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 1bnk_1_A DATA FIRST_RESID 80 DATA SEQUENCE KGHLTRLGLE FFDQPAVPLA RAFLGQVLVR RLPNGTELRG RIVETEAYLG DATA SEQUENCE PEDEAAHSRG GRQTPRNRGM FMKPGTLYVY IIYGMYFCMN ISSQGDGACV DATA SEQUENCE LLRALEPLEG LETMRXXXXQ LRXXXXSRVL KDRELCSGPS KLCQALAINK DATA SEQUENCE SFDQRDLAQD EAVWLERXXX XXXXXAVVAA ARVGVGHAGE WARKPLRFYV DATA SEQUENCE RGSPWVSVVD RVAEQD 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.649 176.600 0.082 0.000 0.988 80 K CA 0.000 56.332 56.287 0.074 0.000 0.838 80 K CB 0.000 32.542 32.500 0.069 0.000 1.064 81 G N 2.388 111.279 108.800 0.151 0.000 2.348 81 G HA2 -0.024 3.936 3.960 0.001 0.000 0.606 81 G HA3 -0.024 3.936 3.960 0.001 0.000 0.606 81 G C -0.352 174.438 174.900 -0.185 0.000 1.466 81 G CA -0.349 44.789 45.100 0.063 0.000 0.950 81 G HN 0.746 nan 8.290 nan 0.000 0.657 82 H N 0.634 119.331 119.070 -0.622 0.000 2.457 82 H HA -0.043 4.513 4.556 0.000 0.000 0.294 82 H C 2.604 177.592 175.328 -0.568 0.000 1.064 82 H CA 2.001 57.345 56.048 -1.173 0.000 1.330 82 H CB 0.258 29.283 29.762 -1.228 0.000 1.395 82 H HN 0.449 nan 8.280 nan 0.000 0.541 83 L N 1.382 122.490 121.223 -0.191 0.000 2.093 83 L HA -0.098 4.242 4.340 0.001 0.000 0.208 83 L C 2.234 179.021 176.870 -0.138 0.000 1.085 83 L CA 2.237 57.013 54.840 -0.105 0.000 0.755 83 L CB -0.831 41.191 42.059 -0.063 0.000 0.904 83 L HN 0.353 nan 8.230 nan 0.000 0.435 84 T N -1.850 112.615 114.554 -0.149 0.000 3.272 84 T HA 0.081 4.432 4.350 0.001 0.000 0.250 84 T C 0.791 175.420 174.700 -0.118 0.000 1.082 84 T CA -0.621 61.417 62.100 -0.103 0.000 0.968 84 T CB -0.746 68.092 68.868 -0.049 0.000 1.015 84 T HN 0.523 nan 8.240 nan 0.000 0.563 85 R N 0.973 121.337 120.500 -0.227 0.000 2.594 85 R HA 0.424 4.765 4.340 0.001 0.000 0.272 85 R C -0.265 175.989 176.300 -0.076 0.000 1.074 85 R CA -0.788 55.225 56.100 -0.145 0.000 1.105 85 R CB 0.307 30.391 30.300 -0.360 0.000 1.008 85 R HN 0.242 nan 8.270 nan 0.000 0.472 86 L N 2.386 123.575 121.223 -0.057 0.000 2.490 86 L HA 0.142 4.482 4.340 0.001 0.000 0.274 86 L C 1.066 177.983 176.870 0.078 0.000 1.201 86 L CA 0.465 55.218 54.840 -0.145 0.000 0.869 86 L CB 0.526 42.274 42.059 -0.519 0.000 1.123 86 L HN 0.924 nan 8.230 nan 0.000 0.484 87 G N 1.674 110.527 108.800 0.087 0.000 2.753 87 G HA2 0.310 4.271 3.960 0.001 0.000 0.285 87 G HA3 0.310 4.271 3.960 0.001 0.000 0.285 87 G C 0.738 175.831 174.900 0.321 0.000 1.344 87 G CA -0.748 44.476 45.100 0.206 0.000 1.050 87 G HN 0.703 nan 8.290 nan 0.000 0.532 88 L N -0.419 120.980 121.223 0.294 0.000 2.064 88 L HA -0.227 4.113 4.340 0.001 0.000 0.216 88 L C 2.819 179.826 176.870 0.229 0.000 1.077 88 L CA 2.623 57.639 54.840 0.293 0.000 0.766 88 L CB -0.272 41.892 42.059 0.175 0.000 0.890 88 L HN 0.694 nan 8.230 nan 0.000 0.435 89 E N -0.240 120.051 120.200 0.152 0.000 2.085 89 E HA -0.298 4.052 4.350 0.001 0.000 0.194 89 E C 1.798 178.444 176.600 0.078 0.000 0.994 89 E CA 1.802 58.261 56.400 0.098 0.000 0.801 89 E CB -0.787 28.958 29.700 0.075 0.000 0.743 89 E HN 0.588 nan 8.360 nan 0.000 0.453 90 F N 0.583 120.475 119.950 -0.097 0.000 2.095 90 F HA -0.143 4.384 4.527 0.000 0.000 0.298 90 F C 1.630 177.269 175.800 -0.268 0.000 1.104 90 F CA 1.303 59.150 58.000 -0.256 0.000 1.232 90 F CB -0.242 38.462 39.000 -0.492 0.000 0.987 90 F HN -0.053 nan 8.300 nan 0.000 0.475 91 F N -0.194 119.774 119.950 0.030 0.000 2.502 91 F HA -0.038 4.490 4.527 0.001 0.000 0.298 91 F C 1.430 177.161 175.800 -0.116 0.000 1.111 91 F CA 0.715 58.675 58.000 -0.065 0.000 1.445 91 F CB -0.826 38.270 39.000 0.160 0.000 1.081 91 F HN -0.118 nan 8.300 nan 0.000 0.558 92 D N 1.913 122.343 120.400 0.049 0.000 2.767 92 D HA 0.044 4.684 4.640 0.001 0.000 0.231 92 D C -0.287 175.972 176.300 -0.068 0.000 1.105 92 D CA 0.432 54.441 54.000 0.015 0.000 1.024 92 D CB -0.436 40.384 40.800 0.033 0.000 1.123 92 D HN 0.361 nan 8.370 nan 0.000 0.470 93 Q N 1.183 120.913 119.800 -0.116 0.000 2.416 93 Q HA 0.387 4.727 4.340 0.001 0.000 0.281 93 Q C -2.472 173.449 176.000 -0.131 0.000 1.067 93 Q CA -1.972 53.741 55.803 -0.151 0.000 0.809 93 Q CB 2.965 31.553 28.738 -0.250 0.000 1.418 93 Q HN 0.144 nan 8.270 nan 0.000 0.411 94 P HA -0.104 nan 4.420 nan 0.000 0.268 94 P C -0.034 177.198 177.300 -0.112 0.000 1.208 94 P CA 0.423 63.472 63.100 -0.085 0.000 0.777 94 P CB 0.745 32.407 31.700 -0.063 0.000 0.875 95 A N 3.096 125.872 122.820 -0.073 0.000 1.896 95 A HA -0.226 4.094 4.320 0.001 0.000 0.220 95 A C 2.279 179.801 177.584 -0.102 0.000 1.206 95 A CA 2.695 54.694 52.037 -0.063 0.000 0.647 95 A CB -1.827 17.177 19.000 0.008 0.000 0.828 95 A HN 0.403 nan 8.150 nan 0.000 0.455 96 V N 0.297 120.163 119.914 -0.081 0.000 2.261 96 V HA -0.177 3.943 4.120 0.001 0.000 0.246 96 V C 0.081 175.964 176.094 -0.352 0.000 1.047 96 V CA 2.566 64.770 62.300 -0.160 0.000 1.015 96 V CB -1.636 30.155 31.823 -0.053 0.000 0.642 96 V HN 0.394 nan 8.190 nan 0.000 0.446 97 P HA -0.169 nan 4.420 nan 0.000 0.215 97 P C 2.083 179.170 177.300 -0.354 0.000 1.157 97 P CA 1.477 64.408 63.100 -0.281 0.000 0.868 97 P CB -0.040 31.535 31.700 -0.208 0.000 0.788 98 L N -0.791 120.195 121.223 -0.396 0.000 1.989 98 L HA -0.242 4.099 4.340 0.001 0.000 0.211 98 L C 2.276 178.737 176.870 -0.682 0.000 1.071 98 L CA 2.095 56.574 54.840 -0.602 0.000 0.749 98 L CB -1.064 40.642 42.059 -0.588 0.000 0.890 98 L HN -0.032 nan 8.230 nan 0.000 0.431 99 A N -0.068 122.457 122.820 -0.493 0.000 1.948 99 A HA -0.264 4.057 4.320 0.001 0.000 0.220 99 A C 2.227 179.657 177.584 -0.257 0.000 1.177 99 A CA 1.920 53.778 52.037 -0.297 0.000 0.636 99 A CB -0.523 18.424 19.000 -0.088 0.000 0.815 99 A HN 0.490 nan 8.150 nan 0.000 0.449 100 R N -0.876 119.361 120.500 -0.438 0.000 2.075 100 R HA 0.090 4.431 4.340 0.001 0.000 0.226 100 R C 2.513 178.753 176.300 -0.100 0.000 1.114 100 R CA 0.969 56.870 56.100 -0.331 0.000 0.972 100 R CB -0.469 29.572 30.300 -0.432 0.000 0.869 100 R HN 0.477 nan 8.270 nan 0.000 0.437 101 A N 1.291 124.039 122.820 -0.120 0.000 1.940 101 A HA -0.164 4.157 4.320 0.001 0.000 0.219 101 A C 1.797 179.587 177.584 0.344 0.000 1.176 101 A CA 1.190 53.261 52.037 0.057 0.000 0.631 101 A CB -0.557 18.385 19.000 -0.097 0.000 0.814 101 A HN 0.152 nan 8.150 nan 0.000 0.446 102 F N 0.046 120.093 119.950 0.161 0.000 2.171 102 F HA 0.017 4.544 4.527 0.000 0.000 0.300 102 F C 1.087 176.963 175.800 0.127 0.000 1.090 102 F CA -0.270 57.854 58.000 0.207 0.000 1.293 102 F CB -1.127 37.986 39.000 0.187 0.000 1.013 102 F HN 0.037 nan 8.300 nan 0.000 0.486 103 L N 0.115 121.511 121.223 0.289 0.000 2.628 103 L HA 0.154 4.494 4.340 0.001 0.000 0.274 103 L C 1.472 178.424 176.870 0.136 0.000 1.209 103 L CA 0.914 55.866 54.840 0.187 0.000 0.930 103 L CB -0.487 41.660 42.059 0.147 0.000 1.183 103 L HN 0.503 