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 3le7_1_A DATA FIRST_RESID 4 DATA SEQUENCE INTITYDAGN TTINKYATFM ESLRNEAKDP SLQcYGIPML PNNSSTIKYL DATA SEQUENCE LVKLQGASQK TITLMLRRNN LYVMGYSDPF NGNcRYHIFN DITGTERTNV DATA SEQUENCE ENTLcSSSSS RDAKPINYNS LYSTLEKKAE VNSRSQVQLG IQILSSDIGK DATA SEQUENCE ISGQSSFTDK TEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKI DATA SEQUENCE LDLEENWGKI STAIHDATNG ALPKPLELKN ADGTKWIVLR VDEIKPDMGL DATA SEQUENCE LNYVNGTcQT T 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.164 176.117 0.078 0.000 1.063 4 I CA 0.000 61.352 61.300 0.086 0.000 1.566 4 I CB 0.000 38.076 38.000 0.126 0.000 1.214 5 N N 2.917 121.668 118.700 0.086 0.000 2.292 5 N HA 0.592 5.331 4.740 -0.000 0.000 0.303 5 N C -1.505 174.067 175.510 0.103 0.000 1.140 5 N CA -0.456 52.644 53.050 0.083 0.000 0.788 5 N CB 2.401 40.930 38.487 0.070 0.000 1.361 5 N HN 0.468 nan 8.380 nan 0.000 0.489 6 T N 1.471 116.087 114.554 0.104 0.000 2.791 6 T HA 0.491 4.840 4.350 -0.000 0.000 0.288 6 T C 0.260 175.046 174.700 0.143 0.000 0.999 6 T CA -0.364 61.811 62.100 0.125 0.000 0.952 6 T CB 0.429 69.362 68.868 0.109 0.000 0.938 6 T HN 0.224 nan 8.240 nan 0.000 0.444 7 I N 3.890 124.575 120.570 0.192 0.000 2.365 7 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 7 I C 1.077 177.369 176.117 0.290 0.000 1.004 7 I CA -0.232 61.225 61.300 0.261 0.000 1.311 7 I CB 1.285 39.490 38.000 0.341 0.000 1.401 7 I HN 0.626 nan 8.210 nan 0.000 0.491 8 T N 2.995 117.686 114.554 0.228 0.000 2.859 8 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 8 T C -0.989 173.766 174.700 0.092 0.000 1.005 8 T CA -0.732 61.447 62.100 0.133 0.000 1.025 8 T CB 1.376 70.295 68.868 0.084 0.000 0.977 8 T HN 0.401 nan 8.240 nan 0.000 0.458 9 Y N 1.600 121.724 120.300 -0.294 0.000 2.361 9 Y HA 0.454 5.004 4.550 -0.000 0.000 0.328 9 Y C -1.511 174.224 175.900 -0.274 0.000 1.044 9 Y CA -1.575 56.213 58.100 -0.520 0.000 1.085 9 Y CB 1.880 39.379 38.460 -1.603 0.000 1.194 9 Y HN 0.831 nan 8.280 nan 0.000 0.438 10 D N 4.642 124.576 120.400 -0.777 0.000 2.411 10 D HA 0.397 5.036 4.640 -0.000 0.000 0.225 10 D C 0.517 176.280 176.300 -0.895 0.000 1.156 10 D CA 0.335 53.981 54.000 -0.589 0.000 0.874 10 D CB 1.422 42.025 40.800 -0.328 0.000 1.034 10 D HN 0.708 nan 8.370 nan 0.000 0.502 11 A N 2.922 125.379 122.820 -0.604 0.000 2.167 11 A HA 0.146 4.466 4.320 -0.000 0.000 0.214 11 A C 1.881 179.353 177.584 -0.186 0.000 1.151 11 A CA 0.994 52.839 52.037 -0.320 0.000 0.735 11 A CB -0.095 18.904 19.000 -0.000 0.000 0.802 11 A HN 0.588 nan 8.150 nan 0.000 0.467 12 G N -1.095 107.595 108.800 -0.184 0.000 2.683 12 G HA2 0.088 4.048 3.960 -0.000 0.000 0.213 12 G HA3 0.088 4.048 3.960 -0.000 0.000 0.213 12 G C 0.378 175.227 174.900 -0.085 0.000 1.142 12 G CA 0.465 45.500 45.100 -0.108 0.000 0.793 12 G HN 0.429 nan 8.290 nan 0.000 0.534 13 N N -0.634 118.001 118.700 -0.109 0.000 2.664 13 N HA 0.332 5.072 4.740 -0.000 0.000 0.268 13 N C -1.364 174.115 175.510 -0.051 0.000 1.222 13 N CA -0.150 52.868 53.050 -0.054 0.000 0.805 13 N CB 1.329 39.783 38.487 -0.055 0.000 1.399 13 N HN 0.016 nan 8.380 nan 0.000 0.547 14 T N 0.240 114.828 114.554 0.056 0.000 2.665 14 T HA 0.733 5.083 4.350 -0.000 0.000 0.303 14 T C -1.580 173.309 174.700 0.315 0.000 1.334 14 T CA -0.136 62.052 62.100 0.147 0.000 1.011 14 T CB 0.889 69.841 68.868 0.140 0.000 1.573 14 T HN 0.504 nan 8.240 nan 0.000 0.492 15 T N -0.446 114.267 114.554 0.266 0.000 2.868 15 T HA 0.540 4.890 4.350 -0.000 0.000 0.306 15 T C 1.434 175.682 174.700 -0.754 0.000 1.224 15 T CA -0.748 61.316 62.100 -0.060 0.000 1.012 15 T CB 0.825 69.664 68.868 -0.049 0.000 1.221 15 T HN 0.520 nan 8.240 nan 0.000 0.499 16 I N 1.145 120.838 120.570 -1.462 0.000 2.113 16 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 16 I C 2.269 178.114 176.117 -0.453 0.000 1.057 16 I CA 1.727 62.205 61.300 -1.369 0.000 1.314 16 I CB -0.410 37.207 38.000 -0.638 0.000 1.022 16 I HN 0.651 nan 8.210 nan 0.000 0.408 17 N N 0.775 119.325 118.700 -0.251 0.000 2.223 17 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 17 N C 1.716 177.230 175.510 0.008 0.000 1.016 17 N CA 1.161 54.160 53.050 -0.085 0.000 0.863 17 N CB -0.218 38.235 38.487 -0.057 0.000 0.983 17 N HN 0.386 nan 8.380 nan 0.000 0.429 18 K N -0.532 119.908 120.400 0.067 0.000 2.103 18 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 18 K C 1.790 178.625 176.600 0.391 0.000 1.052 18 K CA 0.620 57.050 56.287 0.238 0.000 0.945 18 K CB -0.158 32.517 32.500 0.292 0.000 0.722 18 K HN 0.166 nan 8.250 nan 0.000 0.443 19 Y N 1.413 121.846 120.300 0.223 0.000 2.200 19 Y HA -0.195 4.354 4.550 -0.000 0.000 0.290 19 Y C 2.108 178.040 175.900 0.052 0.000 1.137 19 Y CA 1.202 59.378 58.100 0.127 0.000 1.163 19 Y CB -0.420 38.225 38.460 0.310 0.000 0.988 19 Y HN 0.029 nan 8.280 nan 0.000 0.518 20 A N -0.731 122.091 122.820 0.005 0.000 1.908 20 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 20 A C 2.262 179.777 177.584 -0.116 0.000 1.181 20 A CA 2.473 54.453 52.037 -0.095 0.000 0.627 20 A CB -1.380 17.600 19.000 -0.033 0.000 0.818 20 A HN 0.498 nan 8.150 nan 0.000 0.445 21 T N -0.864 113.684 114.554 -0.010 0.000 2.777 21 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 21 T C 1.592 176.310 174.700 0.029 0.000 1.040 21 T CA 1.444 63.557 62.100 0.022 0.000 1.141 21 T CB -0.367 68.553 68.868 0.086 0.000 0.868 21 T HN 0.503 nan 8.240 nan 0.000 0.444 22 F N 1.835 121.693 119.950 -0.153 0.000 2.134 22 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 22 F C 2.023 177.636 175.800 -0.312 0.000 1.097 22 F CA 1.086 58.955 58.000 -0.219 0.000 1.264 22 F CB -0.498 38.191 39.000 -0.518 0.000 1.001 22 F HN 0.007 nan 8.300 nan 0.000 0.479 23 M N 0.424 119.616 119.600 -0.679 0.000 2.086 23 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 23 M C 2.161 178.205 176.300 -0.428 0.000 1.067 23 M CA 1.656 56.510 55.300 -0.743 0.000 1.116 23 M CB -1.291 30.946 32.600 -0.605 0.000 1.348 23 M HN 0.258 nan 8.290 nan 0.000 0.407 24 E N -0.480 119.567 120.200 -0.255 0.000 2.077 24 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 24 E C 2.089 178.612 176.600 -0.128 0.000 0.989 24 E CA 1.516 57.828 56.400 -0.146 0.000 0.800 24 E CB 0.000 29.652 29.700 -0.081 0.000 0.746 24 E HN 0.392 nan 8.360 nan 0.000 0.452 25 S N 1.021 116.652 115.700 -0.115 0.000 2.368 25 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 25 S C 1.886 176.426 174.600 -0.100 0.000 1.030 25 S CA 0.745 58.914 58.200 -0.052 0.000 0.999 25 S CB -0.216 63.009 63.200 0.042 0.000 0.844 25 S HN 0.151 nan 8.310 nan 0.000 0.459 26 L N 2.211 123.282 121.223 -0.254 0.000 2.017 26 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 26 L C 2.167 178.933 176.870 -0.173 0.000 1.073 26 L CA 1.708 56.382 54.840 -0.277 0.000 0.745 26 L CB -0.633 41.045 42.059 -0.634 0.000 0.894 26 L HN 0.120 nan 8.230 nan 0.000 0.432 27 R N -0.611 119.777 120.500 -0.186 0.000 2.081 27 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 27 R C 2.028 178.298 176.300 -0.050 0.000 1.131 27 R CA 1.402 57.440 56.100 -0.104 0.000 0.960 27 R CB -0.507 29.731 30.300 -0.103 0.000 0.856 27 R HN 0.423 nan 8.270 nan 0.000 0.436 28 N N 0.567 119.236 118.700 -0.052 0.000 2.223 28 N HA -0.130 4.609 4.740 -0.000 0.000 0.185 28 N C 1.497 177.004 175.510 -0.006 0.000 1.016 28 N CA 1.078 54.116 53.050 -0.020 0.000 0.863 28 N CB -0.019 38.458 38.487 -0.017 0.000 0.983 28 N HN 0.228 nan 8.380 nan 0.000 0.429 29 E N 0.125 120.319 120.200 -0.010 0.000 2.170 29 E HA 0.076 4.425 4.350 -0.000 0.000 0.191 29 E C 1.734 178.344 176.600 0.017 0.000 0.981 29 E CA 0.538 56.945 56.400 0.012 0.000 0.830 29 E CB -0.099 29.617 29.700 0.028 0.000 0.775 29 E HN 0.318 nan 8.360 nan 0.000 0.470 30 A N 2.299 125.124 122.820 0.009 0.000 1.898 30 A HA -0.089 4.230 4.320 -0.000 0.000 0.214 30 A C 1.360 178.971 177.584 0.045 0.000 1.183 30 A CA 0.505 52.561 52.037 0.032 0.000 0.622 30 A CB -0.425 18.589 19.000 0.023 0.000 0.824 30 A HN 0.202 nan 8.150 nan 0.000 0.444 31 K N 1.235 121.657 120.400 0.037 0.000 2.414 31 K HA 0.038 4.358 4.320 -0.000 0.000 0.272 31 K C -0.758 175.869 176.600 0.045 0.000 0.993 31 K CA -0.260 56.059 56.287 0.054 0.000 0.964 31 K CB 0.427 32.951 32.500 0.040 0.000 0.925 31 K HN 0.228 nan 8.250 nan 0.000 0.487 32 D N 3.417 123.854 120.400 0.062 0.000 2.450 32 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 32 D C -1.274 175.049 176.300 0.038 0.000 1.162 32 D CA -1.717 52.311 54.000 0.047 0.000 0.879 32 D CB 1.118 41.965 40.800 0.078 0.000 1.163 32 D HN 0.391 nan 8.370 nan 0.000 0.472 33 P HA -0.131 nan 4.420 nan 0.000 0.222 33 P C 0.951 178.263 177.300 0.020 0.000 1.147 33 P CA 0.942 64.052 63.100 0.018 0.000 0.790 33 P CB 0.220 31.927 31.700 0.011 0.000 0.780 34 S N -2.231 113.484 115.700 0.026 0.000 2.512 34 S HA 0.172 4.641 4.470 -0.000 0.000 0.216 34 S C 0.758 175.377 174.600 0.032 0.000 1.006 34 S CA -0.353 57.861 58.200 0.022 0.000 0.915 34 S CB -0.470 62.742 63.200 0.021 0.000 0.824 34 S HN -0.016 nan 8.310 nan 0.000 0.497 35 L N 2.933 124.188 121.223 0.054 0.000 2.307 35 L HA 0.590 4.930 4.340 -0.000 0.000 0.282 35 L C -0.469 176.433 176.870 0.054 0.000 1.051 35 L CA -0.400 54.483 54.840 0.071 0.000 0.804 35 L CB 1.289 43.429 42.059 0.135 0.000 1.197 35 L HN 0.471 nan 8.230 nan 