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 2wtm_1_B DATA FIRST_RESID -2 DATA SEQUENCE SGAMYIDCDG IKLNAYLDMP KNNPEKCPLC IIIHGFTGHS EERHIVAVQE DATA SEQUENCE TLNEIGVATL RADMYGXXXX XXXXXDHTLF KWLTNILAVV DYAKKLDFVT DATA SEQUENCE DIYMAGHSQG GLSVMLAAAM ERDIIKALIP LSPAAMIPEI ARTGELLGLK DATA SEQUENCE FDPENIPDEL DAWDGRKLKG NYVRVAQTIR VEDFVDKYTK PVLIVHGDQD DATA SEQUENCE EAVPYEASVA FSKQYKNCKL VTIPGDTHCY DHHLELVTEA VKEFMLEQIA DATA SEQUENCE K 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.627 174.600 0.045 0.000 1.055 -2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 -2 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 -1 G N 1.526 110.380 108.800 0.089 0.000 2.302 -1 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 -1 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 -1 G C -0.379 174.631 174.900 0.182 0.000 1.316 -1 G CA -0.127 45.063 45.100 0.151 0.000 0.988 -1 G HN 1.463 nan 8.290 nan 0.000 0.479 0 A N -0.241 122.664 122.820 0.142 0.000 2.462 0 A HA 0.766 5.086 4.320 -0.000 0.000 0.243 0 A C 0.499 178.021 177.584 -0.103 0.000 1.076 0 A CA 1.473 53.441 52.037 -0.115 0.000 0.773 0 A CB -0.283 18.634 19.000 -0.138 0.000 1.010 0 A HN 2.054 nan 8.150 nan 0.000 0.493 1 M N 0.747 120.242 119.600 -0.175 0.000 2.880 1 M HA 0.759 5.238 4.480 -0.000 0.000 0.269 1 M C -1.114 175.106 176.300 -0.134 0.000 1.248 1 M CA -0.875 54.324 55.300 -0.168 0.000 0.821 1 M CB 1.770 34.270 32.600 -0.166 0.000 1.650 1 M HN 0.820 nan 8.290 nan 0.000 0.479 2 Y N -0.798 119.405 120.300 -0.162 0.000 2.553 2 Y HA 0.909 5.459 4.550 -0.000 0.000 0.347 2 Y C -1.837 173.935 175.900 -0.213 0.000 1.019 2 Y CA -1.320 56.677 58.100 -0.171 0.000 1.032 2 Y CB 1.489 39.885 38.460 -0.107 0.000 1.284 2 Y HN 0.698 nan 8.280 nan 0.000 0.466 3 I N 3.572 124.164 120.570 0.037 0.000 2.389 3 I HA 0.217 4.386 4.170 -0.000 0.000 0.288 3 I C -0.944 175.260 176.117 0.145 0.000 0.999 3 I CA -0.764 60.498 61.300 -0.063 0.000 1.129 3 I CB 1.329 39.188 38.000 -0.235 0.000 1.288 3 I HN 0.630 nan 8.210 nan 0.000 0.444 4 D N 5.074 125.590 120.400 0.193 0.000 2.389 4 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 4 D C -0.754 175.605 176.300 0.098 0.000 1.128 4 D CA 0.211 54.308 54.000 0.160 0.000 0.884 4 D CB 1.703 42.606 40.800 0.172 0.000 1.194 4 D HN 0.414 nan 8.370 nan 0.000 0.441 5 C N 3.154 122.499 119.300 0.075 0.000 2.599 5 C HA 0.117 4.577 4.460 -0.000 0.000 0.354 5 C C -0.864 174.161 174.990 0.059 0.000 1.092 5 C CA -0.694 58.365 59.018 0.068 0.000 1.280 5 C CB -0.280 27.502 27.740 0.071 0.000 1.829 5 C HN 0.695 nan 8.230 nan 0.000 0.454 6 D N 4.033 124.465 120.400 0.053 0.000 2.708 6 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 6 D C 1.197 177.519 176.300 0.037 0.000 1.146 6 D CA 2.242 56.269 54.000 0.044 0.000 0.662 6 D CB -1.256 39.574 40.800 0.049 0.000 1.059 6 D HN 1.818 nan 8.370 nan 0.000 0.428 7 G N -0.783 108.037 108.800 0.033 0.000 2.159 7 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 7 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 7 G C 0.432 175.337 174.900 0.009 0.000 0.977 7 G CA 0.713 45.825 45.100 0.020 0.000 0.652 7 G HN 0.783 nan 8.290 nan 0.000 0.531 8 I N -3.509 117.071 120.570 0.018 0.000 3.023 8 I HA 0.911 5.081 4.170 -0.000 0.000 0.312 8 I C -0.242 175.869 176.117 -0.011 0.000 1.056 8 I CA -1.714 59.590 61.300 0.006 0.000 1.033 8 I CB 1.596 39.620 38.000 0.041 0.000 1.233 8 I HN -0.090 nan 8.210 nan 0.000 0.462 9 K N 2.990 123.360 120.400 -0.051 0.000 2.292 9 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 9 K C -1.479 175.115 176.600 -0.010 0.000 0.940 9 K CA -0.545 55.690 56.287 -0.086 0.000 0.811 9 K CB 2.129 34.420 32.500 -0.349 0.000 1.120 9 K HN 0.510 nan 8.250 nan 0.000 0.428 10 L N 3.390 124.632 121.223 0.032 0.000 2.257 10 L HA 0.281 4.621 4.340 -0.000 0.000 0.290 10 L C -0.078 176.790 176.870 -0.004 0.000 1.044 10 L CA -0.969 53.875 54.840 0.007 0.000 0.810 10 L CB 0.605 42.653 42.059 -0.018 0.000 1.193 10 L HN 0.482 nan 8.230 nan 0.000 0.425 11 N N 2.660 121.347 118.700 -0.021 0.000 2.518 11 N HA 0.566 5.306 4.740 -0.000 0.000 0.266 11 N C -0.253 175.182 175.510 -0.124 0.000 1.196 11 N CA 0.069 53.081 53.050 -0.063 0.000 0.947 11 N CB 1.655 40.102 38.487 -0.067 0.000 1.098 11 N HN 0.746 nan 8.380 nan 0.000 0.450 12 A N 1.551 124.246 122.820 -0.208 0.000 2.602 12 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 12 A C -1.889 175.505 177.584 -0.317 0.000 1.114 12 A CA -0.593 51.334 52.037 -0.183 0.000 0.683 12 A CB 1.019 19.937 19.000 -0.136 0.000 1.281 12 A HN 0.524 nan 8.150 nan 0.000 0.416 13 Y N -0.680 119.617 120.300 -0.005 0.000 2.442 13 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 13 Y C -0.480 175.433 175.900 0.021 0.000 0.976 13 Y CA -0.582 57.522 58.100 0.006 0.000 1.040 13 Y CB 2.200 40.663 38.460 0.006 0.000 1.228 13 Y HN 0.622 nan 8.280 nan 0.000 0.451 14 L N 3.670 125.009 121.223 0.192 0.000 2.287 14 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 14 L C -1.411 175.524 176.870 0.110 0.000 1.022 14 L CA -0.287 54.647 54.840 0.156 0.000 0.814 14 L CB 0.995 43.157 42.059 0.170 0.000 1.217 14 L HN 0.617 nan 8.230 nan 0.000 0.420 15 D N 5.724 126.168 120.400 0.072 0.000 2.593 15 D HA 0.496 5.136 4.640 -0.000 0.000 0.251 15 D C -0.491 175.790 176.300 -0.032 0.000 1.140 15 D CA -0.365 53.641 54.000 0.011 0.000 0.855 15 D CB 1.451 42.249 40.800 -0.004 0.000 1.267 15 D HN 0.347 nan 8.370 nan 0.000 0.532 16 M N 2.101 121.648 119.600 -0.088 0.000 2.342 16 M HA 0.419 4.899 4.480 -0.000 0.000 0.332 16 M C -2.278 173.963 176.300 -0.098 0.000 1.166 16 M CA -2.698 52.509 55.300 -0.154 0.000 1.086 16 M CB 0.099 32.562 32.600 -0.229 0.000 1.541 16 M HN 0.075 nan 8.290 nan 0.000 0.462 17 P HA 0.150 nan 4.420 nan 0.000 0.267 17 P C 0.675 177.936 177.300 -0.065 0.000 1.200 17 P CA 0.257 63.319 63.100 -0.063 0.000 0.772 17 P CB 0.185 31.855 31.700 -0.051 0.000 0.855 18 K N 2.933 123.304 120.400 -0.048 0.000 2.152 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 18 K C 1.245 177.820 176.600 -0.042 0.000 1.048 18 K CA 2.062 58.323 56.287 -0.043 0.000 0.933 18 K CB -1.535 30.945 32.500 -0.034 0.000 0.721 18 K HN 0.775 nan 8.250 nan 0.000 0.447 19 N N 0.371 119.047 118.700 -0.040 0.000 2.571 19 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 19 N C -0.460 175.024 175.510 -0.044 0.000 1.154 19 N CA 0.818 53.847 53.050 -0.035 0.000 0.907 19 N CB -0.607 37.864 38.487 -0.027 0.000 0.977 19 N HN 0.625 nan 8.380 nan 0.000 0.449 20 N N 0.982 119.643 118.700 -0.065 0.000 2.681 20 N HA -0.099 4.641 4.740 -0.000 0.000 0.259 20 N C -2.526 172.941 175.510 -0.072 0.000 1.066 20 N CA 0.182 53.181 53.050 -0.085 0.000 0.717 20 N CB -0.467 37.980 38.487 -0.067 0.000 0.885 20 N HN 0.475 nan 8.380 nan 0.000 0.547 21 P HA -0.007 nan 4.420 nan 0.000 0.271 21 P C 0.551 177.840 177.300 -0.017 0.000 1.218 21 P CA 0.009 63.089 63.100 -0.033 0.000 0.780 21 P CB 1.005 32.695 31.700 -0.017 0.000 0.901 22 E N 1.882 122.095 120.200 0.021 0.000 2.110 22 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 22 E C -0.104 176.571 176.600 0.126 0.000 0.988 22 E CA 1.055 57.489 56.400 0.057 0.000 0.804 22 E CB 0.211 29.937 29.700 0.043 0.000 0.745 22 E HN 0.286 nan 8.360 nan 0.000 0.458 23 K N 0.238 120.708 120.400 0.118 0.000 2.513 23 K HA 0.328 4.648 4.320 -0.000 0.000 0.251 23 K C -0.826 175.866 176.600 0.154 0.000 0.939 23 K CA -0.497 55.884 56.287 0.157 0.000 0.793 23 K CB 1.666 34.220 32.500 0.090 0.000 1.241 23 K HN 0.275 nan 8.250 nan 0.000 0.431 24 C N -0.155 119.288 119.300 0.238 0.000 3.312 24 C HA 0.653 5.113 4.460 -0.000 0.000 0.332 24 C C -3.024 172.108 174.990 0.237 0.000 1.340 24 C CA -1.937 57.196 59.018 0.191 0.000 1.265 24 C CB 1.434 29.258 27.740 0.140 0.000 1.563 24 C HN 0.484 nan 8.230 nan 0.000 0.471 25 P HA 0.577 nan 4.420 nan 0.000 0.274 25 P C -1.117 176.346 177.300 0.272 0.000 1.256 25 P CA -0.285 62.959 63.100 0.240 0.000 0.795 25 P CB 0.535 32.423 31.700 0.313 0.000 1.038 26 L N 0.751 122.145 121.223 0.285 0.000 2.431 26 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 26 L C -1.577 175.459 176.870 0.276 0.000 0.978 26 L CA -0.677 54.324 54.840 0.269 0.000 0.822 26 L CB 1.751 43.946 42.059 0.226 0.000 1.310 26 L HN 0.432 nan 8.230 nan 0.000 0.409 27 C N 6.200 125.627 119.300 0.211 0.000 2.298 27 C HA 0.609 5.069 4.460 -0.000 0.000 0.323 27 C C 0.202 175.274 174.990 0.137 0.000 1.284 27 C CA -0.888 58.246 59.018 0.193 0.000 1.577 27 C CB -0.554 27.262 27.740 0.127 0.000 2.249 27 C HN 0.766 nan 8.230 nan 0.000 0.497 28 I N 6.964 