300 nan 8.210 nan 0.000 0.423 141 V N 7.274 126.980 119.914 -0.347 0.000 2.443 141 V HA 0.471 4.606 4.120 0.025 0.000 0.293 141 V C -0.279 175.726 176.094 -0.148 0.000 1.021 141 V CA -0.367 61.750 62.300 -0.304 0.000 0.848 141 V CB 1.887 33.222 31.823 -0.813 0.000 0.998 141 V HN 0.473 nan 8.190 nan 0.000 0.424 142 I N 4.622 125.156 120.570 -0.059 0.000 2.354 142 I HA 0.408 4.594 4.170 0.025 0.000 0.286 142 I C -0.055 176.054 176.117 -0.013 0.000 1.007 142 I CA -0.363 60.914 61.300 -0.038 0.000 1.167 142 I CB 1.337 39.289 38.000 -0.081 0.000 1.320 142 I HN 0.500 nan 8.210 nan 0.000 0.458 143 N N 5.420 124.155 118.700 0.057 0.000 2.469 143 N HA 0.110 4.865 4.740 0.025 0.000 0.239 143 N C 0.250 175.767 175.510 0.011 0.000 1.053 143 N CA 0.135 53.223 53.050 0.063 0.000 0.937 143 N CB 1.096 39.665 38.487 0.137 0.000 1.163 143 N HN 0.639 nan 8.380 nan 0.000 0.509 144 N N 1.174 119.857 118.700 -0.029 0.000 2.266 144 N HA 0.082 4.837 4.740 0.025 0.000 0.217 144 N C -0.096 175.385 175.510 -0.049 0.000 1.211 144 N CA -0.250 52.773 53.050 -0.045 0.000 0.881 144 N CB 0.436 38.884 38.487 -0.065 0.000 1.153 144 N HN 0.391 nan 8.380 nan 0.000 0.489 145 A N 0.633 123.424 122.820 -0.049 0.000 2.546 145 A HA 0.549 4.884 4.320 0.025 0.000 0.243 145 A C 0.257 177.815 177.584 -0.044 0.000 1.063 145 A CA 0.614 52.625 52.037 -0.045 0.000 0.757 145 A CB -0.233 18.748 19.000 -0.032 0.000 0.991 145 A HN 0.491 nan 8.150 nan 0.000 0.503 146 A N 1.477 124.263 122.820 -0.056 0.000 2.581 146 A HA 0.929 5.264 4.320 0.025 0.000 0.290 146 A C -0.123 177.402 177.584 -0.098 0.000 1.119 146 A CA -0.099 51.894 52.037 -0.073 0.000 0.670 146 A CB 0.987 19.945 19.000 -0.070 0.000 1.280 146 A HN 2.245 nan 8.150 nan 0.000 0.425 147 G N -0.279 108.435 108.800 -0.143 0.000 2.690 147 G HA2 0.579 4.554 3.960 0.025 0.000 0.293 147 G HA3 0.579 4.554 3.960 0.025 0.000 0.293 147 G C -1.853 172.873 174.900 -0.290 0.000 1.399 147 G CA -0.486 44.481 45.100 -0.222 0.000 0.890 147 G HN 0.864 nan 8.290 nan 0.000 0.485 148 N N -0.968 117.501 118.700 -0.384 0.000 2.405 148 N HA 0.600 5.355 4.740 0.025 0.000 0.274 148 N C -1.905 173.342 175.510 -0.439 0.000 1.170 148 N CA -0.691 52.152 53.050 -0.346 0.000 0.848 148 N CB 1.786 40.207 38.487 -0.110 0.000 1.629 148 N HN 0.315 nan 8.380 nan 0.000 0.481 149 F N 1.771 121.709 119.950 -0.021 0.000 2.507 149 F HA 0.577 5.117 4.527 0.022 0.000 0.325 149 F C 0.282 176.079 175.800 -0.004 0.000 1.116 149 F CA -0.939 57.057 58.000 -0.007 0.000 0.930 149 F CB 1.647 40.645 39.000 -0.003 0.000 1.146 149 F HN 0.196 nan 8.300 nan 0.000 0.447 150 I N 2.877 123.565 120.570 0.195 0.000 2.304 150 I HA 0.441 4.627 4.170 0.025 0.000 0.291 150 I C -0.105 176.103 176.117 0.151 0.000 1.018 150 I CA -0.001 61.378 61.300 0.132 0.000 1.260 150 I CB 1.167 39.205 38.000 0.064 0.000 1.390 150 I HN 0.553 nan 8.210 nan 0.000 0.475 151 S N 7.275 123.094 115.700 0.197 0.000 2.558 151 S HA 0.496 4.981 4.470 0.025 0.000 0.277 151 S C -2.952 171.824 174.600 0.293 0.000 1.143 151 S CA -1.142 57.171 58.200 0.189 0.000 0.865 151 S CB 1.875 65.135 63.200 0.099 0.000 1.102 151 S HN 0.156 nan 8.310 nan 0.000 0.454 152 P HA 0.160 nan 4.420 nan 0.000 0.264 152 P C 0.711 178.055 177.300 0.073 0.000 1.183 152 P CA 0.107 63.337 63.100 0.218 0.000 0.763 152 P CB 0.286 32.110 31.700 0.205 0.000 0.807 153 T N 1.683 116.227 114.554 -0.016 0.000 2.833 153 T HA -0.161 4.204 4.350 0.025 0.000 0.269 153 T C 1.243 175.969 174.700 0.043 0.000 1.054 153 T CA 1.529 63.651 62.100 0.036 0.000 1.135 153 T CB -0.464 68.414 68.868 0.016 0.000 0.869 153 T HN 0.519 nan 8.240 nan 0.000 0.466 154 E N 1.356 121.564 120.200 0.014 0.000 2.171 154 E HA -0.132 4.233 4.350 0.025 0.000 0.197 154 E C 2.029 178.639 176.600 0.016 0.000 0.997 154 E CA 0.862 57.268 56.400 0.011 0.000 0.810 154 E CB -0.191 29.514 29.700 0.009 0.000 0.738 154 E HN 0.439 nan 8.360 nan 0.000 0.467 155 R N 0.398 120.912 120.500 0.024 0.000 2.334 155 R HA 0.184 4.540 4.340 0.025 0.000 0.220 155 R C 0.045 176.339 176.300 -0.010 0.000 0.917 155 R CA 0.075 56.178 56.100 0.006 0.000 1.073 155 R CB -0.064 30.239 30.300 0.006 0.000 1.056 155 R HN 0.197 nan 8.270 nan 0.000 0.506 156 L N 2.186 123.422 121.223 0.022 0.000 2.292 156 L HA 0.180 4.535 4.340 0.025 0.000 0.284 156 L C 0.719 177.614 176.870 0.043 0.000 1.065 156 L CA -0.540 54.321 54.840 0.034 0.000 0.806 156 L CB 1.503 43.651 42.059 0.148 0.000 1.175 156 L HN 0.055 nan 8.230 nan 0.000 0.431 157 S N 2.218 117.931 115.700 0.021 0.000 2.617 157 S HA 0.327 4.812 4.470 0.025 0.000 0.269 157 S C -1.878 172.777 174.600 0.091 0.000 1.292 157 S CA -1.183 57.037 58.200 0.034 0.000 1.010 157 S CB 1.211 64.418 63.200 0.012 0.000 0.944 157 S HN 0.400 nan 8.310 nan 0.000 0.536 158 P HA -0.143 nan 4.420 nan 0.000 0.216 158 P C 1.261 178.655 177.300 0.157 0.000 1.150 158 P CA 1.477 64.627 63.100 0.084 0.000 0.843 158 P CB -0.125 31.588 31.700 0.023 0.000 0.787 159 N N -0.576 118.195 118.700 0.118 0.000 2.166 159 N HA -0.143 4.612 4.740 0.025 0.000 0.186 159 N C 1.615 177.233 175.510 0.180 0.000 1.019 159 N CA 1.439 54.567 53.050 0.130 0.000 0.856 159 N CB -0.717 37.821 38.487 0.086 0.000 0.993 159 N HN -0.025 nan 8.380 nan 0.000 0.426 160 A N 0.275 123.197 122.820 0.171 0.000 1.877 160 A HA -0.158 4.177 4.320 0.025 0.000 0.216 160 A C 2.108 179.913 177.584 0.368 0.000 1.186 160 A CA 1.263 53.440 52.037 0.233 0.000 0.620 160 A CB -1.358 17.628 19.000 -0.023 0.000 0.822 160 A HN 0.682 nan 8.150 nan 0.000 0.443 161 W N 1.268 122.653 121.300 0.142 0.000 2.333 161 W HA -0.236 4.438 4.660 0.024 0.000 0.316 161 W C 2.038 178.618 176.519 0.101 0.000 1.215 161 W CA 2.484 59.902 57.345 0.121 0.000 1.278 161 W CB -0.476 29.023 29.460 0.065 0.000 