nan 8.230 nan 0.000 0.492 104 G N 1.450 110.310 108.800 0.099 0.000 2.254 104 G HA2 -0.197 3.764 3.960 0.001 0.000 0.225 104 G HA3 -0.197 3.764 3.960 0.001 0.000 0.225 104 G C 0.351 175.264 174.900 0.022 0.000 1.003 104 G CA -0.513 44.621 45.100 0.056 0.000 0.622 104 G HN 0.503 nan 8.290 nan 0.000 0.507 105 Q N 0.073 119.891 119.800 0.031 0.000 2.471 105 Q HA 0.595 4.936 4.340 0.001 0.000 0.223 105 Q C 0.217 176.176 176.000 -0.068 0.000 1.045 105 Q CA -0.185 55.596 55.803 -0.036 0.000 0.956 105 Q CB 1.394 30.102 28.738 -0.048 0.000 1.249 105 Q HN 0.447 nan 8.270 nan 0.000 0.549 106 V N 2.261 122.116 119.914 -0.099 0.000 2.376 106 V HA 0.150 4.270 4.120 0.001 0.000 0.287 106 V C -0.467 175.526 176.094 -0.168 0.000 1.015 106 V CA -0.853 61.374 62.300 -0.122 0.000 0.834 106 V CB 1.402 33.162 31.823 -0.105 0.000 1.001 106 V HN 0.543 nan 8.190 nan 0.000 0.428 107 L N 7.595 128.700 121.223 -0.197 0.000 2.410 107 L HA 0.469 4.809 4.340 0.001 0.000 0.273 107 L C -0.241 176.426 176.870 -0.339 0.000 1.144 107 L CA 0.717 55.408 54.840 -0.250 0.000 0.863 107 L CB 1.081 43.005 42.059 -0.225 0.000 1.140 107 L HN 0.435 nan 8.230 nan 0.000 0.463 108 V N 5.504 125.102 119.914 -0.527 0.000 2.495 108 V HA 0.622 4.743 4.120 0.001 0.000 0.298 108 V C -0.317 175.319 176.094 -0.765 0.000 1.031 108 V CA -0.817 61.029 62.300 -0.758 0.000 0.871 108 V CB 1.647 32.662 31.823 -1.346 0.000 0.988 108 V HN 0.771 nan 8.190 nan 0.000 0.432 109 R N 3.448 123.631 120.500 -0.530 0.000 2.409 109 R HA 0.515 4.855 4.340 0.001 0.000 0.313 109 R C -0.564 175.589 176.300 -0.245 0.000 0.953 109 R CA -0.557 55.337 56.100 -0.342 0.000 0.849 109 R CB 1.089 31.238 30.300 -0.252 0.000 1.171 109 R HN 0.771 nan 8.270 nan 0.000 0.458 110 R N 5.836 126.262 120.500 -0.123 0.000 2.215 110 R HA 0.350 4.691 4.340 0.001 0.000 0.336 110 R C -0.731 175.606 176.300 0.062 0.000 0.996 110 R CA -0.436 55.680 56.100 0.026 0.000 0.847 110 R CB 0.481 30.915 30.300 0.223 0.000 1.127 110 R HN 0.598 nan 8.270 nan 0.000 0.465 111 L N 6.302 127.544 121.223 0.033 0.000 2.456 111 L HA 0.304 4.644 4.340 0.001 0.000 0.257 111 L C -1.360 175.536 176.870 0.044 0.000 1.162 111 L CA -2.197 52.666 54.840 0.038 0.000 0.808 111 L CB 0.930 42.996 42.059 0.012 0.000 1.136 111 L HN 0.534 nan 8.230 nan 0.000 0.466 112 P HA -0.170 nan 4.420 nan 0.000 0.217 112 P C 0.582 177.896 177.300 0.023 0.000 1.148 112 P CA 1.377 64.494 63.100 0.029 0.000 0.828 112 P CB -0.106 31.607 31.700 0.021 0.000 0.783 113 N N -1.817 116.895 118.700 0.020 0.000 2.434 113 N HA 0.041 4.781 4.740 0.001 0.000 0.196 113 N C 1.209 176.732 175.510 0.021 0.000 1.183 113 N CA 0.564 53.624 53.050 0.017 0.000 0.849 113 N CB -0.471 38.023 38.487 0.012 0.000 0.992 113 N HN 0.080 nan 8.380 nan 0.000 0.460 114 G N -0.142 108.677 108.800 0.031 0.000 2.267 114 G HA2 -0.316 3.644 3.960 0.001 0.000 0.257 114 G HA3 -0.316 3.644 3.960 0.001 0.000 0.257 114 G C 0.314 175.240 174.900 0.044 0.000 0.998 114 G CA 0.539 45.664 45.100 0.042 0.000 0.620 114 G HN 0.435 nan 8.290 nan 0.000 0.529 115 T N 1.941 116.511 114.554 0.026 0.000 2.940 115 T HA 0.441 4.792 4.350 0.001 0.000 0.309 115 T C 0.205 174.909 174.700 0.007 0.000 1.056 115 T CA 0.624 62.732 62.100 0.014 0.000 1.137 115 T CB 0.823 69.691 68.868 -0.000 0.000 0.976 115 T HN 0.461 nan 8.240 nan 0.000 0.547 116 E N 2.169 122.366 120.200 -0.005 0.000 2.199 116 E HA 0.461 4.812 4.350 0.001 0.000 0.269 116 E C -0.741 175.806 176.600 -0.089 0.000 0.899 116 E CA -0.654 55.717 56.400 -0.048 0.000 0.772 116 E CB 1.738 31.433 29.700 -0.010 0.000 1.155 116 E HN 0.414 nan 8.360 nan 0.000 0.408 117 L N 2.980 124.116 121.223 -0.145 0.000 2.317 117 L HA 0.556 4.896 4.340 0.001 0.000 0.281 117 L C -0.008 176.742 176.870 -0.202 0.000 1.024 117 L CA -0.687 54.063 54.840 -0.150 0.000 0.810 117 L CB 1.234 43.205 42.059 -0.147 0.000 1.240 117 L HN 0.340 nan 8.230 nan 0.000 0.427 118 R N 1.610 122.005 120.500 -0.175 0.000 2.561 118 R HA 0.696 5.036 4.340 0.001 0.000 0.297 118 R C -0.442 175.744 176.300 -0.189 0.000 0.969 118 R CA -0.652 55.333 56.100 -0.191 0.000 0.879 118 R CB 2.306 32.515 30.300 -0.151 0.000 1.178 118 R HN 0.786 nan 8.270 nan 0.000 0.445 119 G N 1.721 110.401 108.800 -0.200 0.000 2.617 119 G HA2 0.407 4.368 3.960 0.001 0.000 0.306 119 G HA3 0.407 4.368 3.960 0.001 0.000 0.306 119 G C -1.337 173.455 174.900 -0.180 0.000 1.360 119 G CA -0.693 44.286 45.100 -0.201 0.000 0.983 119 G HN 0.318 nan 8.290 nan 0.000 0.496 120 R N 2.232 122.619 120.500 -0.189 0.000 2.234 120 R HA 0.410 4.751 4.340 0.001 0.000 0.324 120 R C 0.363 176.608 176.300 -0.091 0.000 1.054 120 R CA -0.610 55.409 56.100 -0.136 0.000 0.912 120 R CB 0.154 30.366 30.300 -0.146 0.000 1.030 120 R HN 0.435 nan 8.270 nan 0.000 0.455 121 I N 4.758 125.300 120.570 -0.047 0.000 2.618 121 I HA -0.059 4.112 4.170 0.001 0.000 0.284 121 I C 0.750 176.909 176.117 0.071 0.000 1.146 121 I CA 0.243 61.550 61.300 0.012 0.000 1.425 121 I CB 1.189 39.210 38.000 0.036 0.000 1.383 121 I HN 0.487 nan 8.210 nan 0.000 0.562 122 V N 5.341 125.318 119.914 0.105 0.000 3.426 122 V HA 0.231 4.351 4.120 0.001 0.000 0.279 122 V C 0.079 176.307 176.094 0.224 0.000 1.544 122 V CA 0.306 62.701 62.300 0.159 0.000 1.017 122 V CB 0.474 32.392 31.823 0.160 0.000 0.821 122 V HN 0.856 nan 8.190 nan 0.000 0.432 123 E N 0.690 121.015 120.200 0.210 0.000 2.304 123 E HA 0.555 4.905 4.350 0.001 0.000 0.277 123 E C -0.830 175.920 176.600 0.249 0.000 0.898 123 E CA -0.014 56.539 56.400 0.255 0.000 0.764 123 E CB 2.168 31.980 29.700 0.185 0.000 1.216 123 E HN 0.359 nan 8.360 nan 0.000 0.419 124 T N 0.766 115.505 114.554 0.308 0.000 2.812 124 T HA 0.607 4.957 4.350 0.001 0.000 0.294 124 T C -0.725 174.173 174.700 0.329 0.000 1.159 124 T CA -0.906 61.388 62.100 0.323 0.000 1.008 124 T CB 1.842 70.937 68.868 0.378 0.000 1.289 124 T HN 0.433 nan 8.240 nan 0.000 0.514 125 E N -0.448 119.947 120.200 0.324 0.000 2.331 125 E HA 0.624 4.975 4.350 0.001 0.000 0.275 125 E C -1.129 175.634 176.600 0.271 0.000 0.895 125 E CA -1.318 55.233 56.400 0.251 0.000 0.753 125 E CB 2.512 32.356 29.700 0.240 0.000 1.216 125 E HN 0.959 nan 8.360 nan 0.000 0.434 126 A N 2.102 124.997 122.820 0.125 0.000 2.325 126 A HA 0.674 4.995 4.320 0.001 0.000 0.333 126 A C -1.554 175.871 177.584 -0.265 0.000 1.155 126 A CA -0.435 51.660 52.037 0.096 0.000 0.814 126 A CB 0.479 19.583 19.000 0.174 0.000 1.206 126 A HN 0.566 nan 8.150 nan 0.000 0.482 127 Y N 2.171 122.503 120.300 0.053 0.000 2.363 127 Y HA 0.296 4.846 4.550 0.001 0.000 0.325 127 Y C 0.878 176.749 175.900 -0.047 0.000 0.984 127 Y CA -0.599 57.497 58.100 -0.008 0.000 1.248 127 Y CB 1.496 39.939 38.460 -0.028 0.000 1.116 127 Y HN 0.589 nan 8.280 nan 0.000 0.470 128 L N 2.373 123.585 121.223 -0.018 0.000 2.265 128 