127.608 120.570 0.123 0.000 2.496 28 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 28 I C 0.027 176.175 176.117 0.053 0.000 1.080 28 I CA 0.688 62.036 61.300 0.080 0.000 1.404 28 I CB 0.536 38.573 38.000 0.061 0.000 1.403 28 I HN 0.499 nan 8.210 nan 0.000 0.539 29 I N 7.276 127.865 120.570 0.032 0.000 2.439 29 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 29 I C -0.711 175.388 176.117 -0.029 0.000 1.021 29 I CA -0.573 60.734 61.300 0.011 0.000 1.091 29 I CB 1.738 39.750 38.000 0.019 0.000 1.242 29 I HN 0.305 nan 8.210 nan 0.000 0.439 30 I N 6.290 126.822 120.570 -0.064 0.000 2.359 30 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 30 I C 0.257 176.272 176.117 -0.170 0.000 1.018 30 I CA -0.540 60.654 61.300 -0.178 0.000 1.173 30 I CB 0.557 38.448 38.000 -0.182 0.000 1.326 30 I HN 0.639 nan 8.210 nan 0.000 0.462 31 H N 4.158 123.157 119.070 -0.117 0.000 2.639 31 H HA 0.664 5.220 4.556 -0.000 0.000 0.373 31 H C 0.682 175.947 175.328 -0.104 0.000 1.372 31 H CA -0.460 55.529 56.048 -0.097 0.000 1.448 31 H CB 0.258 29.935 29.762 -0.142 0.000 1.544 31 H HN 0.555 nan 8.280 nan 0.000 0.615 32 G N -1.174 107.753 108.800 0.213 0.000 2.525 32 G HA2 0.131 4.090 3.960 -0.000 0.000 0.287 32 G HA3 0.131 4.090 3.960 -0.000 0.000 0.287 32 G C 0.076 175.084 174.900 0.179 0.000 1.350 32 G CA -0.361 44.800 45.100 0.102 0.000 1.039 32 G HN 0.654 nan 8.290 nan 0.000 0.513 33 F N 0.566 120.458 119.950 -0.097 0.000 2.075 33 F HA -0.098 4.428 4.527 -0.000 0.000 0.297 33 F C 2.852 178.693 175.800 0.068 0.000 1.113 33 F CA 2.405 60.354 58.000 -0.086 0.000 1.218 33 F CB -0.679 38.220 39.000 -0.168 0.000 0.984 33 F HN 0.391 nan 8.300 nan 0.000 0.472 34 T N -1.755 112.669 114.554 -0.217 0.000 3.113 34 T HA 0.332 4.682 4.350 -0.000 0.000 0.256 34 T C 1.194 175.856 174.700 -0.062 0.000 1.131 34 T CA 0.310 62.251 62.100 -0.265 0.000 1.074 34 T CB -0.928 67.872 68.868 -0.112 0.000 0.944 34 T HN 0.324 nan 8.240 nan 0.000 0.516 35 G N 0.843 109.648 108.800 0.009 0.000 2.583 35 G HA2 0.623 4.583 3.960 -0.000 0.000 0.280 35 G HA3 0.623 4.583 3.960 -0.000 0.000 0.280 35 G C -0.755 173.928 174.900 -0.361 0.000 1.376 35 G CA -0.911 44.136 45.100 -0.088 0.000 1.043 35 G HN 0.733 nan 8.290 nan 0.000 0.538 36 H N -3.099 115.568 119.070 -0.673 0.000 3.037 36 H HA 0.395 4.951 4.556 -0.000 0.000 0.355 36 H C 0.132 175.129 175.328 -0.551 0.000 1.263 36 H CA -0.334 55.230 56.048 -0.807 0.000 1.129 36 H CB 0.956 30.522 29.762 -0.326 0.000 1.861 36 H HN 0.297 nan 8.280 nan 0.000 0.546 37 S N 0.145 115.738 115.700 -0.178 0.000 2.474 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 37 S C 0.865 175.408 174.600 -0.095 0.000 0.997 37 S CA 1.422 59.632 58.200 0.017 0.000 0.949 37 S CB -0.119 63.256 63.200 0.293 0.000 0.766 37 S HN 0.566 nan 8.310 nan 0.000 0.517 38 E N 1.366 121.537 120.200 -0.049 0.000 2.479 38 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 38 E C 0.576 177.062 176.600 -0.191 0.000 1.049 38 E CA -0.098 56.252 56.400 -0.082 0.000 0.870 38 E CB 0.011 29.756 29.700 0.075 0.000 0.944 38 E HN 0.681 nan 8.360 nan 0.000 0.492 39 E N 1.463 121.346 120.200 -0.527 0.000 2.404 39 E HA -0.026 4.324 4.350 -0.000 0.000 0.261 39 E C 0.970 177.333 176.600 -0.396 0.000 1.074 39 E CA -0.346 55.685 56.400 -0.615 0.000 0.917 39 E CB 0.721 29.802 29.700 -1.031 0.000 0.965 39 E HN 0.150 nan 8.360 nan 0.000 0.433 40 R N 2.312 122.687 120.500 -0.209 0.000 2.091 40 R HA -0.233 4.107 4.340 -0.000 0.000 0.238 40 R C 2.033 178.289 176.300 -0.074 0.000 1.136 40 R CA 2.002 58.047 56.100 -0.092 0.000 0.959 40 R CB -0.930 29.364 30.300 -0.010 0.000 0.856 40 R HN 0.782 nan 8.270 nan 0.000 0.437 41 H N 0.445 119.424 119.070 -0.151 0.000 2.457 41 H HA 0.035 4.591 4.556 -0.000 0.000 0.294 41 H C 1.904 177.151 175.328 -0.135 0.000 1.064 41 H CA 0.942 56.915 56.048 -0.125 0.000 1.330 41 H CB -0.144 29.515 29.762 -0.172 0.000 1.395 41 H HN 0.231 nan 8.280 nan 0.000 0.541 42 I N 1.038 121.390 120.570 -0.363 0.000 2.400 42 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 42 I C 2.648 178.674 176.117 -0.152 0.000 1.109 42 I CA 0.424 61.584 61.300 -0.233 0.000 1.425 42 I CB -0.631 37.207 38.000 -0.271 0.000 1.094 42 I HN 0.096 nan 8.210 nan 0.000 0.425 43 V N 1.705 121.515 119.914 -0.174 0.000 2.343 43 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 43 V C 2.885 178.922 176.094 -0.094 0.000 1.051 43 V CA 1.810 64.029 62.300 -0.135 0.000 1.036 43 V CB -1.046 30.691 31.823 -0.144 0.000 0.654 43 V HN 0.431 nan 8.190 nan 0.000 0.451 44 A N -0.180 122.593 122.820 -0.078 0.000 1.883 44 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 44 A C 2.393 179.945 177.584 -0.053 0.000 1.186 44 A CA 2.271 54.275 52.037 -0.055 0.000 0.624 44 A CB -0.736 18.242 19.000 -0.037 0.000 0.822 44 A HN 0.349 nan 8.150 nan 0.000 0.444 45 V N 0.419 120.300 119.914 -0.055 0.000 2.343 45 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 45 V C 2.779 178.849 176.094 -0.041 0.000 1.051 45 V CA 2.205 64.477 62.300 -0.047 0.000 1.036 45 V CB -0.771 31.029 31.823 -0.039 0.000 0.654 45 V HN 0.779 nan 8.190 nan 0.000 0.451 46 Q N 0.397 120.168 119.800 -0.048 0.000 2.050 46 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 46 Q C 2.166 178.141 176.000 -0.042 0.000 0.980 46 Q CA 2.219 57.997 55.803 -0.041 0.000 0.840 46 Q CB -0.157 28.547 28.738 -0.057 0.000 0.898 46 Q HN 0.741 nan 8.270 nan 0.000 0.424 47 E N -0.357 119.811 120.200 -0.052 0.000 2.077 47 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 47 E C 2.027 178.603 176.600 -0.039 0.000 0.989 47 E CA 1.655 58.026 56.400 -0.048 0.000 0.800 47 E CB -0.006 29.664 29.700 -0.051 0.000 0.746 47 E HN 0.403 nan 8.360 nan 0.000 0.452 48 T N 1.470 116.001 114.554 -0.038 0.000 2.746 48 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 48 T C 1.922 176.602 174.700 -0.034 0.000 1.039 48 T CA 0.808 62.888 62.100 -0.034 0.000 1.142 48 T CB -0.118 68.730 68.868 -0.035 0.000 0.866 48 T HN 0.088 nan 8.240 nan 0.000 0.444 49 L N 0.785 121.988 121.223 -0.033 0.000 2.072 49 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 49 L C 2.405 179.257 176.870 -0.030 0.000 1.079 49 L CA 1.268 56.086 54.840 -0.036 0.000 0.752 49 L CB -0.658 41.384 42.059 -0.028 0.000 0.906 49 L HN 0.345 nan 8.230 nan 0.000 0.436 50 N N -0.152 118.532 118.700 -0.027 0.000 2.149 50 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 50 N C 1.594 177.086 175.510 -0.030 0.000 1.019 50 N CA 1.102 54.135 53.050 -0.027 0.000 0.857 50 N CB -0.033 38.434 38.487 -0.033 0.000 0.997 50 N HN 0.400 nan 8.380 nan 0.000 0.426 51 E N 0.636 120.818 120.200 -0.030 0.000 2.204 51 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 51 E C 1.591 178.175 176.600 -0.027 0.000 0.989 51 E CA 0.722 57.106 56.400 -0.028 0.000 0.824 51 E CB -0.018 29.666 29.700 -0.027 0.000 0.756 51 E HN 0.623 nan 8.360 nan 0.000 0.477 52 I N -4.194 116.358 120.570 -0.030 0.000 3.861 52 I HA 0.407 4.577 4.170 -0.000 0.000 0.329 52 I C 1.044 177.144 176.117 -0.027 0.000 1.321 52 I CA 0.285 61.566 61.300 -0.031 0.000 1.126 52 I CB 0.530 38.506 38.000 -0.040 0.000 1.018 52 I HN 0.052 nan 8.210 nan 0.000 0.407 53 G N 1.233 110.020 108.800 -0.022 0.000 2.144 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 53 G C -0.036 174.866 174.900 0.004 0.000 0.988 53 G CA -0.025 45.068 45.100 -0.012 0.000 0.659 53 G HN 0.277 nan 8.290 nan 0.000 0.522 54 V N 1.401 121.313 119.914 -0.003 0.000 2.350 54 V HA 0.756 4.876 4.120 -0.000 0.000 0.276 54 V C 0.958 177.074 176.094 0.038 0.000 1.028 54 V CA -0.304 62.011 62.300 0.023 0.000 0.860 54 V CB 1.137 32.944 31.823 -0.027 0.000 0.990 54 V HN 1.023 nan 8.190 nan 0.000 0.453 55 A N 4.537 127.409 122.820 0.086 0.000 2.406 55 A HA 0.690 5.010 4.320 -0.000 0.000 0.243 55 A C 0.570 178.227 177.584 0.122 0.000 1.082 55 A CA 0.161 52.248 52.037 0.084 0.000 0.786 55 A CB 0.331 19.410 19.000 0.133 0.000 1.029 55 A HN 0.996 nan 8.150 nan 0.000 0.495 56 T N -1.359 113.257 114.554 0.104 0.000 2.900 56 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 56 T C -0.989 173.791 174.700 0.133 0.000 1.044 56 T CA -0.554 61.609 62.100 0.105 0.000 0.995 56 T CB 1.349 70.251 68.868 0.056 0.000 1.072 56 T HN 1.034 nan 8.240 nan 0.000 0.473 57 L N 2.096 123.398 121.223 0.131 0.000 2.454 57 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 57 L C -0.263 176.662 176.870 0.093 0.000 1.025 57 L CA -0.586 54.333 54.840 0.131 0.000 0.901 57 L CB 0.872 43.023 42.059 0.152 0.000 1.210 57 L HN 0.678 nan 8.230 nan 0.000 0.457 58 R N 3.268 123.835 120.500 0.111 0.000 