1.154 161 W HN 0.370 nan 8.180 nan 0.000 0.486 162 K N 0.099 120.759 120.400 0.433 0.000 2.097 162 K HA -0.157 4.178 4.320 0.025 0.000 0.206 162 K C 2.058 178.750 176.600 0.153 0.000 1.049 162 K CA 2.484 58.951 56.287 0.300 0.000 0.933 162 K CB -0.544 32.091 32.500 0.226 0.000 0.717 162 K HN -0.052 nan 8.250 nan 0.000 0.442 163 T N 1.624 116.266 114.554 0.146 0.000 2.684 163 T HA -0.127 4.238 4.350 0.025 0.000 0.267 163 T C 1.644 176.344 174.700 0.000 0.000 1.036 163 T CA 1.504 63.660 62.100 0.094 0.000 1.148 163 T CB -0.154 68.807 68.868 0.155 0.000 0.863 163 T HN 0.101 nan 8.240 nan 0.000 0.436 164 I N 1.672 122.204 120.570 -0.063 0.000 2.179 164 I HA -0.136 4.049 4.170 0.025 0.000 0.242 164 I C 2.684 178.709 176.117 -0.154 0.000 1.088 164 I CA 1.517 62.707 61.300 -0.182 0.000 1.357 164 I CB -1.985 35.842 38.000 -0.288 0.000 1.051 164 I HN 0.257 nan 8.210 nan 0.000 0.409 165 T N 0.976 115.441 114.554 -0.149 0.000 2.665 165 T HA -0.206 4.159 4.350 0.025 0.000 0.268 165 T C 1.546 176.216 174.700 -0.050 0.000 1.035 165 T CA 1.901 63.955 62.100 -0.077 0.000 1.151 165 T CB -0.301 68.594 68.868 0.045 0.000 0.862 165 T HN 0.269 nan 8.240 nan 0.000 0.438 166 D N 0.704 121.096 120.400 -0.013 0.000 2.084 166 D HA -0.004 4.651 4.640 0.025 0.000 0.194 166 D C 2.077 178.357 176.300 -0.033 0.000 0.990 166 D CA 0.799 54.795 54.000 -0.007 0.000 0.826 166 D CB -0.400 40.433 40.800 0.054 0.000 0.971 166 D HN 0.360 nan 8.370 nan 0.000 0.453 167 I N -0.018 120.533 120.570 -0.031 0.000 2.179 167 I HA -0.221 3.964 4.170 0.025 0.000 0.242 167 I C 2.284 178.369 176.117 -0.054 0.000 1.088 167 I CA 0.718 61.999 61.300 -0.032 0.000 1.357 167 I CB -0.170 37.799 38.000 -0.051 0.000 1.051 167 I HN -0.078 nan 8.210 nan 0.000 0.409 168 V N 0.154 120.020 119.914 -0.079 0.000 2.283 168 V HA -0.176 3.959 4.120 0.025 0.000 0.239 168 V C 2.114 178.157 176.094 -0.086 0.000 1.035 168 V CA 1.336 63.588 62.300 -0.080 0.000 1.018 168 V CB -0.463 31.304 31.823 -0.095 0.000 0.658 168 V HN 0.280 nan 8.190 nan 0.000 0.459 169 L N 0.737 121.897 121.223 -0.104 0.000 2.022 169 L HA 0.010 4.365 4.340 0.025 0.000 0.204 169 L C 2.184 178.931 176.870 -0.206 0.000 1.076 169 L CA 1.911 56.678 54.840 -0.122 0.000 0.749 169 L CB -1.177 40.824 42.059 -0.096 0.000 0.903 169 L HN 0.263 nan 8.230 nan 0.000 0.439 170 N N 0.332 118.861 118.700 -0.285 0.000 2.166 170 N HA -0.119 4.636 4.740 0.025 0.000 0.186 170 N C 1.780 176.852 175.510 -0.729 0.000 1.019 170 N CA 1.396 54.062 53.050 -0.640 0.000 0.856 170 N CB -0.948 37.162 38.487 -0.629 0.000 0.993 170 N HN 0.544 nan 8.380 nan 0.000 0.426 171 G N 0.155 108.787 108.800 -0.280 0.000 2.446 171 G HA2 -0.244 3.731 3.960 0.025 0.000 0.217 171 G HA3 -0.244 3.731 3.960 0.025 0.000 0.217 171 G C 1.636 176.538 174.900 0.004 0.000 1.168 171 G CA 1.490 46.560 45.100 -0.049 0.000 0.771 171 G HN 0.268 nan 8.290 nan 0.000 0.551 172 T N 1.507 116.044 114.554 -0.029 0.000 2.746 172 T HA 0.014 4.379 4.350 0.025 0.000 0.267 172 T C 2.813 177.541 174.700 0.046 0.000 1.039 172 T CA 1.598 63.722 62.100 0.040 0.000 1.142 172 T CB -0.375 68.504 68.868 0.019 0.000 0.866 172 T HN 0.381 nan 8.240 nan 0.000 0.444 173 A N 0.829 123.600 122.820 -0.081 0.000 1.877 173 A HA -0.008 4.327 4.320 0.025 0.000 0.216 173 A C 2.059 179.703 177.584 0.101 0.000 1.186 173 A CA 1.351 53.348 52.037 -0.067 0.000 0.620 173 A CB -1.090 17.789 19.000 -0.201 0.000 0.822 173 A HN 0.578 nan 8.150 nan 0.000 0.443 174 F N -0.287 119.714 119.950 0.084 0.000 2.095 174 F HA -0.200 4.343 4.527 0.027 0.000 0.298 174 F C 2.466 178.341 175.800 0.125 0.000 1.104 174 F CA 0.950 59.005 58.000 0.091 0.000 1.232 174 F CB -0.356 38.690 39.000 0.076 0.000 0.987 174 F HN 0.046 nan 8.300 nan 0.000 0.475 175 V N -0.213 119.903 119.914 0.337 0.000 2.343 175 V HA -0.293 3.842 4.120 0.025 0.000 0.247 175 V C 2.200 178.495 176.094 0.335 0.000 1.051 175 V CA 2.402 64.889 62.300 0.311 0.000 1.036 175 V CB -0.919 31.114 31.823 0.349 0.000 0.654 175 V HN 0.397 nan 8.190 nan 0.000 0.451 176 T N -0.037 114.729 114.554 0.354 0.000 2.777 176 T HA -0.084 4.281 4.350 0.025 0.000 0.266 176 T C 1.938 176.879 174.700 0.401 0.000 1.040 176 T CA 1.211 63.565 62.100 0.423 0.000 1.141 176 T CB -0.251 68.787 68.868 0.282 0.000 0.868 176 T HN 0.228 nan 8.240 nan 0.000 0.444 177 L N 0.687 122.101 121.223 0.318 0.000 1.990 177 L HA -0.199 4.156 4.340 0.025 0.000 0.213 177 L C 2.804 179.829 176.870 0.260 0.000 1.072 177 L CA 1.885 56.919 54.840 0.323 0.000 0.755 177 L CB -0.375 41.845 42.059 0.269 0.000 0.889 177 L HN 0.283 nan 8.230 nan 0.000 0.432 178 E N 0.414 120.738 120.200 0.207 0.000 2.028 178 E HA -0.189 4.176 4.350 0.025 0.000 0.191 178 E C 2.041 178.696 176.600 0.091 0.000 0.988 178 E CA 1.360 57.830 56.400 0.116 0.000 0.799 178 E CB -0.227 29.520 29.700 0.080 0.000 0.755 178 E HN 0.437 nan 8.360 nan 0.000 0.447 179 I N 0.183 120.833 120.570 0.134 0.000 2.208 179 I HA -0.218 3.967 4.170 0.025 0.000 0.245 179 I C 2.368 178.575 176.117 0.150 0.000 1.097 179 I CA 1.275 62.650 61.300 0.124 0.000 1.363 179 I CB -0.730 37.373 38.000 0.172 0.000 1.051 179 I HN 0.285 nan 8.210 nan 0.000 0.413 180 G N 0.927 109.860 108.800 0.221 0.000 2.446 180 G HA2 -0.265 3.710 3.960 0.025 0.000 0.217 180 G HA3 -0.265 3.710 3.960 0.025 0.000 0.217 180 G C 1.731 176.446 174.900 -0.308 0.000 1.168 180 G CA 0.740 45.804 45.100 -0.061 0.000 0.771 180 G HN 0.321 nan 8.290 nan 0.000 0.551 181 K N -0.291 120.021 120.400 -0.146 0.000 2.063 181 K HA -0.113 4.222 4.320 0.025 0.000 0.208 181 K C 2.788 179.298 176.600 -0.150 0.000 1.048 181 K CA 1.335 57.524 56.287 -0.163 0.000 0.928 181 K CB -0.104 32.369 32.500 -0.045 0.000 0.713 181 K HN 0.179 nan 8.250 nan 0.000 0.442 182 Q N 0.636 