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 2ckz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFILSKIADL VRIPPDQFHR DTISAITHQL NNKFANKIIP NVGLCITIYD DATA SEQUENCE LLTVEEGQXX XXXXXXYINV TFRAVVFKPF LGEIVTGWIS KCTAEGIKVS DATA SEQUENCE LLGIFDDIFI PQNMLFEGCY YTPEESAWIW PMDEETKLYF DVNEKIRFRI DATA SEQUENCE EREVFVDVXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PPAYALLGSC DATA SEQUENCE QTDGMGLVSW WEHHHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 F N 2.057 122.012 119.950 0.009 0.000 2.380 2 F HA 0.748 5.275 4.527 -0.000 0.000 0.319 2 F C 0.211 175.990 175.800 -0.035 0.000 1.113 2 F CA -0.160 57.841 58.000 0.002 0.000 1.056 2 F CB 1.047 40.071 39.000 0.040 0.000 1.289 2 F HN 0.023 nan 8.300 nan 0.000 0.515 3 I N 0.279 120.943 120.570 0.157 0.000 3.263 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.314 3 I C -1.569 174.556 176.117 0.013 0.000 1.269 3 I CA -0.900 60.425 61.300 0.041 0.000 0.942 3 I CB 2.861 40.862 38.000 0.003 0.000 1.305 3 I HN 0.221 nan 8.210 nan 0.000 0.474 4 L N 1.722 122.925 121.223 -0.034 0.000 2.356 4 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 4 L C -0.859 176.009 176.870 -0.004 0.000 0.996 4 L CA -0.388 54.427 54.840 -0.043 0.000 0.822 4 L CB 1.920 43.902 42.059 -0.128 0.000 1.256 4 L HN 0.402 nan 8.230 nan 0.000 0.413 5 S N 2.139 117.856 115.700 0.029 0.000 2.498 5 S HA 0.289 4.759 4.470 -0.000 0.000 0.317 5 S C -0.357 174.234 174.600 -0.015 0.000 1.090 5 S CA -0.642 57.565 58.200 0.011 0.000 1.089 5 S CB 1.584 64.800 63.200 0.026 0.000 0.997 5 S HN 0.421 nan 8.310 nan 0.000 0.470 6 K N 4.253 124.624 120.400 -0.050 0.000 2.363 6 K HA 0.286 4.606 4.320 -0.000 0.000 0.289 6 K C -0.896 175.576 176.600 -0.214 0.000 1.063 6 K CA 0.224 56.447 56.287 -0.107 0.000 0.967 6 K CB 0.043 32.499 32.500 -0.073 0.000 0.987 6 K HN 0.561 nan 8.250 nan 0.000 0.473 7 I N 3.299 123.590 120.570 -0.465 0.000 2.474 7 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 7 I C -0.283 175.345 176.117 -0.816 0.000 1.005 7 I CA -0.930 59.982 61.300 -0.647 0.000 1.113 7 I CB 2.028 39.521 38.000 -0.846 0.000 1.289 7 I HN 0.620 nan 8.210 nan 0.000 0.436 8 A N 4.697 127.260 122.820 -0.428 0.000 2.340 8 A HA 0.788 5.108 4.320 -0.000 0.000 0.331 8 A C -0.968 176.527 177.584 -0.148 0.000 1.140 8 A CA -0.258 51.615 52.037 -0.273 0.000 0.801 8 A CB 1.580 20.501 19.000 -0.131 0.000 1.234 8 A HN 0.767 nan 8.150 nan 0.000 0.469 9 D N -0.060 120.322 120.400 -0.029 0.000 2.725 9 D HA 0.343 4.983 4.640 -0.000 0.000 0.292 9 D C -2.045 174.337 176.300 0.135 0.000 1.288 9 D CA -0.383 53.683 54.000 0.109 0.000 0.784 9 D CB 1.333 42.275 40.800 0.237 0.000 1.308 9 D HN 0.464 nan 8.370 nan 0.000 0.429 10 L N 1.251 122.576 121.223 0.169 0.000 2.329 10 L HA 0.601 4.941 4.340 -0.000 0.000 0.279 10 L C -1.179 175.803 176.870 0.187 0.000 1.014 10 L CA -0.421 54.523 54.840 0.173 0.000 0.814 10 L CB 1.591 43.760 42.059 0.184 0.000 1.257 10 L HN 0.196 nan 8.230 nan 0.000 0.424 11 V N 5.383 125.390 119.914 0.155 0.000 2.409 11 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 11 V C -0.060 176.038 176.094 0.007 0.000 1.020 11 V CA -0.689 61.674 62.300 0.104 0.000 0.848 11 V CB 1.413 33.289 31.823 0.089 0.000 0.990 11 V HN 0.745 nan 8.190 nan 0.000 0.430 12 R N 5.529 125.994 120.500 -0.058 0.000 2.202 12 R HA 0.567 4.906 4.340 -0.000 0.000 0.334 12 R C -1.070 175.109 176.300 -0.202 0.000 1.036 12 R CA -0.367 55.552 56.100 -0.302 0.000 0.878 12 R CB 0.521 30.680 30.300 -0.235 0.000 1.067 12 R HN 0.710 nan 8.270 nan 0.000 0.457 13 I N 7.633 128.056 120.570 -0.245 0.000 2.355 13 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 13 I C -1.467 174.578 