L HA 0.040 4.380 4.340 0.001 0.000 0.215 128 L C 1.352 178.177 176.870 -0.076 0.000 1.117 128 L CA 1.308 56.133 54.840 -0.026 0.000 0.782 128 L CB -0.658 41.417 42.059 0.027 0.000 0.914 128 L HN 0.944 nan 8.230 nan 0.000 0.441 129 G N -1.160 107.568 108.800 -0.120 0.000 2.337 129 G HA2 -0.160 3.800 3.960 0.001 0.000 0.197 129 G HA3 -0.160 3.800 3.960 0.001 0.000 0.197 129 G C -2.329 172.469 174.900 -0.171 0.000 1.238 129 G CA -0.321 44.690 45.100 -0.150 0.000 1.119 129 G HN -0.124 nan 8.290 nan 0.000 0.514 130 P HA -0.133 nan 4.420 nan 0.000 0.218 130 P C 1.797 179.012 177.300 -0.141 0.000 1.154 130 P CA 2.554 65.606 63.100 -0.079 0.000 0.872 130 P CB -0.168 31.521 31.700 -0.018 0.000 0.790 131 E N -0.861 119.242 120.200 -0.162 0.000 2.051 131 E HA -0.163 4.187 4.350 0.001 0.000 0.192 131 E C 0.943 177.025 176.600 -0.862 0.000 0.991 131 E CA 0.683 56.971 56.400 -0.188 0.000 0.799 131 E CB -1.116 28.619 29.700 0.059 0.000 0.748 131 E HN 0.145 nan 8.360 nan 0.000 0.449 132 D N 1.693 121.352 120.400 -1.235 0.000 2.368 132 D HA -0.065 4.575 4.640 0.001 0.000 0.268 132 D C 0.415 176.099 176.300 -1.026 0.000 1.298 132 D CA 0.177 53.096 54.000 -1.800 0.000 0.938 132 D CB 0.741 41.072 40.800 -0.783 0.000 1.101 132 D HN 0.088 nan 8.370 nan 0.000 0.509 133 E N 2.531 122.017 120.200 -1.189 0.000 2.472 133 E HA -0.092 4.258 4.350 0.001 0.000 0.200 133 E C 1.145 177.715 176.600 -0.050 0.000 1.046 133 E CA 0.250 56.447 56.400 -0.338 0.000 0.871 133 E CB 0.173 29.849 29.700 -0.038 0.000 0.806 133 E HN 0.561 nan 8.360 nan 0.000 0.533 134 A N 0.301 123.102 122.820 -0.032 0.000 2.308 134 A HA 0.410 4.730 4.320 0.001 0.000 0.217 134 A C 1.144 178.907 177.584 0.298 0.000 1.216 134 A CA 0.330 52.487 52.037 0.199 0.000 0.864 134 A CB 0.298 19.420 19.000 0.204 0.000 0.902 134 A HN 0.112 nan 8.150 nan 0.000 0.499 135 A N -0.783 122.141 122.820 0.174 0.000 2.309 135 A HA 0.492 4.813 4.320 0.001 0.000 0.298 135 A C 0.435 178.070 177.584 0.085 0.000 1.165 135 A CA -0.394 51.709 52.037 0.110 0.000 0.821 135 A CB -0.256 18.795 19.000 0.084 0.000 1.102 135 A HN 0.567 nan 8.150 nan 0.000 0.500 136 H N 1.462 120.498 119.070 -0.058 0.000 2.541 136 H HA -0.116 4.440 4.556 0.001 0.000 0.289 136 H C 1.567 176.882 175.328 -0.022 0.000 1.054 136 H CA 1.130 57.139 56.048 -0.066 0.000 1.250 136 H CB 0.272 29.979 29.762 -0.092 0.000 1.369 136 H HN 0.721 nan 8.280 nan 0.000 0.578 137 S N 0.696 116.456 115.700 0.099 0.000 2.572 137 S HA 0.035 4.505 4.470 0.001 0.000 0.228 137 S C 0.521 175.158 174.600 0.063 0.000 0.963 137 S CA -0.839 57.434 58.200 0.121 0.000 0.939 137 S CB -0.121 63.055 63.200 -0.039 0.000 0.804 137 S HN 0.320 nan 8.310 nan 0.000 0.480 138 R N 1.013 121.524 120.500 0.017 0.000 2.523 138 R HA 0.378 4.719 4.340 0.001 0.000 0.281 138 R C 1.184 177.486 176.300 0.004 0.000 0.969 138 R CA 0.625 56.707 56.100 -0.030 0.000 1.093 138 R CB -0.824 29.455 30.300 -0.035 0.000 0.917 138 R HN 0.421 nan 8.270 nan 0.000 0.408 139 G N 1.456 110.252 108.800 -0.006 0.000 2.162 139 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 139 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 139 G C 0.864 175.790 174.900 0.044 0.000 0.976 139 G CA 0.178 45.289 45.100 0.018 0.000 0.655 139 G HN 1.714 nan 8.290 nan 0.000 0.533 140 G N -0.996 107.852 108.800 0.080 0.000 2.160 140 G HA2 -0.180 3.781 3.960 0.001 0.000 0.251 140 G HA3 -0.180 3.781 3.960 0.001 0.000 0.251 140 G C 0.343 175.333 174.900 0.151 0.000 1.008 140 G CA 1.098 46.294 45.100 0.160 0.000 0.724 140 G HN 1.520 nan 8.290 nan 0.000 0.514 141 R N 0.705 121.271 120.500 0.111 0.000 2.309 141 R HA 0.557 4.898 4.340 0.001 0.000 0.331 141 R C 0.593 176.878 176.300 -0.025 0.000 1.116 141 R CA 1.079 57.193 56.100 0.022 0.000 0.970 141 R CB -0.097 30.208 30.300 0.009 0.000 1.024 141 R HN 0.662 nan 8.270 nan 0.000 0.472 142 Q N 3.122 122.756 119.800 -0.276 0.000 2.406 142 Q HA 0.302 4.643 4.340 0.001 0.000 0.242 142 Q C -0.002 175.801 176.000 -0.328 0.000 1.036 142 Q CA -0.222 55.208 55.803 -0.622 0.000 0.904 142 Q CB 0.264 28.309 28.738 -1.155 0.000 1.244 142 Q HN 0.804 nan 8.270 nan 0.000 0.478 143 T N -0.679 113.755 114.554 -0.199 0.000 2.934 143 T HA 0.588 4.938 4.350 0.001 0.000 0.283 143 T C -1.423 173.206 174.700 -0.117 0.000 1.005 143 T CA -1.541 60.479 62.100 -0.133 0.000 1.041 143 T CB 1.608 70.418 68.868 -0.095 0.000 1.042 143 T HN 0.352 nan 8.240 nan 0.000 0.505 144 P HA -0.178 nan 4.420 nan 0.000 0.222 144 P C 1.248 178.544 177.300 -0.007 0.000 1.142 144 P CA 0.907 63.978 63.100 -0.048 0.000 0.788 144 P CB 0.231 31.911 31.700 -0.032 0.000 0.767 145 R N 1.676 122.176 120.500 0.001 0.000 2.052 145 R HA -0.081 4.260 4.340 0.001 0.000 0.226 145 R C 1.714 178.065 176.300 0.084 0.000 1.145 145 R CA 1.722 57.874 56.100 0.087 0.000 0.952 145 R CB -0.575 29.767 30.300 0.070 0.000 0.847 145 R HN 0.176 nan 8.270 nan 0.000 0.431 146 N N 0.349 118.996 118.700 -0.089 0.000 2.501 146 N HA -0.056 4.685 4.740 0.001 0.000 0.195 146 N C 1.581 176.953 175.510 -0.230 0.000 1.213 146 N CA 0.885 53.667 53.050 -0.446 0.000 0.864 146 N CB -0.526 37.840 38.487 -0.201 0.000 0.999 146 N HN 0.269 nan 8.380 nan 0.000 0.454 147 R N 0.980 121.433 120.500 -0.078 0.000 2.159 147 R HA -0.138 4.202 4.340 0.001 0.000 0.249 147 R C 2.492 178.839 176.300 0.078 0.000 1.136 147 R CA 2.239 58.348 56.100 0.015 0.000 0.951 147 R CB -2.217 28.084 30.300 0.002 0.000 0.876 147 R HN 0.490 nan 8.270 nan 0.000 0.440 148 G N 0.529 109.328 108.800 -0.003 0.000 2.545 148 G HA2 -0.356 3.604 3.960 0.001 0.000 0.222 148 G HA3 -0.356 3.604 3.960 0.001 0.000 0.222 148 G C 1.832 176.732 174.900 0.001 0.000 1.126 148 G CA 1.519 46.646 45.100 0.046 0.000 0.754 148 G HN 0.613 nan 8.290 nan 0.000 0.583 149 M N -0.666 118.845 119.600 -0.148 0.000 2.358 149 M HA 0.102 4.582 4.480 0.001 0.000 0.264 149 M C 1.108 177.225 176.300 -0.305 0.000 1.064 149 M CA 0.912 56.069 55.300 -0.239 0.000 1.093 149 M CB -0.036 32.305 32.600 -0.431 0.000 1.401 149 M HN 0.223 nan 8.290 nan 0.000 0.440 150 F N -0.783 119.115 119.950 -0.087 0.000 2.639 150 F HA 0.374 4.901 4.527 0.000 0.000 0.302 150 F C 0.633 176.418 175.800 -0.026 0.000 1.097 150 F CA -0.195 57.775 58.000 -0.050 0.000 1.294 150 F CB -0.374 38.592 39.000 -0.056 0.000 1.027 150 F HN -0.011 nan 8.300 nan 0.000 0.550 151 M N 0.285 119.958 119.600 0.121 0.000 2.679 151 M HA 0.288 4.769 4.480 0.001 0.000 0.287 151 M C 0.334 176.669 176.300 0.057 0.000 1.202 151 M CA -1.061 54.290 55.300 0.085 0.000 0.911 151 M CB 1.029 33.674 32.600 0.075 0.000 1.556 151 M HN -0.087 nan 8.290 nan 0.000 0.511 152 K N 0.608 121.040 120.400 0.053 0.000 2.485 152 K HA 0.219 4.540 4.320 0.001 0.000 0.277 152 K C -2.744 173.887 176.600 0.050 0.000 0.990 152 K CA -1.182 55.136 56.287 0.051 0.000 0.994 