120.395 119.800 -0.067 0.000 2.079 182 Q HA -0.086 4.269 4.340 0.025 0.000 0.200 182 Q C 2.241 178.212 176.000 -0.049 0.000 0.974 182 Q CA 1.282 57.080 55.803 -0.009 0.000 0.840 182 Q CB -0.231 28.542 28.738 0.058 0.000 0.898 182 Q HN 0.366 nan 8.270 nan 0.000 0.430 183 L N -0.116 121.056 121.223 -0.085 0.000 2.093 183 L HA -0.137 4.218 4.340 0.025 0.000 0.208 183 L C 2.361 179.073 176.870 -0.263 0.000 1.085 183 L CA 0.684 55.432 54.840 -0.154 0.000 0.755 183 L CB -0.398 41.619 42.059 -0.069 0.000 0.904 183 L HN 0.153 nan 8.230 nan 0.000 0.435 184 I N -0.215 120.120 120.570 -0.393 0.000 2.226 184 I HA -0.300 3.885 4.170 0.025 0.000 0.245 184 I C 2.730 178.662 176.117 -0.309 0.000 1.100 184 I CA 1.313 62.294 61.300 -0.532 0.000 1.374 184 I CB -0.282 37.189 38.000 -0.881 0.000 1.057 184 I HN 0.214 nan 8.210 nan 0.000 0.413 185 K N 1.174 121.434 120.400 -0.234 0.000 2.057 185 K HA -0.153 4.183 4.320 0.025 0.000 0.207 185 K C 1.982 178.496 176.600 -0.143 0.000 1.049 185 K CA 1.572 57.770 56.287 -0.149 0.000 0.931 185 K CB -0.059 32.383 32.500 -0.097 0.000 0.714 185 K HN 0.319 nan 8.250 nan 0.000 0.440 186 A N 0.502 123.198 122.820 -0.206 0.000 2.208 186 A HA -0.024 4.311 4.320 0.025 0.000 0.209 186 A C 0.230 177.677 177.584 -0.228 0.000 1.161 186 A CA 0.374 52.241 52.037 -0.283 0.000 0.782 186 A CB -0.109 18.479 19.000 -0.686 0.000 0.816 186 A HN 0.521 nan 8.150 nan 0.000 0.477 187 Q N -0.964 118.730 119.800 -0.177 0.000 2.453 187 Q HA -0.191 4.164 4.340 0.025 0.000 0.294 187 Q C -0.784 175.150 176.000 -0.110 0.000 1.295 187 Q CA 1.115 56.851 55.803 -0.111 0.000 0.853 187 Q CB -1.360 27.338 28.738 -0.066 0.000 1.193 187 Q HN 0.735 nan 8.270 nan 0.000 0.461 188 K N -0.650 119.659 120.400 -0.151 0.000 2.340 188 K HA 0.757 5.093 4.320 0.025 0.000 0.244 188 K C 0.313 176.881 176.600 -0.053 0.000 0.973 188 K CA -0.276 55.944 56.287 -0.112 0.000 0.828 188 K CB 1.913 34.309 32.500 -0.174 0.000 1.226 188 K HN 0.128 nan 8.250 nan 0.000 0.437 189 G N -0.131 108.664 108.800 -0.008 0.000 2.667 189 G HA2 0.831 4.806 3.960 0.025 0.000 0.310 189 G HA3 0.831 4.806 3.960 0.025 0.000 0.310 189 G C -1.419 173.502 174.900 0.035 0.000 1.259 189 G CA -0.699 44.426 45.100 0.042 0.000 1.019 189 G HN 0.636 nan 8.290 nan 0.000 0.496 190 A N -1.649 121.211 122.820 0.068 0.000 2.608 190 A HA 0.821 5.156 4.320 0.025 0.000 0.292 190 A C -0.662 176.924 177.584 0.003 0.000 1.066 190 A CA 0.030 52.061 52.037 -0.010 0.000 0.676 190 A CB 0.922 19.849 19.000 -0.122 0.000 1.277 190 A HN 2.132 nan 8.150 nan 0.000 0.413 191 A N 0.544 123.313 122.820 -0.085 0.000 2.290 191 A HA 0.771 5.106 4.320 0.025 0.000 0.310 191 A C -1.042 176.423 177.584 -0.199 0.000 1.202 191 A CA -0.161 51.832 52.037 -0.072 0.000 0.837 191 A CB -0.126 18.847 19.000 -0.044 0.000 1.139 191 A HN 0.794 nan 8.150 nan 0.000 0.509 192 F N 1.253 121.007 119.950 -0.327 0.000 2.492 192 F HA 0.670 5.211 4.527 0.024 0.000 0.327 192 F C -0.159 175.565 175.800 -0.127 0.000 1.079 192 F CA -0.736 57.090 58.000 -0.291 0.000 0.967 192 F CB 2.175 40.771 39.000 -0.673 0.000 1.169 192 F HN 0.447 nan 8.300 nan 0.000 0.472 193 L N 1.887 123.185 121.223 0.126 0.000 2.470 193 L HA 0.608 4.963 4.340 0.025 0.000 0.268 193 L C -1.082 175.856 176.870 0.112 0.000 0.964 193 L CA -0.058 54.839 54.840 0.096 0.000 0.839 193 L CB 1.993 44.065 42.059 0.021 0.000 1.276 193 L HN 0.442 nan 8.230 nan 0.000 0.403 194 S N 5.604 121.371 115.700 0.111 0.000 2.454 194 S HA 0.669 5.154 4.470 0.025 0.000 0.306 194 S C -0.531 174.087 174.600 0.030 0.000 1.100 194 S CA -0.530 57.717 58.200 0.079 0.000 1.087 194 S CB 1.170 64.424 63.200 0.091 0.000 1.019 194 S HN 0.435 nan 8.310 nan 0.000 0.480 195 I N 4.353 124.925 120.570 0.004 0.000 2.312 195 I HA 0.243 4.428 4.170 0.025 0.000 0.291 195 I C 1.354 177.449 176.117 -0.037 0.000 1.031 195 I CA -0.109 61.181 61.300 -0.017 0.000 1.293 195 I CB 0.090 38.074 38.000 -0.027 0.000 1.403 195 I HN 0.762 nan 8.210 nan 0.000 0.484 196 T N 2.287 116.810 114.554 -0.052 0.000 1.878 196 T HA 0.487 4.852 4.350 0.025 0.000 0.182 196 T C 0.447 175.048 174.700 -0.166 0.000 0.686 196 T CA -0.158 61.879 62.100 -0.105 0.000 1.483 196 T CB 1.445 70.251 68.868 -0.103 0.000 3.294 196 T HN 0.551 nan 8.240 nan 0.000 0.405 197 T N -0.888 113.526 114.554 -0.234 0.000 2.770 197 T HA 0.349 4.714 4.350 0.025 0.000 0.323 197 T C 0.620 175.148 174.700 -0.286 0.000 1.683 197 T CA -0.160 61.744 62.100 -0.326 0.000 1.024 197 T CB 0.767 69.203 68.868 -0.721 0.000 1.557 197 T HN 0.698 nan 8.240 nan 0.000 0.494 198 I N 1.050 121.513 120.570 -0.178 0.000 2.493 198 I HA 0.049 4.235 4.170 0.025 0.000 0.254 198 I C 1.778 177.877 176.117 -0.030 0.000 1.160 198 I CA 1.221 62.483 61.300 -0.064 0.000 1.445 198 I CB -0.664 37.341 38.000 0.008 0.000 1.086 198 I HN 0.726 nan 8.210 nan 0.000 0.433 199 Y N 0.981 121.286 120.300 0.008 0.000 2.529 199 Y HA 0.570 5.128 4.550 0.012 0.000 0.290 199 Y C 2.328 178.229 175.900 0.001 0.000 1.177 199 Y CA -0.160 57.944 58.100 0.007 0.000 1.305 199 Y CB -0.967 37.499 38.460 0.011 0.000 1.047 199 Y HN 0.064 nan 8.280 nan 0.000 0.522 200 A N 1.042 123.762 122.820 -0.167 0.000 1.969 200 A HA -0.184 4.151 4.320 0.025 0.000 0.218 200 A C 2.220 179.799 177.584 -0.007 0.000 1.169 200 A CA 1.697 53.684 52.037 -0.083 0.000 0.635 200 A CB -0.566 18.344 19.000 -0.150 0.000 0.810 200 A HN 0.593 nan 8.150 nan 0.000 0.445 201 E N -0.616 119.581 120.200 -0.005 0.000 2.170 201 E HA -0.097 4.268 4.350 0.025 0.000 0.191 201 E C 1.881 178.501 176.600 0.033 0.000 0.981 201 E CA 1.416 57.822 56.400 0.010 0.000 0.830 201 E CB 0.060 29.762 29.700 0.004 0.000 0.775 201 E HN 0.693 nan 8.360 nan 0.000 0.470 202 T N -2.840 111.749 114.554 0.059 0.000 3.037 202 T HA 