0.000 0.431 36 Q N 2.669 122.489 119.800 0.034 0.000 2.541 36 Q HA 0.413 4.753 4.340 -0.000 0.000 0.259 36 Q C -1.992 174.006 176.000 -0.003 0.000 0.974 36 Q CA -0.849 54.969 55.803 0.025 0.000 0.955 36 Q CB 1.505 30.250 28.738 0.011 0.000 1.517 36 Q HN 0.521 nan 8.270 nan 0.000 0.412 37 c N 2.193 120.814 118.600 0.034 0.000 2.369 37 c HA 0.555 5.125 4.570 -0.000 0.000 0.322 37 c C -0.599 173.575 174.090 0.139 0.000 1.258 37 c CA -0.314 56.029 56.329 0.023 0.000 1.487 37 c CB -0.981 41.607 42.510 0.130 0.000 2.165 37 c HN 0.988 nan 8.230 nan 0.000 0.483 38 Y N 1.431 121.712 120.300 -0.032 0.000 3.389 38 Y HA -0.209 4.341 4.550 -0.000 0.000 0.213 38 Y C 1.539 177.440 175.900 0.002 0.000 1.272 38 Y CA 1.844 59.934 58.100 -0.016 0.000 1.444 38 Y CB -1.552 36.900 38.460 -0.012 0.000 1.445 38 Y HN 1.404 nan 8.280 nan 0.000 0.583 39 G N -0.585 108.240 108.800 0.041 0.000 2.168 39 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 39 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 39 G C 0.134 175.074 174.900 0.066 0.000 0.977 39 G CA 0.212 45.338 45.100 0.043 0.000 0.659 39 G HN 0.570 nan 8.290 nan 0.000 0.533 40 I N 2.741 123.367 120.570 0.092 0.000 2.315 40 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 40 I C -1.739 174.420 176.117 0.069 0.000 1.006 40 I CA -2.543 58.809 61.300 0.088 0.000 1.265 40 I CB 1.543 39.610 38.000 0.111 0.000 1.387 40 I HN -0.125 nan 8.210 nan 0.000 0.475 41 P HA 0.073 nan 4.420 nan 0.000 0.269 41 P C -0.873 176.472 177.300 0.074 0.000 1.209 41 P CA -0.227 62.905 63.100 0.054 0.000 0.776 41 P CB 1.040 32.764 31.700 0.041 0.000 0.876 42 M N 2.835 122.484 119.600 0.082 0.000 2.535 42 M HA 0.344 4.824 4.480 -0.000 0.000 0.314 42 M C -0.866 175.518 176.300 0.140 0.000 1.153 42 M CA -1.204 54.156 55.300 0.100 0.000 0.924 42 M CB 1.407 34.052 32.600 0.075 0.000 1.710 42 M HN 0.119 nan 8.290 nan 0.000 0.451 43 L N 4.976 126.307 121.223 0.180 0.000 2.467 43 L HA 0.308 4.647 4.340 -0.000 0.000 0.270 43 L C -1.987 175.017 176.870 0.224 0.000 1.205 43 L CA -1.609 53.349 54.840 0.196 0.000 0.828 43 L CB -0.002 42.211 42.059 0.257 0.000 1.101 43 L HN 0.531 nan 8.230 nan 0.000 0.479 44 P HA 0.080 nan 4.420 nan 0.000 0.274 44 P C -1.139 175.957 177.300 -0.340 0.000 1.256 44 P CA -0.628 62.451 63.100 -0.034 0.000 0.795 44 P CB 0.347 32.000 31.700 -0.079 0.000 1.038 45 N N 0.612 118.732 118.700 -0.966 0.000 2.229 45 N HA -0.076 4.663 4.740 -0.000 0.000 0.242 45 N C 0.592 175.813 175.510 -0.481 0.000 1.327 45 N CA -0.135 52.172 53.050 -1.238 0.000 0.896 45 N CB -1.021 36.758 38.487 -1.180 0.000 1.129 45 N HN 0.333 nan 8.380 nan 0.000 0.490 46 N N -2.362 116.132 118.700 -0.342 0.000 2.375 46 N HA 0.057 4.797 4.740 -0.000 0.000 0.220 46 N C -0.748 174.647 175.510 -0.191 0.000 1.170 46 N CA -0.331 52.596 53.050 -0.205 0.000 0.833 46 N CB -0.138 38.273 38.487 -0.125 0.000 1.069 46 N HN 0.425 nan 8.380 nan 0.000 0.479 47 S N -1.101 114.470 115.700 -0.214 0.000 2.846 47 S HA 0.117 4.587 4.470 -0.000 0.000 0.249 47 S C 0.069 174.577 174.600 -0.152 0.000 1.028 47 S CA -0.685 57.420 58.200 -0.159 0.000 1.043 47 S CB -0.006 63.112 63.200 -0.136 0.000 0.990 47 S HN 0.471 nan 8.310 nan 0.000 0.564 48 S N 1.836 117.430 115.700 -0.177 0.000 2.579 48 S HA 0.118 4.587 4.470 -0.000 0.000 0.275 48 S C 1.753 176.277 174.600 -0.126 0.000 1.345 48 S CA 0.182 58.299 58.200 -0.139 0.000 1.031 48 S CB 0.606 63.728 63.200 -0.130 0.000 0.892 48 S HN 0.459 nan 8.310 nan 0.000 0.529 49 T N 0.190 114.692 114.554 -0.086 0.000 2.624 49 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 49 T C 0.782 175.431 174.700 -0.084 0.000 1.041 49 T CA 0.883 62.942 62.100 -0.068 0.000 1.159 49 T CB -0.633 68.210 68.868 -0.041 0.000 0.863 49 T HN 0.554 nan 8.240 nan 0.000 0.434 50 I N 2.276 122.795 120.570 -0.085 0.000 2.306 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 50 I C 0.987 176.995 176.117 -0.181 0.000 1.036 50 I CA -1.028 60.222 61.300 -0.084 0.000 1.221 50 I CB 1.193 39.178 38.000 -0.025 0.000 1.385 50 I HN 0.268 nan 8.210 nan 0.000 0.472 51 K N 4.792 124.955 120.400 -0.395 0.000 2.305 51 K HA 0.051 4.371 4.320 -0.000 0.000 0.199 51 K C -0.427 175.802 176.600 -0.619 0.000 1.047 51 K CA 1.035 56.902 56.287 -0.699 0.000 0.976 51 K CB 0.411 32.098 32.500 -1.354 0.000 0.765 51 K HN 0.396 nan 8.250 nan 0.000 0.474 52 Y N -0.675 119.647 120.300 0.037 0.000 2.665 52 Y HA 0.508 5.057 4.550 -0.000 0.000 0.336 52 Y C -0.467 175.467 175.900 0.058 0.000 1.085 52 Y CA -1.519 56.615 58.100 0.056 0.000 1.096 52 Y CB 1.238 39.734 38.460 0.060 0.000 1.301 52 Y HN -0.276 nan 8.280 nan 0.000 0.493 53 L N 1.833 123.228 121.223 0.287 0.000 2.506 53 L HA 0.582 4.922 4.340 -0.000 0.000 0.257 53 L C -2.233 174.747 176.870 0.184 0.000 0.964 53 L CA -0.661 54.289 54.840 0.185 0.000 0.836 53 L CB 2.126 44.268 42.059 0.138 0.000 1.384 53 L HN 0.690 nan 8.230 nan 0.000 0.410 54 L N 3.516 124.836 121.223 0.162 0.000 2.325 54 L HA 0.657 4.997 4.340 -0.000 0.000 0.278 54 L C -0.602 176.380 176.870 0.188 0.000 1.023 54 L CA -0.920 54.018 54.840 0.163 0.000 0.811 54 L CB 2.071 44.214 42.059 0.140 0.000 1.249 54 L HN 0.367 nan 8.230 nan 0.000 0.431 55 V N 3.172 123.213 119.914 0.212 0.000 2.376 55 V HA 0.272 4.392 4.120 -0.000 0.000 0.287 55 V C -0.129 176.101 176.094 0.226 0.000 1.015 55 V CA -0.720 61.743 62.300 0.273 0.000 0.834 55 V CB 1.669 33.702 31.823 0.350 0.000 1.001 55 V HN 0.595 nan 8.190 nan 0.000 0.428 56 K N 5.842 126.353 120.400 0.186 0.000 2.281 56 K HA 0.589 4.909 4.320 -0.000 0.000 0.272 56 K C -1.069 175.584 176.600 0.088 0.000 1.048 56 K CA -0.455 55.910 56.287 0.131 0.000 0.898 56 K CB 0.703 33.265 32.500 0.103 0.000 1.128 56 K HN 0.590 nan 8.250 nan 0.000 0.460 57 L N 3.876 125.153 121.223 0.090 0.000 2.309 57 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 57 L C -0.096 176.772 176.870 -0.004 0.000 1.036 57 L CA -0.655 54.210 54.840 0.042 0.000 0.806 57 L CB 1.708 43.840 42.059 0.122 0.000 1.220 57 L HN 0.634 nan 8.230 nan 0.000 0.429 58 Q N 1.409 121.164 119.800 -0.076 0.000 2.342 58 Q HA 0.686 5.026 4.340 -0.000 0.000 0.267 58 Q C -0.658 175.282 176.000 -0.101 0.000 1.038 58 Q CA -0.421 55.335 55.803 -0.079 0.000 0.832 58 Q CB 2.466 31.146 28.738 -0.096 0.000 1.323 58 Q HN 0.790 nan 8.270 nan 0.000 0.448 59 G N 1.126 109.877 108.800 -0.081 0.000 3.253 59 G HA2 0.626 4.585 3.960 -0.000 0.000 0.175 59 G HA3 0.626 4.585 3.960 -0.000 0.000 0.175 59 G C -1.148 173.707 174.900 -0.074 0.000 1.098 59 G CA -0.272 44.781 45.100 -0.079 0.000 0.790 59 G HN 0.780 nan 8.290 nan 0.000 0.648 60 A N -0.617 122.160 122.820 -0.072 0.000 2.511 60 A HA 0.485 4.805 4.320 -0.000 0.000 0.242 60 A C 1.253 178.806 177.584 -0.051 0.000 1.069 60 A CA 1.229 53.230 52.037 -0.060 0.000 0.763 60 A CB -0.440 18.524 19.000 -0.060 0.000 1.001 60 A HN 1.757 nan 8.150 nan 0.000 0.498 61 S N 0.537 116.212 115.700 -0.040 0.000 3.561 61 S HA -0.233 4.237 4.470 -0.000 0.000 0.318 61 S C 0.578 175.160 174.600 -0.030 0.000 1.181 61 S CA 1.476 59.658 58.200 -0.030 0.000 0.916 61 S CB -1.516 61.670 63.200 -0.024 0.000 0.966 61 S HN 1.291 nan 8.310 nan 0.000 0.550 62 Q N -1.706 118.069 119.800 -0.040 0.000 2.452 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.248 62 Q C 0.055 176.036 176.000 -0.032 0.000 0.874 62 Q CA 1.839 57.618 55.803 -0.039 0.000 1.208 62 Q CB -1.092 27.628 28.738 -0.028 0.000 1.569 62 Q HN 0.757 nan 8.270 nan 0.000 0.579 63 K N 0.721 121.098 120.400 -0.037 0.000 2.202 63 K HA 0.467 4.786 4.320 -0.000 0.000 0.264 63 K C 0.508 177.084 176.600 -0.039 0.000 1.010 63 K CA 0.549 56.818 56.287 -0.030 0.000 0.940 63 K CB 0.821 33.295 32.500 -0.042 0.000 0.983 63 K HN 0.291 nan 8.250 nan 0.000 0.475 64 T N -1.073 113.472 114.554 -0.015 0.000 2.924 64 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 64 T C -0.140 174.564 174.700 0.007 0.000 1.045 64 T CA -0.897 61.202 62.100 -0.002 0.000 1.015 64 T CB 1.078 69.960 68.868 0.025 0.000 1.103 64 T HN 0.400 nan 8.240 nan 0.000 0.496 65 I N 1.088 121.677 120.570 0.032 0.000 2.619 65 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 65 I C -0.587 175.632 176.117 0.170 0.000 1.100 65 I CA -0.805 60.548 61.300 0.087 0.000 1.043 65 I CB 2.800 40.757 38.000 -0.071 0.000 1.239 65 I HN 0.726 nan 8.210 nan 0.000 0.420 66 T N 6.636 121.331 114.554 0.235 0.000 2.758 66 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 66 T C -0.169 174.705 174.700 0.290 0.000 0.981 66 T CA -0.424 61.809 62.100 0.221 0.000 0.965 66 T CB 0.867 69.843 68.868 0.180 0.000 0.927 66 T HN 0.242 nan 8.240 nan 0.000 0.448 67 L N 3.673 125.055 121.223 0.265 0.000 2.312 67 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 67 L C 0.135 177.136 176.870 0.217 0.000 1.070 67 L CA -0.606 54.396 54.840 0.270 0.000 0.805 67 L CB 1.326 43.521 42.059 0.227 0.000 1.174 67 L HN 0.475 nan 8.230 nan 0.000 0.434 68 M N 3.947 123.668 119.600 0.201 0.000 2.149 68 M HA 0.438 4.918 4.480 -0.000 0.000 0.342 68 M C -1.599 174.806 176.300 0.175 0.000 1.068 68 M CA -0.744 54.645 55.300 0.149 0.000 0.991 68 M CB 1.317 33.948 32.600 0.052 0.000 1.596 68 M HN 0.349 nan 8.290 nan 0.000 0.439 69 L N 4.705 126.046 121.223 0.197 0.000 2.329 69 L HA 0.538 4.878 4.340 -0.000 0.000 0.279 69 L C -0.031 177.023 176.870 0.306 0.000 1.014 69 L CA -0.230 54.741 