176.117 -0.120 0.000 0.999 13 I CA -2.264 58.962 61.300 -0.124 0.000 1.163 13 I CB 1.559 39.514 38.000 -0.075 0.000 1.316 13 I HN 0.548 nan 8.210 nan 0.000 0.454 14 P HA 0.101 nan 4.420 nan 0.000 0.272 14 P C -2.039 175.260 177.300 -0.002 0.000 1.248 14 P CA -0.801 62.280 63.100 -0.033 0.000 0.799 14 P CB -0.183 31.514 31.700 -0.005 0.000 0.997 15 P HA -0.071 nan 4.420 nan 0.000 0.230 15 P C -0.149 177.231 177.300 0.134 0.000 1.158 15 P CA 0.978 64.114 63.100 0.061 0.000 0.769 15 P CB 0.130 31.870 31.700 0.067 0.000 0.807 16 D N 1.294 121.762 120.400 0.113 0.000 2.608 16 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 16 D C 0.673 177.065 176.300 0.152 0.000 1.123 16 D CA 0.269 54.362 54.000 0.155 0.000 1.030 16 D CB 0.235 41.065 40.800 0.050 0.000 1.093 16 D HN 0.337 nan 8.370 nan 0.000 0.497 17 Q N 0.713 120.607 119.800 0.157 0.000 2.201 17 Q HA 0.084 4.424 4.340 -0.000 0.000 0.236 17 Q C 0.378 176.354 176.000 -0.041 0.000 0.857 17 Q CA -0.259 55.555 55.803 0.019 0.000 1.025 17 Q CB 0.194 28.893 28.738 -0.065 0.000 1.124 17 Q HN 0.174 nan 8.270 nan 0.000 0.473 18 F N -0.737 119.110 119.950 -0.173 0.000 2.147 18 F HA -0.058 4.469 4.527 -0.000 0.000 0.291 18 F C 2.063 177.794 175.800 -0.115 0.000 1.093 18 F CA 0.802 58.700 58.000 -0.169 0.000 1.263 18 F CB -0.657 38.196 39.000 -0.245 0.000 1.036 18 F HN 0.247 nan 8.300 nan 0.000 0.481 19 H N 0.841 120.024 119.070 0.187 0.000 2.710 19 H HA -0.169 4.387 4.556 -0.000 0.000 0.252 19 H C 0.984 176.338 175.328 0.044 0.000 1.043 19 H CA 1.634 57.727 56.048 0.075 0.000 1.324 19 H CB -0.869 28.906 29.762 0.022 0.000 1.780 19 H HN 0.095 nan 8.280 nan 0.000 0.894 20 R N 0.466 121.075 120.500 0.181 0.000 2.893 20 R HA 0.189 4.529 4.340 -0.000 0.000 0.245 20 R C 0.069 176.398 176.300 0.049 0.000 1.192 20 R CA -0.921 55.231 56.100 0.086 0.000 1.077 20 R CB 0.950 31.287 30.300 0.062 0.000 1.253 20 R HN 0.315 nan 8.270 nan 0.000 0.505 21 D N 0.492 120.908 120.400 0.027 0.000 2.341 21 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 21 D C 0.923 177.228 176.300 0.010 0.000 1.265 21 D CA 0.603 54.609 54.000 0.010 0.000 0.888 21 D CB 0.658 41.461 40.800 0.005 0.000 1.192 21 D HN 0.429 nan 8.370 nan 0.000 0.462 22 T N 1.192 115.746 114.554 -0.000 0.000 2.529 22 T HA -0.174 4.176 4.350 -0.000 0.000 0.261 22 T C 2.172 176.877 174.700 0.008 0.000 1.110 22 T CA 0.772 62.873 62.100 0.001 0.000 1.192 22 T CB -0.398 68.468 68.868 -0.003 0.000 0.864 22 T HN 0.374 nan 8.240 nan 0.000 0.407 23 I N 0.961 121.534 120.570 0.006 0.000 2.229 23 I HA -0.269 3.901 4.170 -0.000 0.000 0.250 23 I C 2.733 178.853 176.117 0.004 0.000 1.096 23 I CA 1.396 62.700 61.300 0.005 0.000 1.358 23 I CB -0.277 37.723 38.000 0.000 0.000 1.047 23 I HN 0.270 nan 8.210 nan 0.000 0.422 24 S N -0.138 115.567 115.700 0.009 0.000 2.371 24 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 24 S C 2.170 176.794 174.600 0.039 0.000 1.029 24 S CA 1.100 59.309 58.200 0.015 0.000 0.978 24 S CB -0.128 63.083 63.200 0.018 0.000 0.833 24 S HN 0.488 nan 8.310 nan 0.000 0.466 25 A N 1.761 124.605 122.820 0.040 0.000 1.902 25 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 25 A C 2.070 179.695 177.584 0.067 0.000 1.181 25 A CA 1.413 53.482 52.037 0.052 0.000 0.623 25 A CB -0.838 18.180 19.000 0.029 0.000 0.818 25 A HN 0.607 nan 8.150 nan 0.000 0.443 26 I N -0.451 120.140 120.570 0.036 0.000 2.087 26 I HA -0.312 3.857 4.170 -0.000 0.000 0.240 26 I C 2.582 178.704 176.117 0.008 0.000 1.054 26 I CA 2.070 63.386 61.300 0.026 0.000 1.311 26 I CB -0.904 37.106 38.000 0.017 0.000 1.024 26 I HN 0.256 nan 8.210 nan 0.000 0.402 27 T N -0.725 113.816 114.554 -0.021 0.000 2.822 