0.376 4.741 4.350 0.025 0.000 0.252 202 T C 0.984 175.728 174.700 0.075 0.000 1.073 202 T CA 0.214 62.352 62.100 0.063 0.000 1.091 202 T CB 0.451 69.363 68.868 0.072 0.000 0.935 202 T HN 0.322 nan 8.240 nan 0.000 0.488 203 G N 0.323 109.189 108.800 0.110 0.000 2.814 203 G HA2 0.169 4.144 3.960 0.025 0.000 0.677 203 G HA3 0.169 4.144 3.960 0.025 0.000 0.677 203 G C -0.491 174.471 174.900 0.104 0.000 1.429 203 G CA -0.310 44.856 45.100 0.111 0.000 0.868 203 G HN 1.119 nan 8.290 nan 0.000 0.553 204 S N -0.909 114.808 115.700 0.030 0.000 2.560 204 S HA 0.712 5.197 4.470 0.025 0.000 0.283 204 S C 0.503 175.043 174.600 -0.099 0.000 1.141 204 S CA 0.747 58.918 58.200 -0.047 0.000 0.902 204 S CB 0.930 64.030 63.200 -0.166 0.000 1.104 204 S HN 2.316 nan 8.310 nan 0.000 0.454 205 G N 1.512 110.251 108.800 -0.102 0.000 2.636 205 G HA2 0.461 4.436 3.960 0.025 0.000 0.246 205 G HA3 0.461 4.436 3.960 0.025 0.000 0.246 205 G C 0.168 174.946 174.900 -0.204 0.000 1.216 205 G CA 0.288 45.202 45.100 -0.309 0.000 0.854 205 G HN 1.158 nan 8.290 nan 0.000 0.572 206 F N -2.243 117.676 119.950 -0.051 0.000 2.666 206 F HA -0.286 4.243 4.527 0.003 0.000 0.458 206 F C 1.480 177.226 175.800 -0.090 0.000 0.561 206 F CA 1.359 59.325 58.000 -0.056 0.000 1.129 206 F CB -1.521 37.443 39.000 -0.060 0.000 1.751 206 F HN 0.733 nan 8.300 nan 0.000 0.275 207 V N -3.618 116.256 119.914 -0.067 0.000 2.872 207 V HA 0.414 4.549 4.120 0.025 0.000 0.367 207 V C 0.739 176.739 176.094 -0.157 0.000 1.343 207 V CA -0.021 62.183 62.300 -0.161 0.000 1.219 207 V CB -0.096 31.446 31.823 -0.468 0.000 1.308 207 V HN 0.064 nan 8.190 nan 0.000 0.610 208 V N 0.958 120.808 119.914 -0.106 0.000 2.307 208 V HA -0.033 4.102 4.120 0.025 0.000 0.245 208 V C 0.442 176.344 176.094 -0.320 0.000 1.045 208 V CA 2.691 64.940 62.300 -0.084 0.000 1.024 208 V CB -1.331 30.541 31.823 0.082 0.000 0.651 208 V HN 0.553 nan 8.190 nan 0.000 0.449 209 P HA -0.144 nan 4.420 nan 0.000 0.217 209 P C 2.056 179.038 177.300 -0.531 0.000 1.150 209 P CA 2.019 64.374 63.100 -1.243 0.000 0.832 209 P CB -0.073 30.863 31.700 -1.274 0.000 0.787 210 S N -0.320 115.223 115.700 -0.262 0.000 2.368 210 S HA -0.106 4.380 4.470 0.025 0.000 0.224 210 S C 2.076 176.724 174.600 0.080 0.000 1.029 210 S CA 1.320 59.483 58.200 -0.061 0.000 0.988 210 S CB -1.035 62.206 63.200 0.067 0.000 0.838 210 S HN 0.104 nan 8.310 nan 0.000 0.462 211 A N 0.845 123.772 122.820 0.179 0.000 1.902 211 A HA -0.035 4.300 4.320 0.025 0.000 0.217 211 A C 2.425 180.057 177.584 0.081 0.000 1.181 211 A CA 2.178 54.368 52.037 0.255 0.000 0.623 211 A CB -1.129 18.019 19.000 0.248 0.000 0.818 211 A HN 0.597 nan 8.150 nan 0.000 0.443 212 S N -0.060 115.650 115.700 0.016 0.000 2.355 212 S HA 0.019 4.504 4.470 0.025 0.000 0.222 212 S C 2.327 176.928 174.600 0.000 0.000 1.031 212 S CA 1.124 59.348 58.200 0.040 0.000 0.993 212 S CB -0.500 62.775 63.200 0.126 0.000 0.859 212 S HN 0.796 nan 8.310 nan 0.000 0.453 213 A N 2.170 124.954 122.820 -0.061 0.000 1.898 213 A HA -0.089 4.246 4.320 0.025 0.000 0.216 213 A C 2.067 179.616 177.584 -0.059 0.000 1.181 213 A CA 1.173 53.170 52.037 -0.067 0.000 0.620 213 A CB -0.344 18.589 19.000 -0.112 0.000 0.819 213 A HN 0.225 nan 8.150 nan 0.000 0.442 214 K N 0.035 120.399 120.400 -0.061 0.000 2.097 214 K HA -0.065 4.270 4.320 0.025 0.000 0.206 214 K C 2.225 178.788 176.600 -0.062 0.000 1.049 214 K CA 1.329 57.570 56.287 -0.077 0.000 0.933 214 K CB -0.772 31.650 32.500 -0.130 0.000 0.717 214 K HN 0.457 nan 8.250 nan 0.000 0.442 215 A N 1.066 123.864 122.820 -0.038 0.000 1.933 215 A HA -0.065 4.270 4.320 0.025 0.000 0.218 215 A C 2.482 180.046 177.584 -0.034 0.000 1.175 215 A CA 1.981 54.002 52.037 -0.026 0.000 0.628 215 A CB -0.998 18.003 19.000 0.001 0.000 0.814 215 A HN 0.382 nan 8.150 nan 0.000 0.444 216 G N -0.498 108.282 108.800 -0.033 0.000 2.418 216 G HA2 -0.119 3.856 3.960 0.025 0.000 0.217 216 G HA3 -0.119 3.856 3.960 0.025 0.000 0.217 216 G C 1.501 176.362 174.900 -0.065 0.000 1.158 216 G CA 1.208 46.281 45.100 -0.045 0.000 0.771 216 G HN 0.309 nan 8.290 nan 0.000 0.545 217 V N 0.853 120.731 119.914 -0.061 0.000 2.343 217 V HA -0.195 3.940 4.120 0.025 0.000 0.247 217 V C 2.707 178.768 176.094 -0.054 0.000 1.051 217 V CA 2.243 64.508 62.300 -0.057 0.000 1.036 217 V CB -0.476 31.321 31.823 -0.043 0.000 0.654 217 V HN 0.493 nan 8.190 nan 0.000 0.451 218 E N 0.405 120.575 120.200 -0.051 0.000 2.047 218 E HA -0.037 4.328 4.350 0.025 0.000 0.191 218 E C 1.426 177.986 176.600 -0.067 0.000 0.987 218 E CA 0.860 57.233 56.400 -0.045 0.000 0.799 218 E CB -0.227 29.450 29.700 -0.038 0.000 0.752 218 E HN 0.643 nan 8.360 nan 0.000 0.449 222 K N 1.935 122.237 120.400 -0.164 0.000 2.097 222 K HA 0.085 4.420 4.320 0.025 0.000 0.205 222 K C 1.828 178.304 176.600 -0.205 0.000 1.050 222 K CA 1.631 57.834 56.287 -0.139 0.000 0.938 222 K CB -0.170 32.272 32.500 -0.097 0.000 0.718 222 K HN 0.224 nan 8.250 nan 0.000 0.442 223 S N 1.536 117.073 115.700 -0.271 0.000 2.368 223 S HA -0.070 4.415 4.470 0.025 0.000 0.225 223 S C 1.933 176.266 174.600 -0.445 0.000 1.030 223 S CA 1.066 59.079 58.200 -0.311 0.000 0.999 223 S CB -0.161 62.851 63.200 -0.314 0.000 0.844 223 S HN 0.194 nan 8.310 nan 0.000 0.459 224 L N 0.971 121.769 121.223 -0.707 0.000 2.270 224 L HA 0.065 4.420 4.340 0.025 0.000 0.210 224 L C 2.745 179.284 176.870 -0.551 0.000 1.104 224 L CA 0.677 54.905 54.840 -1.020 0.000 0.804 224 L CB -0.692 40.212 42.059 -1.926 0.000 0.937 224 L HN 0.296 nan 8.230 nan 0.000 0.450 225 A N 0.651 123.275 122.820 -0.326 0.000 1.892 225 A HA -0.261 4.074 4.320 0.025 0.000 0.218 225 A C 2.528 180.109 177.584 -0.005 0.000 1.188 225 A CA 2.165 54.228 52.037 0.044 0.000 0.631 225 A CB -0.664 