54.840 0.217 0.000 0.814 69 L CB 1.703 43.858 42.059 0.159 0.000 1.257 69 L HN 0.650 nan 8.230 nan 0.000 0.424 70 R N 2.407 123.118 120.500 0.352 0.000 2.401 70 R HA 0.157 4.496 4.340 -0.000 0.000 0.299 70 R C 0.897 177.346 176.300 0.247 0.000 1.064 70 R CA 0.007 56.354 56.100 0.411 0.000 1.000 70 R CB 0.497 31.012 30.300 0.358 0.000 0.973 70 R HN 0.594 nan 8.270 nan 0.000 0.438 71 R N 2.428 123.017 120.500 0.149 0.000 2.148 71 R HA -0.160 4.179 4.340 -0.000 0.000 0.227 71 R C 1.729 178.102 176.300 0.122 0.000 1.103 71 R CA 1.702 57.864 56.100 0.102 0.000 0.983 71 R CB -0.260 30.057 30.300 0.028 0.000 0.874 71 R HN 0.667 nan 8.270 nan 0.000 0.451 72 N N 1.675 120.430 118.700 0.092 0.000 2.223 72 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 72 N C 0.762 176.415 175.510 0.239 0.000 1.016 72 N CA 1.710 54.815 53.050 0.091 0.000 0.863 72 N CB 0.082 38.575 38.487 0.010 0.000 0.983 72 N HN 0.247 nan 8.380 nan 0.000 0.429 73 N N -1.146 117.757 118.700 0.338 0.000 2.081 73 N HA 0.067 4.807 4.740 -0.000 0.000 0.230 73 N C 0.097 175.974 175.510 0.611 0.000 1.351 73 N CA -0.179 53.248 53.050 0.629 0.000 0.840 73 N CB -0.122 38.660 38.487 0.492 0.000 1.189 73 N HN 0.072 nan 8.380 nan 0.000 0.503 74 L N -0.090 121.344 121.223 0.350 0.000 4.232 74 L HA -0.240 4.100 4.340 -0.000 0.000 0.415 74 L C -1.112 175.832 176.870 0.124 0.000 1.168 74 L CA 0.585 55.519 54.840 0.155 0.000 0.966 74 L CB -2.015 40.024 42.059 -0.033 0.000 2.052 74 L HN 0.297 nan 8.230 nan 0.000 0.887 75 Y N -0.705 119.642 120.300 0.078 0.000 2.511 75 Y HA 0.298 4.848 4.550 -0.000 0.000 0.332 75 Y C 0.938 176.895 175.900 0.096 0.000 1.177 75 Y CA 0.148 58.276 58.100 0.046 0.000 1.422 75 Y CB 0.531 39.022 38.460 0.051 0.000 1.271 75 Y HN -0.116 nan 8.280 nan 0.000 0.550 76 V N 6.844 126.815 119.914 0.097 0.000 2.479 76 V HA -0.082 4.037 4.120 -0.000 0.000 0.281 76 V C 0.894 177.246 176.094 0.431 0.000 1.031 76 V CA 0.439 62.882 62.300 0.237 0.000 1.038 76 V CB 0.491 32.439 31.823 0.209 0.000 0.981 76 V HN 0.906 nan 8.190 nan 0.000 0.478 77 M N 3.520 123.342 119.600 0.371 0.000 2.510 77 M HA 0.342 4.822 4.480 -0.000 0.000 0.256 77 M C 0.985 177.517 176.300 0.387 0.000 1.132 77 M CA 0.916 56.450 55.300 0.389 0.000 1.105 77 M CB 0.409 33.111 32.600 0.170 0.000 1.375 77 M HN 0.858 nan 8.290 nan 0.000 0.477 78 G N -0.372 108.588 108.800 0.267 0.000 2.344 78 G HA2 0.323 4.283 3.960 -0.000 0.000 0.282 78 G HA3 0.323 4.283 3.960 -0.000 0.000 0.282 78 G C -2.223 172.825 174.900 0.246 0.000 1.281 78 G CA -0.748 44.385 45.100 0.055 0.000 0.877 78 G HN 0.293 nan 8.290 nan 0.000 0.494 79 Y N -1.306 119.044 120.300 0.082 0.000 2.656 79 Y HA 0.844 5.394 4.550 -0.001 0.000 0.334 79 Y C -0.214 175.851 175.900 0.276 0.000 1.179 79 Y CA -0.713 57.476 58.100 0.148 0.000 1.050 79 Y CB 1.303 39.850 38.460 0.145 0.000 1.308 79 Y HN 1.354 nan 8.280 nan 0.000 0.456 80 S N 0.411 116.303 115.700 0.321 0.000 2.599 80 S HA 0.780 5.250 4.470 -0.000 0.000 0.294 80 S C -1.757 173.050 174.600 0.346 0.000 1.094 80 S CA -0.542 57.828 58.200 0.283 0.000 0.931 80 S CB 2.432 65.759 63.200 0.212 0.000 1.093 80 S HN 0.991 nan 8.310 nan 0.000 0.488 81 D N -0.712 119.886 120.400 0.330 0.000 2.756 81 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 81 D C -3.465 172.980 176.300 0.241 0.000 1.186 81 D CA -1.919 52.237 54.000 0.260 0.000 0.845 81 D CB 1.466 42.413 40.800 0.244 0.000 1.610 81 D HN 0.230 nan 8.370 nan 0.000 0.465 82 P HA 0.222 nan 4.420 nan 0.000 0.271 82 P C -1.074 176.374 177.300 0.247 0.000 1.233 82 P CA -0.117 63.079 63.100 0.161 0.000 0.764 82 P CB -0.081 31.677 31.700 0.097 0.000 0.825 83 F N 4.211 124.190 119.950 0.048 0.000 2.671 83 F HA 0.361 4.888 4.527 -0.001 0.000 0.332 83 F C -0.270 175.539 175.800 0.015 0.000 1.189 83 F CA -0.704 57.320 58.000 0.041 0.000 0.988 83 F CB 0.701 39.734 39.000 0.055 0.000 1.258 83 F HN 0.220 nan 8.300 nan 0.000 0.471 84 N N 4.043 122.381 118.700 -0.604 0.000 2.740 84 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 84 N C 0.997 176.353 175.510 -0.257 0.000 1.062 84 N CA 1.562 54.278 53.050 -0.557 0.000 0.704 84 N CB -1.322 36.622 38.487 -0.905 0.000 0.968 84 N HN 1.507 nan 8.380 nan 0.000 0.547 85 G N -1.961 106.759 108.800 -0.134 0.000 2.189 85 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 85 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 85 G C 0.025 174.910 174.900 -0.026 0.000 0.975 85 G CA 0.509 45.572 45.100 -0.061 0.000 0.644 85 G HN 0.558 nan 8.290 nan 0.000 0.537 86 N N -0.500 118.189 118.700 -0.018 0.000 2.466 86 N HA 0.437 5.176 4.740 -0.000 0.000 0.294 86 N C 0.055 175.623 175.510 0.096 0.000 1.129 86 N CA -0.195 52.878 53.050 0.040 0.000 0.931 86 N CB 1.543 40.058 38.487 0.047 0.000 1.193 86 N HN 0.302 nan 8.380 nan 0.000 0.500 87 c N 2.186 120.852 118.600 0.110 0.000 2.520 87 c HA 0.245 4.814 4.570 -0.000 0.000 0.369 87 c C 0.830 175.018 174.090 0.163 0.000 1.244 87 c CA -0.585 55.831 56.329 0.145 0.000 1.677 87 c CB -1.554 41.039 42.510 0.137 0.000 2.324 87 c HN 0.536 nan 8.230 nan 0.000 0.557 88 R N 5.364 125.938 120.500 0.123 0.000 2.196 88 R HA 0.424 4.764 4.340 -0.000 0.000 0.340 88 R C -0.994 175.141 176.300 -0.275 0.000 1.043 88 R CA -0.349 55.687 56.100 -0.105 0.000 0.883 88 R CB 0.331 30.612 30.300 -0.032 0.000 1.078 88 R HN 0.852 nan 8.270 nan 0.000 0.462 89 Y N 1.340 121.416 120.300 -0.373 0.000 2.387 89 Y HA 0.477 5.027 4.550 -0.000 0.000 0.336 89 Y C -0.763 174.775 175.900 -0.603 0.000 1.067 89 Y CA -1.038 56.861 58.100 -0.334 0.000 1.114 89 Y CB 1.217 39.573 38.460 -0.173 0.000 1.208 89 Y HN 0.386 nan 8.280 nan 0.000 0.458 90 H N 5.219 124.024 119.070 -0.442 0.000 2.906 90 H HA 0.529 5.084 4.556 -0.001 0.000 0.324 90 H C -1.156 173.900 175.328 -0.452 0.000 0.973 90 H CA -0.617 55.080 56.048 -0.586 0.000 1.321 90 H CB 1.884 30.969 29.762 -1.128 0.000 1.535 90 H HN 0.679 nan 8.280 nan 0.000 0.518 91 I N 2.758 123.219 120.570 -0.181 0.000 2.569 91 I HA 0.187 4.357 4.170 -0.000 0.000 0.296 91 I C -0.126 175.881 176.117 -0.184 0.000 1.028 91 I CA -0.913 60.313 61.300 -0.122 0.000 1.082 91 I CB 1.610 39.627 38.000 0.028 0.000 1.264 91 I HN 0.271 nan 8.210 nan 0.000 0.429 92 F N 3.838 123.793 119.950 0.009 0.000 2.602 92 F HA -0.032 4.494 4.527 -0.001 0.000 0.367 92 F C 1.701 177.496 175.800 -0.008 0.000 1.126 92 F CA -0.050 57.934 58.000 -0.026 0.000 1.321 92 F CB 0.246 39.266 39.000 0.035 0.000 1.094 92 F HN 0.579 nan 8.300 nan 0.000 0.594 93 N N 0.984 119.791 118.700 0.178 0.000 2.571 93 N HA -0.136 4.603 4.740 -0.000 0.000 0.189 93 N C 0.331 175.912 175.510 0.119 0.000 1.154 93 N CA 0.904 54.020 53.050 0.111 0.000 0.907 93 N CB -0.654 37.886 38.487 0.089 0.000 0.977 93 N HN 0.645 nan 8.380 nan 0.000 0.449 94 D N -0.495 119.998 120.400 0.155 0.000 2.431 94 D HA 0.046 4.685 4.640 -0.000 0.000 0.213 94 D C -0.130 176.230 176.300 0.101 0.000 1.130 94 D CA -0.412 53.650 54.000 0.102 0.000 0.834 94 D CB 0.136 40.981 40.800 0.075 0.000 0.985 94 D HN 0.111 nan 8.370 nan 0.000 0.504 95 I N 2.641 123.296 120.570 0.141 0.000 2.312 95 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 95 I C 1.477 177.638 176.117 0.073 0.000 1.031 95 I CA 0.051 61.416 61.300 0.108 0.000 1.293 95 I CB 1.035 39.113 38.000 0.129 0.000 1.403 95 I HN -0.044 nan 8.210 nan 0.000 0.484 96 T N 1.690 116.277 114.554 0.054 0.000 3.071 96 T HA 0.303 4.652 4.350 -0.000 0.000 0.239 96 T C 1.033 175.752 174.700 0.031 0.000 0.997 96 T CA 0.528 62.653 62.100 0.042 0.000 1.134 96 T CB 0.726 69.616 68.868 0.037 0.000 0.928 96 T HN 0.576 nan 8.240 nan 0.000 0.453 97 G N 1.095 109.911 108.800 0.028 0.000 2.825 97 G HA2 0.305 4.264 3.960 -0.000 0.000 0.191 97 G HA3 0.305 4.264 3.960 -0.000 0.000 0.191 97 G C 1.150 176.059 174.900 0.015 0.000 1.708 97 G CA 0.526 45.638 45.100 0.020 0.000 0.813 97 G HN 0.241 nan 8.290 nan 0.000 0.799 98 T N 1.255 115.822 114.554 0.022 0.000 2.746 98 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 98 T C 1.966 176.689 174.700 0.038 0.000 1.039 98 T CA 1.772 63.887 62.100 0.026 0.000 1.142 98 T CB -0.191 68.698 68.868 0.034 0.000 0.866 98 T HN 0.376 nan 8.240 nan 0.000 0.444 99 E N 1.005 121.243 120.200 0.063 0.000 2.038 99 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 99 E C 2.464 179.044 176.600 -0.034 0.000 1.000 99 E CA 1.032 57.477 56.400 0.075 0.000 0.803 99 E CB -0.207 29.566 29.700 0.121 0.000 0.750 99 E HN 0.366 nan 8.360 nan 0.000 0.448 100 R N 0.393 120.886 120.500 -0.012 0.000 2.117 100 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 100 R C 2.104 178.355 176.300 -0.082 0.000 1.143 100 R CA 1.981 58.063 56.100 -0.030 0.000 0.968 100 R CB -0.169 30.136 30.300 0.008 0.000 0.863 100 R HN 0.128 nan 8.270 nan 0.000 0.444 101 T N 0.535 115.048 114.554 -0.068 0.000 2.812 101 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 101 T C 1.354 175.976 174.700 -0.129 0.000 1.042 101 T CA 1.355 63.395 62.100 -0.100 0.000 1.140 101 T CB -0.280 68.556 68.868 -0.053 0.000 0.870 101 T HN 0.361 nan 8.240 nan 0.000 0.445 102 N N 0.992 119.637 118.700 -0.090 0.000 2.166 102 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 102 N C 1.863 177.224 175.510 -0.248 0.000 1.019 102 N CA 0.556 53.548 53.050 -0.097 0.000 0.856 102 N CB -0.810 37.701 38.487 0.040 0.000 0.993 102 N HN 0.171 nan 8.380 nan 