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 1kyt_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXIRLAAIDV DGNLTDRDRL ISTKAIESIR SAEKKGLTVS LLSGNVIPVV DATA SEQUENCE YALKIFLGIN GPVFGENGGI XFDNDGSIKK FFSNEGTNKF LEEXSKRTSX DATA SEQUENCE RSILTNRWRE ASTGFDIDPE DVDYVRKEAE SRGFVIFYSG YSWHLXNRGE DATA SEQUENCE DKAFAVNKLK EXYSLEYDEI LVIGDSNNDX PXFQLPVRKA CPANATDNIK DATA SEQUENCE AVSDFVSDYS YGEEIGQIFK HFEL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.323 175.328 -0.009 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 0 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 3 R N 3.310 123.734 120.500 -0.126 0.000 2.316 3 R HA 0.439 4.770 4.340 -0.015 0.000 0.201 3 R C -0.102 176.085 176.300 -0.188 0.000 0.888 3 R CA 0.110 56.126 56.100 -0.141 0.000 1.041 3 R CB 1.817 32.038 30.300 -0.130 0.000 1.115 3 R HN 0.496 nan 8.270 nan 0.000 0.559 4 L N 0.150 121.263 121.223 -0.183 0.000 2.482 4 L HA 0.636 4.967 4.340 -0.015 0.000 0.263 4 L C -1.882 174.914 176.870 -0.124 0.000 0.957 4 L CA -0.732 53.991 54.840 -0.194 0.000 0.836 4 L CB 2.150 44.053 42.059 -0.261 0.000 1.324 4 L HN -0.078 nan 8.230 nan 0.000 0.406 5 A N 3.777 126.552 122.820 -0.075 0.000 2.318 5 A HA 0.871 5.182 4.320 -0.015 0.000 0.317 5 A C -0.593 177.017 177.584 0.043 0.000 1.159 5 A CA -0.172 51.873 52.037 0.013 0.000 0.799 5 A CB 1.385 20.468 19.000 0.138 0.000 1.194 5 A HN 0.899 nan 8.150 nan 0.000 0.479 6 A N 3.352 126.190 122.820 0.030 0.000 2.249 6 A HA 0.695 5.006 4.320 -0.015 0.000 0.314 6 A C -0.476 177.147 177.584 0.065 0.000 1.290 6 A CA -0.289 51.780 52.037 0.052 0.000 0.893 6 A CB -0.086 18.918 19.000 0.007 0.000 1.165 6 A HN 0.737 nan 8.150 nan 0.000 0.530 7 I N 2.148 122.782 120.570 0.106 0.000 2.389 7 I HA 0.211 4.372 4.170 -0.015 0.000 0.288 7 I C -0.572 175.611 176.117 0.110 0.000 0.999 7 I CA -0.661 60.704 61.300 0.108 0.000 1.129 7 I CB 2.000 40.075 38.000 0.125 0.000 1.288 7 I HN 0.734 nan 8.210 nan 0.000 0.444 8 D N 5.031 125.490 120.400 0.100 0.000 2.348 8 D HA 0.185 4.816 4.640 -0.015 0.000 0.253 8 D C 0.849 177.205 176.300 0.093 0.000 1.161 8 D CA -0.312 53.746 54.000 0.097 0.000 0.876 8 D CB 1.595 42.448 40.800 0.088 0.000 1.160 8 D HN 0.273 nan 8.370 nan 0.000 0.459 9 V N 3.069 123.045 119.914 0.104 0.000 2.220 9 V HA -0.195 3.916 4.120 -0.015 0.000 0.246 9 V C 0.934 177.082 176.094 0.089 0.000 1.049 9 V CA 1.671 64.033 62.300 0.104 0.000 1.003 9 V CB -0.731 31.167 31.823 0.125 0.000 0.634 9 V HN 0.733 nan 8.190 nan 0.000 0.444 10 D N -0.607 119.846 120.400 0.088 0.000 2.434 10 D HA 0.380 5.011 4.640 -0.015 0.000 0.252 10 D C 1.051 177.371 176.300 0.034 0.000 1.185 10 D CA 1.283 55.319 54.000 0.061 0.000 0.886 10 D CB 0.563 41.389 40.800 0.043 0.000 1.148 10 D HN 0.505 nan 8.370 nan 0.000 0.483 11 G N 3.825 112.643 108.800 0.030 0.000 2.225 11 G HA2 -0.315 3.636 3.960 -0.015 0.000 0.254 11 G HA3 -0.315 3.636 3.960 -0.015 0.000 0.254 11 G C 1.067 175.960 174.900 -0.011 0.000 0.988 11 G CA 0.349 45.451 45.100 0.002 0.000 0.625 11 G HN 0.589 nan 8.290 nan 0.000 0.527 12 N N -0.599 118.112 118.700 0.019 0.000 2.503 12 N HA 0.239 4.970 4.740 -0.015 0.000 0.210 12 N C 1.848 177.376 175.510 0.031 0.000 1.077 12 N CA 0.547 53.606 53.050 0.016 0.000 0.855 12 N CB 0.255 38.764 38.487 0.036 0.000 1.323 12 N HN 0.384 nan 8.380 nan 0.000 0.452 13 L N 1.363 122.618 121.223 0.053 0.000 2.664 13 L HA 0.174 4.505 4.340 -0.015 0.000 0.233 13 L C 0.519 177.434 176.870 0.075 0.000 1.113 13 L CA 0.213 55.089 54.840 0.061 0.000 0.896 13 L CB 0.262 42.363 42.059 0.071 0.000 1.163 13 L HN 0.084 nan 8.230 nan 0.000 0.497 14 T N -2.984 111.623 114.554 0.088 0.000 2.934 14 T HA 0.426 4.767 4.350 -0.015 0.000 0.283 14 T C -0.258 174.540 174.700 0.164 0.000 1.005 14 T CA -0.888 61.276 62.100 0.107 0.000 1.041 14 T CB 2.117 71.044 68.868 0.099 0.000 1.042 14 T HN 0.069 nan 8.240 nan 0.000 0.505 15 D N 1.025 121.512 120.400 0.144 0.000 2.530 15 D HA 0.321 4.952 4.640 -0.015 0.000 0.282 15 D C 1.215 177.557 176.300 0.070 0.000 1.204 15 D CA -0.941 53.156 54.000 0.162 0.000 1.093 15 D CB 0.324 41.143 40.800 0.032 0.000 1.154 15 D HN 0.313 nan 8.370 nan 0.000 0.593 16 R N -0.478 119.838 120.500 -0.307 0.000 2.200 16 R HA 0.016 4.347 4.340 -0.015 0.000 0.234 16 R C 0.334 176.555 176.300 -0.132 0.000 1.127 16 R CA 1.342 57.196 56.100 -0.410 0.000 0.989 16 R CB -0.532 29.446 30.300 -0.537 0.000 0.869 16 R HN 0.480 nan 8.270 nan 0.000 0.459 17 D N 0.080 120.437 120.400 -0.072 0.000 2.424 17 D HA 0.130 4.762 4.640 -0.015 0.000 0.220 17 D C -0.038 176.269 176.300 0.011 0.000 1.150 17 D CA -0.173 53.810 54.000 -0.028 0.000 0.831 17 D CB 0.520 41.304 40.800 -0.027 0.000 0.981 17 D HN -0.056 nan 8.370 nan 0.000 0.500 18 R N 0.053 120.571 120.500 0.029 0.000 3.953 18 R HA -0.160 4.171 4.340 -0.015 0.000 0.340 18 R C -0.086 176.259 176.300 0.075 0.000 1.195 18 R CA 0.380 56.507 56.100 0.045 0.000 0.929 18 R CB -2.463 27.840 30.300 0.005 0.000 1.402 18 R HN 0.362 nan 8.270 nan 0.000 0.540 19 L N 0.439 121.697 121.223 0.059 0.000 2.399 19 L HA 0.416 4.747 4.340 -0.015 0.000 0.265 19 L C 1.096 178.003 176.870 0.061 0.000 1.089 19 L CA -1.204 53.671 54.840 0.057 0.000 0.802 19 L CB 0.596 42.672 42.059 0.029 0.000 1.180 19 L HN -0.150 nan 8.230 nan 0.000 0.454 20 I N 1.037 121.640 120.570 0.055 0.000 2.648 20 I HA -0.048 4.113 4.170 -0.015 0.000 0.284 20 I C 0.595 176.739 176.117 0.045 0.000 1.153 20 I CA 0.805 62.138 61.300 0.055 0.000 1.426 20 I CB 1.270 39.297 38.000 0.046 0.000 1.381 20 I HN 0.528 nan 8.210 nan 0.000 0.571 21 S N 4.336 120.067 115.700 0.053 0.000 2.474 21 S HA 0.156 4.617 4.470 -0.015 0.000 0.276 21 S C 1.400 176.022 174.600 0.035 0.000 1.227 21 S CA 0.035 58.262 58.200 0.046 0.000 1.050 21 S CB 0.444 63.679 63.200 0.058 0.000 0.939 21 S HN 0.824 nan 8.310 nan 0.000 0.490 22 T N 3.373 117.942 114.554 0.025 0.000 2.867 22 T HA -0.021 4.320 4.350 -0.015 0.000 0.268 22 T C 1.527 176.241 174.700 0.024 0.000 1.057 22 T CA 0.826 62.940 62.100 0.023 0.000 1.136 22 T CB -0.243 68.634 68.868 0.015 0.000 0.874 22 T HN 0.670 nan 8.240 nan 0.000 0.466 23 K N 1.195 121.606 120.400 0.018 0.000 2.097 23 K HA 0.167 4.478 4.320 -0.015 0.000 0.205 23 K C 2.771 179.384 176.600 0.022 0.000 1.050 23 K CA 1.077 57.372 56.287 0.013 0.000 0.938 23 K CB -0.399 32.099 32.500 -0.005 0.000 0.718 23 K HN 0.454 nan 8.250 nan 0.000 0.442 24 A N 1.412 124.246 122.820 0.024 0.000 1.898 24 A HA -0.143 4.168 4.320 -0.015 0.000 0.216 24 A C 2.083 179.699 177.584 0.054 0.000 1.181 24 A CA 1.228 53.279 52.037 0.023 0.000 0.620 24 A CB -0.541 18.474 19.000 0.026 0.000 0.819 24 A HN 0.161 nan 8.150 nan 0.000 0.442 25 I N -0.251 120.352 120.570 0.055 0.000 2.163 25 I HA -0.243 3.918 4.170 -0.015 0.000 0.243 25 I C 2.464 178.625 176.117 0.074 0.000 1.085 25 I CA 1.410 62.749 61.300 0.065 0.000 1.347 25 I CB -0.354 37.678 38.000 0.053 0.000 1.044 25 I HN 0.289 nan 8.210 nan 0.000 0.408 26 E N 0.536 120.773 120.200 0.061 0.000 2.110 26 E HA -0.147 4.194 4.350 -0.015 0.000 0.193 26 E C 2.383 179.040 176.600 0.095 0.000 0.988 26 E CA 1.187 57.625 56.400 0.063 0.000 