18.354 19.000 0.031 0.000 0.822 225 A HN 0.406 nan 8.150 nan 0.000 0.447 226 A N -0.978 121.784 122.820 -0.097 0.000 1.854 226 A HA -0.116 4.219 4.320 0.025 0.000 0.214 226 A C 2.077 179.631 177.584 -0.051 0.000 1.192 226 A CA 1.635 53.628 52.037 -0.075 0.000 0.611 226 A CB -0.542 18.399 19.000 -0.099 0.000 0.832 226 A HN 0.614 nan 8.150 nan 0.000 0.442 227 E N -1.804 118.329 120.200 -0.112 0.000 2.106 227 E HA -0.174 4.191 4.350 0.025 0.000 0.192 227 E C 0.958 177.689 176.600 0.219 0.000 0.984 227 E CA 0.982 57.354 56.400 -0.046 0.000 0.806 227 E CB -0.055 29.503 29.700 -0.237 0.000 0.750 227 E HN 0.776 nan 8.360 nan 0.000 0.458 228 W N -0.142 121.167 121.300 0.016 0.000 3.132 228 W HA 0.356 5.032 4.660 0.027 0.000 0.364 228 W C 1.627 178.212 176.519 0.111 0.000 1.129 228 W CA -0.040 57.392 57.345 0.145 0.000 1.815 228 W CB -0.223 29.417 29.460 0.301 0.000 1.099 228 W HN 0.097 nan 8.180 nan 0.000 0.605 229 G N 1.763 110.701 108.800 0.229 0.000 2.469 229 G HA2 -0.330 3.645 3.960 0.025 0.000 0.220 229 G HA3 -0.330 3.645 3.960 0.025 0.000 0.220 229 G C 1.650 176.582 174.900 0.054 0.000 1.136 229 G CA 1.419 46.599 45.100 0.134 0.000 0.759 229 G HN 0.398 nan 8.290 nan 0.000 0.562 230 K N -0.565 119.795 120.400 -0.066 0.000 2.281 230 K HA -0.098 4.237 4.320 0.025 0.000 0.203 230 K C 1.529 178.004 176.600 -0.208 0.000 1.046 230 K CA 1.224 57.393 56.287 -0.198 0.000 0.938 230 K CB -0.413 31.873 32.500 -0.355 0.000 0.737 230 K HN 0.507 nan 8.250 nan 0.000 0.458 231 Y N 1.303 121.625 120.300 0.036 0.000 2.457 231 Y HA 0.197 4.762 4.550 0.025 0.000 0.263 231 Y C 1.135 177.036 175.900 0.002 0.000 1.164 231 Y CA -0.236 57.845 58.100 -0.033 0.000 1.274 231 Y CB 0.837 39.200 38.460 -0.162 0.000 1.097 231 Y HN 0.378 nan 8.280 nan 0.000 0.523 235 F N 0.896 120.899 119.950 0.088 0.000 2.562 235 F HA 0.542 5.083 4.527 0.024 0.000 0.319 235 F C -0.405 175.418 175.800 0.039 0.000 1.154 235 F CA -0.535 57.514 58.000 0.082 0.000 0.931 235 F CB 2.351 41.341 39.000 -0.017 0.000 1.198 235 F HN 0.441 nan 8.300 nan 0.000 0.444 236 N N 1.380 120.194 118.700 0.189 0.000 2.509 236 N HA 0.753 5.508 4.740 0.025 0.000 0.280 236 N C -1.698 173.873 175.510 0.102 0.000 1.306 236 N CA -0.628 52.489 53.050 0.112 0.000 0.782 236 N CB 2.888 41.411 38.487 0.059 0.000 1.493 236 N HN 0.218 nan 8.380 nan 0.000 0.498 237 V N 1.316 121.270 119.914 0.067 0.000 2.709 237 V HA 0.513 4.648 4.120 0.025 0.000 0.308 237 V C -0.367 175.751 176.094 0.040 0.000 1.062 237 V CA -0.657 61.672 62.300 0.050 0.000 0.901 237 V CB 2.131 33.974 31.823 0.033 0.000 1.003 237 V HN 0.497 nan 8.190 nan 0.000 0.425 238 I N 3.673 124.261 120.570 0.029 0.000 2.377 238 I HA 0.429 4.614 4.170 0.025 0.000 0.293 238 I C -0.078 176.055 176.117 0.027 0.000 0.987 238 I CA -0.390 60.931 61.300 0.035 0.000 1.185 238 I CB 1.674 39.680 38.000 0.011 0.000 1.341 238 I HN 0.580 nan 8.210 nan 0.000 0.455 239 Q N 7.575 127.401 119.800 0.044 0.000 2.466 239 Q HA 0.340 4.695 4.340 0.025 0.000 0.242 239 Q C -2.443 173.596 176.000 0.064 0.000 1.046 239 Q CA -1.891 53.921 55.803 0.014 0.000 0.841 239 Q CB 1.199 29.934 28.738 -0.005 0.000 1.193 239 Q HN 0.283 nan 8.270 nan 0.000 0.508 240 P HA 0.112 nan 4.420 nan 0.000 0.278 240 P C 0.066 177.397 177.300 0.051 0.000 1.238 240 P CA -0.041 63.145 63.100 0.143 0.000 0.794 240 P CB 1.122 32.918 31.700 0.160 0.000 0.955 241 G N 2.472 111.285 108.800 0.022 0.000 2.509 241 G HA2 0.459 4.434 3.960 0.025 0.000 0.269 241 G HA3 0.459 4.434 3.960 0.025 0.000 0.269 241 G C -2.376 172.534 174.900 0.015 0.000 1.416 241 G CA -1.357 43.741 45.100 -0.003 0.000 1.052 241 G HN 0.370 nan 8.290 nan 0.000 0.542 242 P HA 0.314 nan 4.420 nan 0.000 0.276 242 P C -0.777 176.532 177.300 0.014 0.000 1.243 242 P CA 0.220 63.332 63.100 0.019 0.000 0.768 242 P CB 0.974 32.682 31.700 0.013 0.000 0.856 243 I N 2.806 123.400 120.570 0.041 0.000 2.441 243 I HA 0.280 4.465 4.170 0.025 0.000 0.295 243 I C 1.194 177.336 176.117 0.041 0.000 0.994 243 I CA -1.127 60.208 61.300 0.058 0.000 1.144 243 I CB 1.643 39.707 38.000 0.106 0.000 1.314 243 I HN 0.192 nan 8.210 nan 0.000 0.445 260 K N 1.768 122.168 120.400 -0.001 0.000 2.211 260 K HA -0.016 4.319 4.320 0.025 0.000 0.203 260 K C 0.999 177.599 176.600 0.000 0.000 1.050 260 K CA 0.663 56.951 56.287 0.001 0.000 0.945 260 K CB 0.054 32.555 32.500 0.001 0.000 0.732 260 K HN 0.172 nan 8.250 nan 0.000 0.451 264 G N 1.392 110.197 108.800 0.008 0.000 2.498 264 G HA2 -0.142 3.833 3.960 0.025 0.000 0.219 264 G HA3 -0.142 3.833 3.960 0.025 0.000 0.219 264 G C 1.339 176.246 174.900 0.013 0.000 1.119 264 G CA 0.531 45.640 45.100 0.014 0.000 0.766 264 G HN 0.247 nan 8.290 nan 0.000 0.552 265 R N -0.600 119.903 120.500 0.005 0.000 2.427 265 R HA 0.331 4.686 4.340 0.025 0.000 0.262 265 R C -0.278 176.017 176.300 -0.008 0.000 0.943 265 R CA -0.134 55.968 56.100 0.004 0.000 1.081 265 R CB 0.443 30.745 30.300 0.003 0.000 1.166 265 R HN 0.294 nan 8.270 nan 0.000 0.534 266 I N 1.428 121.989 120.570 -0.015 0.000 2.390 266 I HA 0.226 4.411 4.170 0.025 0.000 0.283 266 I C -1.818 174.273 176.117 -0.042 0.000 1.016 266 I CA -2.474 58.800 61.300 -0.043 0.000 1.151 266 I CB 2.084 40.049 38.000 -0.058 0.000 1.293 266 I HN -0.265 nan 8.210 nan 0.000 0.458 267 P HA -0.146 nan 4.420 nan 0.000 0.217 267 P C 1.242 178.492 177.300 -0.083 0.000 1.148 267 P CA 1.398 64.472 63.100 -0.044 0.000 0.828 267 P CB 0.148 31.807 31.700 -0.068 0.000 0.783 268 C N -2.377 116.773 119.300 -0.250 0.000 2.522 268 C HA 0.324 4.799 4.460 0.025 0.000 0.271 268 C C 1.856 176.858 174.990 0.021 0.000 1.425 268 C CA 0.730 59.515 59.018 -0.388 0.000 1.751 268 C CB -1.818 25.544 27.740 -0.630 0.000 1.775 268 C HN 0.455 nan 8.230 nan 0.000 0.557 269 