0.000 0.426 103 V N 1.126 120.854 119.914 -0.310 0.000 2.270 103 V HA -0.215 3.904 4.120 -0.000 0.000 0.245 103 V C 2.214 178.164 176.094 -0.241 0.000 1.043 103 V CA 1.966 64.077 62.300 -0.315 0.000 1.014 103 V CB -0.365 31.326 31.823 -0.219 0.000 0.645 103 V HN 0.364 nan 8.190 nan 0.000 0.447 104 E N -0.042 119.973 120.200 -0.309 0.000 2.033 104 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 104 E C 1.997 178.337 176.600 -0.433 0.000 1.011 104 E CA 2.083 58.115 56.400 -0.613 0.000 0.815 104 E CB -0.258 28.925 29.700 -0.862 0.000 0.755 104 E HN 0.687 nan 8.360 nan 0.000 0.451 105 N N -0.085 118.442 118.700 -0.287 0.000 2.104 105 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 105 N C 1.852 177.299 175.510 -0.105 0.000 1.024 105 N CA 1.885 54.832 53.050 -0.170 0.000 0.853 105 N CB -0.811 37.613 38.487 -0.105 0.000 1.008 105 N HN 0.223 nan 8.380 nan 0.000 0.424 106 T N 1.816 116.308 114.554 -0.103 0.000 2.701 106 T HA 0.051 4.400 4.350 -0.000 0.000 0.263 106 T C 2.161 176.848 174.700 -0.022 0.000 1.040 106 T CA 0.505 62.580 62.100 -0.041 0.000 1.147 106 T CB -0.354 68.478 68.868 -0.060 0.000 0.865 106 T HN 0.109 nan 8.240 nan 0.000 0.426 107 L N 0.343 121.539 121.223 -0.046 0.000 2.081 107 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 107 L C 1.590 178.478 176.870 0.030 0.000 1.080 107 L CA 0.907 55.758 54.840 0.018 0.000 0.754 107 L CB -0.385 41.696 42.059 0.036 0.000 0.893 107 L HN 0.371 nan 8.230 nan 0.000 0.433 108 c N -1.186 117.400 118.600 -0.023 0.000 2.742 108 c HA 0.148 4.718 4.570 -0.000 0.000 0.283 108 c C 2.357 176.441 174.090 -0.010 0.000 1.451 108 c CA -0.160 56.169 56.329 -0.000 0.000 1.785 108 c CB -1.030 41.466 42.510 -0.025 0.000 2.664 108 c HN 0.547 nan 8.230 nan 0.000 0.544 109 S N 0.768 116.465 115.700 -0.004 0.000 2.356 109 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 109 S C 1.375 175.982 174.600 0.011 0.000 1.032 109 S CA 1.632 59.833 58.200 0.001 0.000 1.005 109 S CB -0.317 62.891 63.200 0.014 0.000 0.867 109 S HN 0.489 nan 8.310 nan 0.000 0.449 110 S N 1.721 117.435 115.700 0.023 0.000 2.582 110 S HA 0.332 4.801 4.470 -0.000 0.000 0.234 110 S C 0.197 174.812 174.600 0.026 0.000 0.961 110 S CA -0.259 57.955 58.200 0.024 0.000 0.953 110 S CB 0.072 63.289 63.200 0.029 0.000 0.800 110 S HN 0.697 nan 8.310 nan 0.000 0.471 111 S N 1.152 116.868 115.700 0.028 0.000 2.462 111 S HA 0.368 4.838 4.470 -0.000 0.000 0.294 111 S C 1.101 175.715 174.600 0.023 0.000 1.144 111 S CA -0.548 57.670 58.200 0.031 0.000 1.088 111 S CB 1.695 64.924 63.200 0.049 0.000 1.009 111 S HN 0.247 nan 8.310 nan 0.000 0.484 112 S N 1.962 117.673 115.700 0.019 0.000 2.414 112 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 112 S C 0.840 175.451 174.600 0.018 0.000 1.022 112 S CA 0.362 58.570 58.200 0.014 0.000 0.958 112 S CB -0.623 62.582 63.200 0.009 0.000 0.797 112 S HN 1.078 nan 8.310 nan 0.000 0.493 113 S N 0.474 116.189 115.700 0.026 0.000 2.536 113 S HA 0.799 5.269 4.470 -0.000 0.000 0.298 113 S C -0.781 173.859 174.600 0.065 0.000 1.083 113 S CA -1.099 57.121 58.200 0.034 0.000 0.995 113 S CB 2.091 65.302 63.200 0.017 0.000 1.058 113 S HN 0.451 nan 8.310 nan 0.000 0.488 114 R N 0.870 121.427 120.500 0.095 0.000 2.740 114 R HA 0.661 5.000 4.340 -0.000 0.000 0.273 114 R C -1.887 174.503 176.300 0.150 0.000 0.998 114 R CA -0.761 55.451 56.100 0.186 0.000 0.900 114 R CB 1.769 32.230 30.300 0.268 0.000 1.223 114 R HN 0.900 nan 8.270 nan 0.000 0.466 115 D N 0.545 120.980 120.400 0.059 0.000 2.859 115 D HA 0.362 5.002 4.640 -0.000 0.000 0.223 115 D C -1.200 174.687 176.300 -0.688 0.000 1.218 115 D CA -0.710 53.208 54.000 -0.136 0.000 0.850 115 D CB 1.833 42.602 40.800 -0.052 0.000 1.656 115 D HN 0.551 nan 8.370 nan 0.000 0.484 116 A N 1.872 124.191 122.820 -0.835 0.000 2.366 116 A HA 0.441 4.761 4.320 -0.000 0.000 0.272 116 A C 0.094 177.225 177.584 -0.754 0.000 1.135 116 A CA -0.555 50.726 52.037 -1.260 0.000 0.804 116 A CB 0.379 19.005 19.000 -0.623 0.000 1.064 116 A HN 0.506 nan 8.150 nan 0.000 0.499 117 K N 4.291 124.148 120.400 -0.904 0.000 2.579 117 K HA 0.392 4.712 4.320 -0.000 0.000 0.225 117 K C -2.966 173.351 176.600 -0.472 0.000 0.992 117 K CA -1.893 54.025 56.287 -0.615 0.000 1.018 117 K CB 1.078 33.213 32.500 -0.608 0.000 1.249 117 K HN 0.356 nan 8.250 nan 0.000 0.489 118 P HA -0.044 nan 4.420 nan 0.000 0.267 118 P C -0.425 176.764 177.300 -0.186 0.000 1.201 118 P CA 0.177 63.145 63.100 -0.220 0.000 0.775 118 P CB 0.524 32.141 31.700 -0.138 0.000 0.854 119 I N 2.866 123.276 120.570 -0.266 0.000 2.347 119 I HA 0.061 4.230 4.170 -0.000 0.000 0.294 119 I C 0.896 176.776 176.117 -0.395 0.000 1.090 119 I CA -0.036 60.976 61.300 -0.479 0.000 1.314 119 I CB -0.069 37.429 38.000 -0.837 0.000 1.423 119 I HN 0.206 nan 8.210 nan 0.000 0.503 120 N N 7.891 126.454 118.700 -0.227 0.000 2.926 120 N HA 0.065 4.804 4.740 -0.000 0.000 0.284 120 N C -1.045 174.625 175.510 0.267 0.000 1.303 120 N CA 0.267 53.346 53.050 0.049 0.000 1.062 120 N CB -0.559 38.003 38.487 0.124 0.000 1.389 120 N HN 0.581 nan 8.380 nan 0.000 0.538 121 Y N -3.429 116.981 120.300 0.184 0.000 2.786 121 Y HA 0.236 4.786 4.550 -0.000 0.000 0.365 121 Y C -0.531 175.580 175.900 0.352 0.000 1.171 121 Y CA -1.926 56.305 58.100 0.219 0.000 1.214 121 Y CB 0.012 38.591 38.460 0.199 0.000 1.411 121 Y HN -0.050 nan 8.280 nan 0.000 0.485 122 N N 0.076 119.018 118.700 0.403 0.000 2.322 122 N HA 0.375 5.114 4.740 -0.000 0.000 0.270 122 N C 0.454 176.015 175.510 0.085 0.000 1.286 122 N CA -0.042 53.153 53.050 0.242 0.000 0.948 122 N CB 0.878 39.435 38.487 0.117 0.000 1.164 122 N HN 0.918 nan 8.380 nan 0.000 0.551 123 S N -1.732 113.711 115.700 -0.429 0.000 2.557 123 S HA 0.233 4.703 4.470 -0.000 0.000 0.223 123 S C 0.417 174.778 174.600 -0.398 0.000 0.969 123 S CA -0.760 56.865 58.200 -0.958 0.000 0.927 123 S CB -0.758 61.423 63.200 -1.698 0.000 0.806 123 S HN 0.436 nan 8.310 nan 0.000 0.489 124 L N 2.019 123.155 121.223 -0.145 0.000 2.525 124 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 124 L C 1.404 178.239 176.870 -0.058 0.000 1.218 124 L CA -0.186 54.612 54.840 -0.070 0.000 0.878 124 L CB 0.082 42.158 42.059 0.029 0.000 1.127 124 L HN 0.248 nan 8.230 nan 0.000 0.492 125 Y N 1.367 121.676 120.300 0.015 0.000 2.102 125 Y HA -0.376 4.174 4.550 -0.000 0.000 0.280 125 Y C 2.754 178.658 175.900 0.006 0.000 1.178 125 Y CA 1.621 59.722 58.100 0.000 0.000 1.146 125 Y CB -0.100 38.360 38.460 -0.001 0.000 0.968 125 Y HN 0.870 nan 8.280 nan 0.000 0.504 126 S N -0.949 114.870 115.700 0.197 0.000 2.365 126 S HA -0.258 4.211 4.470 -0.000 0.000 0.225 126 S C 1.872 176.516 174.600 0.073 0.000 1.039 126 S CA 1.832 60.097 58.200 0.108 0.000 1.033 126 S CB -1.205 62.047 63.200 0.086 0.000 0.887 126 S HN 0.417 nan 8.310 nan 0.000 0.447 127 T N 3.334 117.934 114.554 0.076 0.000 2.643 127 T HA 0.057 4.407 4.350 -0.000 0.000 0.264 127 T C 1.816 176.513 174.700 -0.006 0.000 1.045 127 T CA 1.611 63.745 62.100 0.057 0.000 1.155 127 T CB -0.662 68.284 68.868 0.130 0.000 0.863 127 T HN 0.300 nan 8.240 nan 0.000 0.420 128 L N 0.593 121.856 121.223 0.067 0.000 2.042 128 L HA -0.135 4.204 4.340 -0.000 0.000 0.210 128 L C 2.717 179.589 176.870 0.003 0.000 1.076 128 L CA 1.513 56.384 54.840 0.052 0.000 0.749 128 L CB -0.637 41.529 42.059 0.179 0.000 0.893 128 L HN 0.354 nan 8.230 nan 0.000 0.432 129 E N 0.055 120.284 120.200 0.049 0.000 2.047 129 E HA -0.255 4.094 4.350 -0.000 0.000 0.191 129 E C 2.074 178.660 176.600 -0.023 0.000 0.987 129 E CA 1.103 57.511 56.400 0.014 0.000 0.799 129 E CB -0.004 29.710 29.700 0.023 0.000 0.752 129 E HN 0.172 nan 8.360 nan 0.000 0.449 130 K N 1.555 121.940 120.400 -0.026 0.000 2.020 130 K HA -0.185 4.134 4.320 -0.000 0.000 0.212 130 K C 1.823 178.372 176.600 -0.085 0.000 1.050 130 K CA 1.581 57.843 56.287 -0.041 0.000 0.929 130 K CB -0.002 32.480 32.500 -0.029 0.000 0.714 130 K HN -0.134 nan 8.250 nan 0.000 0.443 131 K N 0.025 120.321 120.400 -0.173 0.000 2.097 131 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 131 K C 2.000 178.511 176.600 -0.147 0.000 1.050 131 K CA 1.252 57.375 56.287 -0.274 0.000 0.938 131 K CB -0.434 31.606 32.500 -0.767 0.000 0.718 131 K HN 0.287 nan 8.250 nan 0.000 0.442 132 A N 1.212 123.975 122.820 -0.095 0.000 2.216 132 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 132 A C 0.007 177.573 177.584 -0.029 0.000 1.160 132 A CA 0.545 52.561 52.037 -0.035 0.000 0.725 132 A CB -0.444 18.547 19.000 -0.016 0.000 0.784 132 A HN 0.457 nan 8.150 nan 0.000 0.472 133 E N -1.164 119.013 120.200 -0.038 0.000 2.252 133 E HA -0.158 4.192 4.350 -0.000 0.000 0.218 133 E C -0.264 176.322 176.600 -0.022 0.000 1.253 133 E CA 0.439 56.823 56.400 -0.026 0.000 0.705 133 E CB -2.332 27.358 29.700 -0.018 0.000 1.172 133 E HN 0.830 nan 8.360 nan 0.000 0.369 134 V N -2.590 117.309 119.914 -0.025 0.000 2.914 134 V HA 0.399 4.518 4.120 -0.000 0.000 0.314 134 V C 0.962 177.042 176.094 -0.023 0.000 1.084 134 V CA -0.699 61.585 62.300 -0.026 0.000 0.963 134 V CB 2.067 33.869 31.823 -0.035 0.000 1.025 134 V HN 0.064 nan 8.190 nan 0.000 0.432 135 N N 1.339 120.026 118.700 -0.023 0.000 2.166 135 N HA -0.043 4.696 4.740 -0.000 0.000 0.186 135 N C 0.596 176.093 175.510 -0.022 0.000 1.019 135 N CA 1.638 54.677 53.050 -0.018 