0.804 26 E CB -0.314 29.413 29.700 0.046 0.000 0.745 26 E HN 0.377 nan 8.360 nan 0.000 0.458 27 S N 0.933 116.701 115.700 0.113 0.000 2.368 27 S HA -0.098 4.363 4.470 -0.015 0.000 0.225 27 S C 2.135 176.934 174.600 0.332 0.000 1.030 27 S CA 0.779 59.096 58.200 0.195 0.000 0.999 27 S CB -0.199 63.077 63.200 0.126 0.000 0.844 27 S HN 0.204 nan 8.310 nan 0.000 0.459 28 I N 1.139 121.890 120.570 0.302 0.000 2.179 28 I HA -0.214 3.947 4.170 -0.015 0.000 0.242 28 I C 2.660 178.865 176.117 0.148 0.000 1.088 28 I CA 1.264 62.758 61.300 0.322 0.000 1.357 28 I CB -0.293 37.844 38.000 0.228 0.000 1.051 28 I HN 0.185 nan 8.210 nan 0.000 0.409 29 R N 0.170 120.733 120.500 0.104 0.000 2.105 29 R HA -0.138 4.193 4.340 -0.015 0.000 0.239 29 R C 2.496 178.820 176.300 0.041 0.000 1.135 29 R CA 1.685 57.819 56.100 0.056 0.000 0.967 29 R CB -0.386 29.942 30.300 0.046 0.000 0.861 29 R HN 0.276 nan 8.270 nan 0.000 0.442 30 S N 0.541 116.279 115.700 0.063 0.000 2.356 30 S HA -0.126 4.335 4.470 -0.015 0.000 0.223 30 S C 2.069 176.672 174.600 0.005 0.000 1.032 30 S CA 1.240 59.466 58.200 0.044 0.000 1.005 30 S CB -0.154 63.090 63.200 0.073 0.000 0.867 30 S HN 0.494 nan 8.310 nan 0.000 0.449 31 A N 1.500 124.310 122.820 -0.016 0.000 1.898 31 A HA -0.122 4.189 4.320 -0.015 0.000 0.216 31 A C 1.975 179.464 177.584 -0.158 0.000 1.181 31 A CA 1.359 53.289 52.037 -0.178 0.000 0.620 31 A CB -0.516 18.148 19.000 -0.561 0.000 0.819 31 A HN 0.539 nan 8.150 nan 0.000 0.442 32 E N -0.185 119.955 120.200 -0.099 0.000 2.110 32 E HA -0.180 4.161 4.350 -0.015 0.000 0.193 32 E C 1.967 178.534 176.600 -0.054 0.000 0.988 32 E CA 1.212 57.567 56.400 -0.076 0.000 0.804 32 E CB -0.144 29.535 29.700 -0.035 0.000 0.745 32 E HN 0.561 nan 8.360 nan 0.000 0.458 33 K N 0.793 121.172 120.400 -0.035 0.000 2.147 33 K HA -0.094 4.217 4.320 -0.015 0.000 0.205 33 K C 1.565 178.145 176.600 -0.033 0.000 1.049 33 K CA 0.843 57.115 56.287 -0.025 0.000 0.936 33 K CB 0.073 32.566 32.500 -0.012 0.000 0.722 33 K HN -0.035 nan 8.250 nan 0.000 0.446 34 K N -0.509 119.863 120.400 -0.047 0.000 2.476 34 K HA 0.041 4.352 4.320 -0.015 0.000 0.196 34 K C 0.679 177.242 176.600 -0.062 0.000 1.025 34 K CA 0.500 56.758 56.287 -0.050 0.000 1.138 34 K CB 0.788 33.257 32.500 -0.051 0.000 0.860 34 K HN 0.358 nan 8.250 nan 0.000 0.515 35 G N 1.280 110.039 108.800 -0.069 0.000 2.201 35 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.212 35 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.212 35 G C -0.247 174.590 174.900 -0.104 0.000 0.994 35 G CA -0.485 44.572 45.100 -0.073 0.000 0.644 35 G HN 0.208 nan 8.290 nan 0.000 0.508 36 L N 2.723 123.861 121.223 -0.141 0.000 2.380 36 L HA 0.707 5.038 4.340 -0.015 0.000 0.273 36 L C 0.425 177.198 176.870 -0.162 0.000 1.138 36 L CA 0.260 54.989 54.840 -0.186 0.000 0.832 36 L CB 1.085 42.965 42.059 -0.298 0.000 1.124 36 L HN 0.088 nan 8.230 nan 0.000 0.454 37 T N 4.692 119.134 114.554 -0.186 0.000 2.799 37 T HA 0.564 4.905 4.350 -0.015 0.000 0.286 37 T C -0.538 174.075 174.700 -0.145 0.000 0.973 37 T CA -0.347 61.638 62.100 -0.192 0.000 1.035 37 T CB 1.022 69.666 68.868 -0.373 0.000 0.932 37 T HN 0.394 nan 8.240 nan 0.000 0.469 38 V N 2.715 122.591 119.914 -0.063 0.000 2.604 38 V HA 0.708 4.819 4.120 -0.015 0.000 0.305 38 V C -0.070 176.062 176.094 0.062 0.000 1.043 38 V CA -0.764 61.544 62.300 0.013 0.000 0.888 38 V CB 2.069 33.929 31.823 0.062 0.000 0.995 38 V HN 0.858 nan 8.190 nan 0.000 0.429 39 S N 4.576 120.341 115.700 0.107 0.000 2.521 39 S HA 0.787 5.248 4.470 -0.015 0.000 0.295 39 S C -1.084 173.637 174.600 0.201 0.000 1.098 39 S CA -0.569 57.742 58.200 0.185 0.000 0.999 39 S CB 0.948 64.308 63.200 0.266 0.000 1.034 39 S HN 0.574 nan 8.310 nan 0.000 0.483 40 L N 4.277 125.633 121.223 0.222 0.000 2.325 40 L HA 0.674 5.005 4.340 -0.015 0.000 0.278 40 L C -1.336 175.705 176.870 0.286 0.000 1.023 40 L CA -0.956 54.009 54.840 0.207 0.000 0.811 40 L CB 1.504 43.657 42.059 0.157 0.000 1.249 40 L HN 0.508 nan 8.230 nan 0.000 0.431 41 L N 2.359 123.722 121.223 0.234 0.000 2.401 41 L HA 0.769 5.100 4.340 -0.015 0.000 0.266 41 L C -0.161 176.816 176.870 0.178 0.000 0.991 41 L CA -0.064 54.925 54.840 0.249 0.000 0.818 41 L CB 2.086 44.243 42.059 0.164 0.000 1.321 41 L HN 0.751 nan 8.230 nan 0.000 0.413 42 S N -0.222 115.588 115.700 0.182 0.000 2.655 42 S HA 0.594 5.055 4.470 -0.015 0.000 0.266 42 S C 0.254 174.929 174.600 0.125 0.000 1.149 42 S CA -0.061 58.224 58.200 0.143 0.000 0.818 42 S CB 0.894 64.190 63.200 0.160 0.000 1.130 42 S HN 0.770 nan 8.310 nan 0.000 0.476 43 G N 0.517 109.378 108.800 0.102 0.000 3.042 43 G HA2 0.178 4.129 3.960 -0.015 0.000 0.212 43 G HA3 0.178 4.129 3.960 -0.015 0.000 0.212 43 G C 0.253 175.270 174.900 0.195 0.000 1.166 43 G CA -0.336 44.791 45.100 0.044 0.000 0.767 43 G HN 0.617 nan 8.290 nan 0.000 0.546 44 N N 0.658 119.473 118.700 0.191 0.000 2.371 44 N HA 0.184 4.915 4.740 -0.015 0.000 0.243 44 N C 0.699 176.308 175.510 0.166 0.000 1.287 44 N CA -0.070 53.077 53.050 0.162 0.000 0.911 44 N CB 1.720 40.271 38.487 0.106 0.000 1.142 44 N HN 0.080 nan 8.380 nan 0.000 0.451 45 V N -0.625 119.389 119.914 0.167 0.000 3.051 45 V HA 0.074 4.185 4.120 -0.015 0.000 0.306 45 V C 1.795 177.974 176.094 0.143 0.000 1.083 45 V CA -0.503 61.908 62.300 0.186 0.000 1.104 45 V CB 0.388 32.376 31.823 0.275 0.000 1.027 45 V HN 0.563 nan 8.190 nan 0.000 0.483 46 I N 3.466 124.123 120.570 0.145 0.000 2.264 46 I HA -0.016 4.145 4.170 -0.015 0.000 0.248 46 I C -0.295 175.889 176.117 0.111 0.000 1.111 46 I CA 1.567 62.949 61.300 0.138 0.000 1.382 46 I CB -0.967 37.115 38.000 0.136 0.000 1.060 46 I HN 0.768 nan 8.210 nan 0.000 0.418 47 P HA -0.072 nan 4.420 nan 0.000 0.221 47 P C 2.026 179.333 177.300 0.011 0.000 1.150 47 P CA 1.139 64.233 63.100 -0.010 0.000 0.800 47 P CB 0.077 31.633 31.700 -0.240 0.000 0.787 48 V N 1.114 121.010 119.914 -0.031 0.000 2.323 48 V HA -0.157 3.954 4.120 -0.015 0.000 0.244 48 V C 2.894 178.998 176.094 0.017 0.000 1.041 48 V CA 2.026 64.305 62.300 -0.034 0.000 1.025 48 V CB -1.101 30.701 31.823 -0.035 0.000 0.656 48 V HN 0.012 nan 8.190 nan 0.000 0.451 49 V N -1.738 118.216 119.914 0.066 0.000 2.626 49 V HA -0.242 3.869 4.120 -0.015 0.000 0.252 49 V C 2.287 178.402 176.094 0.035 0.000 1.067 49 V CA 1.980 64.324 62.300 0.074 0.000 1.081 49 V CB -1.316 30.581 31.823 0.124 0.000 0.686 49 V HN 0.559 nan 8.190 nan 0.000 0.468 50 Y N 2.501 122.729 120.300 -0.118 0.000 2.145 50 Y HA -0.054 4.487 4.550 -0.015 0.000 0.286 50 Y C 2.561 178.337 175.900 -0.206 0.000 1.145 50 Y CA 1.732 59.643 58.100 -0.315 0.000 1.148 50 Y CB -0.916 37.316 38.460 -0.379 0.000 0.981 50 Y HN 0.265 nan 8.280 nan 0.000 0.507 51 A N 0.805 123.501 122.820 -0.206 0.000 1.917 51 A HA -0.193 4.118 4.320 -0.015 0.000 0.219 51 A C 2.373 179.934 177.584 -0.039 0.000 1.182 51 A CA 2.038 53.992 52.037 -0.139 0.000 0.633 51 A CB -1.213 17.771 19.000 -0.027 0.000 0.819 51 A HN 0.585 nan 8.150 nan 0.000 0.448 52 L N -0.888 120.308 121.223 -0.045 0.000 2.056 52 L HA -0.200 4.131 4.340 -0.015 0.000 0.207 52 L C 2.646 179.489 176.870 -0.045 