152 K CB -0.452 32.080 32.500 0.054 0.000 0.906 152 K HN 0.129 nan 8.250 nan 0.000 0.488 153 P HA -0.090 nan 4.420 nan 0.000 0.264 153 P C 0.578 177.921 177.300 0.072 0.000 1.179 153 P CA 1.473 64.627 63.100 0.090 0.000 0.763 153 P CB 0.527 32.299 31.700 0.121 0.000 0.806 154 G N 1.137 109.916 108.800 -0.035 0.000 2.213 154 G HA2 -0.204 3.757 3.960 0.001 0.000 0.236 154 G HA3 -0.204 3.757 3.960 0.001 0.000 0.236 154 G C 0.298 175.044 174.900 -0.256 0.000 0.991 154 G CA -0.044 44.781 45.100 -0.459 0.000 0.629 154 G HN 0.598 nan 8.290 nan 0.000 0.517 155 T N 2.483 116.998 114.554 -0.064 0.000 2.901 155 T HA 0.522 4.873 4.350 0.001 0.000 0.301 155 T C 0.856 175.585 174.700 0.048 0.000 1.012 155 T CA -0.023 62.078 62.100 0.003 0.000 1.135 155 T CB 1.175 70.071 68.868 0.047 0.000 0.936 155 T HN 0.346 nan 8.240 nan 0.000 0.539 156 L N 3.202 124.471 121.223 0.076 0.000 2.371 156 L HA 0.341 4.681 4.340 0.001 0.000 0.272 156 L C -0.443 176.572 176.870 0.242 0.000 1.124 156 L CA -0.723 54.196 54.840 0.130 0.000 0.816 156 L CB 0.308 42.441 42.059 0.124 0.000 1.129 156 L HN 0.619 nan 8.230 nan 0.000 0.448 157 Y N 3.390 123.753 120.300 0.105 0.000 2.426 157 Y HA 0.501 5.052 4.550 0.000 0.000 0.325 157 Y C -1.110 174.899 175.900 0.181 0.000 0.989 157 Y CA -1.237 56.951 58.100 0.148 0.000 1.284 157 Y CB 1.089 39.636 38.460 0.145 0.000 1.104 157 Y HN 0.174 nan 8.280 nan 0.000 0.481 158 V N 8.810 128.772 119.914 0.081 0.000 2.384 158 V HA 0.415 4.535 4.120 0.001 0.000 0.287 158 V C -0.792 175.315 176.094 0.022 0.000 1.020 158 V CA -0.640 61.635 62.300 -0.042 0.000 0.850 158 V CB 0.544 32.410 31.823 0.071 0.000 0.987 158 V HN 0.661 nan 8.190 nan 0.000 0.436 159 Y N 3.746 123.940 120.300 -0.177 0.000 2.634 159 Y HA 0.843 5.393 4.550 -0.000 0.000 0.340 159 Y C -0.795 175.112 175.900 0.012 0.000 1.058 159 Y CA -1.757 56.311 58.100 -0.055 0.000 1.081 159 Y CB 1.455 39.832 38.460 -0.139 0.000 1.295 159 Y HN 0.407 nan 8.280 nan 0.000 0.487 160 I N 3.169 123.834 120.570 0.159 0.000 2.392 160 I HA 0.385 4.555 4.170 0.001 0.000 0.295 160 I C -0.963 175.177 176.117 0.038 0.000 0.985 160 I CA -0.938 60.296 61.300 -0.109 0.000 1.221 160 I CB 1.435 39.323 38.000 -0.188 0.000 1.366 160 I HN 0.511 nan 8.210 nan 0.000 0.467 161 I N 3.512 124.040 120.570 -0.071 0.000 2.603 161 I HA 0.412 4.582 4.170 0.001 0.000 0.300 161 I C -0.420 175.660 176.117 -0.063 0.000 1.017 161 I CA -1.029 60.220 61.300 -0.085 0.000 1.098 161 I CB 0.426 38.376 38.000 -0.083 0.000 1.279 161 I HN 0.517 nan 8.210 nan 0.000 0.437 162 Y N 2.732 123.058 120.300 0.045 0.000 3.617 162 Y HA -0.130 4.420 4.550 -0.000 0.000 0.215 162 Y C 1.599 177.450 175.900 -0.083 0.000 1.178 162 Y CA 1.004 59.107 58.100 0.004 0.000 1.517 162 Y CB -2.236 36.257 38.460 0.056 0.000 1.457 162 Y HN 1.267 nan 8.280 nan 0.000 0.615 163 G N 0.017 108.795 108.800 -0.037 0.000 2.424 163 G HA2 -0.249 3.711 3.960 0.001 0.000 0.294 163 G HA3 -0.249 3.711 3.960 0.001 0.000 0.294 163 G C 0.640 175.427 174.900 -0.189 0.000 0.939 163 G CA 1.068 46.103 45.100 -0.109 0.000 1.143 163 G HN 0.725 nan 8.290 nan 0.000 0.507 164 M N -2.492 116.925 119.600 -0.305 0.000 1.728 164 M HA 0.277 4.758 4.480 0.001 0.000 0.337 164 M C -0.539 175.300 176.300 -0.769 0.000 0.845 164 M CA 0.146 55.119 55.300 -0.544 0.000 1.132 164 M CB 0.895 33.107 32.600 -0.648 0.000 2.233 164 M HN 0.185 nan 8.290 nan 0.000 0.808 165 Y N -0.853 119.287 120.300 -0.268 0.000 2.665 165 Y HA 0.683 5.233 4.550 0.001 0.000 0.336 165 Y C -0.854 174.740 175.900 -0.511 0.000 1.085 165 Y CA -1.090 56.856 58.100 -0.256 0.000 1.096 165 Y CB 1.113 39.552 38.460 -0.034 0.000 1.301 165 Y HN -0.095 nan 8.280 nan 0.000 0.493 166 F N -0.650 119.339 119.950 0.064 0.000 2.598 166 F HA 0.731 5.259 4.527 0.002 0.000 0.327 166 F C -0.661 174.979 175.800 -0.267 0.000 1.057 166 F CA -1.210 56.708 58.000 -0.137 0.000 0.957 166 F CB 1.479 40.414 39.000 -0.109 0.000 1.278 166 F HN 0.267 nan 8.300 nan 0.000 0.484 167 C N 2.076 121.181 119.300 -0.325 0.000 2.441 167 C HA 0.621 5.081 4.460 0.001 0.000 0.318 167 C C -0.308 174.487 174.990 -0.325 0.000 1.222 167 C CA -0.953 57.807 59.018 -0.430 0.000 1.474 167 C CB 1.323 28.546 27.740 -0.863 0.000 2.125 167 C HN 0.839 nan 8.230 nan 0.000 0.479 168 M N 4.715 124.212 119.600 -0.172 0.000 2.129 168 M HA 0.394 4.875 4.480 0.001 0.000 0.348 168 M C -0.836 175.446 176.300 -0.029 0.000 1.116 168 M CA 0.341 55.577 55.300 -0.107 0.000 1.022 168 M CB 0.216 32.755 32.600 -0.101 0.000 1.599 168 M HN 0.748 nan 8.290 nan 0.000 0.449 169 N N 5.520 124.230 118.700 0.017 0.000 2.292 169 N HA 0.608 5.348 4.740 0.001 0.000 0.303 169 N C -1.527 174.101 175.510 0.195 0.000 1.140 169 N CA -0.490 52.644 53.050 0.140 0.000 0.788 169 N CB 2.464 41.071 38.487 0.199 0.000 1.361 169 N HN 0.640 nan 8.380 nan 0.000 0.489 170 I N 0.821 121.540 120.570 0.249 0.000 2.439 170 I HA 0.109 4.279 4.170 0.001 0.000 0.285 170 I C 0.513 176.755 176.117 0.209 0.000 1.021 170 I CA -0.560 60.880 61.300 0.232 0.000 1.091 170 I CB 1.851 40.071 38.000 0.367 0.000 1.242 170 I HN 0.335 nan 8.210 nan 0.000 0.439 171 S N 4.382 120.164 115.700 0.137 0.000 2.552 171 S HA 0.178 4.648 4.470 0.001 0.000 0.289 171 S C 0.378 175.029 174.600 0.085 0.000 1.304 171 S CA -0.212 58.037 58.200 0.082 0.000 1.063 171 S CB 0.385 63.611 63.200 0.043 0.000 0.848 171 S HN 0.746 nan 8.310 nan 0.000 0.499 172 S N 3.982 119.708 115.700 0.043 0.000 2.748 172 S HA 0.455 4.925 4.470 0.001 0.000 0.299 172 S C -0.160 174.438 174.600 -0.004 0.000 1.119 172 S CA -0.853 57.357 58.200 0.017 0.000 0.997 172 S CB 0.561 63.739 63.200 -0.035 0.000 1.223 172 S HN 0.896 nan 8.310 nan 0.000 0.541 173 Q N 0.011 119.797 119.800 -0.024 0.000 2.392 173 Q HA 0.442 4.783 4.340 0.001 0.000 0.262 173 Q C 0.182 176.160 176.000 -0.037 0.000 1.003 173 Q CA 0.643 56.432 55.803 -0.023 0.000 0.888 173 Q CB 0.043 28.761 28.738 -0.033 0.000 1.260 173 Q HN 1.516 nan 8.270 nan 0.000 0.435 174 G N 3.232 112.012 108.800 -0.034 0.000 3.409 174 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 174 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 174 G C -1.298 173.546 174.900 -0.093 0.000 1.017 174 G CA -0.407 44.664 45.100 -0.048 0.000 0.854 174 G HN 0.787 nan 8.290 nan 0.000 0.508 175 D N 0.816 121.165 120.400 -0.085 0.000 2.450 175 D HA 0.465 5.105 4.640 0.001 0.000 0.247 175 D C 1.440 177.496 176.300 -0.407 0.000 1.162 175 D CA 2.162 56.060 54.000 -0.170 0.000 0.879 175 D CB 0.741 41.556 40.800 0.024 0.000 1.163 175 D HN 1.755 nan 8.370 nan 0.000 0.472 176 G N 1.348 109.639 108.800 -0.847 0.000 2.176 176 G HA2 -0.095 3.866 3.960 0.001 0.000 0.232 176 G HA3 -0.095 3.866 3.960 0.001 0.000 0.232 176 G C 0.283 174.925 174.900 -0.430 0.000 0.986 176 G CA -0.031 44.489 45.100 -0.965 0.000 0.643 