27 T HA -0.272 4.078 4.350 -0.000 0.000 0.270 27 T C 1.854 176.528 174.700 -0.043 0.000 1.064 27 T CA 1.484 63.537 62.100 -0.080 0.000 1.131 27 T CB -0.492 68.332 68.868 -0.075 0.000 0.858 27 T HN 0.407 nan 8.240 nan 0.000 0.483 28 H N 0.970 120.010 119.070 -0.051 0.000 2.333 28 H HA 0.025 4.581 4.556 -0.000 0.000 0.302 28 H C 2.264 177.581 175.328 -0.018 0.000 1.075 28 H CA 1.277 57.306 56.048 -0.033 0.000 1.348 28 H CB -0.023 29.726 29.762 -0.022 0.000 1.393 28 H HN 0.261 nan 8.280 nan 0.000 0.509 29 Q N 0.570 120.494 119.800 0.208 0.000 2.124 29 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 29 Q C 2.828 178.881 176.000 0.088 0.000 0.977 29 Q CA 0.732 56.630 55.803 0.159 0.000 0.850 29 Q CB -0.122 28.684 28.738 0.112 0.000 0.901 29 Q HN 0.515 nan 8.270 nan 0.000 0.429 30 L N 0.203 121.427 121.223 0.001 0.000 2.056 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 30 L C 1.787 178.657 176.870 0.000 0.000 1.078 30 L CA 1.179 55.974 54.840 -0.075 0.000 0.749 30 L CB -0.421 41.382 42.059 -0.427 0.000 0.901 30 L HN 0.243 nan 8.230 nan 0.000 0.433 31 N N -0.268 118.386 118.700 -0.077 0.000 2.309 31 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 31 N C 1.606 177.114 175.510 -0.003 0.000 1.018 31 N CA 0.685 53.705 53.050 -0.051 0.000 0.876 31 N CB -0.032 38.374 38.487 -0.136 0.000 0.972 31 N HN 0.279 nan 8.380 nan 0.000 0.434 32 N N 1.000 119.688 118.700 -0.020 0.000 2.025 32 N HA -0.135 4.605 4.740 -0.000 0.000 0.194 32 N C 1.167 176.710 175.510 0.056 0.000 1.044 32 N CA 1.187 54.244 53.050 0.011 0.000 0.851 32 N CB -0.096 38.421 38.487 0.051 0.000 1.036 32 N HN 0.306 nan 8.380 nan 0.000 0.422 33 K N -0.737 119.740 120.400 0.128 0.000 2.366 33 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 33 K C 0.742 177.266 176.600 -0.127 0.000 1.044 33 K CA 0.669 56.982 56.287 0.043 0.000 0.973 33 K CB 0.150 32.725 32.500 0.126 0.000 0.767 33 K HN 0.146 nan 8.250 nan 0.000 0.475 34 F N -0.364 119.598 119.950 0.020 0.000 2.819 34 F HA 0.289 4.815 4.527 -0.000 0.000 0.325 34 F C 0.607 176.421 175.800 0.024 0.000 1.041 34 F CA -0.803 57.221 58.000 0.040 0.000 1.184 34 F CB 0.104 39.141 39.000 0.062 0.000 1.019 34 F HN -0.271 nan 8.300 nan 0.000 0.590 35 A N 1.425 124.341 122.820 0.161 0.000 2.526 35 A HA 0.161 4.481 4.320 -0.000 0.000 0.267 35 A C 0.980 178.608 177.584 0.073 0.000 1.095 35 A CA 0.640 52.730 52.037 0.089 0.000 0.775 35 A CB -0.866 18.149 19.000 0.025 0.000 1.036 35 A HN 0.560 nan 8.150 nan 0.000 0.510 36 N N 0.275 119.028 118.700 0.090 0.000 2.741 36 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 36 N C -0.649 174.905 175.510 0.073 0.000 1.115 36 N CA 1.911 55.009 53.050 0.081 0.000 0.724 36 N CB -1.223 37.297 38.487 0.056 0.000 1.090 36 N HN 0.803 nan 8.380 nan 0.000 0.558 37 K N 0.434 120.878 120.400 0.074 0.000 2.292 37 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 37 K C 0.241 176.870 176.600 0.049 0.000 0.940 37 K CA -0.853 55.453 56.287 0.032 0.000 0.811 37 K CB 1.447 33.919 32.500 -0.046 0.000 1.120 37 K HN 0.143 nan 8.250 nan 0.000 0.428 38 I N 3.248 123.850 120.570 0.054 0.000 2.836 38 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 38 I C 0.343 176.484 176.117 0.040 0.000 1.174 38 I CA 0.015 61.352 61.300 0.062 0.000 1.405 38 I CB 0.380 38.440 38.000 0.100 0.000 1.385 38 I HN 0.370 nan 8.210 nan 0.000 0.594 39 I N 6.803 127.407 120.570 0.056 0.000 2.362 39 I HA 0.222 4.391 4.170 -0.000 0.000 0.289 39 I C -1.490 174.712 176.117 0.141 0.000 0.994 39 I CA -1.612 59.745 61.300 0.096 0.000 1.158 39 I CB 1.492 39.577 38.000 0.141 0.000 1.315 39 I HN 0.397 nan 8.210 nan 0.000 0.451 40 P HA -0.297 nan 4.420 nan 0.000 