2.340 58 R HA 0.790 5.130 4.340 -0.000 0.000 0.300 58 R C -0.494 175.855 176.300 0.081 0.000 1.069 58 R CA 0.034 56.196 56.100 0.105 0.000 0.984 58 R CB 1.112 31.509 30.300 0.162 0.000 1.003 58 R HN 0.710 nan 8.270 nan 0.000 0.459 59 A N 2.782 125.602 122.820 0.001 0.000 2.486 59 A HA 0.329 4.649 4.320 -0.000 0.000 0.300 59 A C -1.362 176.090 177.584 -0.220 0.000 1.048 59 A CA -1.029 50.961 52.037 -0.078 0.000 0.696 59 A CB 1.438 20.380 19.000 -0.096 0.000 1.278 59 A HN 0.563 nan 8.150 nan 0.000 0.405 60 D N 2.357 122.624 120.400 -0.222 0.000 2.389 60 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 60 D C 1.273 177.260 176.300 -0.521 0.000 1.128 60 D CA 0.097 53.815 54.000 -0.471 0.000 0.884 60 D CB 0.988 41.619 40.800 -0.283 0.000 1.194 60 D HN 0.606 nan 8.370 nan 0.000 0.441 61 M N 0.649 119.765 119.600 -0.807 0.000 2.505 61 M HA 0.170 4.650 4.480 -0.000 0.000 0.230 61 M C -0.979 175.175 176.300 -0.244 0.000 1.153 61 M CA -0.005 55.003 55.300 -0.486 0.000 0.997 61 M CB -0.178 32.110 32.600 -0.520 0.000 1.606 61 M HN 0.279 nan 8.290 nan 0.000 0.481 62 Y N -2.257 118.054 120.300 0.019 0.000 2.625 62 Y HA 0.899 5.449 4.550 -0.000 0.000 0.338 62 Y C 0.013 176.013 175.900 0.167 0.000 1.123 62 Y CA -2.054 56.181 58.100 0.225 0.000 1.046 62 Y CB -0.060 38.685 38.460 0.476 0.000 1.299 62 Y HN -0.008 nan 8.280 nan 0.000 0.464 74 H N 0.715 119.807 119.070 0.037 0.000 2.683 74 H HA 0.528 5.084 4.556 -0.000 0.000 0.339 74 H C 0.728 175.894 175.328 -0.270 0.000 1.081 74 H CA 0.414 56.440 56.048 -0.036 0.000 1.432 74 H CB 1.426 31.262 29.762 0.123 0.000 1.462 74 H HN 0.337 nan 8.280 nan 0.000 0.557 75 T N -0.715 113.564 114.554 -0.459 0.000 2.864 75 T HA 0.277 4.627 4.350 -0.000 0.000 0.299 75 T C 1.174 175.297 174.700 -0.961 0.000 1.166 75 T CA -0.959 60.738 62.100 -0.673 0.000 1.007 75 T CB 0.986 69.584 68.868 -0.450 0.000 1.219 75 T HN 0.375 nan 8.240 nan 0.000 0.506 76 L N 0.183 120.885 121.223 -0.868 0.000 2.191 76 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 76 L C 2.103 178.939 176.870 -0.056 0.000 1.103 76 L CA 1.164 55.741 54.840 -0.439 0.000 0.769 76 L CB -0.588 41.248 42.059 -0.371 0.000 0.908 76 L HN 0.580 nan 8.230 nan 0.000 0.438 77 F N 0.500 120.340 119.950 -0.184 0.000 2.146 77 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 77 F C 2.418 178.211 175.800 -0.012 0.000 1.096 77 F CA 0.955 58.914 58.000 -0.069 0.000 1.275 77 F CB -0.808 38.153 39.000 -0.065 0.000 1.008 77 F HN 0.009 nan 8.300 nan 0.000 0.480 78 K N -1.143 119.346 120.400 0.148 0.000 2.057 78 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 78 K C 2.066 178.861 176.600 0.326 0.000 1.049 78 K CA 1.565 57.963 56.287 0.184 0.000 0.931 78 K CB -0.439 32.150 32.500 0.149 0.000 0.714 78 K HN 0.188 nan 8.250 nan 0.000 0.440 79 W N 1.433 122.821 121.300 0.147 0.000 2.358 79 W HA -0.046 4.614 4.660 -0.000 0.000 0.303 79 W C 1.893 178.452 176.519 0.067 0.000 1.208 79 W CA 0.582 57.996 57.345 0.115 0.000 1.274 79 W CB -0.983 28.539 29.460 0.103 0.000 1.138 79 W HN 0.018 nan 8.180 nan 0.000 0.515 80 L N -0.417 120.985 121.223 0.300 0.000 2.056 80 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 80 L C 2.373 179.331 176.870 0.147 0.000 1.078 80 L CA 1.646 56.597 54.840 0.185 0.000 0.749 80 L CB -1.385 40.774 42.059 0.166 0.000 0.901 80 L HN -0.105 nan 8.230 nan 0.000 0.433 81 T N -0.202 114.443 114.554 0.152 0.000 2.665 81 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 81 T C 1.704 176.470 174.700 0.109 0.000 1.035 81 T CA 1.682 63.849 62.100 0.112 0.000 1.151 81 T CB -0.283 68.649 68.868 0.106 0.000 0.862 81 T HN 0.300 nan 8.240 nan 0.000 0.438 82 N N 0.992 119.775 118.700 0.139 0.000 2.142 82 N HA 0.048 4.788 4.740 -0.000 0.000 0.186 82 N C 1.872 177.421 175.510 0.065 0.000 1.023 82 N CA 0.849 53.963 53.050 0.107 0.000 0.852 82 N CB -0.436 38.131 38.487 0.133 0.000 0.998 82 N HN 0.402 nan 8.380 nan 0.000 0.424 83 I N 0.954 121.565 120.570 0.068 0.000 2.315 83 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 83 I C 1.954 178.100 176.117 0.048 0.000 1.117 83 I CA 0.632 61.953 61.300 0.035 0.000 1.404 83 I CB -0.175 37.842 38.000 0.027 0.000 1.071 83 I HN 0.069 nan 8.210 nan 0.000 0.419 84 L N 0.516 121.776 121.223 0.062 0.000 2.131 84 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 84 L C 2.842 179.749 176.870 0.061 0.000 1.092 84 L CA 1.314 56.189 54.840 0.059 0.000 0.759 84 L CB -0.822 41.273 42.059 0.059 0.000 0.903 84 L HN 0.269 nan 8.230 nan 0.000 0.435 85 A N -0.284 122.575 122.820 0.065 0.000 1.930 85 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 85 A C 2.326 179.965 177.584 0.091 0.000 1.175 85 A CA 1.412 53.494 52.037 0.075 0.000 0.627 85 A CB -0.604 18.438 19.000 0.069 0.000 0.815 85 A HN 0.196 nan 8.150 nan 0.000 0.443 86 V N -0.354 119.599 119.914 0.065 0.000 2.358 86 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 86 V C 2.572 178.737 176.094 0.118 0.000 1.047 86 V CA 1.867 64.209 62.300 0.070 0.000 1.035 86 V CB -0.755 31.078 31.823 0.017 0.000 0.658 86 V HN 0.366 nan 8.190 nan 0.000 0.452 87 V N 0.342 120.303 119.914 0.079 0.000 2.287 87 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 87 V C 2.302 178.433 176.094 0.063 0.000 1.053 87 V CA 2.323 64.662 62.300 0.064 0.000 1.027 87 V CB -0.739 31.111 31.823 0.044 0.000 0.646 87 V HN 0.546 nan 8.190 nan 0.000 0.447 88 D N -1.313 119.130 120.400 0.071 0.000 2.144 88 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 88 D C 1.901 178.237 176.300 0.061 0.000 0.984 88 D CA 1.445 55.477 54.000 0.053 0.000 0.834 88 D CB -0.296 40.538 40.800 0.056 0.000 0.955 88 D HN 0.603 nan 8.370 nan 0.000 0.465 89 Y N 1.630 121.926 120.300 -0.008 0.000 2.145 89 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 89 Y C 2.296 178.176 175.900 -0.033 0.000 1.145 89 Y CA 1.965 60.056 58.100 -0.014 0.000 1.148 89 Y CB -0.349 38.109 38.460 -0.003 0.000 0.981 89 Y HN -0.049 nan 8.280 nan 0.000 0.507 90 A N 0.337 123.215 122.820 0.096 0.000 1.978 90 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 90 A C 2.133 179.627 177.584 -0.150 0.000 1.170 90 A CA 1.924 53.948 52.037 -0.021 0.000 0.636 90 A CB -0.596 18.440 19.000 0.059 0.000 0.810 90 A HN 0.558 nan 8.150 nan 0.000 0.448 91 K N -0.428 119.906 120.400 -0.109 0.000 2.362 91 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 91 K C 1.501 178.000 176.600 -0.168 0.000 1.046 91 K CA 1.127 57.342 56.287 -0.120 0.000 0.952 91 K CB -0.030 32.429 32.500 -0.070 0.000 0.753 91 K HN 0.416 nan 8.250 nan 0.000 0.466 92 K N 0.417 120.681 120.400 -0.226 0.000 2.393 92 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 92 K C 0.059 176.485 176.600 -0.290 0.000 1.026 92 K CA -0.006 56.139 56.287 -0.237 0.000 1.064 92 K CB 0.287 32.641 32.500 -0.242 0.000 0.833 92 K HN 0.054 nan 8.250 nan 0.000 0.521 93 L N 2.106 123.101 121.223 -0.380 0.000 2.418 93 L HA -0.002 4.338 4.340 -0.000 0.000 0.274 93 L C 0.793 177.412 176.870 -0.419 0.000 1.135 93 L CA -0.331 54.252 54.840 -0.430 0.000 0.870 93 L CB 0.625 42.319 42.059 -0.608 0.000 1.154 93 L HN 0.016 nan 8.230 nan 0.000 0.462 94 D N 2.384 122.647 120.400 -0.229 0.000 2.178 94 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 94 D C 1.754 177.985 176.300 -0.116 0.000 0.974 94 D CA 1.327 55.246 54.000 -0.134 0.000 0.841 94 D CB 0.067 40.850 40.800 -0.029 0.000 0.953 94 D HN 0.621 nan 8.370 nan 0.000 0.478 95 F N -0.077 119.860 119.950 -0.022 0.000 2.604 95 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 95 F C 0.665 176.465 175.800 -0.001 0.000 1.131 95 F CA -0.199 57.796 58.000 -0.008 0.000 1.457 95 F CB -0.857 38.142 39.000 -0.000 0.000 1.095 95 F HN -0.344 nan 8.300 nan 0.000 0.574 96 V N 2.557 122.075 119.914 -0.660 0.000 2.555 96 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 96 V C 1.234 177.252 176.094 -0.128 0.000 1.044 96 V CA 0.473 62.532 62.300 -0.402 0.000 1.026 96 V CB 0.907 32.431 31.823 -0.498 0.000 0.981 96 V HN 0.586 nan 8.190 nan 0.000 0.480 97 T N 1.506 116.050 114.554 -0.016 0.000 3.523 97 T HA 0.147 4.496 4.350 -0.000 0.000 0.216 97 T C 0.265 174.947 174.700 -0.031 0.000 0.922 97 T CA -0.073 62.023 62.100 -0.006 0.000 1.558 97 T CB 0.075 68.966 68.868 0.039 0.000 1.424 97 T HN 0.549 nan 8.240 nan 0.000 0.452 98 D N 0.870 121.268 120.400 -0.004 0.000 2.217 98 D HA 0.584 5.224 4.640 -0.000 0.000 0.248 98 D C -0.611 175.633 176.300 -0.093 0.000 1.008 98 D CA -0.438 53.505 54.000 -0.095 0.000 0.914 98 D CB 1.758 42.468 40.800 -0.151 0.000 1.182 98 D HN 0.410 nan 8.370 nan 0.000 0.451 99 I N 1.567 122.015 