0.000 1.078 52 L CA 1.943 56.782 54.840 -0.001 0.000 0.749 52 L CB -0.514 41.560 42.059 0.025 0.000 0.901 52 L HN 0.515 nan 8.230 nan 0.000 0.433 53 K N 1.235 121.558 120.400 -0.127 0.000 2.009 53 K HA -0.218 4.093 4.320 -0.015 0.000 0.210 53 K C 2.130 178.596 176.600 -0.224 0.000 1.049 53 K CA 2.029 58.224 56.287 -0.153 0.000 0.929 53 K CB -0.177 32.208 32.500 -0.192 0.000 0.714 53 K HN 0.438 nan 8.250 nan 0.000 0.440 54 I N -2.560 117.759 120.570 -0.418 0.000 2.500 54 I HA -0.079 4.082 4.170 -0.015 0.000 0.252 54 I C 1.506 177.343 176.117 -0.466 0.000 1.142 54 I CA 1.015 62.020 61.300 -0.492 0.000 1.451 54 I CB -0.346 37.196 38.000 -0.764 0.000 1.093 54 I HN -0.027 nan 8.210 nan 0.000 0.430 55 F N 0.833 120.659 119.950 -0.207 0.000 2.317 55 F HA 0.103 4.621 4.527 -0.015 0.000 0.293 55 F C 2.065 177.815 175.800 -0.084 0.000 1.085 55 F CA 0.827 58.749 58.000 -0.131 0.000 1.390 55 F CB -0.305 38.620 39.000 -0.125 0.000 1.077 55 F HN 0.011 nan 8.300 nan 0.000 0.517 56 L N -0.376 120.897 121.223 0.084 0.000 2.179 56 L HA 0.220 4.551 4.340 -0.015 0.000 0.208 56 L C 1.433 178.316 176.870 0.022 0.000 1.096 56 L CA 1.163 56.037 54.840 0.056 0.000 0.779 56 L CB -1.216 40.874 42.059 0.052 0.000 0.922 56 L HN 0.246 nan 8.230 nan 0.000 0.443 57 G N 0.356 109.143 108.800 -0.021 0.000 2.520 57 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.264 57 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.264 57 G C -0.143 174.755 174.900 -0.004 0.000 1.140 57 G CA -0.450 44.633 45.100 -0.028 0.000 1.012 57 G HN 0.034 nan 8.290 nan 0.000 0.511 58 I N 1.489 122.054 120.570 -0.008 0.000 2.315 58 I HA 0.203 4.364 4.170 -0.015 0.000 0.291 58 I C 1.148 177.279 176.117 0.022 0.000 1.006 58 I CA -0.919 60.394 61.300 0.021 0.000 1.265 58 I CB 1.240 39.260 38.000 0.033 0.000 1.387 58 I HN 0.448 nan 8.210 nan 0.000 0.475 59 N N 4.041 122.757 118.700 0.027 0.000 2.398 59 N HA 0.063 4.794 4.740 -0.015 0.000 0.188 59 N C 0.439 175.990 175.510 0.069 0.000 1.122 59 N CA -0.086 52.985 53.050 0.034 0.000 0.866 59 N CB 0.467 38.962 38.487 0.013 0.000 0.970 59 N HN 0.586 nan 8.380 nan 0.000 0.462 60 G N -0.553 108.298 108.800 0.085 0.000 3.108 60 G HA2 0.612 4.563 3.960 -0.015 0.000 0.268 60 G HA3 0.612 4.563 3.960 -0.015 0.000 0.268 60 G C -3.072 171.927 174.900 0.166 0.000 1.361 60 G CA -1.770 43.419 45.100 0.148 0.000 1.047 60 G HN -0.025 nan 8.290 nan 0.000 0.540 61 P HA 0.319 nan 4.420 nan 0.000 0.270 61 P C -0.297 177.036 177.300 0.055 0.000 1.223 61 P CA -0.207 62.947 63.100 0.090 0.000 0.785 61 P CB 1.205 32.926 31.700 0.035 0.000 0.923 62 V N -0.996 118.886 119.914 -0.054 0.000 2.735 62 V HA 0.677 4.788 4.120 -0.015 0.000 0.310 62 V C -1.151 174.870 176.094 -0.122 0.000 1.061 62 V CA -0.828 61.498 62.300 0.043 0.000 0.913 62 V CB 1.580 33.464 31.823 0.102 0.000 1.005 62 V HN 0.204 nan 8.190 nan 0.000 0.428 63 F N 2.041 122.113 119.950 0.203 0.000 2.495 63 F HA 0.917 5.436 4.527 -0.014 0.000 0.327 63 F C 0.897 176.808 175.800 0.185 0.000 1.103 63 F CA -0.006 58.126 58.000 0.221 0.000 0.949 63 F CB 2.383 41.522 39.000 0.231 0.000 1.142 63 F HN 0.950 nan 8.300 nan 0.000 0.457 64 G N -0.024 108.983 108.800 0.346 0.000 2.735 64 G HA2 0.499 4.450 3.960 -0.015 0.000 0.301 64 G HA3 0.499 4.450 3.960 -0.015 0.000 0.301 64 G C -0.617 174.428 174.900 0.242 0.000 1.279 64 G CA -0.851 44.399 45.100 0.251 0.000 1.019 64 G HN 0.700 nan 8.290 nan 0.000 0.497 65 E N -0.507 119.802 120.200 0.182 0.000 2.269 65 E HA -0.279 4.062 4.350 -0.015 0.000 0.223 65 E C 0.088 176.757 176.600 0.114 0.000 1.244 65 E CA 0.593 57.078 56.400 0.142 0.000 0.713 65 E CB -1.410 28.381 29.700 0.153 0.000 1.178 65 E HN 0.700 nan 8.360 nan 0.000 0.370 66 N N -1.684 117.070 118.700 0.091 0.000 2.708 66 N HA -0.308 4.423 4.740 -0.015 0.000 0.249 66 N C 0.745 176.324 175.510 0.116 0.000 1.097 66 N CA 1.015 54.111 53.050 0.077 0.000 0.710 66 N CB -0.962 37.561 38.487 0.060 0.000 1.032 66 N HN 0.769 nan 8.380 nan 0.000 0.551 67 G N -2.784 106.154 108.800 0.231 0.000 2.201 67 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.212 67 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.212 67 G C 0.908 176.125 174.900 0.528 0.000 0.994 67 G CA 0.192 45.473 45.100 0.303 0.000 0.644 67 G HN 0.686 nan 8.290 nan 0.000 0.508 68 G N -0.348 108.682 108.800 0.383 0.000 2.572 68 G HA2 0.448 4.399 3.960 -0.015 0.000 0.216 68 G HA3 0.448 4.399 3.960 -0.015 0.000 0.216 68 G C 0.716 175.936 174.900 0.532 0.000 1.133 68 G CA 1.266 46.644 45.100 0.463 0.000 0.791 68 G HN 0.937 nan 8.290 nan 0.000 0.538 72 D N 2.677 122.933 120.400 -0.240 0.000 2.384 72 D HA 0.178 4.809 4.640 -0.015 0.000 0.244 72 D C 0.881 177.204 176.300 0.039 0.000 1.251 72 D CA 0.096 54.038 54.000 -0.098 0.000 0.961 72 D CB 0.909 41.614 40.800 -0.159 0.000 1.116 72 D HN 0.596 nan 8.370 nan 0.000 0.484 73 N N 0.438 119.166 118.700 0.046 0.000 2.512 73 N HA -0.119 4.612 4.740 -0.015 0.000 0.183 73 N C 0.266 175.809 175.510 0.056 0.000 1.073 73 N CA 0.540 53.643 53.050 0.089 0.000 0.911 73 N CB 0.066 38.597 38.487 0.074 0.000 0.964 73 N HN 0.441 nan 8.380 nan 0.000 0.447 74 D N -1.058 119.334 120.400 -0.013 0.000 2.427 74 D HA 0.185 4.816 4.640 -0.015 0.000 0.224 74 D C 1.067 177.332 176.300 -0.059 0.000 1.157 74 D CA -0.301 53.681 54.000 -0.030 0.000 0.828 74 D CB -0.352 40.413 40.800 -0.057 0.000 0.974 74 D HN 0.095 nan 8.370 nan 0.000 0.498 75 G N 0.194 108.972 108.800 -0.036 0.000 2.166 75 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.260 75 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.260 75 G C 0.346 174.925 174.900 -0.535 0.000 0.986 75 G CA 0.642 45.698 45.100 -0.074 0.000 0.683 75 G HN 0.901 nan 8.290 nan 0.000 0.527 76 S N -0.945 114.387 115.700 -0.612 0.000 2.638 76 S HA 0.827 5.288 4.470 -0.015 0.000 0.298 76 S C -0.133 174.018 174.600 -0.749 0.000 1.111 76 S CA -1.002 56.859 58.200 -0.566 0.000 1.027 76 S CB 2.366 65.384 63.200 -0.304 0.000 1.064 76 S HN 0.552 nan 8.310 nan 0.000 0.525 77 I N 1.483 121.743 120.570 -0.516 0.000 2.378 77 I HA 0.416 4.577 4.170 -0.015 0.000 0.291 77 I C -0.192 175.757 176.117 -0.279 0.000 0.992 77 I CA -0.512 60.556 61.300 -0.387 0.000 1.154 77 I CB 1.673 39.519 38.000 -0.258 0.000 1.315 77 I HN 0.589 nan 8.210 nan 0.000 0.448 78 K N 6.177 126.399 120.400 -0.297 0.000 2.323 78 K HA 0.442 4.753 4.320 -0.015 0.000 0.259 78 K C -0.774 175.441 176.600 -0.642 0.000 0.947 78 K CA -0.863 55.190 56.287 -0.390 0.000 0.819 78 K CB 2.338 34.647 32.500 -0.319 0.000 1.109 78 K HN 0.390 nan 8.250 nan 0.000 0.429 79 K N 2.885 122.963 120.400 -0.537 0.000 2.206 79 K HA 0.281 4.592 4.320 -0.015 0.000 0.264 79 K C -0.420 175.875 176.600 -0.508 0.000 0.967 79 K CA -0.425 55.599 56.287 -0.440 0.000 0.844 79 K CB 0.580 32.987 32.500 -0.155 0.000 1.099 79 K HN 0.403 nan 8.250 nan 0.000 0.441 80 F N 2.735 122.780 119.950 0.160 0.000 2.717 80 F HA 0.298 4.816 4.527 -0.015 0.000 0.295 80 F C -0.081 175.512 175.800 -0.344 0.000 1.117 80 F CA -0.293 57.705 58.000 -0.004 0.000 1.361 80 F CB 0.313 39.400 39.000 0.145 0.000 1.112 80 F HN 0.279 nan 8.300 nan 0.000 0.594 81 