0.000 0.856 135 N CB 0.180 38.656 38.487 -0.018 0.000 0.993 135 N HN 1.030 nan 8.380 nan 0.000 0.426 136 S N -2.016 113.663 115.700 -0.036 0.000 2.552 136 S HA 0.268 4.738 4.470 -0.000 0.000 0.272 136 S C 0.186 174.741 174.600 -0.076 0.000 1.150 136 S CA -0.865 57.303 58.200 -0.053 0.000 0.849 136 S CB 0.778 63.944 63.200 -0.056 0.000 1.113 136 S HN 0.329 nan 8.310 nan 0.000 0.458 137 R N 1.647 122.078 120.500 -0.115 0.000 2.316 137 R HA 0.031 4.371 4.340 -0.000 0.000 0.202 137 R C 1.672 177.879 176.300 -0.155 0.000 1.029 137 R CA 1.478 57.491 56.100 -0.144 0.000 1.018 137 R CB -0.756 29.407 30.300 -0.228 0.000 0.888 137 R HN 0.615 nan 8.270 nan 0.000 0.471 138 S N 1.141 116.762 115.700 -0.131 0.000 2.420 138 S HA -0.231 4.238 4.470 -0.000 0.000 0.237 138 S C 1.704 176.244 174.600 -0.099 0.000 1.023 138 S CA 1.284 59.421 58.200 -0.104 0.000 0.991 138 S CB -0.198 62.959 63.200 -0.071 0.000 0.792 138 S HN 0.567 nan 8.310 nan 0.000 0.488 139 Q N 0.142 119.888 119.800 -0.090 0.000 2.392 139 Q HA 0.292 4.631 4.340 -0.000 0.000 0.203 139 Q C -0.495 175.450 176.000 -0.092 0.000 0.917 139 Q CA 0.044 55.801 55.803 -0.076 0.000 0.939 139 Q CB 0.563 29.267 28.738 -0.057 0.000 1.063 139 Q HN 0.388 nan 8.270 nan 0.000 0.516 140 V N 2.427 122.271 119.914 -0.117 0.000 2.348 140 V HA 0.092 4.212 4.120 -0.000 0.000 0.270 140 V C 0.142 176.117 176.094 -0.199 0.000 1.037 140 V CA -0.319 61.904 62.300 -0.128 0.000 0.872 140 V CB 1.105 32.860 31.823 -0.113 0.000 1.002 140 V HN 0.224 nan 8.190 nan 0.000 0.464 141 Q N 3.874 123.556 119.800 -0.198 0.000 2.392 141 Q HA 0.425 4.765 4.340 -0.000 0.000 0.262 141 Q C -0.654 175.112 176.000 -0.390 0.000 1.003 141 Q CA 0.019 55.645 55.803 -0.296 0.000 0.888 141 Q CB 1.242 29.856 28.738 -0.206 0.000 1.260 141 Q HN 0.580 nan 8.270 nan 0.000 0.435 142 L N 0.177 120.965 121.223 -0.724 0.000 2.304 142 L HA 0.871 5.211 4.340 -0.000 0.000 0.268 142 L C 0.267 176.791 176.870 -0.578 0.000 1.010 142 L CA -0.758 53.664 54.840 -0.697 0.000 0.813 142 L CB 1.968 43.423 42.059 -1.005 0.000 1.315 142 L HN 0.829 nan 8.230 nan 0.000 0.445 143 G N -0.084 108.568 108.800 -0.246 0.000 2.358 143 G HA2 0.158 4.118 3.960 -0.000 0.000 0.303 143 G HA3 0.158 4.118 3.960 -0.000 0.000 0.303 143 G C -0.126 174.664 174.900 -0.183 0.000 1.537 143 G CA -0.801 44.238 45.100 -0.102 0.000 0.928 143 G HN 0.272 nan 8.290 nan 0.000 0.656 144 I N 0.409 120.777 120.570 -0.337 0.000 2.252 144 I HA -0.108 4.061 4.170 -0.000 0.000 0.245 144 I C 2.835 178.838 176.117 -0.191 0.000 1.102 144 I CA 1.654 62.745 61.300 -0.348 0.000 1.385 144 I CB -0.933 36.617 38.000 -0.751 0.000 1.064 144 I HN 0.672 nan 8.210 nan 0.000 0.414 145 Q N 0.559 120.246 119.800 -0.188 0.000 2.084 145 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 145 Q C 2.287 178.235 176.000 -0.086 0.000 0.978 145 Q CA 1.381 57.115 55.803 -0.115 0.000 0.844 145 Q CB -0.235 28.445 28.738 -0.097 0.000 0.898 145 Q HN 0.460 nan 8.270 nan 0.000 0.426 146 I N -0.161 120.352 120.570 -0.095 0.000 2.226 146 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 146 I C 2.000 178.092 176.117 -0.042 0.000 1.100 146 I CA 0.613 61.867 61.300 -0.076 0.000 1.374 146 I CB -0.186 37.749 38.000 -0.109 0.000 1.057 146 I HN 0.244 nan 8.210 nan 0.000 0.413 147 L N 0.185 121.385 121.223 -0.039 0.000 2.017 147 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 147 L C 2.650 179.546 176.870 0.043 0.000 1.073 147 L CA 2.074 56.932 54.840 0.031 0.000 0.745 147 L CB -0.852 41.233 42.059 0.042 0.000 0.894 147 L HN 0.153 nan 8.230 nan 0.000 0.432 148 S N -1.316 114.376 115.700 -0.013 0.000 2.359 148 S HA -0.211 4.258 4.470 -0.000 0.000 0.224 148 S C 2.118 176.689 174.600 -0.048 0.000 1.035 148 S CA 1.804 59.981 58.200 -0.038 0.000 1.018 148 S CB -0.465 62.696 63.200 -0.065 0.000 0.876 148 S HN 0.653 nan 8.310 nan 0.000 0.448 149 S N 1.127 116.798 115.700 -0.047 0.000 2.368 149 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 149 S C 1.572 176.133 174.600 -0.065 0.000 1.030 149 S CA 1.298 59.466 58.200 -0.054 0.000 0.999 149 S CB -0.589 62.582 63.200 -0.047 0.000 0.844 149 S HN 0.569 nan 8.310 nan 0.000 0.459 150 D N 1.394 121.779 120.400 -0.026 0.000 2.117 150 D HA -0.011 4.629 4.640 -0.000 0.000 0.197 150 D C 1.809 177.982 176.300 -0.212 0.000 0.987 150 D CA 0.715 54.707 54.000 -0.014 0.000 0.829 150 D CB -0.378 40.538 40.800 0.193 0.000 0.961 150 D HN 0.330 nan 8.370 nan 0.000 0.460 151 I N 0.867 121.339 120.570 -0.164 0.000 2.194 151 I HA -0.231 3.938 4.170 -0.000 0.000 0.246 151 I C 2.449 178.350 176.117 -0.359 0.000 1.093 151 I CA 1.490 62.553 61.300 -0.395 0.000 1.355 151 I CB -0.350 37.559 38.000 -0.152 0.000 1.046 151 I HN 0.039 nan 8.210 nan 0.000 0.413 152 G N 0.377 109.054 108.800 -0.204 0.000 2.422 152 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 152 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 152 G C 1.700 176.504 174.900 -0.160 0.000 1.140 152 G CA 0.411 45.424 45.100 -0.145 0.000 0.775 152 G HN 0.343 nan 8.290 nan 0.000 0.545 153 K N -0.529 119.747 120.400 -0.207 0.000 2.365 153 K HA 0.267 4.587 4.320 -0.000 0.000 0.197 153 K C 1.901 178.317 176.600 -0.306 0.000 1.042 153 K CA 0.291 56.470 56.287 -0.179 0.000 0.987 153 K CB 0.125 32.534 32.500 -0.152 0.000 0.779 153 K HN 0.357 nan 8.250 nan 0.000 0.484 154 I N -0.857 119.383 120.570 -0.551 0.000 3.136 154 I HA -0.041 4.129 4.170 -0.000 0.000 0.262 154 I C 0.958 176.797 176.117 -0.463 0.000 1.132 154 I CA -0.112 60.644 61.300 -0.907 0.000 1.450 154 I CB 0.301 37.438 38.000 -1.438 0.000 1.315 154 I HN -0.112 nan 8.210 nan 0.000 0.460 155 S N 0.932 116.410 115.700 -0.370 0.000 2.525 155 S HA 0.235 4.705 4.470 -0.000 0.000 0.285 155 S C 1.149 175.767 174.600 0.029 0.000 1.283 155 S CA 0.768 58.891 58.200 -0.129 0.000 1.072 155 S CB 0.302 63.427 63.200 -0.125 0.000 0.867 155 S HN 0.714 nan 8.310 nan 0.000 0.492 156 G N 3.623 112.542 108.800 0.199 0.000 2.189 156 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.267 156 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.267 156 G C 0.008 175.178 174.900 0.449 0.000 0.975 156 G CA 0.284 45.608 45.100 0.373 0.000 0.644 156 G HN 0.721 nan 8.290 nan 0.000 0.537 157 Q N 0.619 120.562 119.800 0.239 0.000 2.314 157 Q HA 0.469 4.809 4.340 -0.000 0.000 0.257 157 Q C 1.264 177.317 176.000 0.088 0.000 0.975 157 Q CA 0.504 56.436 55.803 0.214 0.000 0.933 157 Q CB 1.463 30.317 28.738 0.193 0.000 1.195 157 Q HN 0.229 nan 8.270 nan 0.000 0.426 158 S N 1.992 117.833 115.700 0.235 0.000 2.383 158 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 158 S C 0.362 174.844 174.600 -0.197 0.000 1.030 158 S CA 0.923 59.173 58.200 0.083 0.000 1.002 158 S CB 0.378 63.800 63.200 0.369 0.000 0.829 158 S HN 0.543 nan 8.310 nan 0.000 0.467 159 S N 0.331 115.987 115.700 -0.073 0.000 2.538 159 S HA 0.716 5.185 4.470 -0.000 0.000 0.288 159 S C -1.086 173.505 174.600 -0.014 0.000 1.108 159 S CA -0.767 57.328 58.200 -0.175 0.000 0.971 159 S CB 1.682 64.835 63.200 -0.080 0.000 1.041 159 S HN 0.439 nan 8.310 nan 0.000 0.483 160 F N -1.183 118.739 119.950 -0.046 0.000 2.654 160 F HA 0.707 5.233 4.527 -0.001 0.000 0.308 160 F C -0.012 175.796 175.800 0.012 0.000 1.108 160 F CA -1.156 56.832 58.000 -0.020 0.000 0.957 160 F CB 0.338 39.317 39.000 -0.036 0.000 1.309 160 F HN 0.494 nan 8.300 nan 0.000 0.446 161 T N -1.930 112.773 114.554 0.249 0.000 2.868 161 T HA 0.181 4.530 4.350 -0.000 0.000 0.292 161 T C 0.419 175.309 174.700 0.316 0.000 1.028 161 T CA -0.207 61.994 62.100 0.168 0.000 1.059 161 T CB 0.902 69.840 68.868 0.117 0.000 0.991 161 T HN 0.598 nan 8.240 nan 0.000 0.531 162 D N 0.265 120.814 120.400 0.248 0.000 2.158 162 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 162 D C 1.888 178.317 176.300 0.215 0.000 0.995 162 D CA 1.359 55.572 54.000 0.355 0.000 0.846 162 D CB -0.200 40.753 40.800 0.255 0.000 0.941 162 D HN 0.782 nan 8.370 nan 0.000 0.456 163 K N 0.112 120.580 120.400 0.113 0.000 2.009 163 K HA -0.147 4.172 4.320 -0.000 0.000 0.210 163 K C 1.938 178.600 176.600 0.102 0.000 1.049 163 K CA 1.691 58.014 56.287 0.059 0.000 0.929 163 K CB -0.127 32.398 32.500 0.042 0.000 0.714 163 K HN -0.012 nan 8.250 nan 0.000 0.440 164 T N 0.727 115.368 114.554 0.145 0.000 2.777 164 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 164 T C 1.657 176.432 174.700 0.125 0.000 1.040 164 T CA 1.590 63.757 62.100 0.111 0.000 1.141 164 T CB -0.150 68.791 68.868 0.121 0.000 0.868 164 T HN 0.438 nan 8.240 nan 0.000 0.444 165 E N 0.707 121.051 120.200 0.240 0.000 2.072 165 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 165 E C 2.374 179.184 176.600 0.350 0.000 0.985 165 E CA 0.934 57.487 56.400 0.254 0.000 0.801 165 E CB -0.171 29.859 29.700 0.551 0.000 0.750 165 E HN 0.457 nan 8.360 nan 0.000 0.452 166 A N 1.092 124.109 122.820 0.329 0.000 1.930 166 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 166 A C 2.036 179.699 177.584 0.133 0.000 1.175 166 A CA 1.517 53.706 52.037 0.253 0.000 0.627 166 A CB -0.284 18.698 19.000 -0.030 0.000 0.815 166 A HN 0.123 nan 8.150 nan 0.000 0.443 167 K N -1.305 119.149 120.400 0.090 0.000 2.025 167 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 167 K C 1.739 178.350 176.600 0.017 0.000 1.049 167 K CA 1.574 57.883 56.287 0.035 0.000 0.933 167 K CB -0.370 