120.570 -0.202 0.000 2.433 99 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 99 I C -0.792 175.181 176.117 -0.240 0.000 1.001 99 I CA -0.756 60.483 61.300 -0.102 0.000 1.119 99 I CB 0.986 38.957 38.000 -0.048 0.000 1.289 99 I HN 0.178 nan 8.210 nan 0.000 0.438 100 Y N 5.230 125.563 120.300 0.055 0.000 2.562 100 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 100 Y C -0.060 175.869 175.900 0.049 0.000 1.025 100 Y CA -0.878 57.262 58.100 0.067 0.000 1.082 100 Y CB 2.101 40.606 38.460 0.075 0.000 1.264 100 Y HN 0.310 nan 8.280 nan 0.000 0.478 101 M N 1.900 121.621 119.600 0.201 0.000 2.393 101 M HA 0.745 5.225 4.480 -0.000 0.000 0.299 101 M C -1.302 175.040 176.300 0.069 0.000 1.103 101 M CA -0.730 54.623 55.300 0.090 0.000 0.910 101 M CB 2.361 34.966 32.600 0.008 0.000 1.659 101 M HN 0.766 nan 8.290 nan 0.000 0.445 102 A N 1.903 124.750 122.820 0.044 0.000 2.475 102 A HA 1.026 5.346 4.320 -0.000 0.000 0.301 102 A C -0.724 176.864 177.584 0.007 0.000 1.059 102 A CA -0.557 51.495 52.037 0.025 0.000 0.710 102 A CB 2.043 21.064 19.000 0.036 0.000 1.288 102 A HN 0.924 nan 8.150 nan 0.000 0.408 103 G N 0.222 109.027 108.800 0.008 0.000 2.720 103 G HA2 0.547 4.507 3.960 -0.000 0.000 0.295 103 G HA3 0.547 4.507 3.960 -0.000 0.000 0.295 103 G C -1.740 173.199 174.900 0.065 0.000 1.437 103 G CA -0.435 44.672 45.100 0.011 0.000 0.886 103 G HN 0.925 nan 8.290 nan 0.000 0.509 104 H N 0.989 120.044 119.070 -0.024 0.000 2.466 104 H HA 0.616 5.172 4.556 -0.000 0.000 0.338 104 H C 0.799 176.106 175.328 -0.034 0.000 1.091 104 H CA 0.642 56.682 56.048 -0.014 0.000 1.207 104 H CB 1.930 31.716 29.762 0.040 0.000 1.466 104 H HN 0.875 nan 8.280 nan 0.000 0.493 105 S N 2.713 118.062 115.700 -0.584 0.000 4.140 105 S HA -0.331 4.139 4.470 -0.000 0.000 0.618 105 S C 1.635 176.159 174.600 -0.128 0.000 1.896 105 S CA 1.779 59.774 58.200 -0.341 0.000 4.240 105 S CB -1.167 61.889 63.200 -0.241 0.000 0.208 105 S HN 0.901 nan 8.310 nan 0.000 0.487 106 Q N 0.861 120.605 119.800 -0.092 0.000 2.297 106 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 106 Q C 2.252 178.205 176.000 -0.078 0.000 0.962 106 Q CA 1.062 56.829 55.803 -0.061 0.000 0.879 106 Q CB -0.560 28.149 28.738 -0.049 0.000 0.947 106 Q HN 0.770 nan 8.270 nan 0.000 0.462 107 G N 0.551 109.281 108.800 -0.116 0.000 2.422 107 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 107 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 107 G C 1.303 176.153 174.900 -0.085 0.000 1.140 107 G CA 0.731 45.749 45.100 -0.136 0.000 0.775 107 G HN 0.453 nan 8.290 nan 0.000 0.545 108 G N 1.045 109.800 108.800 -0.074 0.000 2.421 108 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 108 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 108 G C 1.741 176.597 174.900 -0.074 0.000 1.171 108 G CA 1.057 46.118 45.100 -0.066 0.000 0.775 108 G HN 0.429 nan 8.290 nan 0.000 0.543 109 L N 1.288 122.467 121.223 -0.073 0.000 2.012 109 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 109 L C 2.797 179.610 176.870 -0.096 0.000 1.073 109 L CA 2.689 57.473 54.840 -0.094 0.000 0.748 109 L CB -0.820 41.203 42.059 -0.059 0.000 0.891 109 L HN 0.163 nan 8.230 nan 0.000 0.431 110 S N -0.646 115.025 115.700 -0.047 0.000 2.382 110 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 110 S C 1.956 176.521 174.600 -0.059 0.000 1.027 110 S CA 1.511 59.695 58.200 -0.026 0.000 0.991 110 S CB -0.700 62.516 63.200 0.028 0.000 0.823 110 S HN 0.584 nan 8.310 nan 0.000 0.469 111 V N -0.562 119.310 119.914 -0.070 0.000 2.719 111 V HA 0.006 4.126 4.120 -0.000 0.000 0.252 111 V C 1.893 177.927 176.094 -0.099 0.000 1.065 111 V CA 1.136 63.391 62.300 -0.075 0.000 1.086 111 V CB -0.939 30.842 31.823 -0.070 0.000 0.700 111 V HN 0.351 nan 8.190 nan 0.000 0.467 112 M N 0.263 119.803 119.600 -0.099 0.000 2.108 112 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 112 M C 2.176 178.441 176.300 -0.058 0.000 1.066 112 M CA 2.241 57.497 55.300 -0.073 0.000 1.107 112 M CB -0.552 31.999 32.600 -0.081 0.000 1.356 112 M HN 0.342 nan 8.290 nan 0.000 0.406 113 L N -0.612 120.509 121.223 -0.170 0.000 2.005 113 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 113 L C 2.839 179.740 176.870 0.052 0.000 1.072 113 L CA 1.181 55.855 54.840 -0.277 0.000 0.744 113 L CB -1.035 40.651 42.059 -0.623 0.000 0.895 113 L HN 0.280 nan 8.230 nan 0.000 0.433 114 A N 0.144 122.970 122.820 0.010 0.000 1.930 114 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 114 A C 2.525 180.146 177.584 0.061 0.000 1.175 114 A CA 1.574 53.647 52.037 0.061 0.000 0.627 114 A CB -0.658 18.359 19.000 0.028 0.000 0.815 114 A HN 0.393 nan 8.150 nan 0.000 0.443 115 A N -0.129 122.678 122.820 -0.021 0.000 1.972 115 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 115 A C 2.448 180.086 177.584 0.089 0.000 1.169 115 A CA 1.928 53.901 52.037 -0.106 0.000 0.635 115 A CB -0.852 17.842 19.000 -0.510 0.000 0.810 115 A HN 0.989 nan 8.150 nan 0.000 0.446 116 A N -0.496 122.439 122.820 0.193 0.000 1.898 116 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 116 A C 2.203 179.921 177.584 0.224 0.000 1.181 116 A CA 1.701 53.928 52.037 0.317 0.000 0.620 116 A CB -0.511 18.711 19.000 0.370 0.000 0.819 116 A HN 0.517 nan 8.150 nan 0.000 0.442 117 M N -0.596 119.134 119.600 0.217 0.000 2.296 117 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 117 M C 0.523 176.890 176.300 0.112 0.000 1.064 117 M CA 0.984 56.374 55.300 0.150 0.000 1.109 117 M CB 0.022 32.725 32.600 0.171 0.000 1.396 117 M HN 0.211 nan 8.290 nan 0.000 0.430 118 E N 0.289 120.562 120.200 0.122 0.000 2.609 118 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 118 E C 1.049 177.733 176.600 0.141 0.000 1.013 118 E CA -0.054 56.406 56.400 0.100 0.000 1.093 118 E CB 0.100 29.844 29.700 0.074 0.000 1.129 118 E HN 0.561 nan 8.360 nan 0.000 0.450 119 R N 0.789 121.395 120.500 0.177 0.000 2.152 119 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 119 R C 1.052 177.419 176.300 0.111 0.000 1.117 119 R CA 1.534 57.777 56.100 0.239 0.000 0.981 119 R CB -0.269 30.151 30.300 0.200 0.000 0.870 119 R HN -0.034 nan 8.270 nan 0.000 0.451 120 D N 1.004 121.441 120.400 0.062 0.000 2.277 120 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 120 D C 1.709 178.014 176.300 0.009 0.000 0.962 120 D CA 0.573 54.584 54.000 0.019 0.000 0.865 120 D CB 0.041 40.846 40.800 0.008 0.000 0.939 120 D HN 0.287 nan 8.370 nan 0.000 0.510 121 I N 0.478 121.064 120.570 0.026 0.000 2.927 121 I HA 0.071 4.241 4.170 -0.000 0.000 0.268 121 I C 0.885 176.992 176.117 -0.016 0.000 1.153 121 I CA -0.138 61.160 61.300 -0.002 0.000 1.459 121 I CB -0.231 37.773 38.000 0.008 0.000 1.149 121 I HN -0.081 nan 8.210 nan 0.000 0.443 122 I N 2.448 123.050 120.570 0.052 0.000 2.322 122 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 122 I C 1.526 177.692 176.117 0.081 0.000 1.060 122 I CA 0.165 61.497 61.300 0.052 0.000 1.309 122 I CB 1.012 39.074 38.000 0.103 0.000 1.415 122 I HN 0.182 nan 8.210 nan 0.000 0.492 123 K N 5.136 125.437 120.400 -0.165 0.000 2.155 123 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 123 K C 0.515 177.144 176.600 0.049 0.000 1.052 123 K CA 0.854 57.021 56.287 -0.199 0.000 0.948 123 K CB 0.477 32.636 32.500 -0.568 0.000 0.728 123 K HN 0.771 nan 8.250 nan 0.000 0.448 124 A N 0.275 123.228 122.820 0.222 0.000 2.610 124 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 124 A C -2.147 175.695 177.584 0.431 0.000 1.086 124 A CA -0.828 51.498 52.037 0.482 0.000 0.677 124 A CB 1.408 20.737 19.000 0.547 0.000 1.278 124 A HN 0.113 nan 8.150 nan 0.000 0.414 125 L N 0.874 122.297 121.223 0.334 0.000 2.410 125 L HA 0.806 5.146 4.340 -0.000 0.000 0.270 125 L C -1.481 175.394 176.870 0.008 0.000 0.983 125 L CA -0.269 54.599 54.840 0.048 0.000 0.822 125 L CB 1.526 43.418 42.059 -0.278 0.000 1.285 125 L HN 0.564 nan 8.230 nan 0.000 0.409 126 I N 6.265 126.824 120.570 -0.018 0.000 2.595 126 I HA 0.340 4.510 4.170 -0.000 0.000 0.275 126 I C -2.392 173.691 176.117 -0.057 0.000 1.092 126 I CA -1.470 59.782 61.300 -0.081 0.000 1.145 126 I CB 1.477 39.454 38.000 -0.038 0.000 1.276 126 I HN 0.439 nan 8.210 nan 0.000 0.497 127 P HA 0.296 nan 4.420 nan 0.000 0.287 127 P C -0.701 176.606 177.300 0.011 0.000 1.307 127 P CA -0.117 62.967 63.100 -0.027 0.000 0.777 127 P CB 0.672 32.361 31.700 -0.018 0.000 0.883 128 L N 2.747 123.997 121.223 0.044 0.000 2.255 128 L HA 0.245 4.585 4.340 -0.000 0.000 0.289 128 L C 0.431 177.303 176.870 0.004 0.000 1.046 128 L CA -0.499 54.423 54.840 0.137 0.000 0.816 128 L