0.239 40 P C 0.216 177.706 177.300 0.317 0.000 0.760 40 P CA 1.756 64.960 63.100 0.174 0.000 1.081 40 P CB 0.036 31.796 31.700 0.101 0.000 0.756 41 N N -1.782 116.997 118.700 0.132 0.000 2.538 41 N HA 0.176 4.916 4.740 -0.000 0.000 0.291 41 N C 0.340 175.728 175.510 -0.203 0.000 1.323 41 N CA 0.025 52.954 53.050 -0.201 0.000 0.934 41 N CB 0.807 39.097 38.487 -0.328 0.000 1.255 41 N HN 0.036 nan 8.380 nan 0.000 0.509 42 V N -1.358 118.675 119.914 0.198 0.000 3.444 42 V HA 0.580 4.699 4.120 -0.000 0.000 0.210 42 V C 1.098 177.237 176.094 0.074 0.000 1.217 42 V CA 0.721 63.079 62.300 0.096 0.000 1.302 42 V CB 0.688 32.540 31.823 0.049 0.000 1.341 42 V HN 0.411 nan 8.190 nan 0.000 0.522 43 G N -0.213 108.486 108.800 -0.169 0.000 2.360 43 G HA2 0.347 4.307 3.960 -0.000 0.000 0.276 43 G HA3 0.347 4.307 3.960 -0.000 0.000 0.276 43 G C -2.298 172.323 174.900 -0.466 0.000 1.256 43 G CA -0.149 44.474 45.100 -0.795 0.000 0.890 43 G HN 0.299 nan 8.290 nan 0.000 0.486 44 L N 1.500 122.533 121.223 -0.316 0.000 2.261 44 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 44 L C 0.673 177.609 176.870 0.111 0.000 1.059 44 L CA -1.061 53.784 54.840 0.007 0.000 0.816 44 L CB 0.277 42.413 42.059 0.128 0.000 1.191 44 L HN 0.859 nan 8.230 nan 0.000 0.431 45 C N 5.892 125.273 119.300 0.135 0.000 2.601 45 C HA 0.366 4.826 4.460 -0.000 0.000 0.409 45 C C 1.507 176.605 174.990 0.181 0.000 1.293 45 C CA -0.430 58.700 59.018 0.187 0.000 2.101 45 C CB -0.514 27.387 27.740 0.269 0.000 2.639 45 C HN 0.965 nan 8.230 nan 0.000 0.592 46 I N 2.690 123.370 120.570 0.184 0.000 3.132 46 I HA 0.190 4.360 4.170 -0.000 0.000 0.255 46 I C 0.947 177.131 176.117 0.110 0.000 1.118 46 I CA 0.594 61.986 61.300 0.154 0.000 1.463 46 I CB -0.185 37.927 38.000 0.186 0.000 1.356 46 I HN 0.671 nan 8.210 nan 0.000 0.463 47 T N 0.451 115.066 114.554 0.102 0.000 2.792 47 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 47 T C -0.924 173.797 174.700 0.035 0.000 1.310 47 T CA -0.439 61.693 62.100 0.052 0.000 1.007 47 T CB 2.507 71.399 68.868 0.040 0.000 1.335 47 T HN -0.238 nan 8.240 nan 0.000 0.504 48 I N 2.150 122.688 120.570 -0.053 0.000 2.416 48 I HA 0.240 4.410 4.170 -0.000 0.000 0.288 48 I C 0.766 176.903 176.117 0.034 0.000 1.051 48 I CA -0.204 61.027 61.300 -0.115 0.000 1.375 48 I CB 0.313 38.109 38.000 -0.341 0.000 1.407 48 I HN 0.631 nan 8.210 nan 0.000 0.516 49 Y N 5.713 125.996 120.300 -0.029 0.000 2.134 49 Y HA -0.019 4.531 4.550 -0.000 0.000 0.283 49 Y C 0.542 176.434 175.900 -0.012 0.000 1.108 49 Y CA 1.165 59.262 58.100 -0.005 0.000 1.096 49 Y CB 0.264 38.740 38.460 0.027 0.000 1.005 49 Y HN 0.687 nan 8.280 nan 0.000 0.487 50 D N -0.700 119.726 120.400 0.042 0.000 2.736 50 D HA 0.213 4.853 4.640 -0.000 0.000 0.223 50 D C -1.508 174.834 176.300 0.070 0.000 1.231 50 D CA -0.420 53.544 54.000 -0.059 0.000 0.818 50 D CB 0.802 41.499 40.800 -0.172 0.000 1.587 50 D HN 0.216 nan 8.370 nan 0.000 0.463 51 L N 1.624 122.872 121.223 0.041 0.000 2.331 51 L HA 0.313 4.653 4.340 -0.000 0.000 0.278 51 L C 1.395 178.316 176.870 0.084 0.000 1.106 51 L CA -0.721 54.185 54.840 0.111 0.000 0.824 51 L CB 1.095 43.194 42.059 0.067 0.000 1.142 51 L HN 0.342 nan 8.230 nan 0.000 0.443 52 L N 1.523 122.807 121.223 0.101 0.000 2.130 52 L HA 0.122 4.462 4.340 -0.000 0.000 0.200 52 L C 0.666 177.559 176.870 0.038 0.000 1.075 52 L CA 0.986 55.859 54.840 0.056 0.000 0.768 52 L CB 0.060 42.144 42.059 0.042 0.000 0.933 52 L HN 0.634 nan 8.230 nan 0.000 0.451 53 T N -0.076 114.502 114.554 0.041 0.000 2.887 53 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 53 T C -0.826 173.899 174.700 0.041 0.000 1.021 53 T CA -0.351 61.767 