F N -1.485 118.528 119.950 0.104 0.000 2.629 81 F HA 0.531 5.049 4.527 -0.014 0.000 0.316 81 F C 0.187 176.008 175.800 0.035 0.000 1.081 81 F CA -1.503 56.529 58.000 0.053 0.000 0.954 81 F CB 1.392 40.406 39.000 0.025 0.000 1.337 81 F HN -0.439 nan 8.300 nan 0.000 0.474 82 S N 0.451 116.293 115.700 0.237 0.000 2.593 82 S HA 0.369 4.830 4.470 -0.015 0.000 0.297 82 S C 0.165 174.829 174.600 0.108 0.000 1.112 82 S CA -0.682 57.598 58.200 0.135 0.000 1.043 82 S CB 0.817 64.076 63.200 0.099 0.000 1.054 82 S HN 0.720 nan 8.310 nan 0.000 0.516 83 N N 2.243 120.979 118.700 0.061 0.000 2.203 83 N HA 0.091 4.822 4.740 -0.015 0.000 0.207 83 N C 0.645 176.159 175.510 0.007 0.000 1.130 83 N CA -0.133 52.925 53.050 0.013 0.000 0.861 83 N CB -0.019 38.478 38.487 0.017 0.000 1.005 83 N HN 0.490 nan 8.380 nan 0.000 0.507 84 E N 1.533 121.756 120.200 0.039 0.000 2.023 84 E HA -0.098 4.243 4.350 -0.015 0.000 0.196 84 E C 1.900 178.533 176.600 0.055 0.000 1.003 84 E CA 1.751 58.179 56.400 0.046 0.000 0.809 84 E CB -0.923 28.812 29.700 0.059 0.000 0.755 84 E HN 0.538 nan 8.360 nan 0.000 0.449 85 G N 0.885 109.742 108.800 0.095 0.000 2.418 85 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.217 85 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.217 85 G C 1.767 176.672 174.900 0.008 0.000 1.158 85 G CA 2.158 47.365 45.100 0.179 0.000 0.771 85 G HN 0.452 nan 8.290 nan 0.000 0.545 86 T N -0.728 113.635 114.554 -0.319 0.000 2.821 86 T HA -0.089 4.252 4.350 -0.015 0.000 0.267 86 T C 2.167 176.780 174.700 -0.145 0.000 1.046 86 T CA 1.356 63.131 62.100 -0.542 0.000 1.139 86 T CB -0.288 68.200 68.868 -0.633 0.000 0.871 86 T HN 0.146 nan 8.240 nan 0.000 0.454 87 N N 1.543 120.204 118.700 -0.066 0.000 2.166 87 N HA -0.027 4.704 4.740 -0.015 0.000 0.186 87 N C 1.777 177.299 175.510 0.020 0.000 1.019 87 N CA 1.204 54.246 53.050 -0.013 0.000 0.856 87 N CB -0.403 38.081 38.487 -0.004 0.000 0.993 87 N HN 0.402 nan 8.380 nan 0.000 0.426 88 K N 0.539 120.970 120.400 0.051 0.000 2.057 88 K HA -0.048 4.263 4.320 -0.015 0.000 0.207 88 K C 1.863 178.522 176.600 0.098 0.000 1.049 88 K CA 0.892 57.223 56.287 0.073 0.000 0.931 88 K CB -0.792 31.770 32.500 0.104 0.000 0.714 88 K HN 0.142 nan 8.250 nan 0.000 0.440 89 F N 0.527 120.467 119.950 -0.016 0.000 2.102 89 F HA -0.157 4.361 4.527 -0.015 0.000 0.298 89 F C 1.821 177.575 175.800 -0.077 0.000 1.105 89 F CA 1.530 59.524 58.000 -0.009 0.000 1.239 89 F CB -0.488 38.517 39.000 0.008 0.000 0.991 89 F HN 0.138 nan 8.300 nan 0.000 0.474 90 L N 0.797 122.051 121.223 0.052 0.000 2.083 90 L HA -0.182 4.149 4.340 -0.015 0.000 0.209 90 L C 2.273 179.066 176.870 -0.128 0.000 1.083 90 L CA 2.137 56.923 54.840 -0.089 0.000 0.752 90 L CB -1.167 40.867 42.059 -0.041 0.000 0.899 90 L HN 0.373 nan 8.230 nan 0.000 0.433 91 E N -0.241 119.913 120.200 -0.078 0.000 2.051 91 E HA -0.221 4.120 4.350 -0.015 0.000 0.192 91 E C 1.181 177.718 176.600 -0.105 0.000 0.991 91 E CA 0.798 57.155 56.400 -0.071 0.000 0.799 91 E CB -0.101 29.577 29.700 -0.037 0.000 0.748 91 E HN 0.696 nan 8.360 nan 0.000 0.449 95 K N 1.707 122.044 120.400 -0.105 0.000 2.400 95 K HA 0.240 4.551 4.320 -0.015 0.000 0.194 95 K C 1.612 178.157 176.600 -0.092 0.000 1.033 95 K CA 0.761 56.997 56.287 -0.085 0.000 1.021 95 K CB 0.056 32.513 32.500 -0.073 0.000 0.808 95 K HN 0.654 nan 8.250 nan 0.000 0.505 96 R N -0.248 120.181 120.500 -0.119 0.000 2.527 96 R HA 0.096 4.427 4.340 -0.015 0.000 0.402 96 R C -0.122 176.049 176.300 -0.215 0.000 0.933 96 R CA -0.158 55.856 56.100 -0.143 0.000 1.171 96 R CB 0.433 30.660 30.300 -0.122 0.000 1.612 96 R HN 0.003 nan 8.270 nan 0.000 0.546 97 T N -2.007 112.434 114.554 -0.188 0.000 2.754 97 T HA 0.465 4.806 4.350 -0.015 0.000 0.296 97 T C -0.051 174.570 174.700 -0.132 0.000 1.205 97 T CA -0.268 61.709 62.100 -0.204 0.000 1.009 97 T CB 1.513 70.254 68.868 -0.212 0.000 1.368 97 T HN 0.180 nan 8.240 nan 0.000 0.509 101 S N 1.714 117.446 115.700 0.053 0.000 2.584 101 S HA 0.529 4.990 4.470 -0.015 0.000 0.270 101 S C 0.589 175.214 174.600 0.043 0.000 1.346 101 S CA -0.508 57.723 58.200 0.052 0.000 1.018 101 S CB 0.287 63.491 63.200 0.006 0.000 0.899 101 S HN 0.415 nan 8.310 nan 0.000 0.542 102 I N 2.068 122.654 120.570 0.027 0.000 2.740 102 I HA 0.418 4.579 4.170 -0.015 0.000 0.303 102 I C 1.139 177.223 176.117 -0.056 0.000 1.044 102 I CA -1.052 60.250 61.300 0.003 0.000 1.064 102 I CB 1.451 39.462 38.000 0.019 0.000 1.249 102 I HN 0.734 nan 8.210 nan 0.000 0.433 103 L N 2.845 124.020 121.223 -0.080 0.000 2.010 103 L HA -0.230 4.101 4.340 -0.015 0.000 0.219 103 L C 2.522 179.208 176.870 -0.308 0.000 1.077 103 L CA 2.942 57.675 54.840 -0.179 0.000 0.773 103 L CB -0.266 41.705 42.059 -0.147 0.000 0.892 103 L HN 1.029 nan 8.230 nan 0.000 0.436 104 T N -3.267 111.176 114.554 -0.186 0.000 3.052 104 T HA -0.128 4.213 4.350 -0.015 0.000 0.270 104 T C 1.517 176.155 174.700 -0.103 0.000 1.147 104 T CA 1.148 63.170 62.100 -0.130 0.000 1.089 104 T CB -0.775 68.163 68.868 0.116 0.000 0.875 104 T HN 0.392 nan 8.240 nan 0.000 0.541 105 N N 2.048 120.678 118.700 -0.118 0.000 2.520 105 N HA -0.042 4.690 4.740 -0.015 0.000 0.185 105 N C 1.946 177.380 175.510 -0.128 0.000 1.068 105 N CA 0.702 53.714 53.050 -0.062 0.000 0.911 105 N CB -0.358 38.106 38.487 -0.038 0.000 0.961 105 N HN 0.754 nan 8.380 nan 0.000 0.446 106 R N -0.776 119.524 120.500 -0.335 0.000 2.285 106 R HA -0.023 4.308 4.340 -0.015 0.000 0.213 106 R C 0.423 176.530 176.300 -0.321 0.000 1.068 106 R CA 0.743 56.591 56.100 -0.419 0.000 1.004 106 R CB -0.222 29.664 30.300 -0.690 0.000 0.873 106 R HN 0.239 nan 8.270 nan 0.000 0.467 107 W N 1.367 122.682 121.300 0.024 0.000 2.870 107 W HA 0.379 5.030 4.660 -0.016 0.000 0.358 107 W C 0.082 176.622 176.519 0.035 0.000 1.043 107 W CA -0.933 56.429 57.345 0.028 0.000 1.692 107 W CB 0.115 29.593 29.460 0.030 0.000 1.100 107 W HN -0.089 nan 8.180 nan 0.000 0.557 108 R N 1.456 122.066 120.500 0.184 0.000 2.490 108 R HA 0.154 4.485 4.340 -0.015 0.000 0.278 108 R C 0.952 177.314 176.300 0.103 0.000 1.069 108 R CA 0.316 56.500 56.100 0.139 0.000 1.080 108 R CB 1.156 31.517 30.300 0.102 0.000 1.030 108 R HN -0.065 nan 8.270 nan 0.000 0.491 109 E N 0.469 120.727 120.200 0.097 0.000 2.535 109 E HA 0.092 4.433 4.350 -0.015 0.000 0.216 109 E C 0.330 176.975 176.600 0.075 0.000 0.845 109 E CA 0.285 56.730 56.400 0.073 0.000 1.306 109 E CB 1.303 31.040 29.700 0.062 0.000 1.291 109 E HN 0.630 nan 8.360 nan 0.000 0.635 110 A N 1.052 123.929 122.820 0.094 0.000 2.571 110 A HA 0.410 4.722 4.320 -0.015 0.000 0.274 110 A C 0.544 178.173 177.584 0.075 0.000 1.196 110 A CA 0.471 52.581 52.037 0.121 0.000 0.957 110 A CB 0.301 19.412 19.000 0.186 0.000 1.150 110 A HN 0.124 nan 8.150 nan 0.000 0.539 111 S N -2.127 113.597 115.700 0.040 0.000 2.669 111 S HA 0.622 5.083 4.470 -0.015 0.000 0.266 111 S C -0.903 173.701 174.600 0.007 0.000 1.149 111 S CA -0.333 57.859 58.200 -0.013 0.000 0.842 111 S CB 1.002 64.200 63.200 -0.004 0.000 1.160 111 S HN 0.210 nan 8.310 nan 0.000 0.487 112 T N 0.727 115.281 114.554 -0.001 0.000 2.881 112 T HA 0.772 