CB 0.297 42.536 42.059 0.299 0.000 1.197 128 L HN 0.389 nan 8.230 nan 0.000 0.427 129 S N 2.497 118.163 115.700 -0.056 0.000 3.447 129 S HA -0.110 4.360 4.470 -0.000 0.000 0.371 129 S C -2.094 172.383 174.600 -0.204 0.000 0.951 129 S CA -0.259 57.698 58.200 -0.405 0.000 1.269 129 S CB -1.587 61.217 63.200 -0.660 0.000 0.919 129 S HN 0.524 nan 8.310 nan 0.000 0.516 130 P HA 0.323 nan 4.420 nan 0.000 0.271 130 P C -0.138 177.199 177.300 0.063 0.000 1.216 130 P CA -0.232 62.861 63.100 -0.011 0.000 0.776 130 P CB 0.811 32.512 31.700 0.002 0.000 0.881 131 A N 3.002 125.833 122.820 0.019 0.000 3.135 131 A HA 0.394 4.714 4.320 -0.000 0.000 0.253 131 A C 1.502 179.122 177.584 0.060 0.000 1.638 131 A CA -0.019 52.050 52.037 0.053 0.000 1.295 131 A CB -1.176 17.824 19.000 -0.001 0.000 1.106 131 A HN 0.546 nan 8.150 nan 0.000 0.648 132 A N 0.272 123.137 122.820 0.075 0.000 2.208 132 A HA 0.159 4.479 4.320 -0.000 0.000 0.209 132 A C 1.552 179.228 177.584 0.153 0.000 1.161 132 A CA 0.522 52.561 52.037 0.004 0.000 0.782 132 A CB -0.193 18.671 19.000 -0.227 0.000 0.816 132 A HN 0.533 nan 8.150 nan 0.000 0.477 133 M N -0.477 119.246 119.600 0.205 0.000 2.561 133 M HA 0.222 4.702 4.480 -0.000 0.000 0.238 133 M C 1.535 177.924 176.300 0.148 0.000 1.131 133 M CA 0.206 55.622 55.300 0.194 0.000 1.046 133 M CB -1.039 31.661 32.600 0.166 0.000 1.532 133 M HN 0.414 nan 8.290 nan 0.000 0.497 134 I N 1.032 121.689 120.570 0.144 0.000 2.163 134 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 134 I C -0.522 175.671 176.117 0.126 0.000 1.085 134 I CA 1.815 63.222 61.300 0.178 0.000 1.347 134 I CB -1.566 36.564 38.000 0.217 0.000 1.044 134 I HN 0.172 nan 8.210 nan 0.000 0.408 135 P HA -0.222 nan 4.420 nan 0.000 0.215 135 P C 1.477 178.810 177.300 0.056 0.000 1.157 135 P CA 1.494 64.612 63.100 0.031 0.000 0.868 135 P CB -0.029 31.675 31.700 0.007 0.000 0.788 136 E N -0.273 119.972 120.200 0.074 0.000 2.077 136 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 136 E C 1.912 178.539 176.600 0.045 0.000 0.989 136 E CA 1.070 57.507 56.400 0.061 0.000 0.800 136 E CB -0.506 29.235 29.700 0.069 0.000 0.746 136 E HN 0.138 nan 8.360 nan 0.000 0.452 137 I N 1.072 121.680 120.570 0.063 0.000 2.226 137 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 137 I C 2.611 178.747 176.117 0.032 0.000 1.100 137 I CA 1.010 62.336 61.300 0.045 0.000 1.374 137 I CB -0.349 37.698 38.000 0.079 0.000 1.057 137 I HN 0.177 nan 8.210 nan 0.000 0.413 138 A N 0.797 123.668 122.820 0.086 0.000 1.933 138 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 138 A C 2.374 180.000 177.584 0.070 0.000 1.175 138 A CA 1.377 53.488 52.037 0.123 0.000 0.628 138 A CB -0.532 18.552 19.000 0.140 0.000 0.814 138 A HN 0.332 nan 8.150 nan 0.000 0.444 139 R N -0.593 119.930 120.500 0.038 0.000 2.189 139 R HA -0.069 4.271 4.340 -0.000 0.000 0.218 139 R C 2.060 178.349 176.300 -0.019 0.000 1.074 139 R CA 1.539 57.652 56.100 0.021 0.000 0.991 139 R CB -0.403 29.911 30.300 0.023 0.000 0.883 139 R HN 0.748 nan 8.270 nan 0.000 0.457 140 T N -3.405 111.117 114.554 -0.053 0.000 3.100 140 T HA 0.132 4.482 4.350 -0.000 0.000 0.253 140 T C 1.256 175.828 174.700 -0.213 0.000 1.118 140 T CA 0.598 62.639 62.100 -0.099 0.000 1.058 140 T CB 0.623 69.441 68.868 -0.083 0.000 0.953 140 T HN 0.343 nan 8.240 nan 0.000 0.515 141 G N 0.874 109.475 108.800 -0.332 0.000 2.142 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.225 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.225 141 G C -0.442 173.727 174.900 -1.218 0.000 1.015 141 G CA -0.104 44.464 45.100 -0.887 0.000 0.716 141 G HN 0.669 nan 8.290 nan 0.000 0.508 142 E N -0.998 118.833 120.200 -0.615 0.000 2.244 142 E HA 0.825 5.175 4.350 -0.000 0.000 0.266 142 E C -0.450 176.095 176.600 -0.091 0.000 0.914 142 E CA -0.964 55.215 56.400 -0.369 0.000 0.794 142 E CB 2.739 32.331 29.700 -0.181 0.000 1.210 142 E HN 0.311 nan 8.360 nan 0.000 0.414 143 L N 4.364 125.586 121.223 -0.002 0.000 2.737 143 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 143 L C -0.394 176.406 176.870 -0.117 0.000 0.949 143 L CA -0.280 54.558 54.840 -0.003 0.000 0.952 143 L CB 0.385 42.477 42.059 0.056 0.000 1.337 143 L HN 0.819 nan 8.230 nan 0.000 0.430 144 L N 3.256 124.394 121.223 -0.141 0.000 5.352 144 L HA -0.331 4.009 4.340 -0.000 0.000 0.053 144 L C 1.341 178.165 176.870 -0.077 0.000 2.872 144 L CA 1.583 56.343 54.840 -0.133 0.000 1.575 144 L CB -1.186 40.707 42.059 -0.277 0.000 2.871 144 L HN 0.833 nan 8.230 nan 0.000 0.934 145 G N -0.087 108.665 108.800 -0.080 0.000 3.141 145 G HA2 0.398 4.357 3.960 -0.000 0.000 0.218 145 G HA3 0.398 4.357 3.960 -0.000 0.000 0.218 145 G C -0.115 174.765 174.900 -0.033 0.000 1.170 145 G CA -0.092 44.980 45.100 -0.047 0.000 0.769 145 G HN 0.047 nan 8.290 nan 0.000 0.546 146 L N 0.266 121.475 121.223 -0.023 0.000 2.343 146 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 146 L C -0.091 176.783 176.870 0.007 0.000 1.056 146 L CA -1.064 53.800 54.840 0.040 0.000 0.804 146 L CB 1.840 43.975 42.059 0.127 0.000 1.203 146 L HN -0.062 nan 8.230 nan 0.000 0.440 147 K N 2.836 123.243 120.400 0.011 0.000 2.471 147 K HA 0.708 5.028 4.320 -0.000 0.000 0.252 147 K C -1.384 175.219 176.600 0.005 0.000 0.938 147 K CA -0.343 55.869 56.287 -0.125 0.000 0.796 147 K CB 1.004 33.445 32.500 -0.099 0.000 1.161 147 K HN 0.319 nan 8.250 nan 0.000 0.425 148 F N -0.226 119.711 119.950 -0.022 0.000 2.629 148 F HA 0.523 5.050 4.527 -0.000 0.000 0.316 148 F C -0.251 175.542 175.800 -0.013 0.000 1.081 148 F CA -1.386 56.603 58.000 -0.018 0.000 0.954 148 F CB 0.827 39.814 39.000 -0.021 0.000 1.337 148 F HN 0.362 nan 8.300 nan 0.000 0.474 149 D N 2.690 123.194 120.400 0.174 0.000 2.417 149 D HA 0.162 4.802 4.640 -0.000 0.000 0.250 149 D C -1.649 174.770 176.300 0.199 0.000 1.166 149 D CA -2.100 51.962 54.000 0.103 0.000 0.881 149 D CB 1.408 42.261 40.800 0.087 0.000 1.164 149 D HN 0.282 nan 8.370 nan 0.000 0.467 150 P HA -0.063 nan 4.420 nan 0.000 0.234 150 P C 0.440 177.829 177.300 0.148 0.000 1.167 150 P CA 0.683 63.875 63.100 0.153 0.000 0.763 150 P CB 0.461 32.183 31.700 0.037 0.000 0.835 151 E N -0.834 119.429 120.200 0.105 0.000 2.472 151 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 151 E C 0.145 176.783 176.600 0.063 0.000 1.033 151 E CA 0.313 56.754 56.400 0.069 0.000 0.886 151 E CB 0.011 29.738 29.700 0.045 0.000 0.944 151 E HN 0.297 nan 8.360 nan 0.000 0.492 152 N N 0.998 119.751 118.700 0.089 0.000 2.762 152 N HA 0.274 5.014 4.740 -0.000 0.000 0.252 152 N C -0.620 174.908 175.510 0.030 0.000 1.269 152 N CA -0.140 52.941 53.050 0.051 0.000 0.799 152 N CB 1.288 39.804 38.487 0.048 0.000 1.173 152 N HN 0.000 nan 8.380 nan 0.000 0.516 153 I N 2.154 122.698 120.570 -0.044 0.000 2.441 153 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 153 I C -1.666 174.306 176.117 -0.241 0.000 1.049 153 I CA -1.574 59.592 61.300 -0.225 0.000 1.381 153 I CB 0.644 38.525 38.000 -0.198 0.000 1.409 153 I HN 0.088 nan 8.210 nan 0.000 0.523 154 P HA 0.090 nan 4.420 nan 0.000 0.271 154 P C -0.148 177.041 177.300 -0.185 0.000 1.218 154 P CA -0.204 62.761 63.100 -0.225 0.000 0.780 154 P CB 0.679 32.235 31.700 -0.240 0.000 0.901 155 D N 0.148 120.478 120.400 -0.116 0.000 2.144 155 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 155 D C 0.536 176.782 176.300 -0.090 0.000 0.984 155 D CA 1.566 55.512 54.000 -0.089 0.000 0.834 155 D CB 0.232 40.996 40.800 -0.060 0.000 0.955 155 D HN 0.566 nan 8.370 nan 0.000 0.465 156 E N -0.540 119.603 120.200 -0.095 0.000 2.272 156 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 156 E C -1.526 175.009 176.600 -0.107 0.000 0.877 156 E CA -0.599 55.751 56.400 -0.082 0.000 0.755 156 E CB 1.436 31.104 29.700 -0.053 0.000 1.192 156 E HN -0.134 nan 8.360 nan 0.000 0.422 157 L N 3.245 124.403 121.223 -0.110 0.000 2.381 157 L HA 0.444 4.784 4.340 -0.000 0.000 0.274 157 L C -1.010 175.796 176.870 -0.107 0.000 0.988 157 L CA -1.088 53.674 54.840 -0.130 0.000 0.824 157 L CB 1.968 43.917 42.059 -0.182 0.000 1.263 157 L HN 0.544 nan 8.230 nan 0.000 0.410 158 D N 2.566 122.910 120.400 -0.093 0.000 2.371 158 D HA 0.525 5.164 4.640 -0.000 0.000 0.256 158 D C -0.058 176.153 176.300 -0.148 0.000 1.193 158 D CA 0.514 54.464 54.000 -0.083 0.000 0.881 158 D CB 1.447 42.211 40.800 -0.059 0.000 1.143 158 D HN 0.633 nan 8.370 nan 0.000 0.473 159 A N 2.497 125.238 122.820 -0.132 0.000 2.539 159 A HA 0.520 4.840 4.320 -0.000 0.000 0.272 159 A C -0.850 176.675 177.584 -0.099 0.000 1.286 159 A CA -0.865 51.007 52.037 -0.276 0.000 0.792 159 A CB 0.527 19.368 19.000 -0.265 0.000 1.355 159 A HN 0.482 nan 8.150 nan 0.000 0.472 160 W N 0.985 122.357 121.300 0.120 0.000 2.551 160 W HA 0.047 4.707 4.660 -0.000 0.000 0.336 160 W C 0.555 177.116 176.519 0.069 0.000 1.158 160 W CA 2.086 59.509 57.345 0.130 0.000 1.258 160 W CB -0.475 29.141 29.460 0.260 0.000 1.157 160 W HN 1.013 nan 8.180 nan 0.000 0.562 161 D N 1.259 121.791 120.400 0.221 0.000 2.751 161 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 161 D C 1.123 177.461 176.300 0.063 0.000 1.149 161 D CA 2.294 56.360 54.000 0.111 0.000 0.682 161 D CB -1.105 39.744 40.800 0.082 0.000 1.068 161 D HN 0.864 nan 8.370 nan 0.000 0.429 162 G N -2.355 106.480 108.800 0.058 0.000 2.184 162 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 162 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 162 G C 0.575 175.502 174.900 0.044 0.000 0.975 162 G CA 1.110 46.230 45.100 0.032 0.000 0.642 162 G HN 1.141 nan 8.290 nan 0.000 0.536 163 R N -0.167 120.388 120.500 0.091 0.000 2.438 163 R HA 0.824 5.164 4.340 -0.000 0.000 0.287 163 R C 0.265 176.641 176.300 0.126 0.000 1.077 163 R CA 1.093 57.270 56.100 0.128 0.000 1.034 163 R CB -0.051 30.364 30.300 0.192 0.000 0.993 163 R HN 1.720 nan 8.270 nan 0.000 0.459 164 K N 2.518 122.980 120.400 0.103 0.000 2.248 164 K HA 0.665 4.985 4.320 -0.000 0.000 0.281 164 K C -0.326 176.329 176.600 0.093 0.000 1.054 164 K CA -0.403 55.920 56.287 0.059 0.000 0.903 164 K CB 0.670 33.191 32.500 0.035 0.000 1.077 164 K HN 0.595 nan 8.250 nan 0.000 0.474 165 L N 2.144 123.386 121.223 0.032 0.000 2.330 165 L HA 0.483 4.823 4.340 -0.000 0.000 0.271 165 L C 0.459 177.318 176.870 -0.019 0.000 1.013 165 L CA -1.128 53.724 54.840 0.019 0.000 0.816 165 L CB 2.255 44.256 42.059 -0.097 0.000 1.287 165 L HN 0.681 nan 8.230 nan 0.000 0.435 166 K N 0.545 120.942 120.400 -0.003 0.000 2.168 166 K HA 0.163 4.483 4.320 -0.000 0.000 0.258 166 K C 1.080 177.655 176.600 -0.043 0.000 1.010 166 K CA 0.130 56.399 56.287 -0.029 0.000 0.929 166 K CB 0.868 33.354 32.500 -0.023 0.000 0.998 166 K HN 0.818 nan 8.250 nan 0.000 0.479 167 G N 1.791 110.542 108.800 -0.082 0.000 2.499 167 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.221 167 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.221 167 G C 1.056 175.911 174.900 -0.076 0.000 1.109 167 G CA 0.632 45.662 45.100 -0.116 0.000 0.749 167 G HN 0.570 nan 8.290 nan 0.000 0.568 168 N N -0.178 118.488 118.700 -0.058 0.000 2.205 168 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 168 N C 1.683 177.129 175.510 -0.107 0.000 1.015 168 N CA 1.087 54.090 53.050 -0.078 0.000 0.862 168 N CB -0.491 37.955 38.487 -0.068 0.000 0.986 168 N HN 0.564 nan 8.380 nan 0.000 0.429 169 Y N 1.718 121.907 120.300 -0.184 0.000 2.114 169 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 169 Y C 2.232 178.016 175.900 -0.193 0.000 1.165 169 Y CA 1.495 59.460 58.100 -0.226 0.000 1.148 169 Y CB -0.247 38.108 38.460 -0.174 0.000 0.972 169 Y HN -0.171 nan 8.280 nan 0.000 0.504 170 V N 0.642 120.594 119.914 0.063 0.000 2.379 170 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 170 V C 2.330 178.372 176.094 -0.087 0.000 1.044 170 V CA 2.120 64.435 62.300 0.026 0.000 1.036 170 V CB -0.610 31.253 31.823 0.066 0.000 0.664 170 V HN 0.343 nan 8.190 nan 0.000 0.453 171 R N -0.269 120.166 120.500 -0.109 0.000 2.091 171 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 171 R C 2.237 178.418 176.300 -0.197 0.000 1.136 171 R CA 1.631 57.663 56.100 -0.112 0.000 0.959 171 R CB -0.649 29.596 30.300 -0.092 0.000 0.856 171 R HN 0.401 nan 8.270 nan 0.000 0.437 172 V N 0.873 120.576 119.914 -0.352 0.000 2.307 172 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 172 V C 2.457 178.220 176.094 -0.552 0.000 1.045 172 V CA 1.924 63.832 62.300 -0.654 0.000 1.024 172 V CB -0.754 30.486 31.823 -0.971 0.000 0.651 172 V HN 0.423 nan 8.190 nan 0.000 0.449 173 A N -0.775 121.745 122.820 -0.501 0.000 1.940 173 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 173 A C 2.150 179.629 177.584 -0.175 0.000 1.176 173 A CA 2.064 53.875 52.037 -0.377 0.000 0.631 173 A CB -0.580 18.183 19.000 -0.394 0.000 0.814 173 A HN 0.643 nan 8.150 nan 0.000 0.446 174 Q N -0.785 118.948 119.800 -0.111 0.000 2.234 174 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 174 Q C 2.175 178.165 176.000 -0.017 0.000 0.980 174 Q CA 1.917 57.701 55.803 -0.032 0.000 0.869 174 Q CB -0.465 28.274 28.738 0.001 0.000 0.912 174 Q HN 0.926 nan 8.270 nan 0.000 0.436 175 T N -1.786 112.744 114.554 -0.041 0.000 3.055 175 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 175 T C 0.868 175.619 174.700 0.084 0.000 1.111 175 T CA -0.012 62.109 62.100 0.036 0.000 1.118 175 T CB 0.122 69.041 68.868 0.085 0.000 0.909 175 T HN -0.050 nan 8.240 nan 0.000 0.501 176 I N 3.144 123.738 120.570 0.040 0.000 2.379 176 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 176 I C -0.075 176.121 176.117 0.131 0.000 1.063 176 I CA -0.476 60.885 61.300 0.103 0.000 1.351 176 I CB 0.560 38.537 38.000 -0.037 0.000 1.410 176 I HN 0.122 nan 8.210 nan 0.000 0.505 177 R N 6.311 126.956 120.500 0.241 0.000 2.391 177 R HA 0.228 4.568 4.340 -0.000 0.000 0.310 177 R C 1.050 177.532 176.300 0.304 0.000 1.174 177 R CA -0.512 55.714 56.100 0.209 0.000 1.118 177 R CB 0.325 30.724 30.300 0.164 0.000 1.134 177 R HN 0.410 nan 8.270 nan 0.000 0.524 178 V N 1.922 121.955 119.914 0.198 0.000 2.332 178 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 178 V C 1.536 177.757 176.094 0.212 0.000 1.055 178 V CA 1.849 64.231 62.300 0.136 0.000 1.038 178 V CB -0.170 31.642 31.823 -0.020 0.000 0.651 178 V HN 0.534 nan 8.190 nan 0.000 0.450 179 E N 0.121 120.458 120.200 0.228 0.000 2.160 179 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 179 E C 1.876 178.551 176.600 0.125 0.000 0.991 179 E CA 1.423 57.936 56.400 0.188 0.000 0.810 179 E CB -0.380 29.414 29.700 0.157 0.000 0.742 179 E HN 0.599 nan 8.360 nan 0.000 0.466 180 D N -0.630 119.853 120.400 0.138 0.000 2.117 180 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 180 D C 1.488 177.782 176.300 -0.009 0.000 0.987 180 D CA 0.854 54.867 54.000 0.022 0.000 0.829 180 D CB -0.228 40.528 40.800 -0.073 0.000 0.961 180 D HN 0.214 nan 8.370 nan 0.000 0.460 181 F N 0.155 120.115 119.950 0.017 0.000 2.206 181 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 181 F C 2.452 178.275 175.800 0.039 0.000 1.090 181 F CA 0.278 58.299 58.000 0.034 0.000 1.323 181 F CB -0.474 38.536 39.000 0.016 0.000 1.028 181 F HN -0.165 nan 8.300 nan 0.000 0.492 182 V N 0.087 120.064 119.914 0.105 0.000 2.295 182 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 182 V C 1.912 177.993 176.094 -0.021 0.000 1.049 182 V CA 2.083 64.260 62.300 -0.205 0.000 1.024 182 V CB -0.512 31.024 31.823 -0.478 0.000 0.648 182 V HN 0.240 nan 8.190 nan 0.000 0.447 183 D N -0.250 120.161 120.400 0.018 0.000 2.182 183 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 183 D C 2.117 178.467 176.300 0.083 0.000 0.986 183 D CA 0.933 54.960 54.000 0.045 0.000 0.847 183 D CB -0.143 40.671 40.800 0.023 0.000 0.942 183 D HN 0.281 nan 8.370 nan 0.000 0.467 184 K N -0.352 120.109 120.400 0.102 0.000 2.400 184 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 184 K C 0.083 176.796 176.600 0.188 0.000 1.033 184 K CA -0.121 56.228 56.287 0.103 0.000 1.021 184 K CB -0.034 32.498 32.500 0.052 0.000 0.808 184 K HN 0.238 nan 8.250 nan 0.000 0.505 185 Y N 1.730 122.136 120.300 0.175 0.000 2.593 185 Y HA 0.060 4.609 4.550 -0.000 0.000 0.331 185 Y C 0.843 176.881 175.900 0.229 0.000 0.986 185 Y CA -0.431 57.793 58.100 0.207 0.000 1.262 185 Y CB 0.637 39.264 38.460 0.280 0.000 1.098 185 Y HN 0.009 nan 8.280 nan 0.000 0.506 186 T N 0.339 114.763 114.554 -0.217 0.000 3.069 186 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 186 T C 0.471 175.047 174.700 -0.206 0.000 1.053 186 T CA -0.255 61.787 62.100 -0.096 0.000 0.964 186 T CB -0.009 68.831 68.868 -0.048 0.000 1.005 186 T HN 0.366 nan 8.240 nan 0.000 0.532 187 K N 1.976 122.044 120.400 -0.553 0.000 2.132 187 K HA 0.355 4.675 4.320 -0.000 0.000 0.240 187 K C -2.759 173.806 176.600 -0.058 0.000 1.036 187 K CA -2.075 53.995 56.287 -0.361 0.000 0.888 187 K CB -0.127 32.077 32.500 -0.493 0.000 1.071 187 K HN 0.048 nan 8.250 nan 0.000 0.502 188 P HA 0.016 nan 4.420 nan 0.000 0.268 188 P C -1.136 176.390 177.300 0.376 0.000 1.204 188 P CA -0.011 63.240 63.100 0.252 0.000 0.768 188 P CB 0.615 32.474 31.700 0.264 0.000 0.842 189 V N 4.286 124.306 119.914 0.177 