62.100 0.030 0.000 1.000 53 T CB 2.865 71.742 68.868 0.015 0.000 1.034 53 T HN -0.258 nan 8.240 nan 0.000 0.467 54 V N 2.558 122.492 119.914 0.033 0.000 2.711 54 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 54 V C -0.371 175.740 176.094 0.029 0.000 1.097 54 V CA -0.844 61.478 62.300 0.037 0.000 0.906 54 V CB 2.102 33.945 31.823 0.034 0.000 1.015 54 V HN 0.876 nan 8.190 nan 0.000 0.427 55 E N 1.909 122.129 120.200 0.033 0.000 2.469 55 E HA 0.538 4.888 4.350 -0.000 0.000 0.246 55 E C -0.696 175.923 176.600 0.031 0.000 0.969 55 E CA -0.957 55.460 56.400 0.029 0.000 0.881 55 E CB 1.675 31.392 29.700 0.029 0.000 1.320 55 E HN 0.694 nan 8.360 nan 0.000 0.421 56 E N -0.139 120.078 120.200 0.029 0.000 2.371 56 E HA 0.334 4.684 4.350 -0.000 0.000 0.257 56 E C -0.209 176.419 176.600 0.045 0.000 1.134 56 E CA -0.443 55.975 56.400 0.030 0.000 0.919 56 E CB 0.925 30.639 29.700 0.023 0.000 1.025 56 E HN 0.462 nan 8.360 nan 0.000 0.438 57 G N 0.525 109.354 108.800 0.049 0.000 2.521 57 G HA2 0.409 4.369 3.960 -0.000 0.000 0.323 57 G HA3 0.409 4.369 3.960 -0.000 0.000 0.323 57 G C -0.738 174.212 174.900 0.085 0.000 1.211 57 G CA -0.207 44.940 45.100 0.078 0.000 0.979 57 G HN 0.287 nan 8.290 nan 0.000 0.490 68 I N 2.680 123.343 120.570 0.155 0.000 2.545 68 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 68 I C -0.622 175.562 176.117 0.112 0.000 1.040 68 I CA -1.071 60.295 61.300 0.110 0.000 1.068 68 I CB 1.912 39.955 38.000 0.071 0.000 1.251 68 I HN 0.533 nan 8.210 nan 0.000 0.424 69 N N 5.076 123.829 118.700 0.089 0.000 2.555 69 N HA 0.210 4.950 4.740 -0.000 0.000 0.244 69 N C -0.562 174.988 175.510 0.068 0.000 1.114 69 N CA -0.020 53.075 53.050 0.075 0.000 0.963 69 N CB 1.154 39.673 38.487 0.052 0.000 1.276 69 N HN 0.234 nan 8.380 nan 0.000 0.510 70 V N 1.680 121.649 119.914 0.092 0.000 2.686 70 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 70 V C 0.751 176.878 176.094 0.055 0.000 1.057 70 V CA -0.146 62.222 62.300 0.113 0.000 1.012 70 V CB 1.717 33.663 31.823 0.204 0.000 1.006 70 V HN 0.416 nan 8.190 nan 0.000 0.477 71 T N 5.484 120.063 114.554 0.041 0.000 2.963 71 T HA 0.572 4.922 4.350 -0.000 0.000 0.328 71 T C -0.577 174.117 174.700 -0.010 0.000 1.048 71 T CA -0.245 61.807 62.100 -0.080 0.000 1.033 71 T CB 0.196 69.034 68.868 -0.050 0.000 1.010 71 T HN 0.516 nan 8.240 nan 0.000 0.469 72 F N 1.422 121.344 119.950 -0.047 0.000 2.914 72 F HA 0.897 5.424 4.527 -0.000 0.000 0.379 72 F C -0.457 175.324 175.800 -0.032 0.000 1.324 72 F CA -1.728 56.247 58.000 -0.042 0.000 1.112 72 F CB 1.097 40.054 39.000 -0.071 0.000 1.574 72 F HN 0.371 nan 8.300 nan 0.000 0.483 73 R N 0.522 121.312 120.500 0.484 0.000 2.725 73 R HA 0.751 5.091 4.340 -0.000 0.000 0.276 73 R C -2.056 174.473 176.300 0.382 0.000 1.189 73 R CA -0.754 55.522 56.100 0.293 0.000 1.083 73 R CB 0.888 31.278 30.300 0.151 0.000 1.262 73 R HN 1.085 nan 8.270 nan 0.000 0.415 74 A N 2.692 125.712 122.820 0.333 0.000 2.294 74 A HA 0.679 4.999 4.320 -0.000 0.000 0.330 74 A C -0.214 177.456 177.584 0.143 0.000 1.133 74 A CA -0.861 51.306 52.037 0.216 0.000 0.836 74 A CB 1.587 20.694 19.000 0.178 0.000 1.190 74 A HN 0.440 nan 8.150 nan 0.000 0.492 75 V N 1.568 121.556 119.914 0.124 0.000 2.455 75 V HA 0.353 4.473 4.120 -0.000 0.000 0.273 75 V C -0.150 176.047 176.094 0.172 0.000 1.045 75 V CA 0.038 62.396 62.300 0.096 0.000 0.976 75 V CB 0.721 32.592 31.823 0.080 0.000 0.993 75 V HN 0.562 nan 8.190 nan 0.000 0.475 76 V N 5.523 125.545 119.914 0.181 0.000 2.680 76 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 76 V C -0.472 175.740 176.094 0.197 0.000 1.052 76 V CA -0.823 61.586 62.300 0.181 0.000 0.908 