G N 1.657 110.470 108.800 0.023 0.000 2.160 269 G HA2 -0.253 3.722 3.960 0.025 0.000 0.251 269 G HA3 -0.253 3.722 3.960 0.025 0.000 0.251 269 G C 0.006 174.932 174.900 0.045 0.000 1.008 269 G CA 0.629 45.768 45.100 0.065 0.000 0.724 269 G HN 0.812 nan 8.290 nan 0.000 0.514 270 R N -1.939 118.566 120.500 0.008 0.000 2.728 270 R HA 0.702 5.057 4.340 0.025 0.000 0.274 270 R C -0.483 175.799 176.300 -0.031 0.000 1.032 270 R CA -1.329 54.773 56.100 0.003 0.000 0.866 270 R CB 0.662 30.977 30.300 0.025 0.000 1.263 270 R HN 0.157 nan 8.270 nan 0.000 0.475 271 L N 0.868 122.079 121.223 -0.021 0.000 2.466 271 L HA 0.491 4.846 4.340 0.025 0.000 0.257 271 L C 1.145 177.989 176.870 -0.042 0.000 1.189 271 L CA -0.247 54.574 54.840 -0.033 0.000 0.813 271 L CB 0.702 42.757 42.059 -0.007 0.000 1.118 271 L HN 0.894 nan 8.230 nan 0.000 0.471 272 G N -0.247 108.515 108.800 -0.064 0.000 2.572 272 G HA2 0.456 4.431 3.960 0.025 0.000 0.261 272 G HA3 0.456 4.431 3.960 0.025 0.000 0.261 272 G C -0.252 174.699 174.900 0.085 0.000 1.197 272 G CA -0.202 44.876 45.100 -0.037 0.000 0.870 272 G HN 0.652 nan 8.290 nan 0.000 0.548 273 T N -2.339 112.312 114.554 0.162 0.000 2.940 273 T HA 0.371 4.736 4.350 0.025 0.000 0.288 273 T C 1.252 176.044 174.700 0.155 0.000 1.033 273 T CA -0.575 61.603 62.100 0.130 0.000 1.033 273 T CB 1.670 70.594 68.868 0.093 0.000 1.079 273 T HN 0.170 nan 8.240 nan 0.000 0.496 274 V N 1.533 121.498 119.914 0.084 0.000 2.407 274 V HA -0.118 4.017 4.120 0.025 0.000 0.248 274 V C 2.606 178.707 176.094 0.012 0.000 1.055 274 V CA 2.032 64.358 62.300 0.043 0.000 1.049 274 V CB -0.982 30.852 31.823 0.018 0.000 0.662 274 V HN 0.907 nan 8.190 nan 0.000 0.455 275 E N -0.041 120.173 120.200 0.024 0.000 2.106 275 E HA -0.171 4.194 4.350 0.025 0.000 0.192 275 E C 2.208 178.810 176.600 0.002 0.000 0.984 275 E CA 1.134 57.538 56.400 0.007 0.000 0.806 275 E CB -0.206 29.505 29.700 0.019 0.000 0.750 275 E HN 0.654 nan 8.360 nan 0.000 0.458 276 E N 0.227 120.461 120.200 0.057 0.000 2.051 276 E HA -0.195 4.170 4.350 0.025 0.000 0.192 276 E C 2.115 178.593 176.600 -0.204 0.000 0.991 276 E CA 0.956 57.404 56.400 0.080 0.000 0.799 276 E CB -0.165 29.747 29.700 0.354 0.000 0.748 276 E HN 0.149 nan 8.360 nan 0.000 0.449 277 L N 0.812 121.831 121.223 -0.340 0.000 2.042 277 L HA -0.175 4.180 4.340 0.025 0.000 0.210 277 L C 2.256 178.899 176.870 -0.379 0.000 1.076 277 L CA 1.922 56.317 54.840 -0.741 0.000 0.749 277 L CB -0.313 41.521 42.059 -0.376 0.000 0.893 277 L HN 0.054 nan 8.230 nan 0.000 0.432 278 A N -0.369 122.337 122.820 -0.191 0.000 1.933 278 A HA -0.221 4.114 4.320 0.025 0.000 0.218 278 A C 2.098 179.626 177.584 -0.094 0.000 1.175 278 A CA 1.836 53.798 52.037 -0.126 0.000 0.628 278 A CB -0.810 18.139 19.000 -0.085 0.000 0.814 278 A HN 0.609 nan 8.150 nan 0.000 0.444 279 N N -0.214 118.439 118.700 -0.077 0.000 2.104 279 N HA -0.150 4.605 4.740 0.025 0.000 0.190 279 N C 1.637 177.159 175.510 0.021 0.000 1.024 279 N CA 1.594 54.635 53.050 -0.014 0.000 0.853 279 N CB -0.531 37.950 38.487 -0.009 0.000 1.008 279 N HN 0.444 nan 8.380 nan 0.000 0.424 280 L N 1.078 122.258 121.223 -0.072 0.000 2.017 280 L HA -0.018 4.337 4.340 0.025 0.000 0.208 280 L C 2.095 179.001 176.870 0.058 0.000 1.073 280 L CA 1.721 56.558 54.840 -0.005 0.000 0.745 280 L CB -0.992 40.953 42.059 -0.189 0.000 0.894 280 L HN 0.119 nan 8.230 nan 0.000 0.432 281 A N -0.305 122.486 122.820 -0.049 0.000 1.883 281 A HA -0.139 4.196 4.320 0.025 0.000 0.217 281 A C 2.472 180.070 177.584 0.023 0.000 1.186 281 A CA 2.088 54.107 52.037 -0.031 0.000 0.624 281 A CB -1.297 17.651 19.000 -0.086 0.000 0.822 281 A HN 0.610 nan 8.150 nan 0.000 0.444 282 A N -0.918 121.926 122.820 0.040 0.000 1.883 282 A HA -0.067 4.268 4.320 0.025 0.000 0.217 282 A C 2.055 179.841 177.584 0.336 0.000 1.186 282 A CA 1.764 53.874 52.037 0.123 0.000 0.624 282 A CB -0.850 18.208 19.000 0.096 0.000 0.822 282 A HN 0.804 nan 8.150 nan 0.000 0.444 283 F N 0.814 120.856 119.950 0.154 0.000 2.065 283 F HA -0.212 4.329 4.527 0.024 0.000 0.298 283 F C 1.859 177.754 175.800 0.158 0.000 1.112 283 F CA 2.021 60.113 58.000 0.154 0.000 1.212 283 F CB -0.545 38.501 39.000 0.077 0.000 0.975 283 F HN 0.143 nan 8.300 nan 0.000 0.476 284 L N -0.675 120.455 121.223 -0.154 0.000 2.191 284 L HA -0.240 4.115 4.340 0.025 0.000 0.212 284 L C 2.095 178.889 176.870 -0.126 0.000 1.103 284 L CA 0.925 55.612 54.840 -0.254 0.000 0.769 284 L CB -0.766 41.256 42.059 -0.063 0.000 0.908 284 L HN 0.270 nan 8.230 nan 0.000 0.438 285 C N -0.674 118.629 119.300 0.005 0.000 2.673 285 C HA 0.126 4.601 4.460 0.025 0.000 0.274 285 C C 1.649 176.743 174.990 0.173 0.000 1.276 285 C CA -0.444 58.617 59.018 0.072 0.000 1.701 285 C CB -1.454 26.330 27.740 0.073 0.000 1.836 285 C HN 0.512 nan 8.230 nan 0.000 0.596 286 S N 0.191 115.956 115.700 0.108 0.000 2.713 286 S HA 0.325 4.810 4.470 0.025 0.000 0.283 286 S C 0.320 174.858 174.600 -0.103 0.000 1.161 286 S CA -0.260 57.941 58.200 0.002 0.000 0.999 286 S CB 0.888 64.143 63.200 0.092 0.000 1.039 286 S HN 0.237 nan 8.310 nan 0.000 0.548 287 D N -0.103 120.159 120.400 -0.230 0.000 2.348 287 D HA 0.020 4.675 4.640 0.025 0.000 0.216 287 D C 1.023 177.180 176.300 -0.238 0.000 0.970 287 D CA 0.912 54.764 54.000 -0.245 0.000 0.889 287 D CB -0.363 40.248 40.800 -0.315 0.000 0.912 287 D HN 0.660 nan 8.370 nan 0.000 0.524 288 Y N 0.708 120.978 120.300 -0.051 0.000 2.497 288 Y HA 0.011 4.576 4.550 0.025 0.000 0.292 288 Y C 1.989 177.883 175.900 -0.010 0.000 1.137 288 Y CA 0.748 58.870 58.100 0.036 0.000 1.285 288 Y CB -0.058 38.509 38.460 0.180 0.000 0.991 288 Y HN -0.071 nan 8.280 nan 0.000 0.556 289 A N -0.773 122.005 122.820 -0.070 0.000 2.630 289 A HA 0.221 