5.113 4.350 -0.015 0.000 0.290 112 T C 0.174 174.951 174.700 0.128 0.000 1.000 112 T CA -0.243 61.883 62.100 0.043 0.000 0.978 112 T CB 1.440 70.305 68.868 -0.004 0.000 0.997 112 T HN 1.116 nan 8.240 nan 0.000 0.443 113 G N 1.668 110.537 108.800 0.116 0.000 2.437 113 G HA2 0.810 4.761 3.960 -0.015 0.000 0.319 113 G HA3 0.810 4.761 3.960 -0.015 0.000 0.319 113 G C -1.101 173.929 174.900 0.217 0.000 1.158 113 G CA -0.743 44.397 45.100 0.066 0.000 0.899 113 G HN 0.707 nan 8.290 nan 0.000 0.502 114 F N -1.315 118.613 119.950 -0.036 0.000 2.773 114 F HA 0.637 5.155 4.527 -0.015 0.000 0.314 114 F C -1.717 174.156 175.800 0.122 0.000 1.160 114 F CA -1.484 56.532 58.000 0.027 0.000 0.920 114 F CB 1.252 40.262 39.000 0.017 0.000 1.323 114 F HN 0.340 nan 8.300 nan 0.000 0.457 115 D N 1.565 122.134 120.400 0.280 0.000 2.433 115 D HA 0.765 5.396 4.640 -0.015 0.000 0.236 115 D C -1.108 175.342 176.300 0.250 0.000 1.026 115 D CA -0.138 53.994 54.000 0.220 0.000 0.884 115 D CB 2.824 43.721 40.800 0.161 0.000 1.384 115 D HN 0.881 nan 8.370 nan 0.000 0.477 116 I N 0.068 120.707 120.570 0.116 0.000 2.842 116 I HA 0.102 4.263 4.170 -0.015 0.000 0.296 116 I C -1.617 174.493 176.117 -0.011 0.000 1.538 116 I CA -0.704 60.610 61.300 0.025 0.000 0.994 116 I CB 2.289 40.265 38.000 -0.040 0.000 1.372 116 I HN 0.054 nan 8.210 nan 0.000 0.478 117 D N 7.427 127.816 120.400 -0.019 0.000 2.350 117 D HA 0.217 4.848 4.640 -0.015 0.000 0.249 117 D C -1.828 174.459 176.300 -0.022 0.000 1.119 117 D CA -1.509 52.488 54.000 -0.004 0.000 0.886 117 D CB 1.433 42.225 40.800 -0.014 0.000 1.195 117 D HN 0.292 nan 8.370 nan 0.000 0.437 118 P HA -0.207 nan 4.420 nan 0.000 0.217 118 P C 1.130 178.439 177.300 0.015 0.000 1.151 118 P CA 1.247 64.372 63.100 0.042 0.000 0.849 118 P CB 0.367 32.114 31.700 0.079 0.000 0.787 119 E N -0.574 119.630 120.200 0.008 0.000 2.268 119 E HA -0.163 4.178 4.350 -0.015 0.000 0.195 119 E C 1.189 177.788 176.600 -0.002 0.000 0.995 119 E CA 1.126 57.531 56.400 0.007 0.000 0.836 119 E CB -0.791 28.910 29.700 0.000 0.000 0.763 119 E HN 0.144 nan 8.360 nan 0.000 0.491 120 D N -0.895 119.488 120.400 -0.029 0.000 2.349 120 D HA -0.010 4.621 4.640 -0.015 0.000 0.215 120 D C 1.603 177.901 176.300 -0.004 0.000 1.016 120 D CA 0.165 54.148 54.000 -0.029 0.000 0.870 120 D CB 0.401 41.156 40.800 -0.075 0.000 0.917 120 D HN 0.090 nan 8.370 nan 0.000 0.524 121 V N 1.422 121.304 119.914 -0.054 0.000 2.282 121 V HA -0.265 3.846 4.120 -0.015 0.000 0.249 121 V C 1.941 178.055 176.094 0.034 0.000 1.057 121 V CA 1.784 64.032 62.300 -0.088 0.000 1.032 121 V CB -0.275 31.481 31.823 -0.113 0.000 0.645 121 V HN 0.111 nan 8.190 nan 0.000 0.447 122 D N -1.312 119.131 120.400 0.071 0.000 2.104 122 D HA -0.208 4.423 4.640 -0.015 0.000 0.194 122 D C 1.924 178.291 176.300 0.111 0.000 0.994 122 D CA 1.695 55.750 54.000 0.091 0.000 0.830 122 D CB -0.383 40.468 40.800 0.085 0.000 0.959 122 D HN 0.586 nan 8.370 nan 0.000 0.452 123 Y N 1.591 121.895 120.300 0.006 0.000 2.097 123 Y HA -0.260 4.281 4.550 -0.015 0.000 0.282 123 Y C 2.255 178.169 175.900 0.024 0.000 1.152 123 Y CA 1.383 59.486 58.100 0.005 0.000 1.136 123 Y CB -0.371 38.078 38.460 -0.019 0.000 0.975 123 Y HN -0.191 nan 8.280 nan 0.000 0.498 124 V N 0.935 121.000 119.914 0.252 0.000 2.358 124 V HA -0.286 3.825 4.120 -0.015 0.000 0.246 124 V C 2.496 178.691 176.094 0.169 0.000 1.047 124 V CA 2.215 64.635 62.300 0.200 0.000 1.035 124 V CB -0.791 31.096 31.823 0.106 0.000 0.658 124 V HN 0.376 nan 8.190 nan 0.000 0.452 125 R N 0.492 121.060 120.500 0.114 0.000 2.081 125 R HA -0.216 4.115 4.340 -0.015 0.000 0.235 125 R C 2.397 178.738 176.300 0.068 0.000 1.131 125 R CA 2.040 58.206 56.100 0.109 0.000 0.960 125 R CB -0.270 30.103 30.300 0.121 0.000 0.856 125 R HN 0.469 nan 8.270 nan 0.000 0.436 126 K N 0.240 120.654 120.400 0.023 0.000 2.032 126 K HA -0.169 4.142 4.320 -0.015 0.000 0.209 126 K C 1.918 178.506 176.600 -0.020 0.000 1.048 126 K CA 1.797 58.070 56.287 -0.023 0.000 0.927 126 K CB 0.038 32.489 32.500 -0.081 0.000 0.712 126 K HN 0.199 nan 8.250 nan 0.000 0.441 127 E N 0.120 120.311 120.200 -0.014 0.000 2.077 127 E HA -0.198 4.143 4.350 -0.015 0.000 0.193 127 E C 1.969 178.706 176.600 0.229 0.000 0.989 127 E CA 1.213 57.674 56.400 0.102 0.000 0.800 127 E CB -0.196 29.584 29.700 0.133 0.000 0.746 127 E HN 0.430 nan 8.360 nan 0.000 0.452 128 A N 1.656 124.577 122.820 0.169 0.000 1.877 128 A HA -0.208 4.103 4.320 -0.015 0.000 0.216 128 A C 2.019 179.526 177.584 -0.128 0.000 1.186 128 A CA 1.492 53.409 52.037 -0.201 0.000 0.620 128 A CB -0.505 18.355 19.000 -0.234 0.000 0.822 128 A HN 0.199 nan 8.150 nan 0.000 0.443 129 E N 0.383 120.556 120.200 -0.045 0.000 2.204 129 E HA -0.147 4.194 4.350 -0.015 0.000 0.195 129 E C 2.107 178.651 176.600 -0.095 0.000 0.990 129 E CA 1.287 57.656 56.400 -0.052 0.000 0.821 129 E CB -0.222 29.476 29.700 -0.003 0.000 0.750 129 E HN 0.779 nan 8.360 nan 0.000 0.477 130 S N 0.427 116.080 115.700 -0.078 0.000 2.555 130 S HA -0.022 4.439 4.470 -0.015 0.000 0.230 130 S C 1.533 176.045 174.600 -0.147 0.000 0.978 130 S CA 0.335 58.486 58.200 -0.082 0.000 0.934 130 S CB 0.036 63.210 63.200 -0.044 0.000 0.766 130 S HN 0.158 nan 8.310 nan 0.000 0.533 131 R N 0.072 120.410 120.500 -0.270 0.000 2.472 131 R HA 0.324 4.655 4.340 -0.015 0.000 0.279 131 R C 1.190 177.001 176.300 -0.815 0.000 0.953 131 R CA 0.317 56.117 56.100 -0.500 0.000 1.088 131 R CB 0.431 30.390 30.300 -0.567 0.000 1.197 131 R HN 0.501 nan 8.270 nan 0.000 0.536 132 G N 1.084 109.584 108.800 -0.500 0.000 2.143 132 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.249 132 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.249 132 G C -0.109 174.617 174.900 -0.290 0.000 0.981 132 G CA 0.002 44.879 45.100 -0.371 0.000 0.665 132 G HN 0.164 nan 8.290 nan 0.000 0.528 133 F N -0.514 119.363 119.950 -0.121 0.000 2.518 133 F HA 0.851 5.369 4.527 -0.016 0.000 0.338 133 F C 0.727 176.470 175.800 -0.095 0.000 1.065 133 F CA -1.299 56.613 58.000 -0.148 0.000 1.012 133 F CB 1.444 40.261 39.000 -0.304 0.000 1.297 133 F HN 0.456 nan 8.300 nan 0.000 0.489 134 V N -0.352 119.665 119.914 0.172 0.000 3.114 134 V HA 0.830 4.941 4.120 -0.015 0.000 0.308 134 V C -0.953 175.248 176.094 0.178 0.000 1.168 134 V CA -1.190 61.212 62.300 0.170 0.000 1.015 134 V CB 2.007 33.963 31.823 0.222 0.000 1.050 134 V HN 0.795 nan 8.190 nan 0.000 0.433 135 I N 0.861 121.585 120.570 0.257 0.000 2.730 135 I HA 1.017 5.178 4.170 -0.015 0.000 0.298 135 I C -0.952 175.441 176.117 0.460 0.000 1.089 135 I CA -0.806 60.673 61.300 0.298 0.000 1.041 135 I CB 2.288 40.552 38.000 0.440 0.000 1.235 135 I HN 0.999 nan 8.210 nan 0.000 0.423 136 F N 2.669 122.916 119.950 0.495 0.000 2.807 136 F HA 0.579 5.098 4.527 -0.014 0.000 0.316 136 F C -2.190 173.666 175.800 0.093 0.000 1.162 136 F CA -1.285 56.916 58.000 0.335 0.000 0.910 136 F CB 0.859 39.954 39.000 0.158 0.000 1.314 136 F HN 0.628 nan 8.300 nan 0.000 0.454 137 Y N 1.159 121.335 120.300 -0.207 0.000 2.360 137 Y HA 0.725 5.266 4.550 -0.015 0.000 0.337 137 Y C -0.529 175.342 175.900 -0.048 