76 V CB 1.921 33.799 31.823 0.092 0.000 1.001 76 V HN 0.682 nan 8.190 nan 0.000 0.431 77 F N 4.277 124.216 119.950 -0.019 0.000 2.438 77 F HA 0.587 5.114 4.527 0.000 0.000 0.356 77 F C 0.318 175.961 175.800 -0.262 0.000 1.099 77 F CA -0.026 57.813 58.000 -0.268 0.000 1.185 77 F CB 0.391 39.236 39.000 -0.258 0.000 1.115 77 F HN 0.532 nan 8.300 nan 0.000 0.526 78 K N 7.563 127.429 120.400 -0.891 0.000 3.009 78 K HA 0.262 4.581 4.320 -0.000 0.000 0.228 78 K C -2.917 173.375 176.600 -0.514 0.000 1.307 78 K CA -1.323 54.622 56.287 -0.569 0.000 0.882 78 K CB 0.668 33.035 32.500 -0.222 0.000 1.275 78 K HN 0.319 nan 8.250 nan 0.000 0.551 79 P HA -0.085 nan 4.420 nan 0.000 0.264 79 P C -0.426 176.759 177.300 -0.192 0.000 1.179 79 P CA 0.284 63.120 63.100 -0.440 0.000 0.763 79 P CB 0.165 31.620 31.700 -0.408 0.000 0.806 80 F N 1.322 121.181 119.950 -0.152 0.000 2.380 80 F HA 0.489 5.016 4.527 0.000 0.000 0.319 80 F C -0.211 175.560 175.800 -0.049 0.000 1.113 80 F CA -1.444 56.507 58.000 -0.082 0.000 1.056 80 F CB 0.080 39.035 39.000 -0.075 0.000 1.289 80 F HN -0.005 nan 8.300 nan 0.000 0.515 81 L N 2.542 123.790 121.223 0.041 0.000 2.530 81 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 81 L C 0.980 177.805 176.870 -0.075 0.000 1.141 81 L CA 0.793 55.611 54.840 -0.035 0.000 0.905 81 L CB -0.124 41.966 42.059 0.053 0.000 1.202 81 L HN 1.191 nan 8.230 nan 0.000 0.473 82 G N 2.218 110.874 108.800 -0.239 0.000 2.541 82 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.201 82 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.201 82 G C 0.278 174.956 174.900 -0.371 0.000 1.026 82 G CA -0.026 44.963 45.100 -0.185 0.000 0.687 82 G HN 0.628 nan 8.290 nan 0.000 0.492 83 E N 0.965 120.583 120.200 -0.971 0.000 2.598 83 E HA 0.198 4.548 4.350 -0.000 0.000 0.273 83 E C 0.049 176.372 176.600 -0.461 0.000 1.029 83 E CA 0.393 56.213 56.400 -0.967 0.000 0.985 83 E CB 0.094 28.907 29.700 -1.478 0.000 0.988 83 E HN 0.403 nan 8.360 nan 0.000 0.460 84 I N 4.866 125.237 120.570 -0.331 0.000 2.359 84 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 84 I C -0.669 175.199 176.117 -0.415 0.000 1.018 84 I CA -0.862 60.238 61.300 -0.333 0.000 1.173 84 I CB 1.190 39.050 38.000 -0.234 0.000 1.326 84 I HN 0.328 nan 8.210 nan 0.000 0.462 85 V N 5.060 124.564 119.914 -0.684 0.000 2.834 85 V HA 0.516 4.636 4.120 -0.000 0.000 0.313 85 V C 0.255 175.741 176.094 -1.014 0.000 1.060 85 V CA -0.265 61.580 62.300 -0.759 0.000 0.989 85 V CB 2.139 33.549 31.823 -0.689 0.000 1.041 85 V HN 0.641 nan 8.190 nan 0.000 0.459 86 T N 1.779 115.980 114.554 -0.589 0.000 2.886 86 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 86 T C 0.058 174.532 174.700 -0.377 0.000 1.012 86 T CA 0.062 61.871 62.100 -0.485 0.000 0.982 86 T CB 1.706 70.347 68.868 -0.377 0.000 1.018 86 T HN 1.138 nan 8.240 nan 0.000 0.451 87 G N 1.100 109.665 108.800 -0.391 0.000 2.731 87 G HA2 0.621 4.581 3.960 -0.000 0.000 0.309 87 G HA3 0.621 4.581 3.960 -0.000 0.000 0.309 87 G C -1.896 172.591 174.900 -0.688 0.000 1.273 87 G CA -0.721 44.091 45.100 -0.480 0.000 0.798 87 G HN 0.562 nan 8.290 nan 0.000 0.509 88 W N 0.214 121.579 121.300 0.107 0.000 2.666 88 W HA 0.502 5.162 4.660 -0.000 0.000 0.334 88 W C -0.319 176.237 176.519 0.061 0.000 1.051 88 W CA -0.794 56.590 57.345 0.064 0.000 1.224 88 W CB 1.801 31.289 29.460 0.046 0.000 1.405 88 W HN 0.220 nan 8.180 nan 0.000 0.513 89 I N 2.637 123.334 120.570 0.212 0.000 2.576 89 I HA -0.142 4.028 4.170 -0.000 0.000 0.288 89 I C 1.473 177.689 176.117 0.165 0.000 1.126 89 I CA 0.607 61.996 61.300 0.149 0.000 1.362 89 I CB 0.803 38.882 38.000 0.133 0.000 1.419 89 I HN 0.466 nan 8.210 