0.000 2.735 189 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 189 V C -0.386 175.528 176.094 -0.301 0.000 1.061 189 V CA -0.701 61.549 62.300 -0.083 0.000 0.913 189 V CB 2.060 33.603 31.823 -0.466 0.000 1.005 189 V HN 0.304 nan 8.190 nan 0.000 0.428 190 L N 5.478 126.338 121.223 -0.603 0.000 2.316 190 L HA 0.644 4.984 4.340 -0.000 0.000 0.280 190 L C -0.688 175.985 176.870 -0.329 0.000 1.006 190 L CA 0.189 54.619 54.840 -0.684 0.000 0.836 190 L CB 0.954 42.276 42.059 -1.228 0.000 1.221 190 L HN 0.549 nan 8.230 nan 0.000 0.418 191 I N 5.396 125.870 120.570 -0.160 0.000 2.353 191 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 191 I C -0.572 175.555 176.117 0.016 0.000 0.992 191 I CA -0.808 60.476 61.300 -0.027 0.000 1.268 191 I CB 1.702 39.752 38.000 0.084 0.000 1.387 191 I HN 0.237 nan 8.210 nan 0.000 0.478 192 V N 5.572 125.519 119.914 0.055 0.000 2.495 192 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 192 V C -0.808 175.441 176.094 0.260 0.000 1.031 192 V CA -0.587 61.769 62.300 0.094 0.000 0.871 192 V CB 1.592 33.394 31.823 -0.034 0.000 0.988 192 V HN 0.720 nan 8.190 nan 0.000 0.432 193 H N 1.587 120.806 119.070 0.249 0.000 3.086 193 H HA 0.552 5.108 4.556 -0.000 0.000 0.353 193 H C 0.114 175.648 175.328 0.345 0.000 1.134 193 H CA -0.284 55.979 56.048 0.358 0.000 1.248 193 H CB 1.687 31.667 29.762 0.364 0.000 1.878 193 H HN 0.914 nan 8.280 nan 0.000 0.527 194 G N 1.359 110.453 108.800 0.489 0.000 2.432 194 G HA2 0.082 4.042 3.960 -0.000 0.000 0.257 194 G HA3 0.082 4.042 3.960 -0.000 0.000 0.257 194 G C 0.432 175.443 174.900 0.185 0.000 1.238 194 G CA -0.096 45.179 45.100 0.293 0.000 0.838 194 G HN 0.821 nan 8.290 nan 0.000 0.547 195 D N 0.330 120.648 120.400 -0.138 0.000 2.340 195 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 195 D C 0.878 177.096 176.300 -0.137 0.000 1.039 195 D CA 0.355 54.070 54.000 -0.475 0.000 0.866 195 D CB 0.488 40.820 40.800 -0.780 0.000 0.913 195 D HN 0.236 nan 8.370 nan 0.000 0.523 196 Q N 0.671 120.476 119.800 0.009 0.000 2.182 196 Q HA 0.122 4.462 4.340 -0.000 0.000 0.305 196 Q C -0.568 175.486 176.000 0.091 0.000 0.880 196 Q CA -0.271 55.566 55.803 0.055 0.000 1.131 196 Q CB 0.452 29.233 28.738 0.072 0.000 1.237 196 Q HN 0.305 nan 8.270 nan 0.000 0.447 197 D N 2.357 122.846 120.400 0.149 0.000 2.382 197 D HA -0.061 4.579 4.640 -0.000 0.000 0.259 197 D C 1.173 177.542 176.300 0.115 0.000 1.224 197 D CA 0.262 54.368 54.000 0.176 0.000 0.894 197 D CB 1.022 42.040 40.800 0.363 0.000 1.127 197 D HN 0.191 nan 8.370 nan 0.000 0.487 198 E N 3.479 123.715 120.200 0.060 0.000 2.435 198 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 198 E C 0.701 177.297 176.600 -0.008 0.000 1.029 198 E CA 0.323 56.742 56.400 0.032 0.000 0.865 198 E CB 0.194 29.910 29.700 0.026 0.000 0.833 198 E HN 0.384 nan 8.360 nan 0.000 0.510 199 A N 0.763 123.528 122.820 -0.091 0.000 1.984 199 A HA 0.323 4.643 4.320 -0.000 0.000 0.203 199 A C 0.861 178.343 177.584 -0.170 0.000 1.292 199 A CA 0.274 52.184 52.037 -0.212 0.000 0.782 199 A CB 0.716 19.388 19.000 -0.547 0.000 0.924 199 A HN 0.058 nan 8.150 nan 0.000 0.475 200 V N 1.718 121.547 119.914 -0.141 0.000 2.483 200 V HA 0.366 4.486 4.120 -0.000 0.000 0.297 200 V C -2.922 173.319 176.094 0.246 0.000 1.027 200 V CA -1.968 60.373 62.300 0.068 0.000 0.855 200 V CB 1.728 33.617 31.823 0.109 0.000 0.995 200 V HN 0.144 nan 8.190 nan 0.000 0.424 201 P HA 0.042 nan 4.420 nan 0.000 0.267 201 P C 0.300 177.593 177.300 -0.013 0.000 1.209 201 P CA 0.107 63.275 63.100 0.114 0.000 0.763 201 P CB 0.296 32.030 31.700 0.057 0.000 0.816 202 Y N 4.597 124.769 120.300 -0.213 0.000 2.181 202 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 202 Y C 1.657 177.349 175.900 -0.346 0.000 1.179 202 Y CA 2.029 59.796 58.100 -0.555 0.000 1.179 202 Y CB -0.469 37.886 38.460 -0.176 0.000 0.973 202 Y HN 0.333 nan 8.280 nan 0.000 0.519 203 E N 0.372 120.400 120.200 -0.286 0.000 2.160 203 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 203 E C 2.377 178.805 176.600 -0.286 0.000 0.991 203 E CA 1.299 57.519 56.400 -0.300 0.000 0.810 203 E CB -0.600 29.041 29.700 -0.098 0.000 0.742 203 E HN 0.589 nan 8.360 nan 0.000 0.466 204 A N 0.213 122.913 122.820 -0.201 0.000 1.933 204 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 204 A C 2.322 179.877 177.584 -0.049 0.000 1.175 204 A CA 1.833 53.801 52.037 -0.115 0.000 0.628 204 A CB -0.513 18.522 19.000 0.058 0.000 0.814 204 A HN 0.197 nan 8.150 nan 0.000 0.444 205 S N -0.657 114.969 115.700 -0.123 0.000 2.406 205 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 205 S C 1.894 176.432 174.600 -0.102 0.000 1.020 205 S CA 1.091 59.293 58.200 0.003 0.000 0.965 205 S CB -0.328 62.883 63.200 0.017 0.000 0.798 205 S HN 0.359 nan 8.310 nan 0.000 0.488 206 V N 2.276 121.980 119.914 -0.351 0.000 2.252 206 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 206 V C 2.677 178.687 176.094 -0.140 0.000 1.056 206 V CA 1.949 64.089 62.300 -0.266 0.000 1.022 206 V CB -1.290 30.317 31.823 -0.361 0.000 0.641 206 V HN 0.544 nan 8.190 nan 0.000 0.445 207 A N -0.511 122.193 122.820 -0.195 0.000 1.877 207 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 207 A C 2.028 179.503 177.584 -0.180 0.000 1.186 207 A CA 1.880 53.781 52.037 -0.226 0.000 0.620 207 A CB -0.752 18.030 19.000 -0.364 0.000 0.822 207 A HN 0.449 nan 8.150 nan 0.000 0.443 208 F N 1.289 121.224 119.950 -0.024 0.000 2.216 208 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 208 F C 2.963 178.831 175.800 0.113 0.000 1.085 208 F CA 1.334 59.335 58.000 0.001 0.000 1.326 208 F CB -0.599 38.422 39.000 0.035 0.000 1.027 208 F HN 0.377 nan 8.300 nan 0.000 0.497 209 S N -0.241 115.624 115.700 0.275 0.000 2.399 209 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 209 S C 1.951 176.662 174.600 0.184 0.000 1.022 209 S CA 0.879 59.224 58.200 0.241 0.000 0.983 209 S CB -0.293 62.983 63.200 0.127 0.000 0.803 209 S HN 0.242 nan 8.310 nan 0.000 0.480 210 K N 0.937 121.398 120.400 0.102 0.000 2.243 210 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 210 K C 2.304 178.952 176.600 0.080 0.000 1.051 210 K CA 0.791 57.119 56.287 0.068 0.000 0.970 210 K CB -0.370 32.138 32.500 0.012 0.000 0.755 210 K HN 0.623 nan 8.250 nan 0.000 0.465 211 Q N -0.173 119.676 119.800 0.081 0.000 2.123 211 Q HA -0.024 4.316 4.340 -0.000 0.000 0.196 211 Q C -0.016 176.039 176.000 0.091 0.000 0.958 211 Q CA 0.387 56.221 55.803 0.051 0.000 0.841 211 Q CB 0.135 28.882 28.738 0.014 0.000 0.915 211 Q HN 0.195 nan 8.270 nan 0.000 0.455 212 Y N 1.425 121.812 120.300 0.144 0.000 2.805 212 Y HA -0.175 4.375 4.550 -0.000 0.000 0.337 212 Y C 1.597 177.556 175.900 0.099 0.000 1.252 212 Y CA 0.608 58.791 58.100 0.137 0.000 1.515 212 Y CB 0.502 39.054 38.460 0.153 0.000 1.305 212 Y HN 0.054 nan 8.280 nan 0.000 0.600 213 K N 1.539 122.108 120.400 0.282 0.000 2.097 213 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 213 K C 0.234 176.921 176.600 0.145 0.000 1.049 213 K CA 1.482 57.866 56.287 0.162 0.000 0.933 213 K CB 0.087 32.656 32.500 0.114 0.000 0.717 213 K HN 0.589 nan 8.250 nan 0.000 0.442 214 N N 0.360 119.156 118.700 0.161 0.000 2.725 214 N HA 0.082 4.822 4.740 -0.000 0.000 0.248 214 N C -2.214 173.358 175.510 0.103 0.000 1.402 214 N CA -0.494 52.625 53.050 0.114 0.000 0.766 214 N CB 0.581 39.119 38.487 0.085 0.000 1.223 214 N HN 0.136 nan 8.380 nan 0.000 0.515 215 C N 2.612 121.977 119.300 0.108 0.000 2.441 215 C HA 0.603 5.063 4.460 -0.000 0.000 0.318 215 C C -0.493 174.532 174.990 0.058 0.000 1.222 215 C CA -0.814 58.236 59.018 0.052 0.000 1.474 215 C CB 0.523 28.324 27.740 0.101 0.000 2.125 215 C HN 0.616 nan 8.230 nan 0.000 0.479 216 K N 4.515 124.921 120.400 0.010 0.000 2.213 216 K HA 0.639 4.959 4.320 -0.000 0.000 0.270 216 K C -1.205 175.386 176.600 -0.015 0.000 1.002 216 K CA -0.561 55.733 56.287 0.011 0.000 0.868 216 K CB 1.171 33.682 32.500 0.019 0.000 1.093 216 K HN 0.699 nan 8.250 nan 0.000 0.454 217 L N 5.385 126.625 121.223 0.028 0.000 2.282 217 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 217 L C -1.375 175.530 176.870 0.058 0.000 1.033 217 L CA -0.370 54.498 54.840 0.047 0.000 0.807 217 L CB 1.599 43.696 42.059 0.064 0.000 1.209 217 L HN 0.367 nan 8.230 nan 0.000 0.423 218 V N 4.483 124.431 119.914 0.057 0.000 2.384 218 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 218 V C 0.124 176.295 176.094 0.129 0.000 1.020 218 V CA -0.442 61.895 62.300 0.062 0.000 0.850 218 V CB 1.589 33.416 31.823 0.007 0.000 0.987 218 V HN 0.860 nan 8.190 