176 G HN 0.817 nan 8.290 nan 0.000 0.522 177 A N -0.489 122.166 122.820 -0.275 0.000 2.324 177 A HA 0.936 5.256 4.320 0.001 0.000 0.330 177 A C 0.518 178.073 177.584 -0.049 0.000 1.165 177 A CA 0.298 52.269 52.037 -0.109 0.000 0.813 177 A CB 1.268 20.223 19.000 -0.074 0.000 1.197 177 A HN 2.090 nan 8.150 nan 0.000 0.484 178 C N -0.487 118.845 119.300 0.053 0.000 3.314 178 C HA 0.854 5.314 4.460 0.001 0.000 0.344 178 C C -1.092 174.019 174.990 0.200 0.000 1.461 178 C CA -0.676 58.411 59.018 0.115 0.000 1.249 178 C CB 0.756 28.581 27.740 0.142 0.000 1.632 178 C HN 0.831 nan 8.230 nan 0.000 0.452 179 V N 1.483 121.537 119.914 0.233 0.000 2.588 179 V HA 0.662 4.782 4.120 0.001 0.000 0.304 179 V C -0.552 175.743 176.094 0.335 0.000 1.042 179 V CA -0.282 62.190 62.300 0.287 0.000 0.877 179 V CB 1.474 33.407 31.823 0.184 0.000 0.996 179 V HN 0.942 nan 8.190 nan 0.000 0.425 180 L N 5.696 127.127 121.223 0.345 0.000 2.307 180 L HA 0.615 4.955 4.340 0.001 0.000 0.282 180 L C -0.663 176.356 176.870 0.248 0.000 1.051 180 L CA 0.072 55.064 54.840 0.254 0.000 0.804 180 L CB 1.226 43.432 42.059 0.245 0.000 1.197 180 L HN 0.542 nan 8.230 nan 0.000 0.431 181 L N 6.120 127.440 121.223 0.163 0.000 2.275 181 L HA 0.490 4.830 4.340 0.001 0.000 0.288 181 L C 0.948 177.874 176.870 0.092 0.000 1.046 181 L CA -0.330 54.592 54.840 0.135 0.000 0.805 181 L CB 1.180 43.272 42.059 0.056 0.000 1.193 181 L HN 0.751 nan 8.230 nan 0.000 0.426 182 R N 2.261 122.828 120.500 0.111 0.000 2.250 182 R HA 0.437 4.777 4.340 0.001 0.000 0.194 182 R C 0.069 176.399 176.300 0.050 0.000 0.927 182 R CA 0.219 56.365 56.100 0.077 0.000 1.052 182 R CB 0.817 31.176 30.300 0.099 0.000 1.055 182 R HN 0.693 nan 8.270 nan 0.000 0.537 183 A N 0.872 123.730 122.820 0.062 0.000 2.604 183 A HA 0.646 4.966 4.320 0.001 0.000 0.295 183 A C -1.586 176.022 177.584 0.039 0.000 1.067 183 A CA -0.700 51.367 52.037 0.049 0.000 0.683 183 A CB 1.333 20.375 19.000 0.070 0.000 1.281 183 A HN 0.047 nan 8.150 nan 0.000 0.407 184 L N 0.554 121.777 121.223 0.001 0.000 2.371 184 L HA 0.586 4.926 4.340 0.001 0.000 0.262 184 L C 0.023 176.799 176.870 -0.157 0.000 1.006 184 L CA -0.634 54.166 54.840 -0.068 0.000 0.818 184 L CB 2.192 44.185 42.059 -0.111 0.000 1.354 184 L HN 0.875 nan 8.230 nan 0.000 0.415 185 E N 2.745 122.754 120.200 -0.319 0.000 2.194 185 E HA 0.296 4.646 4.350 0.001 0.000 0.284 185 E C -2.426 173.774 176.600 -0.667 0.000 1.035 185 E CA -1.798 54.110 56.400 -0.820 0.000 0.836 185 E CB 1.374 30.552 29.700 -0.869 0.000 1.070 185 E HN 0.228 nan 8.360 nan 0.000 0.401 186 P HA 0.015 nan 4.420 nan 0.000 0.271 186 P C -0.120 176.952 177.300 -0.380 0.000 1.226 186 P CA 0.314 63.161 63.100 -0.422 0.000 0.765 186 P CB 0.688 32.199 31.700 -0.315 0.000 0.835 187 L N 1.849 122.920 121.223 -0.254 0.000 2.526 187 L HA 0.286 4.626 4.340 0.001 0.000 0.210 187 L C 0.727 177.522 176.870 -0.125 0.000 1.048 187 L CA 0.623 55.350 54.840 -0.188 0.000 0.852 187 L CB 0.230 42.189 42.059 -0.166 0.000 1.128 187 L HN 0.343 nan 8.230 nan 0.000 0.482 188 E N -0.960 119.169 120.200 -0.118 0.000 2.331 188 E HA 0.446 4.797 4.350 0.001 0.000 0.275 188 E C -0.258 176.292 176.600 -0.083 0.000 0.895 188 E CA 0.088 56.437 56.400 -0.084 0.000 0.753 188 E CB 2.174 31.831 29.700 -0.072 0.000 1.216 188 E HN 0.172 nan 8.360 nan 0.000 0.434 189 G N 2.363 111.128 108.800 -0.060 0.000 2.136 189 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 189 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 189 G C 0.841 175.710 174.900 -0.051 0.000 0.989 189 G CA 0.075 45.143 45.100 -0.053 0.000 0.682 189 G HN 0.468 nan 8.290 nan 0.000 0.522 190 L N 0.065 121.258 121.223 -0.051 0.000 2.034 190 L HA -0.157 4.184 4.340 0.001 0.000 0.217 190 L C 2.749 179.605 176.870 -0.023 0.000 1.077 190 L CA 2.707 57.523 54.840 -0.040 0.000 0.769 190 L CB -0.821 41.221 42.059 -0.027 0.000 0.890 190 L HN 0.388 nan 8.230 nan 0.000 0.435 191 E N -0.718 119.472 120.200 -0.017 0.000 2.072 191 E HA -0.141 4.209 4.350 0.001 0.000 0.191 191 E C 2.111 178.704 176.600 -0.012 0.000 0.985 191 E CA 1.458 57.852 56.400 -0.010 0.000 0.801 191 E CB -0.438 29.259 29.700 -0.006 0.000 0.750 191 E HN 0.444 nan 8.360 nan 0.000 0.452 192 T N 1.338 115.880 114.554 -0.019 0.000 2.833 192 T HA -0.094 4.256 4.350 0.001 0.000 0.269 192 T C 1.978 176.664 174.700 -0.024 0.000 1.054 192 T CA 1.088 63.176 62.100 -0.020 0.000 1.135 192 T CB -0.115 68.737 68.868 -0.025 0.000 0.869 192 T HN 0.104 nan 8.240 nan 0.000 0.466 193 M N 0.105 119.686 119.600 -0.032 0.000 2.099 193 M HA 0.008 4.488 4.480 0.001 0.000 0.262 193 M C 1.599 177.890 176.300 -0.016 0.000 1.067 193 M CA 1.096 56.375 55.300 -0.034 0.000 1.124 193 M CB -0.168 32.404 32.600 -0.047 0.000 1.353 193 M HN 0.081 nan 8.290 nan 0.000 0.410 200 L N 1.449 122.672 121.223 0.001 0.000 2.127 200 L HA -0.049 4.291 4.340 0.001 0.000 0.211 200 L C 1.277 178.157 176.870 0.018 0.000 1.089 200 L CA 1.251 56.093 54.840 0.004 0.000 0.757 200 L CB -0.225 41.827 42.059 -0.011 0.000 0.899 200 L HN 0.120 nan 8.230 nan 0.000 0.434 207 R N 1.164 121.682 120.500 0.030 0.000 2.865 207 R HA 0.736 5.076 4.340 0.001 0.000 0.370 207 R C -0.174 176.151 176.300 0.042 0.000 1.168 207 R CA -0.095 56.023 56.100 0.030 0.000 1.058 207 R CB -0.444 29.870 30.300 0.025 0.000 1.419 207 R HN 0.188 nan 8.270 nan 0.000 0.580 208 V N 2.372 122.291 119.914 0.008 0.000 2.389 208 V HA 0.323 4.444 4.120 0.001 0.000 0.264 208 V C 0.473 176.574 176.094 0.011 0.000 1.049 208 V CA -0.592 61.714 62.300 0.010 0.000 0.932 208 V CB 1.003 32.831 31.823 0.009 0.000 1.011 208 V HN 0.552 nan 8.190 nan 0.000 0.475 209 L N 4.836 126.068 121.223 0.015 0.000 2.380 209 L HA 0.417 4.757 4.340 0.001 0.000 0.273 209 L C 0.767 177.652 176.870 0.024 0.000 1.138 209 L CA 0.023 54.873 54.840 0.018 0.000 0.832 209 L CB 0.198 42.270 42.059 0.021 0.000 1.124 209 L HN 0.745 nan 8.230 nan 0.000 0.454 210 K N 1.163 121.577 120.400 0.025 0.000 2.118 210 K HA 0.154 4.475 4.320 0.001 0.000 0.264 210 K C 0.619 177.258 176.600 0.066 0.000 1.000 210 K CA -0.529 55.778 56.287 0.034 0.000 0.929 210 K CB 0.360 32.868 32.500 0.013 0.000 1.021 210 K HN 0.661 nan 8.250 nan 0.000 0.463 211 D N 0.688 121.152 120.400 0.107 0.000 2.203 211 D HA -0.197 4.444 4.640 0.001 0.000 0.199 211 D C 1.661 178.140 176.300 0.300 0.000 0.997 211 D CA 1.053 55.176 54.000 0.205 0.000 0.863 211 D CB 0.233 41.219 40.800 0.310 0.000 0.928 211 D HN 0.561 nan 8.370 nan 0.000 0.458 212 R N 1.423 122.024 120.500 0.169 0.000 2.148 212 R HA -0.095 4.246 4.340 0.001 0.000 0.227 212 R C 0.922 177.281 176.300 0.099 0.000 1.103 212 R CA 0.834 56.993 56.100 0.099 0.000 0.983 212 R CB -0.125 30.123 30.300 -0.087 0.000 0.874 212 R HN 0.298 nan 8.270 nan 0.000 0.451 213 E N 0.105 120.347 