32.145 32.500 0.026 0.000 0.714 167 K HN 0.530 nan 8.250 nan 0.000 0.438 168 F N 1.694 121.592 119.950 -0.087 0.000 2.126 168 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 168 F C 1.547 177.277 175.800 -0.116 0.000 1.096 168 F CA 1.403 59.310 58.000 -0.155 0.000 1.255 168 F CB -0.368 38.455 39.000 -0.294 0.000 0.997 168 F HN -0.088 nan 8.300 nan 0.000 0.479 169 L N -0.130 120.808 121.223 -0.475 0.000 2.083 169 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 169 L C 2.605 179.326 176.870 -0.249 0.000 1.083 169 L CA 1.080 55.631 54.840 -0.482 0.000 0.752 169 L CB -0.735 41.383 42.059 0.098 0.000 0.899 169 L HN 0.256 nan 8.230 nan 0.000 0.433 170 L N -1.068 120.106 121.223 -0.082 0.000 2.012 170 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 170 L C 2.509 179.331 176.870 -0.079 0.000 1.073 170 L CA 1.041 55.890 54.840 0.016 0.000 0.748 170 L CB -0.481 41.587 42.059 0.016 0.000 0.891 170 L HN 0.070 nan 8.230 nan 0.000 0.431 171 V N -0.177 119.633 119.914 -0.174 0.000 2.307 171 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 171 V C 2.678 178.662 176.094 -0.184 0.000 1.045 171 V CA 1.841 64.038 62.300 -0.171 0.000 1.024 171 V CB -0.781 30.954 31.823 -0.146 0.000 0.651 171 V HN 0.480 nan 8.190 nan 0.000 0.449 172 A N -0.375 122.210 122.820 -0.392 0.000 1.898 172 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 172 A C 2.177 179.664 177.584 -0.162 0.000 1.181 172 A CA 1.710 53.540 52.037 -0.345 0.000 0.620 172 A CB -0.516 17.988 19.000 -0.828 0.000 0.819 172 A HN 0.478 nan 8.150 nan 0.000 0.442 173 I N -0.490 119.971 120.570 -0.181 0.000 2.226 173 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 173 I C 2.797 178.898 176.117 -0.028 0.000 1.100 173 I CA 1.502 62.740 61.300 -0.103 0.000 1.374 173 I CB -0.215 37.716 38.000 -0.115 0.000 1.057 173 I HN 0.432 nan 8.210 nan 0.000 0.413 174 Q N -0.275 119.536 119.800 0.019 0.000 2.137 174 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 174 Q C 2.154 178.204 176.000 0.083 0.000 0.960 174 Q CA 1.179 57.018 55.803 0.059 0.000 0.847 174 Q CB -0.007 28.741 28.738 0.017 0.000 0.915 174 Q HN 0.516 nan 8.270 nan 0.000 0.448 175 M N -0.507 119.145 119.600 0.086 0.000 2.595 175 M HA -0.030 4.449 4.480 -0.000 0.000 0.248 175 M C 1.348 177.827 176.300 0.299 0.000 1.119 175 M CA 0.516 55.944 55.300 0.213 0.000 1.079 175 M CB 0.535 33.238 32.600 0.173 0.000 1.472 175 M HN 0.029 nan 8.290 nan 0.000 0.501 176 V N -1.822 118.187 119.914 0.159 0.000 2.939 176 V HA 0.028 4.147 4.120 -0.000 0.000 0.228 176 V C 1.992 178.053 176.094 -0.053 0.000 1.162 176 V CA 0.967 63.341 62.300 0.123 0.000 1.222 176 V CB 0.197 32.137 31.823 0.195 0.000 1.053 176 V HN 0.214 nan 8.190 nan 0.000 0.504 177 S N 0.016 115.673 115.700 -0.071 0.000 2.357 177 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 177 S C 1.869 176.341 174.600 -0.212 0.000 1.031 177 S CA 1.256 59.351 58.200 -0.175 0.000 0.982 177 S CB -0.217 62.844 63.200 -0.231 0.000 0.853 177 S HN 0.527 nan 8.310 nan 0.000 0.458 178 E N 1.690 121.831 120.200 -0.098 0.000 2.106 178 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 178 E C 2.283 178.942 176.600 0.097 0.000 0.984 178 E CA 0.986 57.392 56.400 0.011 0.000 0.806 178 E CB -0.439 29.334 29.700 0.123 0.000 0.750 178 E HN 0.482 nan 8.360 nan 0.000 0.458 179 A N 1.464 124.330 122.820 0.078 0.000 1.969 179 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 179 A C 2.384 179.945 177.584 -0.038 0.000 1.169 179 A CA 1.726 53.831 52.037 0.113 0.000 0.635 179 A CB -0.369 18.764 19.000 0.222 0.000 0.810 179 A HN 0.255 nan 8.150 nan 0.000 0.445 180 A N -0.160 122.562 122.820 -0.164 0.000 1.897 180 A HA -0.077 4.242 4.320 -0.000 0.000 0.215 180 A C 2.226 179.675 177.584 -0.225 0.000 1.181 180 A CA 1.338 53.231 52.037 -0.241 0.000 0.620 180 A CB -0.392 18.441 19.000 -0.278 0.000 0.821 180 A HN 0.512 nan 8.150 nan 0.000 0.443 181 R N -1.974 118.312 120.500 -0.357 0.000 2.096 181 R HA 0.001 4.341 4.340 -0.000 0.000 0.235 181 R C -0.613 175.267 176.300 -0.699 0.000 1.127 181 R CA 0.814 56.517 56.100 -0.662 0.000 0.968 181 R CB -0.127 29.327 30.300 -1.410 0.000 0.861 181 R HN 0.460 nan 8.270 nan 0.000 0.440 182 F N 0.101 120.034 119.950 -0.029 0.000 2.460 182 F HA 0.304 4.830 4.527 -0.000 0.000 0.341 182 F C 0.808 176.666 175.800 0.098 0.000 1.130 182 F CA -0.920 57.142 58.000 0.103 0.000 0.962 182 F CB 1.783 40.879 39.000 0.161 0.000 1.171 182 F HN -0.333 nan 8.300 nan 0.000 0.436 183 K N 1.669 122.225 120.400 0.260 0.000 2.152 183 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 183 K C 1.590 178.312 176.600 0.204 0.000 1.048 183 K CA 1.523 57.913 56.287 0.173 0.000 0.933 183 K CB -0.163 32.424 32.500 0.147 0.000 0.721 183 K HN 0.677 nan 8.250 nan 0.000 0.447 184 Y N 1.549 121.982 120.300 0.221 0.000 2.165 184 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 184 Y C 1.764 177.733 175.900 0.115 0.000 1.155 184 Y CA 1.439 59.621 58.100 0.137 0.000 1.164 184 Y CB -0.091 38.441 38.460 0.121 0.000 0.978 184 Y HN -0.050 nan 8.280 nan 0.000 0.513 185 I N -0.009 120.687 120.570 0.210 0.000 2.233 185 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 185 I C 2.519 178.700 176.117 0.105 0.000 1.093 185 I CA 1.638 63.016 61.300 0.130 0.000 1.380 185 I CB -0.581 37.576 38.000 0.261 0.000 1.067 185 I HN 0.299 nan 8.210 nan 0.000 0.413 186 E N 1.580 121.882 120.200 0.171 0.000 2.065 186 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 186 E C 1.853 178.557 176.600 0.174 0.000 1.016 186 E CA 1.935 58.492 56.400 0.261 0.000 0.818 186 E CB -0.041 29.727 29.700 0.112 0.000 0.749 186 E HN 0.438 nan 8.360 nan 0.000 0.453 187 N N 0.295 118.985 118.700 -0.017 0.000 2.166 187 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 187 N C 1.831 177.183 175.510 -0.264 0.000 1.019 187 N CA 0.925 53.902 53.050 -0.123 0.000 0.856 187 N CB -0.303 38.083 38.487 -0.168 0.000 0.993 187 N HN 0.269 nan 8.380 nan 0.000 0.426 188 Q N 0.546 120.094 119.800 -0.420 0.000 2.050 188 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 188 Q C 2.243 177.817 176.000 -0.711 0.000 0.980 188 Q CA 0.775 56.228 55.803 -0.584 0.000 0.840 188 Q CB -0.596 27.868 28.738 -0.456 0.000 0.898 188 Q HN 0.213 nan 8.270 nan 0.000 0.424 189 V N 1.411 121.148 119.914 -0.295 0.000 2.295 189 V HA -0.256 3.863 4.120 -0.000 0.000 0.246 189 V C 2.316 178.346 176.094 -0.106 0.000 1.049 189 V CA 1.814 63.994 62.300 -0.200 0.000 1.024 189 V CB -0.428 31.316 31.823 -0.132 0.000 0.648 189 V HN 0.338 nan 8.190 nan 0.000 0.447 190 K N -0.469 119.965 120.400 0.057 0.000 2.057 190 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 190 K C 2.235 178.854 176.600 0.033 0.000 1.049 190 K CA 1.797 58.185 56.287 0.168 0.000 0.931 190 K CB -0.444 32.113 32.500 0.096 0.000 0.714 190 K HN 0.413 nan 8.250 nan 0.000 0.440 191 T N 1.349 115.824 114.554 -0.132 0.000 2.833 191 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 191 T C 1.094 175.687 174.700 -0.178 0.000 1.054 191 T CA 1.009 63.010 62.100 -0.165 0.000 1.135 191 T CB -0.044 68.670 68.868 -0.257 0.000 0.869 191 T HN 0.178 nan 8.240 nan 0.000 0.466 192 N N 0.376 118.887 118.700 -0.314 0.000 2.380 192 N HA 0.191 4.930 4.740 -0.000 0.000 0.255 192 N C 0.420 175.878 175.510 -0.086 0.000 1.158 192 N CA -0.147 52.736 53.050 -0.279 0.000 0.878 192 N CB 0.115 38.158 38.487 -0.740 0.000 1.138 192 N HN 0.255 nan 8.380 nan 0.000 0.509 193 F N 2.484 122.348 119.950 -0.144 0.000 2.269 193 F HA -0.124 4.403 4.527 -0.001 0.000 0.301 193 F C 1.567 177.348 175.800 -0.031 0.000 1.082 193 F CA 1.169 59.115 58.000 -0.091 0.000 1.360 193 F CB 0.266 39.225 39.000 -0.068 0.000 1.041 193 F HN 0.142 nan 8.300 nan 0.000 0.512 194 N N 0.217 118.959 118.700 0.070 0.000 2.273 194 N HA 0.079 4.819 4.740 -0.000 0.000 0.231 194 N C -0.412 175.095 175.510 -0.005 0.000 1.134 194 N CA -0.271 52.802 53.050 0.039 0.000 0.856 194 N CB -0.106 38.431 38.487 0.083 0.000 1.068 194 N HN 0.409 nan 8.380 nan 0.000 0.510 195 R N -1.668 118.825 120.500 -0.013 0.000 2.734 195 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 195 R C -1.863 174.483 176.300 0.077 0.000 1.021 195 R CA -0.732 55.381 56.100 0.022 0.000 0.893 195 R CB 0.538 30.860 30.300 0.036 0.000 1.244 195 R HN -0.277 nan 8.270 nan 0.000 0.464 196 D N 1.690 122.120 120.400 0.051 0.000 2.345 196 D HA 0.358 4.998 4.640 -0.000 0.000 0.247 196 D C -0.461 175.923 176.300 0.140 0.000 1.108 196 D CA 0.349 54.362 54.000 0.022 0.000 0.894 196 D CB 0.767 41.542 40.800 -0.041 0.000 1.203 196 D HN 0.408 nan 8.370 nan 0.000 0.430 197 F N -1.966 117.935 119.950 -0.082 0.000 2.613 197 F HA 0.562 5.089 4.527 -0.001 0.000 0.310 197 F C -0.579 175.184 175.800 -0.063 0.000 1.085 197 F CA -1.142 56.817 58.000 -0.067 0.000 0.945 197 F CB 1.082 40.040 39.000 -0.069 0.000 1.298 197 F HN -0.021 nan 8.300 nan 0.000 0.455 198 S N 3.522 119.204 115.700 -0.031 0.000 2.465 198 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 198 S C -2.583 172.016 174.600 -0.001 0.000 1.201 198 S CA -1.106 57.027 58.200 -0.111 0.000 1.053 198 S CB 0.494 63.677 63.200 -0.028 0.000 0.953 198 S HN 0.412 nan 8.310 nan 0.000 0.488 199 P HA 0.070 nan 4.420 nan 0.000 0.267 199 P C -0.313 177.032 177.300 0.075 0.000 1.209 199 P CA -0.389 62.739 63.100 0.047 0.000 0.763 199 P CB 0.147 31.799 