0.000 1.039 137 Y CA -0.452 57.262 58.100 -0.643 0.000 1.109 137 Y CB 1.689 39.267 38.460 -1.469 0.000 1.201 137 Y HN 0.949 nan 8.280 nan 0.000 0.458 138 S N 3.740 119.167 115.700 -0.455 0.000 2.560 138 S HA 0.553 5.014 4.470 -0.015 0.000 0.283 138 S C -0.051 174.462 174.600 -0.145 0.000 1.141 138 S CA 0.128 58.286 58.200 -0.069 0.000 0.902 138 S CB 0.489 63.790 63.200 0.168 0.000 1.104 138 S HN 1.727 nan 8.310 nan 0.000 0.454 139 G N 3.682 112.419 108.800 -0.104 0.000 2.687 139 G HA2 -0.321 3.630 3.960 -0.015 0.000 0.303 139 G HA3 -0.321 3.630 3.960 -0.015 0.000 0.303 139 G C 0.197 174.865 174.900 -0.387 0.000 1.209 139 G CA 1.081 46.074 45.100 -0.179 0.000 0.968 139 G HN 1.018 nan 8.290 nan 0.000 0.549 140 Y N 2.830 123.072 120.300 -0.096 0.000 2.467 140 Y HA 0.565 5.107 4.550 -0.013 0.000 0.250 140 Y C 1.456 177.235 175.900 -0.202 0.000 1.155 140 Y CA 0.655 58.716 58.100 -0.065 0.000 1.249 140 Y CB 0.430 38.892 38.460 0.004 0.000 1.146 140 Y HN 1.077 nan 8.280 nan 0.000 0.524 141 S N -3.291 112.075 115.700 -0.557 0.000 2.671 141 S HA 0.369 4.830 4.470 -0.015 0.000 0.270 141 S C -1.456 172.370 174.600 -1.289 0.000 1.166 141 S CA -1.373 56.434 58.200 -0.655 0.000 0.868 141 S CB 0.693 63.670 63.200 -0.371 0.000 1.190 141 S HN 0.121 nan 8.310 nan 0.000 0.494 142 W N 0.778 121.491 121.300 -0.978 0.000 2.283 142 W HA 0.659 5.310 4.660 -0.015 0.000 0.341 142 W C 0.088 175.863 176.519 -1.239 0.000 1.206 142 W CA 0.334 57.002 57.345 -1.128 0.000 1.294 142 W CB 0.575 28.989 29.460 -1.744 0.000 1.154 142 W HN 0.723 nan 8.180 nan 0.000 0.613 143 H N 1.658 120.442 119.070 -0.477 0.000 2.589 143 H HA 0.457 5.003 4.556 -0.015 0.000 0.351 143 H C -0.612 174.640 175.328 -0.127 0.000 1.074 143 H CA -0.920 54.912 56.048 -0.360 0.000 1.203 143 H CB 1.610 30.960 29.762 -0.686 0.000 1.558 143 H HN 0.229 nan 8.280 nan 0.000 0.522 147 R N 0.530 121.076 120.500 0.078 0.000 2.502 147 R HA 0.339 4.670 4.340 -0.015 0.000 0.292 147 R C 1.195 177.514 176.300 0.032 0.000 0.998 147 R CA 2.000 58.131 56.100 0.051 0.000 1.056 147 R CB -0.645 29.687 30.300 0.054 0.000 0.939 147 R HN 0.841 nan 8.270 nan 0.000 0.411 148 G N 3.044 111.852 108.800 0.013 0.000 2.175 148 G HA2 -0.302 3.649 3.960 -0.015 0.000 0.244 148 G HA3 -0.302 3.649 3.960 -0.015 0.000 0.244 148 G C 0.001 174.855 174.900 -0.078 0.000 0.982 148 G CA 0.280 45.406 45.100 0.044 0.000 0.641 148 G HN 0.648 nan 8.290 nan 0.000 0.527 149 E N 1.443 121.428 120.200 -0.357 0.000 1.932 149 E HA 0.463 4.804 4.350 -0.015 0.000 0.259 149 E C 0.050 176.524 176.600 -0.211 0.000 1.099 149 E CA 0.033 56.024 56.400 -0.682 0.000 0.970 149 E CB -0.002 28.981 29.700 -1.194 0.000 1.143 149 E HN 0.536 nan 8.360 nan 0.000 0.441 150 D N 1.174 121.554 120.400 -0.033 0.000 2.744 150 D HA 0.131 4.762 4.640 -0.015 0.000 0.304 150 D C 0.450 176.786 176.300 0.060 0.000 1.179 150 D CA -0.749 53.263 54.000 0.021 0.000 1.024 150 D CB 0.503 41.302 40.800 -0.001 0.000 1.453 150 D HN 0.035 nan 8.370 nan 0.000 0.529 151 K N -0.525 119.877 120.400 0.003 0.000 2.283 151 K HA 0.052 4.363 4.320 -0.015 0.000 0.202 151 K C 1.685 178.257 176.600 -0.047 0.000 1.048 151 K CA 1.089 57.353 56.287 -0.038 0.000 0.948 151 K CB -0.185 32.295 32.500 -0.033 0.000 0.742 151 K HN 0.459 nan 8.250 nan 0.000 0.458 152 A N 1.004 123.829 122.820 0.008 0.000 1.968 152 A HA -0.118 4.193 4.320 -0.015 0.000 0.217 152 A C 1.898 179.494 177.584 0.020 0.000 1.169 152 A CA 0.700 52.740 52.037 0.007 0.000 0.638 152 A CB -0.496 18.521 19.000 0.028 0.000 0.812 152 A HN 0.342 nan 8.150 nan 0.000 0.446 153 F N 1.111 121.025 119.950 -0.060 0.000 2.134 153 F HA -0.050 4.468 4.527 -0.016 0.000 0.299 153 F C 2.428 178.132 175.800 -0.159 0.000 1.097 153 F CA 1.228 59.197 58.000 -0.052 0.000 1.264 153 F CB -0.303 38.719 39.000 0.037 0.000 1.001 153 F HN 0.240 nan 8.300 nan 0.000 0.479 154 A N -0.144 122.589 122.820 -0.145 0.000 1.873 154 A HA -0.102 4.209 4.320 -0.015 0.000 0.215 154 A C 2.269 179.553 177.584 -0.500 0.000 1.186 154 A CA 1.882 53.561 52.037 -0.596 0.000 0.616 154 A CB -1.353 17.003 19.000 -1.074 0.000 0.823 154 A HN 0.262 nan 8.150 nan 0.000 0.442 155 V N 1.088 120.827 119.914 -0.292 0.000 2.407 155 V HA -0.240 3.871 4.120 -0.015 0.000 0.248 155 V C 2.244 178.275 176.094 -0.107 0.000 1.055 155 V CA 2.009 64.219 62.300 -0.150 0.000 1.049 155 V CB -0.967 30.808 31.823 -0.080 0.000 0.662 155 V HN 0.538 nan 8.190 nan 0.000 0.455 156 N N 0.338 118.956 118.700 -0.136 0.000 2.166 156 N HA -0.188 4.543 4.740 -0.015 0.000 0.186 156 N C 1.843 177.216 175.510 -0.228 0.000 1.019 156 N CA 1.433 54.400 53.050 -0.139 0.000 0.856 156 N CB -0.254 38.146 38.487 -0.145 0.000 0.993 156 N HN 0.448 nan 8.380 nan 0.000 0.426 157 K N 1.277 121.478 120.400 -0.331 0.000 2.026 157 K HA 0.040 4.351 4.320 -0.015 0.000 0.208 157 K C 2.039 178.594 176.600 -0.076 0.000 1.048 157 K CA 0.774 56.891 56.287 -0.283 0.000 0.929 157 K CB -0.347 31.945 32.500 -0.347 0.000 0.713 157 K HN 0.066 nan 8.250 nan 0.000 0.439 158 L N 0.829 122.068 121.223 0.028 0.000 2.079 158 L HA -0.211 4.120 4.340 -0.015 0.000 0.210 158 L C 2.605 179.553 176.870 0.130 0.000 1.081 158 L CA 1.627 56.578 54.840 0.185 0.000 0.752 158 L CB -0.504 41.691 42.059 0.227 0.000 0.896 158 L HN 0.271 nan 8.230 nan 0.000 0.433 159 K N 0.505 120.896 120.400 -0.015 0.000 2.009 159 K HA -0.211 4.100 4.320 -0.015 0.000 0.210 159 K C 1.184 177.727 176.600 -0.096 0.000 1.049 159 K CA 1.165 57.393 56.287 -0.099 0.000 0.929 159 K CB 0.034 32.371 32.500 -0.272 0.000 0.714 159 K HN 0.077 nan 8.250 nan 0.000 0.440 163 S N 1.391 117.094 115.700 0.006 0.000 3.550 163 S HA -0.197 4.264 4.470 -0.015 0.000 0.372 163 S C -0.155 174.416 174.600 -0.047 0.000 0.966 163 S CA 0.918 59.096 58.200 -0.037 0.000 1.229 163 S CB -1.657 61.524 63.200 -0.031 0.000 0.917 163 S HN 0.364 nan 8.310 nan 0.000 0.496 164 L N 0.243 121.423 121.223 -0.071 0.000 2.331 164 L HA 0.651 4.982 4.340 -0.015 0.000 0.268 164 L C 0.602 177.350 176.870 -0.205 0.000 1.015 164 L CA -1.131 53.635 54.840 -0.124 0.000 0.807 164 L CB 0.611 42.608 42.059 -0.103 0.000 1.293 164 L HN 0.062 nan 8.230 nan 0.000 0.451 165 E N -0.477 119.577 120.200 -0.243 0.000 2.222 165 E HA 0.156 4.497 4.350 -0.015 0.000 0.272 165 E C 0.181 176.665 176.600 -0.193 0.000 0.982 165 E CA -0.545 55.709 56.400 -0.244 0.000 0.842 165 E CB 1.060 30.604 29.700 -0.261 0.000 1.144 165 E HN 0.357 nan 8.360 nan 0.000 0.397 166 Y N 0.656 120.895 120.300 -0.101 0.000 2.241 166 Y HA -0.220 4.322 4.550 -0.014 0.000 0.286 166 Y C 1.900 177.739 175.900 -0.102 0.000 1.166 166 Y CA 1.721 59.765 58.100 -0.092 0.000 1.203 166 Y CB -0.118 38.303 38.460 -0.064 0.000 0.977 166 Y HN 0.538 nan 8.280 nan 0.000 0.529 167 D N -0.243 120.199 120.400 0.070 0.000 2.371 167 D HA -0.094 4.537 4.640 -0.015 0.000 0.221 167 D C 1.096 177.369 176.300 -0.044 0.000 0.986 167 D CA 0.727 54.753 54.000 0.043 0.000 0.899 167 D CB -0.033 40.876 40.800 0.181 0.000 0.902 167 D HN 0.425 nan 8.370 nan 0.000 0.530 168 E N -0.746 119.366 120.200 -0.147 0.000 2.474 168 E HA 0.189 4.530 4.350 -0.015 0.000 0.195 168 E C 0.010 176.530 