120.200 0.071 0.000 2.437 213 E HA 0.063 4.414 4.350 0.001 0.000 0.189 213 E C 1.319 177.945 176.600 0.044 0.000 1.054 213 E CA -0.204 56.220 56.400 0.040 0.000 0.874 213 E CB 0.287 29.999 29.700 0.021 0.000 1.011 213 E HN 0.289 nan 8.360 nan 0.000 0.474 214 L N -0.981 120.284 121.223 0.071 0.000 2.189 214 L HA 0.028 4.369 4.340 0.001 0.000 0.199 214 L C 1.498 178.378 176.870 0.017 0.000 1.074 214 L CA 0.648 55.511 54.840 0.038 0.000 0.783 214 L CB 0.232 42.310 42.059 0.033 0.000 0.955 214 L HN 0.229 nan 8.230 nan 0.000 0.460 215 C N -0.695 118.626 119.300 0.035 0.000 3.240 215 C HA 0.139 4.599 4.460 0.001 0.000 0.271 215 C C 1.529 176.540 174.990 0.035 0.000 1.534 215 C CA -0.684 58.338 59.018 0.007 0.000 1.796 215 C CB -0.735 26.983 27.740 -0.035 0.000 2.892 215 C HN 0.433 nan 8.230 nan 0.000 0.566 216 S N 1.076 116.812 115.700 0.061 0.000 4.085 216 S HA 0.520 4.990 4.470 0.001 0.000 0.189 216 S C 0.322 174.924 174.600 0.003 0.000 1.392 216 S CA 0.380 58.611 58.200 0.052 0.000 0.972 216 S CB -0.405 62.826 63.200 0.051 0.000 1.482 216 S HN 0.880 nan 8.310 nan 0.000 0.446 217 G N 2.308 111.105 108.800 -0.005 0.000 2.378 217 G HA2 0.357 4.317 3.960 0.001 0.000 0.302 217 G HA3 0.357 4.317 3.960 0.001 0.000 0.302 217 G C -2.607 172.273 174.900 -0.033 0.000 1.669 217 G CA -0.793 44.289 45.100 -0.030 0.000 0.920 217 G HN 0.026 nan 8.290 nan 0.000 0.697 218 P HA -0.106 nan 4.420 nan 0.000 0.216 218 P C 1.520 178.789 177.300 -0.051 0.000 1.150 218 P CA 1.735 64.816 63.100 -0.031 0.000 0.843 218 P CB 0.335 32.023 31.700 -0.019 0.000 0.787 219 S N -0.432 115.220 115.700 -0.079 0.000 2.456 219 S HA 0.055 4.525 4.470 0.001 0.000 0.224 219 S C 1.832 176.407 174.600 -0.042 0.000 1.035 219 S CA 0.476 58.642 58.200 -0.057 0.000 0.940 219 S CB -0.292 62.795 63.200 -0.188 0.000 0.799 219 S HN 0.238 nan 8.310 nan 0.000 0.508 220 K N 1.555 121.905 120.400 -0.085 0.000 2.063 220 K HA -0.128 4.192 4.320 0.001 0.000 0.208 220 K C 2.087 178.670 176.600 -0.028 0.000 1.048 220 K CA 1.519 57.778 56.287 -0.046 0.000 0.928 220 K CB -0.582 31.890 32.500 -0.046 0.000 0.713 220 K HN 0.346 nan 8.250 nan 0.000 0.442 221 L N -0.606 120.592 121.223 -0.042 0.000 2.093 221 L HA -0.059 4.281 4.340 0.001 0.000 0.208 221 L C 2.213 179.031 176.870 -0.086 0.000 1.085 221 L CA 1.424 56.227 54.840 -0.063 0.000 0.755 221 L CB -1.260 40.760 42.059 -0.067 0.000 0.904 221 L HN 0.028 nan 8.230 nan 0.000 0.435 222 C N -0.183 119.076 119.300 -0.070 0.000 2.413 222 C HA -0.150 4.311 4.460 0.001 0.000 0.277 222 C C 2.911 177.842 174.990 -0.099 0.000 1.265 222 C CA 1.254 60.209 59.018 -0.106 0.000 1.752 222 C CB -0.899 26.823 27.740 -0.029 0.000 1.998 222 C HN 0.679 nan 8.230 nan 0.000 0.489 223 Q N 0.095 119.891 119.800 -0.007 0.000 2.046 223 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 223 Q C 2.491 178.469 176.000 -0.037 0.000 0.975 223 Q CA 1.639 57.450 55.803 0.014 0.000 0.836 223 Q CB -0.321 28.464 28.738 0.078 0.000 0.896 223 Q HN 0.726 nan 8.270 nan 0.000 0.428 224 A N 0.549 123.341 122.820 -0.047 0.000 2.019 224 A HA -0.111 4.209 4.320 0.001 0.000 0.219 224 A C 1.627 179.152 177.584 -0.097 0.000 1.164 224 A CA 1.055 53.055 52.037 -0.061 0.000 0.644 224 A CB -0.223 18.741 19.000 -0.059 0.000 0.805 224 A HN 0.308 nan 8.150 nan 0.000 0.449 225 L N -2.105 119.034 121.223 -0.140 0.000 2.857 225 L HA 0.382 4.722 4.340 0.001 0.000 0.249 225 L C 1.084 177.819 176.870 -0.224 0.000 1.172 225 L CA 0.235 54.963 54.840 -0.187 0.000 0.980 225 L CB -0.372 41.544 42.059 -0.237 0.000 1.299 225 L HN 0.440 nan 8.230 nan 0.000 0.535 226 A N 1.219 123.931 122.820 -0.180 0.000 2.687 226 A HA -0.199 4.122 4.320 0.001 0.000 0.299 226 A C 0.239 177.622 177.584 -0.336 0.000 1.497 226 A CA 0.605 52.535 52.037 -0.178 0.000 0.751 226 A CB -1.973 16.975 19.000 -0.087 0.000 1.048 226 A HN 0.270 nan 8.150 nan 0.000 0.464 227 I N 1.032 121.318 120.570 -0.472 0.000 2.488 227 I HA 0.502 4.672 4.170 0.001 0.000 0.299 227 I C 0.661 176.389 176.117 -0.648 0.000 0.984 227 I CA 0.109 60.960 61.300 -0.750 0.000 1.250 227 I CB 1.165 38.781 38.000 -0.641 0.000 1.389 227 I HN 0.833 nan 8.210 nan 0.000 0.488 228 N N 3.016 121.400 118.700 -0.527 0.000 3.308 228 N HA 0.144 4.885 4.740 0.001 0.000 0.276 228 N C 0.056 175.413 175.510 -0.255 0.000 1.533 228 N CA -0.676 51.804 53.050 -0.949 0.000 0.878 228 N CB 1.254 39.158 38.487 -0.972 0.000 1.566 228 N HN 0.127 nan 8.380 nan 0.000 0.546 229 K N 0.663 121.017 120.400 -0.076 0.000 2.366 229 K HA -0.133 4.187 4.320 0.001 0.000 0.202 229 K C 1.773 178.454 176.600 0.135 0.000 1.045 229 K CA 2.169 58.575 56.287 0.198 0.000 0.934 229 K CB -0.470 32.220 32.500 0.317 0.000 0.746 229 K HN 0.563 nan 8.250 nan 0.000 0.470 230 S N -1.252 114.507 115.700 0.098 0.000 2.489 230 S HA -0.035 4.436 4.470 0.001 0.000 0.228 230 S C 1.476 176.054 174.600 -0.037 0.000 0.995 230 S CA 0.262 58.474 58.200 0.020 0.000 0.934 230 S CB -0.396 62.773 63.200 -0.053 0.000 0.771 230 S HN 0.240 nan 8.310 nan 0.000 0.522 231 F N 1.979 121.903 119.950 -0.043 0.000 2.776 231 F HA 0.356 4.883 4.527 0.000 0.000 0.300 231 F C 0.916 176.726 175.800 0.017 0.000 1.116 231 F CA -0.964 57.022 58.000 -0.024 0.000 1.375 231 F CB -0.463 38.502 39.000 -0.058 0.000 1.109 231 F HN 0.216 nan 8.300 nan 0.000 0.585 232 D N 0.727 121.247 120.400 0.200 0.000 2.488 232 D HA -0.031 4.610 4.640 0.001 0.000 0.238 232 D C 0.499 176.893 176.300 0.156 0.000 1.138 232 D CA 0.898 55.016 54.000 0.196 0.000 0.873 232 D CB 0.361 41.293 40.800 0.219 0.000 1.183 232 D HN 0.253 nan 8.370 nan 0.000 0.458 233 Q N -0.149 119.755 119.800 0.173 0.000 2.460 233 Q HA -0.248 4.093 4.340 0.001 0.000 0.248 233 Q C -0.247 175.803 176.000 0.083 0.000 0.847 233 Q CA 0.727 56.605 55.803 0.124 0.000 1.214 233 Q CB -0.954 27.848 28.738 0.106 0.000 1.523 233 Q HN 0.604 nan 8.270 nan 0.000 0.602 234 R N 0.505 121.056 120.500 0.085 0.000 2.549 234 R HA 0.351 4.691 4.340 0.001 0.000 0.259 234 R C -0.119 176.213 176.300 0.052 0.000 1.095 234 R CA -0.817 55.318 56.100 0.058 0.000 1.148 234 R CB 0.528 30.861 30.300 0.055 0.000 1.181 234 R HN -0.041 nan 8.270 nan 0.000 0.571 235 D N 1.747 122.172 120.400 0.041 0.000 2.359 235 D HA 0.018 4.658 4.640 0.001 0.000 0.230 235 D C 0.823 177.125 176.300 0.004 0.000 1.118 235 D CA -0.225 53.783 54.000 0.013 0.000 0.844 235 D CB 1.085 41.904 40.800 0.032 0.000 1.059 235 D HN 0.282 nan 8.370 nan 0.000 0.493 236 L N 3.358 124.520 121.223 -0.102 0.000 2.642 236 L HA -0.053 4.287 4.340 0.001 0.000 0.236 236 L C 1.151 178.018 176.870 -0.005 0.000 1.169 236 L CA 1.129 55.905 54.840 -0.107 0.000 0.851 236 L CB -0.533 41.324 42.059 -0.337 0.000 0.968 236 L HN 0.463 nan 8.230 nan 0.000 0.453 237 A N -1.633 121.199 122.820 0.020 0.000 2.229 237 A HA 0.137 4.458 4.320 0.001 