4.556 4.320 0.025 0.000 0.290 289 A C 1.730 179.289 177.584 -0.040 0.000 1.267 289 A CA 0.334 52.259 52.037 -0.187 0.000 0.950 289 A CB -0.654 17.979 19.000 -0.613 0.000 1.144 289 A HN 0.287 nan 8.150 nan 0.000 0.527 290 S N -1.981 113.735 115.700 0.026 0.000 2.469 290 S HA -0.159 4.326 4.470 0.025 0.000 0.238 290 S C 1.087 175.796 174.600 0.182 0.000 0.998 290 S CA 0.883 59.123 58.200 0.066 0.000 0.957 290 S CB -0.435 62.792 63.200 0.044 0.000 0.764 290 S HN 0.713 nan 8.310 nan 0.000 0.514 291 W N 1.774 123.071 121.300 -0.005 0.000 3.239 291 W HA 0.530 5.206 4.660 0.026 0.000 0.348 291 W C -0.512 176.021 176.519 0.023 0.000 1.183 291 W CA -1.320 56.035 57.345 0.017 0.000 1.819 291 W CB 0.122 29.598 29.460 0.028 0.000 1.091 291 W HN 0.095 nan 8.180 nan 0.000 0.629 292 I N 3.138 123.739 120.570 0.052 0.000 2.304 292 I HA 0.179 4.365 4.170 0.025 0.000 0.291 292 I C -0.222 175.860 176.117 -0.058 0.000 1.018 292 I CA -0.327 60.957 61.300 -0.027 0.000 1.260 292 I CB 0.576 38.575 38.000 -0.001 0.000 1.390 292 I HN -0.167 nan 8.210 nan 0.000 0.475 293 N N 4.312 122.953 118.700 -0.098 0.000 2.455 293 N HA 0.400 5.155 4.740 0.025 0.000 0.285 293 N C 0.057 175.538 175.510 -0.048 0.000 1.080 293 N CA 0.352 53.372 53.050 -0.051 0.000 0.932 293 N CB 1.953 40.388 38.487 -0.086 0.000 1.610 293 N HN 0.726 nan 8.380 nan 0.000 0.493 294 G N 1.147 109.958 108.800 0.018 0.000 2.143 294 G HA2 -0.045 3.930 3.960 0.025 0.000 0.249 294 G HA3 -0.045 3.930 3.960 0.025 0.000 0.249 294 G C 0.186 175.085 174.900 -0.003 0.000 0.981 294 G CA 0.308 45.408 45.100 0.000 0.000 0.665 294 G HN 0.982 nan 8.290 nan 0.000 0.528 295 A N -0.594 122.233 122.820 0.011 0.000 2.316 295 A HA 0.789 5.125 4.320 0.025 0.000 0.284 295 A C 0.135 177.739 177.584 0.033 0.000 1.115 295 A CA 0.014 52.062 52.037 0.020 0.000 0.812 295 A CB 1.546 20.565 19.000 0.032 0.000 1.064 295 A HN 1.177 nan 8.150 nan 0.000 0.489 296 V N 3.083 123.016 119.914 0.031 0.000 2.407 296 V HA 0.357 4.492 4.120 0.025 0.000 0.291 296 V C -0.853 175.269 176.094 0.047 0.000 1.018 296 V CA -0.051 62.269 62.300 0.033 0.000 0.842 296 V CB 0.953 32.786 31.823 0.017 0.000 0.996 296 V HN 0.673 nan 8.190 nan 0.000 0.426 297 I N 4.794 125.401 120.570 0.062 0.000 2.355 297 I HA 0.369 4.554 4.170 0.025 0.000 0.288 297 I C 0.428 176.603 176.117 0.097 0.000 0.999 297 I CA -0.296 61.056 61.300 0.086 0.000 1.163 297 I CB 1.373 39.441 38.000 0.113 0.000 1.316 297 I HN 0.412 nan 8.210 nan 0.000 0.454 298 K N 5.542 125.993 120.400 0.084 0.000 2.416 298 K HA 0.154 4.489 4.320 0.025 0.000 0.283 298 K C -0.770 175.921 176.600 0.153 0.000 1.037 298 K CA 0.085 56.423 56.287 0.086 0.000 0.995 298 K CB 0.620 33.143 32.500 0.038 0.000 0.938 298 K HN 0.409 nan 8.250 nan 0.000 0.475 299 F N 5.415 125.361 119.950 -0.007 0.000 2.453 299 F HA 0.164 4.710 4.527 0.031 0.000 0.358 299 F C -0.346 175.442 175.800 -0.018 0.000 1.129 299 F CA -0.858 57.137 58.000 -0.009 0.000 1.200 299 F CB 0.329 39.329 39.000 0.001 0.000 1.431 299 F HN 0.547 nan 8.300 nan 0.000 0.503 300 D N 1.577 121.783 120.400 -0.323 0.000 2.567 300 D HA 0.151 4.806 4.640 0.025 0.000 0.268 300 D C 1.327 177.464 176.300 -0.272 0.000 1.448 300 D CA 0.352 54.198 54.000 -0.256 0.000 0.811 300 D CB -0.234 40.505 40.800 -0.101 0.000 1.192 300 D HN 0.658 nan 8.370 nan 0.000 0.488 301 G N 0.579 109.163 108.800 -0.360 0.000 2.212 301 G HA2 -0.086 3.889 3.960 0.025 0.000 0.267 301 G HA3 -0.086 3.889 3.960 0.025 0.000 0.267 301 G C 1.292 176.041 174.900 -0.252 0.000 1.002 301 G CA 0.946 45.852 45.100 -0.324 0.000 0.729 301 G HN 1.515 nan 8.290 nan 0.000 0.517 302 G N -1.017 107.673 108.800 -0.182 0.000 2.157 302 G HA2 -0.288 3.687 3.960 0.025 0.000 0.248 302 G HA3 -0.288 3.687 3.960 0.025 0.000 0.248 302 G C 0.813 175.667 174.900 -0.077 0.000 0.979 302 G CA 1.295 46.323 45.100 -0.120 0.000 0.650 302 G HN 1.013 nan 8.290 nan 0.000 0.529 303 E N -0.024 120.129 120.200 -0.078 0.000 2.058 303 E HA -0.188 4.177 4.350 0.025 0.000 0.194 303 E C 2.077 178.668 176.600 -0.016 0.000 0.997 303 E CA 1.671 58.045 56.400 -0.043 0.000 0.801 303 E CB -0.069 29.608 29.700 -0.038 0.000 0.746 303 E HN 0.457 nan 8.360 nan 0.000 0.450 304 E N 0.148 120.341 120.200 -0.012 0.000 2.058 304 E HA -0.173 4.192 4.350 0.025 0.000 0.194 304 E C 2.131 178.736 176.600 0.008 0.000 0.997 304 E CA 1.708 58.113 56.400 0.008 0.000 0.801 304 E CB -0.241 29.466 29.700 0.012 0.000 0.746 304 E HN 0.317 nan 8.360 nan 0.000 0.450 305 V N -0.661 119.254 119.914 0.000 0.000 2.515 305 V HA -0.161 3.974 4.120 0.025 0.000 0.250 305 V C 2.399 178.502 176.094 0.015 0.000 1.058 305 V CA 1.705 64.010 62.300 0.008 0.000 1.064 305 V CB -0.811 31.014 31.823 0.004 0.000 0.675 305 V HN 0.277 nan 8.190 nan 0.000 0.461 306 L N 1.091 122.319 121.223 0.007 0.000 1.976 306 L HA -0.078 4.277 4.340 0.025 0.000 0.209 306 L C 2.537 179.420 176.870 0.022 0.000 1.071 306 L CA 2.702 57.551 54.840 0.016 0.000 0.746 306 L CB -0.362 41.702 42.059 0.008 0.000 0.890 306 L HN 0.517 nan 8.230 nan 0.000 0.432 307 I N -2.605 117.975 120.570 0.017 0.000 2.493 307 I HA -0.148 4.037 4.170 0.025 0.000 0.254 307 I C 2.343 178.470 176.117 0.017 0.000 1.160 307 I CA 1.454 62.765 61.300 0.017 0.000 1.445 307 I CB -0.699 37.313 38.000 0.020 0.000 1.086 307 I HN 0.381 nan 8.210 nan 0.000 0.433 308 S N 1.164 116.876 115.700 0.020 0.000 2.489 308 S HA 0.134 4.619 4.470 0.025 0.000 0.228 308 S C 1.418 176.029 174.600 0.019 0.000 0.995 308 S CA 0.149 58.360 58.200 0.019 0.000 0.934 308 S CB -0.976 62.237 63.200 0.023 0.000 0.771 308 S HN 0.556 nan 8.310 nan 0.000 0.522 309 G N 1.269 110.087 108.800 0.029 0.000 2.351 309 G HA2 0.328 4.303 3.960 0.025 0.000 0.287 309 G HA3 0.328 4.303 3.960 0.025 0.000 0.287 