nan 0.000 0.436 219 T N 6.450 121.091 114.554 0.145 0.000 2.799 219 T HA 0.497 4.847 4.350 -0.000 0.000 0.286 219 T C -0.076 174.673 174.700 0.082 0.000 0.973 219 T CA -0.280 61.930 62.100 0.183 0.000 1.035 219 T CB 0.738 69.713 68.868 0.177 0.000 0.932 219 T HN 0.301 nan 8.240 nan 0.000 0.469 220 I N 5.689 126.315 120.570 0.093 0.000 2.287 220 I HA 0.285 4.454 4.170 -0.000 0.000 0.290 220 I C -2.357 173.783 176.117 0.038 0.000 1.069 220 I CA -3.597 57.742 61.300 0.064 0.000 1.237 220 I CB 0.158 38.233 38.000 0.125 0.000 1.418 220 I HN 0.258 nan 8.210 nan 0.000 0.481 221 P HA 0.221 nan 4.420 nan 0.000 0.271 221 P C 1.000 178.327 177.300 0.046 0.000 1.220 221 P CA 0.436 63.520 63.100 -0.026 0.000 0.768 221 P CB 0.823 32.492 31.700 -0.051 0.000 0.848 222 G N 1.549 110.381 108.800 0.052 0.000 2.179 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 222 G C 0.177 175.218 174.900 0.234 0.000 0.977 222 G CA 0.063 45.242 45.100 0.133 0.000 0.641 222 G HN 0.570 nan 8.290 nan 0.000 0.533 223 D N 0.329 120.844 120.400 0.191 0.000 2.385 223 D HA 0.696 5.336 4.640 -0.000 0.000 0.254 223 D C 1.246 177.585 176.300 0.066 0.000 1.053 223 D CA 0.592 54.693 54.000 0.167 0.000 0.992 223 D CB 1.392 42.330 40.800 0.230 0.000 1.145 223 D HN 0.345 nan 8.370 nan 0.000 0.523 224 T N -1.602 112.905 114.554 -0.078 0.000 2.893 224 T HA 0.175 4.525 4.350 -0.000 0.000 0.279 224 T C 1.251 175.864 174.700 -0.145 0.000 0.991 224 T CA -0.060 61.979 62.100 -0.101 0.000 0.950 224 T CB 0.756 69.493 68.868 -0.217 0.000 1.223 224 T HN 0.393 nan 8.240 nan 0.000 0.585 225 H N -0.663 118.261 119.070 -0.243 0.000 2.387 225 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 225 H C 1.414 176.372 175.328 -0.617 0.000 1.090 225 H CA 1.374 57.226 56.048 -0.327 0.000 1.332 225 H CB -0.647 29.003 29.762 -0.185 0.000 1.386 225 H HN 0.600 nan 8.280 nan 0.000 0.516 226 C N 0.221 119.099 119.300 -0.704 0.000 2.668 226 C HA 0.180 4.640 4.460 -0.000 0.000 0.301 226 C C -0.666 173.858 174.990 -0.777 0.000 1.351 226 C CA -0.429 57.930 59.018 -1.098 0.000 1.757 226 C CB -2.029 25.091 27.740 -1.033 0.000 2.179 226 C HN 0.663 nan 8.230 nan 0.000 0.586 227 Y N 0.163 120.310 120.300 -0.256 0.000 3.178 227 Y HA -0.213 4.337 4.550 -0.000 0.000 0.200 227 Y C 0.906 176.682 175.900 -0.206 0.000 1.427 227 Y CA 0.358 58.352 58.100 -0.177 0.000 1.250 227 Y CB -2.732 35.657 38.460 -0.117 0.000 1.421 227 Y HN 0.379 nan 8.280 nan 0.000 0.506 228 D N -0.625 119.626 120.400 -0.247 0.000 2.178 228 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 228 D C 1.643 177.850 176.300 -0.155 0.000 0.980 228 D CA 2.164 56.020 54.000 -0.241 0.000 0.842 228 D CB -0.079 40.520 40.800 -0.334 0.000 0.948 228 D HN 0.825 nan 8.370 nan 0.000 0.472 229 H N -1.747 117.290 119.070 -0.055 0.000 2.476 229 H HA 0.163 4.719 4.556 -0.000 0.000 0.292 229 H C 0.536 175.579 175.328 -0.475 0.000 1.019 229 H CA 0.475 56.379 56.048 -0.239 0.000 1.330 229 H CB 0.591 30.233 29.762 -0.199 0.000 1.451 229 H HN 0.104 nan 8.280 nan 0.000 0.535 230 H N 0.446 119.600 119.070 0.140 0.000 2.716 230 H HA 0.046 4.602 4.556 -0.000 0.000 0.230 230 H C 0.717 176.064 175.328 0.032 0.000 1.401 230 H CA -0.180 55.916 56.048 0.081 0.000 1.168 230 H CB 0.818 30.627 29.762 0.078 0.000 1.935 230 H HN 0.169 nan 8.280 nan 0.000 0.538 231 L N 2.109 123.392 121.223 0.101 0.000 2.129 231 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 231 L C 2.511 179.373 176.870 -0.013 0.000 1.087 231 L CA 1.952 56.811 54.840 0.031 0.000 0.757 231 L CB -0.107 41.980 42.059 0.047 0.000 0.896 231 L HN 0.417 nan 8.230 nan 0.000 0.434 232 E N -0.363 119.857 120.200 0.033 0.000 2.268 232 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 232 E C 2.045 178.646 176.600 0.001 0.000 0.995 232 E CA 1.486 57.897 56.400 0.018 0.000 0.836 232 E CB -0.771 28.954 29.700 0.042 0.000 0.763 232 E HN 0.625 nan 8.360 nan 0.000 0.491 233 L N 0.674 121.905 121.223 0.013 0.000 2.156 233 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 233 L C 2.691 179.513 176.870 -0.080 0.000 1.095 233 L CA 0.633 55.457 54.840 -0.026 0.000 0.770 233 L CB -0.373 41.672 42.059 -0.024 0.000 0.914 233 L HN -0.017 nan 8.230 nan 0.000 0.439 234 V N 0.239 120.062 119.914 -0.151 0.000 2.237 234 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 234 V C 2.805 178.804 176.094 -0.158 0.000 1.046 234 V CA 2.564 64.707 62.300 -0.261 0.000 1.007 234 V CB -1.143 30.350 31.823 -0.550 0.000 0.638 234 V HN 0.657 nan 8.190 nan 0.000 0.445 235 T N -1.346 113.138 114.554 -0.117 0.000 2.788 235 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 235 T C 1.749 176.421 174.700 -0.046 0.000 1.044 235 T CA 1.755 63.812 62.100 -0.072 0.000 1.139 235 T CB -0.393 68.443 68.868 -0.053 0.000 0.867 235 T HN 0.414 nan 8.240 nan 0.000 0.454 236 E N 2.200 122.377 120.200 -0.038 0.000 2.077 236 E HA 0.017 4.366 4.350 -0.000 0.000 0.193 236 E C 2.303 178.896 176.600 -0.012 0.000 0.989 236 E CA 1.488 57.875 56.400 -0.021 0.000 0.800 236 E CB -0.930 28.761 29.700 -0.016 0.000 0.746 236 E HN 0.646 nan 8.360 nan 0.000 0.452 237 A N -0.133 122.671 122.820 -0.026 0.000 1.898 237 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 237 A C 2.523 180.118 177.584 0.019 0.000 1.181 237 A CA 1.516 53.546 52.037 -0.011 0.000 0.620 237 A CB -0.731 18.242 19.000 -0.045 0.000 0.819 237 A HN 0.188 nan 8.150 nan 0.000 0.442 238 V N 0.464 120.372 119.914 -0.009 0.000 2.295 238 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 238 V C 2.562 178.692 176.094 0.060 0.000 1.049 238 V CA 2.416 64.733 62.300 0.028 0.000 1.024 238 V CB -0.653 31.158 31.823 -0.019 0.000 0.648 238 V HN 0.704 nan 8.190 nan 0.000 0.447 239 K N 0.112 120.522 120.400 0.017 0.000 2.032 239 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 239 K C 2.109 178.719 176.600 0.018 0.000 1.048 239 K CA 2.142 58.430 56.287 0.003 0.000 0.927 239 K CB -0.173 32.322 32.500 -0.010 0.000 0.712 239 K HN 0.600 nan 8.250 nan 0.000 0.441 240 E N -0.391 119.833 120.200 0.040 0.000 2.072 240 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 240 E C 1.933 178.581 176.600 0.080 0.000 0.985 240 E CA 1.204 57.632 56.400 0.047 0.000 0.801 240 E CB -0.225 29.504 29.700 0.049 0.000 0.750 240 E HN 0.335 nan 8.360 nan 0.000 0.452 241 F N 1.194 121.122 119.950 -0.036 0.000 2.146 241 F HA -0.144 4.382 4.527 -0.000 0.000 0.298 241 F C 2.168 177.936 175.800 -0.054 0.000 1.096 241 F CA 1.166 59.147 58.000 -0.032 0.000 1.275 241 F CB 0.036 39.019 39.000 -0.028 0.000 1.008 241 F HN -0.082 nan 8.300 nan 0.000 0.480 242 M N -0.123 119.445 119.600 -0.053 0.000 2.254 242 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 242 M C 2.270 178.431 176.300 -0.232 0.000 1.066 242 M CA 1.197 56.345 55.300 -0.253 0.000 1.123 242 M CB -1.168 31.329 32.600 -0.171 0.000 1.388 242 M HN 0.270 nan 8.290 nan 0.000 0.425 243 L N -0.422 120.724 121.223 -0.130 0.000 2.093 243 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 243 L C 2.440 179.246 176.870 -0.107 0.000 1.085 243 L CA 1.209 55.991 54.840 -0.098 0.000 0.755 243 L CB -0.536 41.491 42.059 -0.054 0.000 0.904 243 L HN 0.361 nan 8.230 nan 0.000 0.435 244 E N -0.377 119.745 120.200 -0.130 0.000 2.085 244 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 244 E C 2.190 178.687 176.600 -0.172 0.000 0.994 244 E CA 1.228 57.547 56.400 -0.135 0.000 0.801 244 E CB 0.178 29.797 29.700 -0.135 0.000 0.743 244 E HN 0.426 nan 8.360 nan 0.000 0.453 245 Q N 0.321 119.949 119.800 -0.288 0.000 2.083 245 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 245 Q C 2.468 178.443 176.000 -0.043 0.000 0.969 245 Q CA 1.370 57.053 55.803 -0.200 0.000 0.838 245 Q CB -0.453 28.129 28.738 -0.261 0.000 0.900 245 Q HN 0.620 nan 8.270 nan 0.000 0.436 246 I N -2.532 117.995 120.570 -0.072 0.000 2.830 246 I HA 0.069 4.239 4.170 -0.000 0.000 0.263 246 I C 1.839 177.957 176.117 0.002 0.000 1.230 246 I CA 1.050 62.356 61.300 0.009 0.000 1.480 246 I CB -0.322 37.663 38.000 -0.025 0.000 1.095 246 I HN -0.088 nan 8.210 nan 0.000 0.455 247 A N 1.364 124.168 122.820 -0.026 0.000 2.167 247 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 247 A C 1.249 178.826 177.584 -0.012 0.000 1.151 247 A CA 0.448 52.474 52.037 -0.019 0.000 0.735 247 A CB -0.241 18.741 19.000 -0.029 0.000 0.802 247 A HN 0.509 nan 8.150 nan 0.000 0.467 248 K N 0.000 120.394 120.400 -0.010 0.000 2.780 248 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 248 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 248 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543