0.000 0.211 237 A C 0.853 178.509 177.584 0.120 0.000 1.193 237 A CA -0.033 52.101 52.037 0.161 0.000 0.879 237 A CB 0.314 19.461 19.000 0.245 0.000 0.911 237 A HN 0.413 nan 8.150 nan 0.000 0.492 238 Q N 1.073 120.938 119.800 0.109 0.000 3.122 238 Q HA 0.304 4.644 4.340 0.001 0.000 0.282 238 Q C -1.843 174.240 176.000 0.137 0.000 0.947 238 Q CA 0.007 55.882 55.803 0.120 0.000 0.812 238 Q CB 0.905 29.694 28.738 0.085 0.000 1.333 238 Q HN 0.529 nan 8.270 nan 0.000 0.430 239 D N 0.589 121.121 120.400 0.220 0.000 2.977 239 D HA 0.119 4.760 4.640 0.001 0.000 0.220 239 D C 0.156 176.667 176.300 0.350 0.000 1.267 239 D CA -0.231 53.898 54.000 0.215 0.000 0.884 239 D CB 1.576 42.488 40.800 0.187 0.000 1.667 239 D HN -0.021 nan 8.370 nan 0.000 0.536 240 E N 1.597 121.922 120.200 0.208 0.000 2.427 240 E HA 0.024 4.374 4.350 0.001 0.000 0.196 240 E C 1.232 178.039 176.600 0.344 0.000 1.028 240 E CA 0.360 56.861 56.400 0.169 0.000 0.864 240 E CB 0.395 30.089 29.700 -0.010 0.000 0.813 240 E HN 0.496 nan 8.360 nan 0.000 0.514 241 A N 0.763 123.773 122.820 0.317 0.000 2.063 241 A HA 0.156 4.476 4.320 0.001 0.000 0.211 241 A C 1.066 178.850 177.584 0.333 0.000 1.177 241 A CA 0.465 52.691 52.037 0.315 0.000 0.759 241 A CB 0.415 19.550 19.000 0.224 0.000 0.857 241 A HN 0.069 nan 8.150 nan 0.000 0.468 242 V N -4.349 115.792 119.914 0.378 0.000 2.888 242 V HA 0.833 4.953 4.120 0.001 0.000 0.309 242 V C -1.019 175.272 176.094 0.327 0.000 1.114 242 V CA -0.839 61.565 62.300 0.173 0.000 0.940 242 V CB 0.696 32.601 31.823 0.136 0.000 1.021 242 V HN 0.930 nan 8.190 nan 0.000 0.426 243 W N 3.057 124.370 121.300 0.022 0.000 2.937 243 W HA 0.843 5.504 4.660 0.001 0.000 0.360 243 W C -2.694 173.807 176.519 -0.030 0.000 1.215 243 W CA -1.191 56.145 57.345 -0.016 0.000 1.183 243 W CB 1.289 30.682 29.460 -0.112 0.000 1.458 243 W HN 0.720 nan 8.180 nan 0.000 0.574 244 L N 2.351 123.741 121.223 0.278 0.000 2.333 244 L HA 0.552 4.893 4.340 0.001 0.000 0.280 244 L C -0.283 176.653 176.870 0.110 0.000 1.004 244 L CA -0.533 54.363 54.840 0.093 0.000 0.820 244 L CB 1.518 43.646 42.059 0.114 0.000 1.247 244 L HN 0.606 nan 8.230 nan 0.000 0.416 245 E N 3.627 123.844 120.200 0.029 0.000 2.281 245 E HA 0.705 5.055 4.350 0.001 0.000 0.257 245 E C -0.747 175.806 176.600 -0.079 0.000 0.971 245 E CA -1.092 55.323 56.400 0.026 0.000 0.839 245 E CB 1.775 31.536 29.700 0.102 0.000 1.238 245 E HN 0.524 nan 8.360 nan 0.000 0.412 256 V N 2.498 122.419 119.914 0.012 0.000 2.435 256 V HA 0.503 4.624 4.120 0.001 0.000 0.290 256 V C 0.058 176.112 176.094 -0.067 0.000 1.030 256 V CA -0.594 61.705 62.300 -0.001 0.000 0.881 256 V CB 1.780 33.624 31.823 0.034 0.000 0.983 256 V HN 0.694 nan 8.190 nan 0.000 0.445 257 V N 4.826 124.594 119.914 -0.242 0.000 2.333 257 V HA 0.577 4.697 4.120 0.001 0.000 0.274 257 V C 0.615 176.468 176.094 -0.402 0.000 1.028 257 V CA -0.504 61.560 62.300 -0.393 0.000 0.851 257 V CB 1.288 32.669 31.823 -0.736 0.000 1.000 257 V HN 0.971 nan 8.190 nan 0.000 0.456 258 A N 4.659 127.372 122.820 -0.179 0.000 2.366 258 A HA 0.883 5.203 4.320 0.001 0.000 0.272 258 A C 0.361 177.784 177.584 -0.267 0.000 1.135 258 A CA 0.449 52.345 52.037 -0.235 0.000 0.804 258 A CB 0.733 19.694 19.000 -0.065 0.000 1.064 258 A HN 1.275 nan 8.150 nan 0.000 0.499 259 A N 1.323 123.953 122.820 -0.316 0.000 2.566 259 A HA 0.914 5.234 4.320 0.001 0.000 0.291 259 A C 0.005 177.485 177.584 -0.174 0.000 1.278 259 A CA -0.089 51.849 52.037 -0.165 0.000 0.711 259 A CB 0.269 19.253 19.000 -0.027 0.000 1.332 259 A HN 2.222 nan 8.150 nan 0.000 0.478 260 A N -0.000 122.767 122.820 -0.088 0.000 2.310 260 A HA 0.657 4.978 4.320 0.001 0.000 0.299 260 A C 0.143 177.694 177.584 -0.055 0.000 1.147 260 A CA -0.489 51.499 52.037 -0.081 0.000 0.818 260 A CB 0.119 19.091 19.000 -0.046 0.000 1.096 260 A HN 0.710 nan 8.150 nan 0.000 0.495 261 R N 0.454 120.916 120.500 -0.063 0.000 2.694 261 R HA 0.362 4.702 4.340 0.001 0.000 0.268 261 R C -0.329 175.989 176.300 0.029 0.000 1.061 261 R CA -0.253 55.838 56.100 -0.015 0.000 1.133 261 R CB 0.315 30.601 30.300 -0.023 0.000 1.020 261 R HN 0.434 nan 8.270 nan 0.000 0.475 262 V N 1.733 121.686 119.914 0.064 0.000 2.649 262 V HA 0.309 4.429 4.120 0.001 0.000 0.292 262 V C 1.179 177.329 176.094 0.094 0.000 1.055 262 V CA 0.352 62.692 62.300 0.067 0.000 1.023 262 V CB 1.214 33.076 31.823 0.066 0.000 0.992 262 V HN 0.988 nan 8.190 nan 0.000 0.480 263 G N 3.537 112.388 108.800 0.084 0.000 2.350 263 G HA2 -0.119 3.842 3.960 0.001 0.000 0.298 263 G HA3 -0.119 3.842 3.960 0.001 0.000 0.298 263 G C 0.116 175.070 174.900 0.090 0.000 1.037 263 G CA 0.496 45.666 45.100 0.117 0.000 1.074 263 G HN 1.859 nan 8.290 nan 0.000 0.511 264 V N -3.069 116.825 119.914 -0.032 0.000 3.047 264 V HA 0.660 4.780 4.120 0.001 0.000 0.374 264 V C 1.724 177.610 176.094 -0.347 0.000 1.399 264 V CA 0.857 62.975 62.300 -0.303 0.000 1.251 264 V CB 0.063 31.802 31.823 -0.140 0.000 1.228 264 V HN 0.927 nan 8.190 nan 0.000 0.589 265 G N 1.990 110.704 108.800 -0.143 0.000 2.475 265 G HA2 -0.297 3.663 3.960 0.001 0.000 0.220 265 G HA3 -0.297 3.663 3.960 0.001 0.000 0.220 265 G C 1.127 176.005 174.900 -0.036 0.000 1.125 265 G CA 1.724 46.794 45.100 -0.049 0.000 0.755 265 G HN 1.051 nan 8.290 nan 0.000 0.565 266 H N -0.636 118.488 119.070 0.089 0.000 2.567 266 H HA 0.474 5.030 4.556 0.001 0.000 0.276 266 H C 1.983 177.369 175.328 0.096 0.000 1.016 266 H CA 0.543 56.641 56.048 0.084 0.000 1.186 266 H CB -0.311 29.498 29.762 0.079 0.000 1.351 266 H HN 0.257 nan 8.280 nan 0.000 0.605 267 A N 0.393 123.150 122.820 -0.105 0.000 2.251 267 A HA 0.468 4.789 4.320 0.001 0.000 0.209 267 A C 2.028 179.711 177.584 0.165 0.000 1.187 267 A CA 0.501 52.583 52.037 0.075 0.000 0.823 267 A CB -0.908 18.104 19.000 0.020 0.000 0.846 267 A HN 0.871 nan 8.150 nan 0.000 0.486 268 G N 0.052 108.923 108.800 0.119 0.000 2.596 268 G HA2 -0.434 3.527 3.960 0.001 0.000 0.304 268 G HA3 -0.434 3.527 3.960 0.001 0.000 0.304 268 G C 0.823 175.786 174.900 0.104 0.000 1.189 268 G CA 0.786 45.956 45.100 0.117 0.000 0.986 268 G HN 0.372 nan 8.290 nan 0.000 0.548 269 E N 0.287 120.552 120.200 0.109 0.000 2.204 269 E HA -0.023 4.327 4.350 0.001 0.000 0.195 269 E C 2.085 178.638 176.600 -0.078 0.000 0.990 269 E CA 1.842 58.233 56.400 -0.015 0.000 0.821 269 E CB -0.223 29.424 29.700 -0.090 0.000 0.750 269 E HN 0.560 nan 8.360 nan 0.000 0.477 270 W N -0.523 120.766 121.300 -0.018 0.000 3.256 270 W HA 0.324 4.985 4.660 0.000 0.000 0.269 270 W C 1.863 178.346 176.519 -0.059 0.000 1.310 270 W CA 0.352 57.676 57.345 -0.035 0.000 1.673 270 W CB -0.183 29.265 29.460 -0.021 0.000 1.115 270 W HN 0.034 nan 8.180 nan 0.000 0.686 271 A N 0.506 123.399 122.820 0.122 0.000 2.070 271 A HA -0.099 4.222 4.320 0.001 