31.700 -0.081 0.000 0.816 200 N N 2.315 121.109 118.700 0.157 0.000 2.294 200 N HA -0.032 4.708 4.740 -0.000 0.000 0.248 200 N C 0.422 175.962 175.510 0.050 0.000 1.300 200 N CA 0.149 53.257 53.050 0.096 0.000 0.925 200 N CB -0.298 38.261 38.487 0.120 0.000 1.188 200 N HN 0.144 nan 8.380 nan 0.000 0.512 201 D N -1.362 119.048 120.400 0.016 0.000 2.269 201 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 201 D C 1.404 177.685 176.300 -0.030 0.000 0.963 201 D CA 1.066 55.058 54.000 -0.014 0.000 0.864 201 D CB -0.060 40.732 40.800 -0.013 0.000 0.936 201 D HN 0.697 nan 8.370 nan 0.000 0.505 202 K N 0.379 120.755 120.400 -0.039 0.000 2.103 202 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 202 K C 1.983 178.512 176.600 -0.117 0.000 1.052 202 K CA 0.543 56.740 56.287 -0.149 0.000 0.945 202 K CB 0.006 32.255 32.500 -0.419 0.000 0.722 202 K HN 0.055 nan 8.250 nan 0.000 0.443 203 I N 0.985 121.605 120.570 0.083 0.000 2.118 203 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 203 I C 2.107 178.170 176.117 -0.089 0.000 1.070 203 I CA 1.078 62.425 61.300 0.079 0.000 1.327 203 I CB -0.265 37.823 38.000 0.147 0.000 1.034 203 I HN 0.171 nan 8.210 nan 0.000 0.405 204 L N 0.559 121.731 121.223 -0.086 0.000 2.046 204 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 204 L C 2.146 178.949 176.870 -0.112 0.000 1.077 204 L CA 2.010 56.766 54.840 -0.141 0.000 0.747 204 L CB -0.715 41.268 42.059 -0.128 0.000 0.896 204 L HN 0.244 nan 8.230 nan 0.000 0.432 205 D N -0.951 119.396 120.400 -0.088 0.000 2.097 205 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 205 D C 2.307 178.556 176.300 -0.084 0.000 0.984 205 D CA 1.097 55.065 54.000 -0.053 0.000 0.826 205 D CB -0.009 40.777 40.800 -0.022 0.000 0.973 205 D HN 0.220 nan 8.370 nan 0.000 0.460 206 L N 0.276 121.350 121.223 -0.248 0.000 2.012 206 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 206 L C 2.490 179.113 176.870 -0.412 0.000 1.073 206 L CA 1.445 55.941 54.840 -0.575 0.000 0.748 206 L CB -0.505 40.790 42.059 -1.273 0.000 0.891 206 L HN 0.161 nan 8.230 nan 0.000 0.431 207 E N -0.022 120.022 120.200 -0.261 0.000 2.070 207 E HA -0.271 4.078 4.350 -0.000 0.000 0.197 207 E C 2.067 178.845 176.600 0.297 0.000 1.004 207 E CA 1.639 58.117 56.400 0.130 0.000 0.805 207 E CB -0.070 29.671 29.700 0.069 0.000 0.744 207 E HN 0.524 nan 8.360 nan 0.000 0.451 208 E N 0.056 120.358 120.200 0.170 0.000 2.274 208 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 208 E C 1.141 177.887 176.600 0.243 0.000 0.996 208 E CA 0.433 56.960 56.400 0.211 0.000 0.840 208 E CB 0.176 29.943 29.700 0.113 0.000 0.772 208 E HN 0.148 nan 8.360 nan 0.000 0.491 209 N N -0.651 118.198 118.700 0.247 0.000 2.187 209 N HA -0.025 4.715 4.740 -0.000 0.000 0.212 209 N C 0.586 176.327 175.510 0.384 0.000 1.152 209 N CA -0.111 53.077 53.050 0.231 0.000 0.872 209 N CB 0.246 38.805 38.487 0.120 0.000 1.025 209 N HN 0.229 nan 8.380 nan 0.000 0.514 210 W N 2.263 123.776 121.300 0.355 0.000 2.338 210 W HA -0.061 4.598 4.660 -0.000 0.000 0.304 210 W C 2.036 178.677 176.519 0.203 0.000 1.212 210 W CA 1.925 59.548 57.345 0.462 0.000 1.264 210 W CB -0.669 29.062 29.460 0.453 0.000 1.142 210 W HN 0.025 nan 8.180 nan 0.000 0.512 211 G N 0.042 108.906 108.800 0.106 0.000 2.402 211 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 211 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 211 G C 1.627 176.444 174.900 -0.138 0.000 1.162 211 G CA 0.992 45.971 45.100 -0.203 0.000 0.777 211 G HN 0.258 nan 8.290 nan 0.000 0.539 212 K N -0.160 120.232 120.400 -0.013 0.000 2.032 212 K HA -0.039 4.280 4.320 -0.000 0.000 0.209 212 K C 2.468 179.044 176.600 -0.041 0.000 1.048 212 K CA 1.188 57.462 56.287 -0.021 0.000 0.927 212 K CB -0.268 32.241 32.500 0.015 0.000 0.712 212 K HN 0.334 nan 8.250 nan 0.000 0.441 213 I N 0.465 121.040 120.570 0.009 0.000 2.202 213 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 213 I C 2.295 178.376 176.117 -0.060 0.000 1.091 213 I CA 1.079 62.386 61.300 0.011 0.000 1.368 213 I CB -0.211 37.900 38.000 0.186 0.000 1.058 213 I HN 0.074 nan 8.210 nan 0.000 0.410 214 S N 0.183 115.776 115.700 -0.177 0.000 2.359 214 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 214 S C 2.059 176.567 174.600 -0.152 0.000 1.035 214 S CA 2.015 60.064 58.200 -0.251 0.000 1.018 214 S CB -0.470 62.377 63.200 -0.588 0.000 0.876 214 S HN 0.457 nan 8.310 nan 0.000 0.448 215 T N 2.493 116.941 114.554 -0.177 0.000 2.635 215 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 215 T C 2.150 176.834 174.700 -0.027 0.000 1.040 215 T CA 1.479 63.507 62.100 -0.120 0.000 1.156 215 T CB -0.641 68.151 68.868 -0.126 0.000 0.863 215 T HN 0.486 nan 8.240 nan 0.000 0.430 216 A N 0.810 123.598 122.820 -0.054 0.000 1.902 216 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 216 A C 2.328 179.873 177.584 -0.066 0.000 1.181 216 A CA 1.355 53.355 52.037 -0.061 0.000 0.623 216 A CB -0.773 18.173 19.000 -0.091 0.000 0.818 216 A HN 0.541 nan 8.150 nan 0.000 0.443 217 I N -1.435 119.099 120.570 -0.061 0.000 2.202 217 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 217 I C 2.630 178.784 176.117 0.062 0.000 1.091 217 I CA 1.541 62.791 61.300 -0.083 0.000 1.368 217 I CB -0.547 37.435 38.000 -0.029 0.000 1.058 217 I HN 0.558 nan 8.210 nan 0.000 0.410 218 H N 1.176 120.236 119.070 -0.016 0.000 2.353 218 H HA -0.183 4.373 4.556 -0.001 0.000 0.300 218 H C 1.031 176.377 175.328 0.030 0.000 1.090 218 H CA 1.826 57.877 56.048 0.004 0.000 1.327 218 H CB 0.041 29.735 29.762 -0.113 0.000 1.383 218 H HN 0.270 nan 8.280 nan 0.000 0.508 219 D N 0.695 121.178 120.400 0.137 0.000 2.340 219 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 219 D C 0.400 176.711 176.300 0.018 0.000 1.039 219 D CA 0.356 54.405 54.000 0.082 0.000 0.866 219 D CB -0.093 40.760 40.800 0.087 0.000 0.913 219 D HN 0.396 nan 8.370 nan 0.000 0.523 220 A N 0.394 123.223 122.820 0.015 0.000 2.511 220 A HA 0.310 4.630 4.320 -0.000 0.000 0.242 220 A C 0.486 178.134 177.584 0.108 0.000 1.069 220 A CA 0.193 52.211 52.037 -0.032 0.000 0.763 220 A CB 0.189 19.004 19.000 -0.308 0.000 1.001 220 A HN 0.011 nan 8.150 nan 0.000 0.498 221 T N 3.565 118.152 114.554 0.056 0.000 2.749 221 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 221 T C 0.274 175.045 174.700 0.118 0.000 0.970 221 T CA -0.381 61.771 62.100 0.086 0.000 0.980 221 T CB 0.311 69.195 68.868 0.027 0.000 0.924 221 T HN 0.733 nan 8.240 nan 0.000 0.456 222 N N 2.462 121.278 118.700 0.192 0.000 2.708 222 N HA -0.262 4.477 4.740 -0.000 0.000 0.251 222 N C 1.206 176.829 175.510 0.189 0.000 1.017 222 N CA 1.410 54.570 53.050 0.184 0.000 0.742 222 N CB -1.241 37.291 38.487 0.075 0.000 0.943 222 N HN 1.262 nan 8.380 nan 0.000 0.539 223 G N -1.979 106.955 108.800 0.223 0.000 2.241 223 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 223 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 223 G C 0.187 174.948 174.900 -0.233 0.000 0.998 223 G CA 0.630 45.621 45.100 -0.182 0.000 0.621 223 G HN 1.157 nan 8.290 nan 0.000 0.519 224 A N 1.443 124.201 122.820 -0.103 0.000 2.302 224 A HA 0.698 5.017 4.320 -0.000 0.000 0.295 224 A C 0.765 178.275 177.584 -0.123 0.000 1.235 224 A CA -0.333 51.645 52.037 -0.099 0.000 0.876 224 A CB 0.205 19.176 19.000 -0.048 0.000 1.133 224 A HN 0.784 nan 8.150 nan 0.000 0.533 225 L N 4.340 125.473 121.223 -0.150 0.000 2.490 225 L HA 0.082 4.422 4.340 -0.000 0.000 0.274 225 L C -1.123 175.694 176.870 -0.089 0.000 1.201 225 L CA -1.283 53.475 54.840 -0.137 0.000 0.869 225 L CB 0.561 42.528 42.059 -0.153 0.000 1.123 225 L HN 0.553 nan 8.230 nan 0.000 0.484 226 P HA -0.136 nan 4.420 nan 0.000 0.216 226 P C -0.321 176.948 177.300 -0.051 0.000 1.150 226 P CA 1.594 64.667 63.100 -0.046 0.000 0.843 226 P CB 0.199 31.880 31.700 -0.033 0.000 0.787 227 K N -1.864 118.498 120.400 -0.064 0.000 2.426 227 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 227 K C -2.932 173.615 176.600 -0.088 0.000 0.941 227 K CA -2.930 53.318 56.287 -0.064 0.000 0.808 227 K CB 0.388 32.855 32.500 -0.055 0.000 1.265 227 K HN -0.240 nan 8.250 nan 0.000 0.432 228 P HA -0.006 nan 4.420 nan 0.000 0.264 228 P C -0.515 176.704 177.300 -0.134 0.000 1.183 228 P CA -0.305 62.724 63.100 -0.118 0.000 0.763 228 P CB 0.337 31.981 31.700 -0.093 0.000 0.807 229 L N 4.157 125.263 121.223 -0.195 0.000 2.276 229 L HA 0.215 4.555 4.340 -0.000 0.000 0.286 229 L C 0.162 176.894 176.870 -0.230 0.000 1.061 229 L CA 0.069 54.789 54.840 -0.200 0.000 0.807 229 L CB 0.302 42.202 42.059 -0.265 0.000 1.177 229 L HN 0.331 nan 8.230 nan 0.000 0.429 230 E N 6.248 126.362 120.200 -0.142 0.000 2.081 230 E HA 0.425 4.774 4.350 -0.000 0.000 0.281 230 E C -0.767 175.781 176.600 -0.086 0.000 0.986 230 E CA -0.203 56.132 56.400 -0.108 0.000 0.796 230 E CB 1.098 30.767 29.700 -0.052 0.000 1.085 230 E HN 0.535 nan 8.360 nan 0.000 0.398 231 L N 1.903 123.071 121.223 -0.093 0.000 2.293 231 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 231 L C -0.005 176.973 176.870 0.180 0.000 1.029 231 L CA -1.196 53.659 54.840 0.024 0.000 0.897 231 L CB 1.309 43.339 42.059 -0.048 0.000 1.497 231 L HN 0.270 nan 8.230 nan 0.000 0.495 232 K N 0.419 120.956 120.400 0.228 0.000 2.316 232 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 232 K C -1.161 175.509 