176.600 -0.134 0.000 1.039 168 E CA -0.034 56.268 56.400 -0.164 0.000 0.881 168 E CB 0.996 30.553 29.700 -0.239 0.000 0.970 168 E HN 0.336 nan 8.360 nan 0.000 0.486 169 I N 1.816 122.322 120.570 -0.106 0.000 2.433 169 I HA 0.259 4.420 4.170 -0.015 0.000 0.292 169 I C -0.896 175.137 176.117 -0.141 0.000 1.001 169 I CA -1.141 60.097 61.300 -0.103 0.000 1.119 169 I CB 1.649 39.621 38.000 -0.045 0.000 1.289 169 I HN -0.044 nan 8.210 nan 0.000 0.438 170 L N 8.671 129.797 121.223 -0.161 0.000 2.313 170 L HA 0.664 4.995 4.340 -0.015 0.000 0.283 170 L C -0.615 176.171 176.870 -0.139 0.000 1.013 170 L CA -0.454 54.262 54.840 -0.206 0.000 0.816 170 L CB 1.706 43.614 42.059 -0.251 0.000 1.236 170 L HN 0.407 nan 8.230 nan 0.000 0.419 171 V N 3.111 122.901 119.914 -0.206 0.000 2.581 171 V HA 0.680 4.791 4.120 -0.015 0.000 0.303 171 V C -0.272 175.722 176.094 -0.167 0.000 1.041 171 V CA -0.616 61.548 62.300 -0.225 0.000 0.907 171 V CB 1.593 33.160 31.823 -0.426 0.000 0.994 171 V HN 0.701 nan 8.190 nan 0.000 0.442 172 I N 3.742 124.305 120.570 -0.012 0.000 2.447 172 I HA 0.858 5.019 4.170 -0.015 0.000 0.287 172 I C 0.510 176.750 176.117 0.205 0.000 1.023 172 I CA -0.194 61.184 61.300 0.129 0.000 1.083 172 I CB 1.758 39.825 38.000 0.111 0.000 1.245 172 I HN 1.024 nan 8.210 nan 0.000 0.434 173 G N 3.569 112.605 108.800 0.394 0.000 2.687 173 G HA2 0.496 4.447 3.960 -0.015 0.000 0.291 173 G HA3 0.496 4.447 3.960 -0.015 0.000 0.291 173 G C -0.762 174.197 174.900 0.099 0.000 1.420 173 G CA -0.247 45.033 45.100 0.299 0.000 0.796 173 G HN 0.597 nan 8.290 nan 0.000 0.485 174 D N -2.400 117.983 120.400 -0.029 0.000 2.116 174 D HA 0.062 4.693 4.640 -0.015 0.000 0.347 174 D C 0.932 177.141 176.300 -0.152 0.000 1.045 174 D CA 0.845 54.773 54.000 -0.119 0.000 0.885 174 D CB 0.109 40.859 40.800 -0.083 0.000 1.654 174 D HN 0.578 nan 8.370 nan 0.000 0.533 175 S N -0.284 115.345 115.700 -0.118 0.000 2.767 175 S HA 0.287 4.748 4.470 -0.015 0.000 0.300 175 S C 0.927 175.441 174.600 -0.143 0.000 1.123 175 S CA -0.549 57.581 58.200 -0.118 0.000 0.992 175 S CB 1.941 65.095 63.200 -0.077 0.000 1.138 175 S HN 0.090 nan 8.310 nan 0.000 0.550 176 N N 1.631 120.252 118.700 -0.131 0.000 2.149 176 N HA -0.203 4.528 4.740 -0.015 0.000 0.188 176 N C 1.202 176.608 175.510 -0.174 0.000 1.019 176 N CA 1.751 54.717 53.050 -0.141 0.000 0.857 176 N CB -0.540 37.882 38.487 -0.108 0.000 0.997 176 N HN 0.868 nan 8.380 nan 0.000 0.426 177 N N -0.715 117.852 118.700 -0.222 0.000 2.515 177 N HA -0.022 4.709 4.740 -0.015 0.000 0.191 177 N C -0.499 174.901 175.510 -0.183 0.000 1.182 177 N CA 0.014 52.862 53.050 -0.336 0.000 0.879 177 N CB 0.167 38.332 38.487 -0.538 0.000 0.984 177 N HN 0.082 nan 8.380 nan 0.000 0.453 183 Q N 0.938 120.775 119.800 0.060 0.000 2.360 183 Q HA 0.296 4.627 4.340 -0.015 0.000 0.202 183 Q C 0.291 176.234 176.000 -0.094 0.000 0.915 183 Q CA 0.349 56.150 55.803 -0.003 0.000 0.943 183 Q CB 0.905 29.645 28.738 0.004 0.000 1.064 183 Q HN 0.329 nan 8.270 nan 0.000 0.511 184 L N 0.919 122.046 121.223 -0.160 0.000 2.416 184 L HA 0.240 4.572 4.340 -0.015 0.000 0.262 184 L C -1.814 174.823 176.870 -0.387 0.000 1.093 184 L CA -2.086 52.549 54.840 -0.342 0.000 0.801 184 L CB 0.470 42.322 42.059 -0.345 0.000 1.191 184 L HN -0.182 nan 8.230 nan 0.000 0.459 185 P HA -0.007 nan 4.420 nan 0.000 0.259 185 P C -0.204 176.966 177.300 -0.216 0.000 1.480 185 P CA 0.072 62.945 63.100 -0.379 0.000 0.842 185 P CB -0.304 31.162 31.700 -0.389 0.000 1.513 186 V N -3.008 116.784 119.914 -0.205 0.000 3.369 186 V HA 0.465 4.576 4.120 -0.015 0.000 0.309 186 V C 0.582 176.608 176.094 -0.113 0.000 1.069 186 V CA -1.126 61.119 62.300 -0.091 0.000 1.042 186 V CB 0.950 32.710 31.823 -0.105 0.000 1.192 186 V HN -0.174 nan 8.190 nan 0.000 0.447 187 R N 1.286 121.707 120.500 -0.130 0.000 2.441 187 R HA 0.506 4.837 4.340 -0.015 0.000 0.284 187 R C -0.642 175.546 176.300 -0.187 0.000 1.070 187 R CA -0.168 55.840 56.100 -0.153 0.000 1.047 187 R CB 0.567 30.691 30.300 -0.293 0.000 1.016 187 R HN 0.759 nan 8.270 nan 0.000 0.477 188 K N 0.828 121.182 120.400 -0.078 0.000 2.378 188 K HA 0.723 5.034 4.320 -0.015 0.000 0.252 188 K C -1.016 175.698 176.600 0.190 0.000 0.931 188 K CA -0.619 55.623 56.287 -0.075 0.000 0.794 188 K CB 2.513 34.993 32.500 -0.033 0.000 1.181 188 K HN 0.674 nan 8.250 nan 0.000 0.425 189 A N 1.100 124.062 122.820 0.236 0.000 2.587 189 A HA 0.834 5.145 4.320 -0.015 0.000 0.293 189 A C -1.156 176.617 177.584 0.315 0.000 1.087 189 A CA -0.774 51.463 52.037 0.333 0.000 0.692 189 A CB 0.887 20.153 19.000 0.442 0.000 1.291 189 A HN 0.981 nan 8.150 nan 0.000 0.407 190 C N -0.813 118.590 119.300 0.171 0.000 3.288 190 C HA 0.938 5.389 4.460 -0.015 0.000 0.318 190 C C -3.017 171.954 174.990 -0.031 0.000 1.356 190 C CA -1.657 57.408 59.018 0.078 0.000 1.359 190 C CB 1.499 29.238 27.740 -0.002 0.000 1.688 190 C HN 0.735 nan 8.230 nan 0.000 0.467 191 P HA 0.295 nan 4.420 nan 0.000 0.276 191 P C 0.592 177.797 177.300 -0.159 0.000 1.261 191 P CA 0.371 63.407 63.100 -0.107 0.000 0.800 191 P CB 0.782 32.407 31.700 -0.125 0.000 1.066 192 A N 1.576 124.290 122.820 -0.176 0.000 2.070 192 A HA -0.177 4.134 4.320 -0.015 0.000 0.220 192 A C 1.312 178.796 177.584 -0.167 0.000 1.159 192 A CA 1.709 53.634 52.037 -0.185 0.000 0.656 192 A CB -1.297 17.600 19.000 -0.172 0.000 0.800 192 A HN 0.728 nan 8.150 nan 0.000 0.453 193 N N -0.377 118.210 118.700 -0.188 0.000 2.321 193 N HA 0.426 5.157 4.740 -0.015 0.000 0.242 193 N C 0.014 175.433 175.510 -0.151 0.000 1.141 193 N CA 0.376 53.325 53.050 -0.168 0.000 0.864 193 N CB -0.429 37.936 38.487 -0.205 0.000 1.100 193 N HN 0.295 nan 8.380 nan 0.000 0.510 194 A N 0.519 123.249 122.820 -0.151 0.000 2.313 194 A HA 0.516 4.827 4.320 -0.015 0.000 0.261 194 A C 0.865 178.361 177.584 -0.147 0.000 1.090 194 A CA -0.186 51.760 52.037 -0.151 0.000 0.807 194 A CB -0.260 18.639 19.000 -0.168 0.000 1.055 194 A HN 0.504 nan 8.150 nan 0.000 0.492 195 T N -0.874 113.587 114.554 -0.156 0.000 2.788 195 T HA 0.027 4.368 4.350 -0.015 0.000 0.333 195 T C 0.387 175.003 174.700 -0.139 0.000 1.090 195 T CA 0.641 62.659 62.100 -0.137 0.000 1.094 195 T CB 0.204 68.986 68.868 -0.144 0.000 0.999 195 T HN 0.526 nan 8.240 nan 0.000 0.549 196 D N 1.006 121.340 120.400 -0.110 0.000 2.144 196 D HA -0.078 4.553 4.640 -0.015 0.000 0.199 196 D C 1.986 178.220 176.300 -0.109 0.000 0.984 196 D CA 1.066 55.007 54.000 -0.099 0.000 0.834 196 D CB -0.315 40.440 40.800 -0.075 0.000 0.955 196 D HN 0.539 nan 8.370 nan 0.000 0.465 197 N N 0.380 119.010 118.700 -0.117 0.000 2.142 197 N HA -0.079 4.652 4.740 -0.015 0.000 0.186 197 N C 1.799 177.205 175.510 -0.173 0.000 1.023 197 N CA 0.345 53.323 53.050 -0.120 0.000 0.852 197 N CB -0.151 38.271 38.487 -0.108 0.000 0.998 197 N HN 0.161 nan 8.380 nan 0.000 0.424 198 I N 1.557 121.969 120.570 -0.264 0.000 2.179 198 I HA -0.221 3.940 4.170 -0.015 0.000 0.242 198 I C 1.897 177.848 176.117 -0.278 0.000 1.088 198 I CA 1.189 62.222 61.300 -0.446 0.000 1.357 198 I CB -0.839 36.800 38.000 -0.601 0.000 1.051 198 I HN 0.189 nan 8.210 nan 0.000 