nan 0.000 0.533 90 S N 6.185 121.968 115.700 0.138 0.000 2.325 90 S HA -0.047 4.423 4.470 -0.000 0.000 0.213 90 S C 0.870 175.538 174.600 0.114 0.000 1.031 90 S CA 1.011 59.281 58.200 0.118 0.000 0.984 90 S CB 0.266 63.519 63.200 0.089 0.000 0.939 90 S HN 0.651 nan 8.310 nan 0.000 0.438 91 K N -0.452 120.025 120.400 0.128 0.000 2.371 91 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 91 K C -1.983 174.748 176.600 0.219 0.000 0.934 91 K CA -0.678 55.701 56.287 0.152 0.000 0.798 91 K CB 1.762 34.342 32.500 0.133 0.000 1.204 91 K HN 0.294 nan 8.250 nan 0.000 0.427 92 C N 3.377 122.829 119.300 0.252 0.000 2.242 92 C HA 0.410 4.870 4.460 -0.000 0.000 0.317 92 C C -0.066 175.215 174.990 0.486 0.000 1.087 92 C CA -0.108 59.139 59.018 0.382 0.000 1.535 92 C CB -0.105 27.821 27.740 0.310 0.000 1.893 92 C HN 0.722 nan 8.230 nan 0.000 0.426 93 T N 1.870 116.729 114.554 0.507 0.000 2.943 93 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 93 T C 0.993 175.718 174.700 0.042 0.000 1.015 93 T CA -0.077 62.193 62.100 0.283 0.000 1.042 93 T CB 1.538 70.543 68.868 0.228 0.000 1.055 93 T HN 0.688 nan 8.240 nan 0.000 0.500 94 A N 1.542 123.836 122.820 -0.877 0.000 2.235 94 A HA 0.113 4.433 4.320 -0.000 0.000 0.208 94 A C 1.583 179.053 177.584 -0.190 0.000 1.172 94 A CA 0.803 52.087 52.037 -1.255 0.000 0.786 94 A CB -0.340 17.744 19.000 -1.527 0.000 0.804 94 A HN 0.725 nan 8.150 nan 0.000 0.479 95 E N -1.013 119.286 120.200 0.165 0.000 2.415 95 E HA 0.381 4.731 4.350 -0.000 0.000 0.197 95 E C 0.976 177.916 176.600 0.566 0.000 1.007 95 E CA 0.921 57.512 56.400 0.318 0.000 0.890 95 E CB 0.591 30.409 29.700 0.197 0.000 0.891 95 E HN 0.591 nan 8.360 nan 0.000 0.496 96 G N -0.685 108.551 108.800 0.728 0.000 2.344 96 G HA2 0.242 4.202 3.960 -0.000 0.000 0.282 96 G HA3 0.242 4.202 3.960 -0.000 0.000 0.282 96 G C -1.528 173.254 174.900 -0.197 0.000 1.281 96 G CA -0.947 44.135 45.100 -0.030 0.000 0.877 96 G HN -0.028 nan 8.290 nan 0.000 0.494 97 I N 0.715 120.706 120.570 -0.966 0.000 2.474 97 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 97 I C 0.020 175.817 176.117 -0.533 0.000 1.005 97 I CA -0.796 60.196 61.300 -0.514 0.000 1.113 97 I CB 2.203 39.888 38.000 -0.525 0.000 1.289 97 I HN 0.405 nan 8.210 nan 0.000 0.436 98 K N 4.782 125.176 120.400 -0.010 0.000 2.156 98 K HA 0.666 4.986 4.320 -0.000 0.000 0.271 98 K C -1.503 175.095 176.600 -0.003 0.000 0.995 98 K CA -0.446 55.911 56.287 0.117 0.000 0.890 98 K CB 1.903 34.535 32.500 0.220 0.000 1.073 98 K HN 0.399 nan 8.250 nan 0.000 0.454 99 V N 2.152 122.032 119.914 -0.058 0.000 2.735 99 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 99 V C -1.082 175.044 176.094 0.054 0.000 1.061 99 V CA -0.450 61.833 62.300 -0.029 0.000 0.913 99 V CB 2.223 33.923 31.823 -0.204 0.000 1.005 99 V HN 0.886 nan 8.190 nan 0.000 0.428 100 S N 4.365 120.172 115.700 0.178 0.000 2.536 100 S HA 0.677 5.147 4.470 -0.000 0.000 0.287 100 S C -0.815 174.028 174.600 0.406 0.000 1.101 100 S CA -0.595 57.741 58.200 0.227 0.000 0.950 100 S CB 1.400 64.700 63.200 0.167 0.000 1.056 100 S HN 0.591 nan 8.310 nan 0.000 0.481 101 L N 5.587 127.029 121.223 0.365 0.000 2.843 101 L HA 0.456 4.796 4.340 -0.000 0.000 0.234 101 L C -0.179 176.884 176.870 0.321 0.000 1.264 101 L CA -0.452 54.659 54.840 0.451 0.000 1.052 101 L CB -0.712 41.541 42.059 0.323 0.000 1.372 101 L HN 0.739 nan 8.230 nan 0.000 0.466 102 L N -0.801 120.564 121.223 0.236 0.000 0.682 102 L HA -0.317 4.023 4.340 -0.000 0.000 0.356 102 L C 1.907 178.806 176.870 0.048 0.000 1.072 102 L CA 0.631 55.489 54.840 0.031 0.000 1.223 102 L CB -0.858 41.172 42.059 -0.047 0.000 0.117 102 L HN 0.567 nan 