0.000 0.220 271 A C 2.000 179.585 177.584 0.002 0.000 1.159 271 A CA 1.184 53.242 52.037 0.035 0.000 0.656 271 A CB -0.263 18.741 19.000 0.007 0.000 0.800 271 A HN 0.330 nan 8.150 nan 0.000 0.453 272 R N -0.933 119.558 120.500 -0.015 0.000 2.404 272 R HA 0.102 4.442 4.340 0.001 0.000 0.237 272 R C -0.290 175.969 176.300 -0.068 0.000 0.907 272 R CA -0.360 55.714 56.100 -0.043 0.000 1.063 272 R CB 0.295 30.566 30.300 -0.048 0.000 1.134 272 R HN 0.123 nan 8.270 nan 0.000 0.529 273 K N 3.072 123.432 120.400 -0.068 0.000 2.504 273 K HA -0.021 4.299 4.320 0.001 0.000 0.278 273 K C -2.160 174.379 176.600 -0.103 0.000 1.025 273 K CA -0.781 55.452 56.287 -0.090 0.000 1.093 273 K CB 0.207 32.685 32.500 -0.037 0.000 0.873 273 K HN 0.073 nan 8.250 nan 0.000 0.483 274 P HA 0.042 nan 4.420 nan 0.000 0.252 274 P C -0.143 176.965 177.300 -0.320 0.000 1.694 274 P CA 0.242 63.223 63.100 -0.198 0.000 1.163 274 P CB -0.051 31.564 31.700 -0.142 0.000 1.934 275 L N 1.276 122.275 121.223 -0.374 0.000 2.959 275 L HA 0.317 4.657 4.340 0.001 0.000 0.259 275 L C 1.237 177.689 176.870 -0.696 0.000 1.185 275 L CA -0.203 54.380 54.840 -0.430 0.000 0.998 275 L CB 0.252 42.208 42.059 -0.171 0.000 1.337 275 L HN 0.159 nan 8.230 nan 0.000 0.555 276 R N 0.746 120.760 120.500 -0.811 0.000 2.460 276 R HA 0.605 4.946 4.340 0.001 0.000 0.303 276 R C -1.563 174.238 176.300 -0.830 0.000 0.968 276 R CA -0.329 55.467 56.100 -0.507 0.000 0.889 276 R CB 1.110 31.305 30.300 -0.175 0.000 1.123 276 R HN -0.170 nan 8.270 nan 0.000 0.455 277 F N 4.428 124.424 119.950 0.076 0.000 2.569 277 F HA 0.459 4.986 4.527 0.001 0.000 0.312 277 F C -0.867 175.016 175.800 0.139 0.000 1.109 277 F CA -0.793 57.220 58.000 0.022 0.000 0.919 277 F CB 1.659 40.664 39.000 0.007 0.000 1.211 277 F HN 0.501 nan 8.300 nan 0.000 0.446 278 Y N -1.038 119.391 120.300 0.215 0.000 2.609 278 Y HA 0.741 5.292 4.550 0.001 0.000 0.336 278 Y C -1.621 174.359 175.900 0.132 0.000 1.129 278 Y CA -2.079 56.115 58.100 0.157 0.000 1.040 278 Y CB 0.403 38.930 38.460 0.111 0.000 1.310 278 Y HN 0.316 nan 8.280 nan 0.000 0.460 279 V N 3.891 124.042 119.914 0.395 0.000 2.446 279 V HA 0.169 4.290 4.120 0.001 0.000 0.276 279 V C 0.793 177.092 176.094 0.341 0.000 1.030 279 V CA -0.246 62.217 62.300 0.271 0.000 1.033 279 V CB 0.044 31.999 31.823 0.220 0.000 0.993 279 V HN 0.829 nan 8.190 nan 0.000 0.477 280 R N 4.295 124.920 120.500 0.208 0.000 2.638 280 R HA 0.203 4.543 4.340 0.001 0.000 0.268 280 R C 1.254 177.660 176.300 0.176 0.000 1.006 280 R CA 0.997 57.216 56.100 0.199 0.000 1.088 280 R CB 0.037 30.390 30.300 0.088 0.000 0.950 280 R HN 1.132 nan 8.270 nan 0.000 0.419 281 G N 2.546 111.447 108.800 0.167 0.000 2.233 281 G HA2 -0.326 3.635 3.960 0.001 0.000 0.270 281 G HA3 -0.326 3.635 3.960 0.001 0.000 0.270 281 G C -0.026 174.916 174.900 0.071 0.000 1.011 281 G CA 0.761 45.916 45.100 0.092 0.000 0.762 281 G HN 0.668 nan 8.290 nan 0.000 0.511 282 S N 0.652 116.413 115.700 0.102 0.000 2.489 282 S HA 0.586 5.057 4.470 0.001 0.000 0.277 282 S C -0.113 174.456 174.600 -0.051 0.000 1.230 282 S CA -0.736 57.519 58.200 0.092 0.000 1.053 282 S CB 1.404 64.727 63.200 0.203 0.000 0.955 282 S HN 0.201 nan 8.310 nan 0.000 0.488 283 P HA 0.099 nan 4.420 nan 0.000 0.245 283 P C 0.042 177.009 177.300 -0.556 0.000 1.212 283 P CA 0.354 63.188 63.100 -0.444 0.000 0.774 283 P CB -0.072 31.255 31.700 -0.621 0.000 0.999 284 W N -0.359 120.921 121.300 -0.033 0.000 3.013 284 W HA 0.137 4.797 4.660 0.000 0.000 0.280 284 W C 0.804 177.289 176.519 -0.058 0.000 1.249 284 W CA -0.283 57.040 57.345 -0.036 0.000 1.577 284 W CB -0.508 28.941 29.460 -0.018 0.000 1.057 284 W HN -0.370 nan 8.180 nan 0.000 0.613 285 V N 2.213 122.167 119.914 0.067 0.000 2.872 285 V HA -0.116 4.004 4.120 0.001 0.000 0.307 285 V C 1.578 177.618 176.094 -0.091 0.000 1.072 285 V CA 1.098 63.362 62.300 -0.061 0.000 1.148 285 V CB 1.105 32.735 31.823 -0.321 0.000 0.954 285 V HN 0.247 nan 8.190 nan 0.000 0.490 286 S N 2.467 118.120 115.700 -0.079 0.000 2.395 286 S HA 0.044 4.515 4.470 0.001 0.000 0.225 286 S C 0.398 174.939 174.600 -0.099 0.000 1.027 286 S CA 0.354 58.515 58.200 -0.064 0.000 0.965 286 S CB 0.120 63.302 63.200 -0.030 0.000 0.812 286 S HN 0.535 nan 8.310 nan 0.000 0.482 287 V N 3.311 123.137 119.914 -0.147 0.000 2.532 287 V HA 0.470 4.590 4.120 0.001 0.000 0.294 287 V C -0.120 175.850 176.094 -0.208 0.000 1.036 287 V CA -1.042 61.180 62.300 -0.130 0.000 0.876 287 V CB 1.493 33.279 31.823 -0.061 0.000 1.012 287 V HN 0.420 nan 8.190 nan 0.000 0.432 288 V N 0.334 120.136 119.914 -0.187 0.000 3.051 288 V HA 0.590 4.711 4.120 0.001 0.000 0.306 288 V C -0.020 176.069 176.094 -0.007 0.000 1.083 288 V CA -0.048 62.154 62.300 -0.164 0.000 1.104 288 V CB 1.523 33.289 31.823 -0.094 0.000 1.027 288 V HN 0.885 nan 8.190 nan 0.000 0.483 289 D N 1.635 122.109 120.400 0.123 0.000 2.363 289 D HA 0.294 4.934 4.640 0.001 0.000 0.258 289 D C 1.036 177.395 176.300 0.098 0.000 1.259 289 D CA -0.594 53.474 54.000 0.113 0.000 0.921 289 D CB 1.117 42.009 40.800 0.153 0.000 1.201 289 D HN 0.513 nan 8.370 nan 0.000 0.524 290 R N 1.936 122.470 120.500 0.056 0.000 2.103 290 R HA -0.177 4.163 4.340 0.001 0.000 0.234 290 R C 2.210 178.528 176.300 0.030 0.000 1.132 290 R CA 1.688 57.812 56.100 0.041 0.000 0.925 290 R CB -1.583 28.730 30.300 0.021 0.000 0.842 290 R HN 0.460 nan 8.270 nan 0.000 0.430 291 V N 1.077 121.002 119.914 0.019 0.000 2.439 291 V HA -0.251 3.869 4.120 0.001 0.000 0.253 291 V C 2.378 178.475 176.094 0.004 0.000 1.074 291 V CA 3.159 65.464 62.300 0.008 0.000 1.076 291 V CB -0.964 30.860 31.823 0.002 0.000 0.664 291 V HN 0.373 nan 8.190 nan 0.000 0.461 292 A N -1.031 121.796 122.820 0.012 0.000 1.975 292 A HA -0.036 4.284 4.320 0.001 0.000 0.215 292 A C 2.115 179.693 177.584 -0.010 0.000 1.170 292 A CA 1.204 53.236 52.037 -0.008 0.000 0.656 292 A CB -0.280 18.712 19.000 -0.013 0.000 0.821 292 A HN 0.704 nan 8.150 nan 0.000 0.449 293 E N -0.480 119.735 120.200 0.024 0.000 2.016 293 E HA -0.086 4.265 4.350 0.001 0.000 0.190 293 E C 1.816 178.423 176.600 0.012 0.000 0.985 293 E CA 1.132 57.547 56.400 0.026 0.000 0.802 293 E CB -0.233 29.511 29.700 0.073 0.000 0.762 293 E HN 0.614 nan 8.360 nan 0.000 0.448 294 Q N 1.981 121.790 119.800 0.015 0.000 3.179 294 Q HA 0.056 4.396 4.340 0.001 0.000 0.328 294 Q C -0.485 175.515 176.000 -0.000 0.000 1.336 294 Q CA 0.438 56.245 55.803 0.007 0.000 0.939 294 Q CB -0.487 28.256 28.738 0.008 0.000 1.658 294 Q HN 0.150 nan 8.270 nan 0.000 0.486 295 D N 0.000 120.397 120.400 -0.006 0.000 6.856 295 D HA 0.000 4.640 4.640 0.001 0.000 0.175 295 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 295 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 295 D HN 0.000 nan 8.370 nan 0.000 0.683