0.409 199 K N 0.885 121.168 120.400 -0.195 0.000 2.074 199 K HA -0.171 4.140 4.320 -0.015 0.000 0.209 199 K C 2.103 178.652 176.600 -0.086 0.000 1.048 199 K CA 1.724 57.931 56.287 -0.133 0.000 0.926 199 K CB -0.252 32.170 32.500 -0.130 0.000 0.713 199 K HN 0.316 nan 8.250 nan 0.000 0.444 200 A N 1.070 123.842 122.820 -0.080 0.000 2.067 200 A HA -0.085 4.226 4.320 -0.015 0.000 0.219 200 A C 2.081 179.657 177.584 -0.013 0.000 1.158 200 A CA 1.530 53.539 52.037 -0.046 0.000 0.661 200 A CB -0.312 18.659 19.000 -0.047 0.000 0.801 200 A HN 0.239 nan 8.150 nan 0.000 0.452 201 V N -3.773 116.140 119.914 -0.001 0.000 3.578 201 V HA 0.283 4.394 4.120 -0.015 0.000 0.290 201 V C 0.500 176.681 176.094 0.145 0.000 1.376 201 V CA 0.069 62.408 62.300 0.065 0.000 1.083 201 V CB -0.352 31.519 31.823 0.081 0.000 0.911 201 V HN 0.186 nan 8.190 nan 0.000 0.433 202 S N 1.911 117.690 115.700 0.133 0.000 2.584 202 S HA 0.287 4.748 4.470 -0.015 0.000 0.273 202 S C 0.652 175.342 174.600 0.150 0.000 1.311 202 S CA -0.139 58.184 58.200 0.205 0.000 1.034 202 S CB 1.261 64.566 63.200 0.175 0.000 0.939 202 S HN 0.535 nan 8.310 nan 0.000 0.513 203 D N 0.451 120.977 120.400 0.209 0.000 2.194 203 D HA 0.059 4.690 4.640 -0.015 0.000 0.204 203 D C -0.164 176.295 176.300 0.265 0.000 0.964 203 D CA 1.096 55.240 54.000 0.240 0.000 0.846 203 D CB 0.178 41.169 40.800 0.318 0.000 0.962 203 D HN 0.407 nan 8.370 nan 0.000 0.490 204 F N 1.016 121.007 119.950 0.068 0.000 2.562 204 F HA 0.322 4.844 4.527 -0.009 0.000 0.319 204 F C -1.240 174.510 175.800 -0.084 0.000 1.154 204 F CA -0.931 56.980 58.000 -0.149 0.000 0.931 204 F CB 1.557 40.268 39.000 -0.481 0.000 1.198 204 F HN -0.434 nan 8.300 nan 0.000 0.444 205 V N 5.413 124.837 119.914 -0.816 0.000 2.347 205 V HA 0.366 4.477 4.120 -0.015 0.000 0.280 205 V C 0.229 175.734 176.094 -0.982 0.000 1.021 205 V CA -0.580 61.344 62.300 -0.626 0.000 0.847 205 V CB 1.238 32.835 31.823 -0.376 0.000 0.990 205 V HN 0.850 nan 8.190 nan 0.000 0.444 206 S N 2.762 118.073 115.700 -0.648 0.000 2.593 206 S HA 0.100 4.561 4.470 -0.015 0.000 0.269 206 S C 0.904 175.229 174.600 -0.458 0.000 1.334 206 S CA -0.406 57.496 58.200 -0.496 0.000 1.015 206 S CB 0.623 63.743 63.200 -0.134 0.000 0.912 206 S HN 0.784 nan 8.310 nan 0.000 0.541 207 D N 0.926 120.976 120.400 -0.583 0.000 2.349 207 D HA 0.110 4.741 4.640 -0.015 0.000 0.215 207 D C -0.359 175.530 176.300 -0.685 0.000 1.016 207 D CA 0.825 54.413 54.000 -0.686 0.000 0.870 207 D CB 0.125 40.386 40.800 -0.898 0.000 0.917 207 D HN 0.484 nan 8.370 nan 0.000 0.524 208 Y N -0.122 120.138 120.300 -0.067 0.000 2.650 208 Y HA 0.525 5.068 4.550 -0.013 0.000 0.331 208 Y C 0.635 176.464 175.900 -0.117 0.000 1.082 208 Y CA -1.072 56.994 58.100 -0.057 0.000 1.171 208 Y CB 1.364 39.816 38.460 -0.013 0.000 1.326 208 Y HN -0.385 nan 8.280 nan 0.000 0.513 209 S N -1.894 113.831 115.700 0.041 0.000 2.776 209 S HA 0.430 4.891 4.470 -0.015 0.000 0.292 209 S C -1.807 172.705 174.600 -0.146 0.000 1.187 209 S CA -1.080 56.970 58.200 -0.250 0.000 0.834 209 S CB 0.760 63.541 63.200 -0.698 0.000 1.199 209 S HN 0.615 nan 8.310 nan 0.000 0.514 210 Y N 0.799 121.116 120.300 0.028 0.000 3.389 210 Y HA -0.171 4.370 4.550 -0.016 0.000 0.213 210 Y C 1.385 177.291 175.900 0.011 0.000 1.272 210 Y CA 1.212 59.321 58.100 0.016 0.000 1.444 210 Y CB -2.145 36.321 38.460 0.011 0.000 1.445 210 Y HN 1.422 nan 8.280 nan 0.000 0.583 211 G N -1.580 107.269 108.800 0.082 0.000 2.299 211 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.237 211 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.237 211 G C 1.010 175.926 174.900 0.026 0.000 1.027 211 G CA 0.275 45.404 45.100 0.050 0.000 0.619 211 G HN 0.393 nan 8.290 nan 0.000 0.513 212 E N 1.023 121.249 120.200 0.045 0.000 2.268 212 E HA -0.097 4.244 4.350 -0.015 0.000 0.195 212 E C 2.446 179.099 176.600 0.089 0.000 0.995 212 E CA 1.355 57.757 56.400 0.004 0.000 0.836 212 E CB -0.088 29.563 29.700 -0.082 0.000 0.763 212 E HN 0.859 nan 8.360 nan 0.000 0.491 213 E N 1.027 121.297 120.200 0.115 0.000 2.208 213 E HA -0.148 4.193 4.350 -0.015 0.000 0.193 213 E C 1.907 178.519 176.600 0.021 0.000 0.988 213 E CA 0.450 56.929 56.400 0.132 0.000 0.828 213 E CB -0.241 29.494 29.700 0.059 0.000 0.763 213 E HN 0.165 nan 8.360 nan 0.000 0.478 214 I N 2.118 122.627 120.570 -0.101 0.000 2.208 214 I HA -0.152 4.009 4.170 -0.015 0.000 0.245 214 I C 2.635 178.487 176.117 -0.442 0.000 1.097 214 I CA 1.558 62.633 61.300 -0.375 0.000 1.363 214 I CB -1.806 35.971 38.000 -0.372 0.000 1.051 214 I HN 0.256 nan 8.210 nan 0.000 0.413 215 G N -0.065 108.649 108.800 -0.144 0.000 2.421 215 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.216 215 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.216 215 G C 1.607 176.551 174.900 0.073 0.000 1.171 215 G CA 0.764 45.862 45.100 -0.003 0.000 0.775 215 G HN 0.456 nan 8.290 nan 0.000 0.543 216 Q N -0.137 119.739 119.800 0.127 0.000 2.050 216 Q HA -0.078 4.253 4.340 -0.015 0.000 0.202 216 Q C 2.584 178.661 176.000 0.128 0.000 0.980 216 Q CA 1.279 57.201 55.803 0.199 0.000 0.840 216 Q CB -0.229 28.723 28.738 0.358 0.000 0.898 216 Q HN 0.559 nan 8.270 nan 0.000 0.424 217 I N 0.193 120.851 120.570 0.146 0.000 2.163 217 I HA -0.285 3.876 4.170 -0.015 0.000 0.243 217 I C 1.985 178.248 176.117 0.243 0.000 1.085 217 I CA 1.010 62.403 61.300 0.154 0.000 1.347 217 I CB -0.357 37.773 38.000 0.215 0.000 1.044 217 I HN 0.234 nan 8.210 nan 0.000 0.408 218 F N 1.482 121.524 119.950 0.153 0.000 2.126 218 F HA -0.198 4.321 4.527 -0.014 0.000 0.299 218 F C 2.468 178.306 175.800 0.064 0.000 1.096 218 F CA 1.250 59.336 58.000 0.143 0.000 1.255 218 F CB -1.084 37.977 39.000 0.102 0.000 0.997 218 F HN 0.018 nan 8.300 nan 0.000 0.479 219 K N -0.919 119.607 120.400 0.211 0.000 2.026 219 K HA -0.230 4.081 4.320 -0.015 0.000 0.208 219 K C 2.178 178.735 176.600 -0.071 0.000 1.048 219 K CA 1.497 57.825 56.287 0.067 0.000 0.929 219 K CB -0.691 31.841 32.500 0.053 0.000 0.713 219 K HN 0.294 nan 8.250 nan 0.000 0.439 220 H N 0.033 118.893 119.070 -0.351 0.000 2.390 220 H HA -0.153 4.395 4.556 -0.013 0.000 0.298 220 H C 0.686 175.623 175.328 -0.651 0.000 1.106 220 H CA 1.522 57.141 56.048 -0.714 0.000 1.297 220 H CB 0.073 28.908 29.762 -1.546 0.000 1.375 220 H HN 0.104 nan 8.280 nan 0.000 0.509 221 F N 1.919 121.824 119.950 -0.076 0.000 2.713 221 F HA 0.128 4.646 4.527 -0.016 0.000 0.294 221 F C 0.412 176.174 175.800 -0.063 0.000 1.152 221 F CA -0.026 57.937 58.000 -0.062 0.000 1.385 221 F CB -0.026 39.010 39.000 0.060 0.000 0.981 221 F HN 0.126 nan 8.300 nan 0.000 0.514 222 E N -0.344 119.863 120.200 0.011 0.000 2.328 222 E HA -0.260 4.081 4.350 -0.015 0.000 0.233 222 E C -0.390 176.223 176.600 0.022 0.000 1.219 222 E CA 0.396 56.798 56.400 0.003 0.000 0.717 222 E CB -2.345 27.347 29.700 -0.013 0.000 1.210 222 E HN 0.453 nan 8.360 nan 0.000 0.381 223 L N 0.000 121.250 121.223 0.045 0.000 2.949 223 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 223 L CA 0.000 54.815 54.840 -0.043 0.000 0.813 223 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502