176.600 0.117 0.000 0.934 232 K CA -0.658 55.721 56.287 0.153 0.000 0.802 232 K CB 1.964 34.492 32.500 0.046 0.000 1.171 232 K HN 0.426 nan 8.250 nan 0.000 0.426 233 N N 0.238 118.938 118.700 -0.000 0.000 2.354 233 N HA 0.026 4.766 4.740 -0.000 0.000 0.246 233 N C 1.186 176.584 175.510 -0.185 0.000 1.285 233 N CA 0.040 52.936 53.050 -0.257 0.000 0.925 233 N CB 0.671 39.024 38.487 -0.224 0.000 1.174 233 N HN 0.664 nan 8.380 nan 0.000 0.478 234 A N 0.920 123.607 122.820 -0.221 0.000 1.927 234 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 234 A C 1.388 178.954 177.584 -0.030 0.000 1.185 234 A CA 2.228 54.230 52.037 -0.058 0.000 0.639 234 A CB -0.660 18.360 19.000 0.034 0.000 0.820 234 A HN 0.895 nan 8.150 nan 0.000 0.451 235 D N -2.420 117.949 120.400 -0.051 0.000 2.336 235 D HA 0.299 4.939 4.640 -0.000 0.000 0.229 235 D C 1.115 177.403 176.300 -0.020 0.000 1.061 235 D CA 0.958 54.942 54.000 -0.026 0.000 0.875 235 D CB -0.571 40.211 40.800 -0.031 0.000 0.904 235 D HN 0.912 nan 8.370 nan 0.000 0.525 236 G N 0.051 108.836 108.800 -0.023 0.000 2.175 236 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.244 236 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.244 236 G C 0.506 175.408 174.900 0.004 0.000 0.982 236 G CA 0.373 45.468 45.100 -0.008 0.000 0.641 236 G HN 0.749 nan 8.290 nan 0.000 0.527 237 T N -1.399 113.155 114.554 -0.000 0.000 2.828 237 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 237 T C 0.412 175.145 174.700 0.055 0.000 1.019 237 T CA 0.226 62.336 62.100 0.018 0.000 1.031 237 T CB 1.991 70.863 68.868 0.008 0.000 1.001 237 T HN 0.496 nan 8.240 nan 0.000 0.531 238 K N 0.432 120.873 120.400 0.068 0.000 2.401 238 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 238 K C -1.287 175.434 176.600 0.202 0.000 1.018 238 K CA -0.562 55.786 56.287 0.103 0.000 0.981 238 K CB 0.346 32.884 32.500 0.063 0.000 0.933 238 K HN 0.715 nan 8.250 nan 0.000 0.477 239 W N 7.732 129.005 121.300 -0.045 0.000 2.543 239 W HA 0.313 4.973 4.660 -0.000 0.000 0.318 239 W C -1.740 174.754 176.519 -0.042 0.000 1.002 239 W CA -1.164 56.152 57.345 -0.050 0.000 1.302 239 W CB 0.633 30.048 29.460 -0.075 0.000 1.299 239 W HN 0.292 nan 8.180 nan 0.000 0.424 240 I N 7.450 127.987 120.570 -0.055 0.000 2.297 240 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 240 I C -0.057 175.824 176.117 -0.393 0.000 1.033 240 I CA -0.919 60.252 61.300 -0.214 0.000 1.253 240 I CB 0.591 38.544 38.000 -0.079 0.000 1.396 240 I HN 0.030 nan 8.210 nan 0.000 0.476 241 V N 7.675 127.236 119.914 -0.587 0.000 2.394 241 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 241 V C 1.063 176.974 176.094 -0.306 0.000 1.031 241 V CA -0.316 61.636 62.300 -0.581 0.000 0.881 241 V CB 2.295 33.612 31.823 -0.844 0.000 0.982 241 V HN 0.600 nan 8.190 nan 0.000 0.451 242 L N 3.767 124.870 121.223 -0.200 0.000 2.609 242 L HA 0.391 4.731 4.340 -0.000 0.000 0.230 242 L C 0.846 177.633 176.870 -0.139 0.000 1.064 242 L CA 0.354 55.111 54.840 -0.138 0.000 0.873 242 L CB 0.289 42.296 42.059 -0.087 0.000 1.139 242 L HN 0.518 nan 8.230 nan 0.000 0.490 243 R N -0.971 119.442 120.500 -0.145 0.000 2.744 243 R HA 0.331 4.670 4.340 -0.000 0.000 0.279 243 R C 0.821 177.013 176.300 -0.181 0.000 0.977 243 R CA -0.541 55.470 56.100 -0.149 0.000 0.906 243 R CB 2.744 32.990 30.300 -0.091 0.000 1.197 243 R HN -0.305 nan 8.270 nan 0.000 0.463 244 V N 1.286 121.030 119.914 -0.283 0.000 2.324 244 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 244 V C 1.288 177.303 176.094 -0.132 0.000 1.060 244 V CA 2.049 64.156 62.300 -0.321 0.000 1.042 244 V CB -0.303 31.091 31.823 -0.716 0.000 0.650 244 V HN 0.730 nan 8.190 nan 0.000 0.450 245 D N -0.430 119.922 120.400 -0.080 0.000 2.309 245 D HA -0.128 4.511 4.640 -0.000 0.000 0.212 245 D C 2.183 178.525 176.300 0.070 0.000 0.968 245 D CA 0.846 54.856 54.000 0.017 0.000 0.882 245 D CB -0.101 40.717 40.800 0.030 0.000 0.918 245 D HN 0.617 nan 8.370 nan 0.000 0.503 246 E N -0.645 119.593 120.200 0.063 0.000 2.285 246 E HA -0.054 4.295 4.350 -0.000 0.000 0.194 246 E C 1.633 178.437 176.600 0.339 0.000 0.997 246 E CA 0.302 56.816 56.400 0.190 0.000 0.845 246 E CB 0.443 30.224 29.700 0.135 0.000 0.782 246 E HN 0.221 nan 8.360 nan 0.000 0.491 247 I N 0.207 120.874 120.570 0.161 0.000 4.032 247 I HA 0.010 4.180 4.170 -0.000 0.000 0.313 247 I C 1.856 178.118 176.117 0.242 0.000 1.272 247 I CA 0.500 61.938 61.300 0.229 0.000 1.307 247 I CB 0.237 38.198 38.000 -0.064 0.000 1.155 247 I HN -0.224 nan 8.210 nan 0.000 0.431 248 K N 1.643 122.128 120.400 0.143 0.000 2.077 248 K HA -0.171 4.149 4.320 -0.000 0.000 0.213 248 K C -0.828 175.881 176.600 0.183 0.000 1.051 248 K CA 2.450 58.822 56.287 0.143 0.000 0.929 248 K CB -1.185 31.378 32.500 0.106 0.000 0.715 248 K HN 0.240 nan 8.250 nan 0.000 0.451 249 P HA -0.125 nan 4.420 nan 0.000 0.221 249 P C 0.073 177.513 177.300 0.234 0.000 1.145 249 P CA 1.260 64.466 63.100 0.178 0.000 0.795 249 P CB 0.040 31.835 31.700 0.159 0.000 0.775 250 D N -2.171 118.419 120.400 0.317 0.000 2.348 250 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 250 D C 0.619 177.209 176.300 0.484 0.000 0.998 250 D CA 0.747 55.009 54.000 0.436 0.000 0.873 250 D CB -0.043 41.037 40.800 0.466 0.000 0.925 250 D HN 0.132 nan 8.370 nan 0.000 0.524 251 M N -0.075 119.728 119.600 0.339 0.000 2.188 251 M HA 0.331 4.811 4.480 -0.000 0.000 0.357 251 M C 1.425 177.799 176.300 0.124 0.000 1.204 251 M CA -0.342 55.097 55.300 0.232 0.000 1.095 251 M CB 1.360 34.071 32.600 0.185 0.000 1.604 251 M HN -0.138 nan 8.290 nan 0.000 0.464 252 G N 3.522 112.335 108.800 0.022 0.000 2.727 252 G HA2 0.409 4.369 3.960 -0.000 0.000 0.203 252 G HA3 0.409 4.369 3.960 -0.000 0.000 0.203 252 G C 0.206 175.107 174.900 0.002 0.000 1.117 252 G CA 0.028 45.127 45.100 -0.001 0.000 0.817 252 G HN 0.500 nan 8.290 nan 0.000 0.553 253 L N 0.897 122.123 121.223 0.006 0.000 2.422 253 L HA 0.489 4.829 4.340 -0.000 0.000 0.264 253 L C -0.935 176.098 176.870 0.271 0.000 0.984 253 L CA -0.760 54.156 54.840 0.127 0.000 0.819 253 L CB 2.833 44.982 42.059 0.150 0.000 1.330 253 L HN -0.057 nan 8.230 nan 0.000 0.410 254 L N 2.100 123.418 121.223 0.158 0.000 2.326 254 L HA 0.328 4.667 4.340 -0.000 0.000 0.278 254 L C 0.266 177.074 176.870 -0.103 0.000 1.092 254 L CA -0.510 54.329 54.840 -0.001 0.000 0.810 254 L CB 1.139 43.178 42.059 -0.034 0.000 1.153 254 L HN 0.575 nan 8.230 nan 0.000 0.439 255 N N 1.535 119.739 118.700 -0.827 0.000 2.395 255 N HA -0.130 4.610 4.740 -0.000 0.000 0.246 255 N C -0.610 174.674 175.510 -0.377 0.000 1.246 255 N CA 0.107 52.572 53.050 -0.975 0.000 0.879 255 N CB 0.311 37.769 38.487 -1.716 0.000 1.098 255 N HN 0.322 nan 8.380 nan 0.000 0.444 256 Y N 2.839 122.998 120.300 -0.235 0.000 2.721 256 Y HA 0.236 4.786 4.550 -0.001 0.000 0.329 256 Y C -0.615 175.138 175.900 -0.245 0.000 1.211 256 Y CA 0.091 58.095 58.100 -0.160 0.000 1.512 256 Y CB 0.216 38.619 38.460 -0.094 0.000 1.249 256 Y HN 0.207 nan 8.280 nan 0.000 0.549 257 V N 7.690 126.886 119.914 -1.197 0.000 2.525 257 V HA 0.221 4.340 4.120 -0.000 0.000 0.299 257 V C -0.322 174.871 176.094 -1.501 0.000 1.034 257 V CA -1.332 60.273 62.300 -1.157 0.000 0.863 257 V CB 1.397 32.611 31.823 -1.015 0.000 0.999 257 V HN 0.923 nan 8.190 nan 0.000 0.423 258 N N 3.553 121.639 118.700 -1.023 0.000 2.294 258 N HA 0.539 5.279 4.740 -0.000 0.000 0.248 258 N C 0.445 175.807 175.510 -0.247 0.000 1.300 258 N CA 0.809 53.590 53.050 -0.448 0.000 0.925 258 N CB 0.587 39.101 38.487 0.045 0.000 1.188 258 N HN 1.363 nan 8.380 nan 0.000 0.512 259 G N -1.381 107.429 108.800 0.017 0.000 2.796 259 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.226 259 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.226 259 G C -0.326 174.718 174.900 0.240 0.000 1.381 259 G CA 0.077 45.249 45.100 0.119 0.000 0.867 259 G HN 1.290 nan 8.290 nan 0.000 0.552 260 T N -2.242 112.374 114.554 0.102 0.000 2.918 260 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 260 T C 0.759 175.229 174.700 -0.383 0.000 1.001 260 T CA 0.371 62.442 62.100 -0.049 0.000 1.041 260 T CB 1.249 70.080 68.868 -0.062 0.000 1.028 260 T HN 2.335 nan 8.240 nan 0.000 0.511 261 c N 1.048 119.387 118.600 -0.435 0.000 3.236 261 c HA 0.668 5.238 4.570 -0.000 0.000 0.312 261 c C -0.162 173.722 174.090 -0.344 0.000 1.374 261 c CA -1.222 54.790 56.329 -0.528 0.000 1.455 261 c CB 0.847 42.940 42.510 -0.695 0.000 1.834 261 c HN 1.116 nan 8.230 nan 0.000 0.460 262 Q N 1.176 120.732 119.800 -0.407 0.000 2.244 262 Q HA 0.225 4.564 4.340 -0.000 0.000 0.276 262 Q C 1.230 176.849 176.000 -0.636 0.000 1.122 262 Q CA 0.958 56.410 55.803 -0.584 0.000 0.920 262 Q CB 0.849 29.047 28.738 -0.900 0.000 1.186 262 Q HN 0.951 nan 8.270 nan 0.000 0.393 263 T N 0.551 114.892 114.554 -0.354 0.000 2.951 263 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 263 T C 0.532 175.098 174.700 -0.223 0.000 1.073 263 T CA 1.040 63.003 62.100 -0.228 0.000 1.134 263 T CB 0.182 68.972 68.868 -0.130 0.000 0.884 263 T HN 0.510 nan 8.240 nan 0.000 0.479 264 T N 0.000 114.388 114.554 -0.276 0.000 3.816 264 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 264 T CA 0.000 61.988 62.100 -0.187 0.000 1.349 264 T CB 0.000 68.812 68.868 -0.094 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658