309 G C 0.325 175.243 174.900 0.029 0.000 1.159 309 G CA -0.442 44.687 45.100 0.048 0.000 0.929 309 G HN 0.444 nan 8.290 nan 0.000 0.435 310 E N 1.956 122.154 120.200 -0.005 0.000 2.114 310 E HA -0.219 4.146 4.350 0.025 0.000 0.199 310 E C 0.814 177.232 176.600 -0.302 0.000 1.008 310 E CA 1.356 57.645 56.400 -0.185 0.000 0.810 310 E CB -0.100 29.422 29.700 -0.298 0.000 0.739 310 E HN 0.598 nan 8.360 nan 0.000 0.456 311 F N 0.233 120.211 119.950 0.047 0.000 2.693 311 F HA 0.188 4.735 4.527 0.035 0.000 0.303 311 F C 1.416 177.262 175.800 0.078 0.000 1.097 311 F CA -0.292 57.748 58.000 0.066 0.000 1.330 311 F CB 0.255 39.305 39.000 0.083 0.000 1.067 311 F HN -0.032 nan 8.300 nan 0.000 0.565 312 N N 0.710 119.511 118.700 0.167 0.000 2.520 312 N HA -0.136 4.619 4.740 0.025 0.000 0.185 312 N C 1.335 176.907 175.510 0.104 0.000 1.068 312 N CA 1.128 54.256 53.050 0.130 0.000 0.911 312 N CB -0.408 38.130 38.487 0.085 0.000 0.961 312 N HN 0.421 nan 8.380 nan 0.000 0.446 313 D N -0.308 120.138 120.400 0.076 0.000 2.378 313 D HA -0.107 4.548 4.640 0.025 0.000 0.222 313 D C 1.201 177.548 176.300 0.078 0.000 0.980 313 D CA 0.228 54.260 54.000 0.052 0.000 0.907 313 D CB -0.210 40.596 40.800 0.010 0.000 0.899 313 D HN 0.070 nan 8.370 nan 0.000 0.527 314 L N 0.761 122.072 121.223 0.146 0.000 2.612 314 L HA 0.163 4.518 4.340 0.025 0.000 0.230 314 L C 2.189 179.180 176.870 0.203 0.000 1.140 314 L CA 0.256 55.195 54.840 0.166 0.000 0.896 314 L CB -0.659 41.581 42.059 0.302 0.000 1.065 314 L HN 0.171 nan 8.230 nan 0.000 0.447 315 R N -1.159 119.441 120.500 0.166 0.000 2.285 315 R HA -0.069 4.286 4.340 0.025 0.000 0.213 315 R C 0.998 177.377 176.300 0.131 0.000 1.068 315 R CA 0.814 57.011 56.100 0.163 0.000 1.004 315 R CB -0.150 30.219 30.300 0.116 0.000 0.873 315 R HN 0.076 nan 8.270 nan 0.000 0.467 316 K N 1.049 121.498 120.400 0.083 0.000 2.374 316 K HA 0.182 4.517 4.320 0.025 0.000 0.196 316 K C 0.066 176.675 176.600 0.015 0.000 1.023 316 K CA -0.055 56.261 56.287 0.048 0.000 1.103 316 K CB 0.802 33.315 32.500 0.022 0.000 0.848 316 K HN -0.008 nan 8.250 nan 0.000 0.528 317 V N 3.668 123.573 119.914 -0.015 0.000 2.540 317 V HA -0.043 4.092 4.120 0.025 0.000 0.297 317 V C 1.021 177.092 176.094 -0.037 0.000 1.024 317 V CA 0.132 62.318 62.300 -0.191 0.000 1.105 317 V CB 0.360 31.794 31.823 -0.650 0.000 0.938 317 V HN 0.360 nan 8.190 nan 0.000 0.482 318 T N 2.367 116.889 114.554 -0.055 0.000 2.849 318 T HA 0.227 4.592 4.350 0.025 0.000 0.284 318 T C 1.166 175.963 174.700 0.162 0.000 1.004 318 T CA -0.558 61.581 62.100 0.065 0.000 1.021 318 T CB 1.098 69.980 68.868 0.024 0.000 1.013 318 T HN 0.643 nan 8.240 nan 0.000 0.527 319 K N 0.768 121.287 120.400 0.199 0.000 2.077 319 K HA -0.262 4.073 4.320 0.025 0.000 0.213 319 K C 1.698 178.403 176.600 0.174 0.000 1.051 319 K CA 2.350 58.766 56.287 0.214 0.000 0.929 319 K CB -0.409 32.165 32.500 0.122 0.000 0.715 319 K HN 0.768 nan 8.250 nan 0.000 0.451 320 E N 0.533 120.789 120.200 0.094 0.000 2.107 320 E HA -0.122 4.243 4.350 0.025 0.000 0.191 320 E C 2.231 178.854 176.600 0.038 0.000 0.982 320 E CA 1.158 57.593 56.400 0.060 0.000 0.809 320 E CB -0.040 29.679 29.700 0.031 0.000 0.756 320 E HN 0.425 nan 8.360 nan 0.000 0.459 321 Q N -0.837 118.956 119.800 -0.012 0.000 2.119 321 Q HA -0.134 4.221 4.340 0.025 0.000 0.201 321 Q C 1.767 177.710 176.000 -0.095 0.000 0.972 321 Q CA 1.182 56.924 55.803 -0.102 0.000 0.847 321 Q CB -0.231 28.380 28.738 -0.213 0.000 0.903 321 Q HN 0.416 nan 8.270 nan 0.000 0.433 322 W N 1.421 122.725 121.300 0.007 0.000 2.358 322 W HA -0.187 4.485 4.660 0.019 0.000 0.303 322 W C 1.748 178.268 176.519 0.000 0.000 1.208 322 W CA 0.535 57.882 57.345 0.004 0.000 1.274 322 W CB -0.000 29.461 29.460 0.003 0.000 1.138 322 W HN 0.175 nan 8.180 nan 0.000 0.515 323 D N -0.558 119.980 120.400 0.230 0.000 2.116 323 D HA -0.189 4.466 4.640 0.025 0.000 0.193 323 D C 1.989 178.345 176.300 0.093 0.000 0.998 323 D CA 2.236 56.314 54.000 0.130 0.000 0.836 323 D CB -1.026 39.825 40.800 0.086 0.000 0.951 323 D HN 0.092 nan 8.370 nan 0.000 0.449 324 T N 0.932 115.523 114.554 0.063 0.000 2.708 324 T HA -0.073 4.292 4.350 0.025 0.000 0.266 324 T C 2.274 176.996 174.700 0.038 0.000 1.037 324 T CA 0.566 62.684 62.100 0.030 0.000 1.146 324 T CB -0.283 68.583 68.868 -0.004 0.000 0.865 324 T HN 0.117 nan 8.240 nan 0.000 0.435 325 I N 1.051 121.647 120.570 0.044 0.000 2.208 325 I HA -0.175 4.010 4.170 0.025 0.000 0.245 325 I C 2.686 178.871 176.117 0.114 0.000 1.097 325 I CA 1.180 62.517 61.300 0.062 0.000 1.363 325 I CB -0.279 37.744 38.000 0.040 0.000 1.051 325 I HN 0.116 nan 8.210 nan 0.000 0.413 326 E N 0.521 120.815 120.200 0.156 0.000 2.077 326 E HA -0.236 4.129 4.350 0.025 0.000 0.193 326 E C 2.092 178.731 176.600 0.066 0.000 0.989 326 E CA 1.170 57.638 56.400 0.114 0.000 0.800 326 E CB -0.328 29.437 29.700 0.108 0.000 0.746 326 E HN 0.515 nan 8.360 nan 0.000 0.452 327 E N 0.173 120.407 120.200 0.057 0.000 2.085 327 E HA -0.174 4.191 4.350 0.025 0.000 0.194 327 E C 1.898 178.516 176.600 0.030 0.000 0.994 327 E CA 0.593 57.015 56.400 0.037 0.000 0.801 327 E CB -0.033 29.686 29.700 0.031 0.000 0.743 327 E HN 0.021 nan 8.360 nan 0.000 0.453 328 L N 0.522 121.764 121.223 0.032 0.000 2.131 328 L HA -0.051 4.304 4.340 0.025 0.000 0.210 328 L C 0.977 177.863 176.870 0.026 0.000 1.092 328 L CA 1.388 56.242 54.840 0.024 0.000 0.759 328 L CB -0.425 41.646 42.059 0.020 0.000 0.903 328 L HN 0.081 nan 8.230 nan 0.000 0.435 329 I N 0.000 120.590 120.570 0.033 0.000 2.984 329 I HA 0.000 4.185 4.170 0.025 0.000 0.288 329 I CA 0.000 61.317 61.300 0.028 0.000 1.566 329 I CB 0.000 38.020 38.000 0.034 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494