8.230 nan 0.000 0.110 103 G N 0.057 108.861 108.800 0.006 0.000 2.927 103 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.229 103 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.229 103 G C 1.146 176.064 174.900 0.030 0.000 1.102 103 G CA 1.956 47.064 45.100 0.013 0.000 0.742 103 G HN 0.613 nan 8.290 nan 0.000 0.652 104 I N -1.783 118.806 120.570 0.031 0.000 2.068 104 I HA -0.037 4.133 4.170 -0.000 0.000 0.238 104 I C 1.055 177.187 176.117 0.025 0.000 1.046 104 I CA 1.072 62.358 61.300 -0.024 0.000 1.306 104 I CB -0.239 37.686 38.000 -0.124 0.000 1.023 104 I HN 0.154 nan 8.210 nan 0.000 0.399 105 F N 0.148 119.981 119.950 -0.195 0.000 2.601 105 F HA 0.301 4.828 4.527 0.000 0.000 0.309 105 F C -0.079 175.704 175.800 -0.029 0.000 1.089 105 F CA -1.044 56.870 58.000 -0.142 0.000 0.940 105 F CB 1.595 40.447 39.000 -0.245 0.000 1.273 105 F HN -0.058 nan 8.300 nan 0.000 0.450 106 D N 0.658 120.857 120.400 -0.334 0.000 2.448 106 D HA 0.025 4.665 4.640 -0.000 0.000 0.256 106 D C -0.459 175.587 176.300 -0.423 0.000 1.108 106 D CA 0.258 54.109 54.000 -0.248 0.000 0.848 106 D CB 0.575 41.278 40.800 -0.163 0.000 1.281 106 D HN 0.468 nan 8.370 nan 0.000 0.509 107 D N 1.821 121.648 120.400 -0.956 0.000 2.885 107 D HA 0.147 4.787 4.640 -0.000 0.000 0.234 107 D C 0.233 176.261 176.300 -0.454 0.000 1.129 107 D CA 0.345 53.889 54.000 -0.759 0.000 0.991 107 D CB 0.310 40.598 40.800 -0.852 0.000 1.137 107 D HN 0.266 nan 8.370 nan 0.000 0.459 108 I N 1.026 121.473 120.570 -0.205 0.000 2.410 108 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 108 I C -0.642 175.419 176.117 -0.093 0.000 1.009 108 I CA -0.880 60.358 61.300 -0.103 0.000 1.111 108 I CB 1.384 39.319 38.000 -0.108 0.000 1.262 108 I HN -0.139 nan 8.210 nan 0.000 0.443 109 F N 7.471 127.260 119.950 -0.267 0.000 2.522 109 F HA 0.648 5.175 4.527 -0.000 0.000 0.324 109 F C -0.605 175.023 175.800 -0.288 0.000 1.077 109 F CA -0.884 56.969 58.000 -0.245 0.000 0.944 109 F CB 1.590 40.483 39.000 -0.177 0.000 1.175 109 F HN 0.170 nan 8.300 nan 0.000 0.468 110 I N 7.410 127.385 120.570 -0.992 0.000 2.495 110 I HA 0.282 4.451 4.170 -0.000 0.000 0.277 110 I C -2.436 173.067 176.117 -1.023 0.000 1.045 110 I CA -1.872 58.947 61.300 -0.802 0.000 1.135 110 I CB 1.594 39.195 38.000 -0.665 0.000 1.241 110 I HN 0.320 nan 8.210 nan 0.000 0.469 111 P HA 0.068 nan 4.420 nan 0.000 0.276 111 P C 0.047 177.093 177.300 -0.423 0.000 1.252 111 P CA -0.338 62.523 63.100 -0.399 0.000 0.802 111 P CB 1.121 32.789 31.700 -0.054 0.000 1.035 112 Q N 2.556 122.168 119.800 -0.313 0.000 2.364 112 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 112 Q C 1.193 177.101 176.000 -0.153 0.000 0.977 112 Q CA 2.274 57.903 55.803 -0.290 0.000 0.885 112 Q CB -1.148 27.641 28.738 0.084 0.000 0.941 112 Q HN 0.595 nan 8.270 nan 0.000 0.464 113 N N -1.345 117.289 118.700 -0.109 0.000 2.383 113 N HA 0.046 4.786 4.740 -0.000 0.000 0.192 113 N C 0.580 176.017 175.510 -0.122 0.000 1.141 113 N CA 0.295 53.302 53.050 -0.071 0.000 0.851 113 N CB 0.171 38.639 38.487 -0.033 0.000 0.976 113 N HN 0.251 nan 8.380 nan 0.000 0.465 114 M N 0.490 119.963 119.600 -0.211 0.000 2.603 114 M HA 0.312 4.792 4.480 -0.000 0.000 0.380 114 M C -0.706 175.373 176.300 -0.368 0.000 1.158 114 M CA -0.176 54.974 55.300 -0.251 0.000 0.921 114 M CB 0.752 33.207 32.600 -0.242 0.000 1.417 114 M HN 0.098 nan 8.290 nan 0.000 0.523 115 L N -0.774 120.214 121.223 -0.392 0.000 2.299 115 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 115 L C -0.258 176.371 176.870 -0.401 0.000 1.012 115 L CA -1.117 53.410 54.840 -0.522 0.000 0.816 115 L CB 1.131 42.869 42.059 -0.536 0.000 1.355 115 L HN -0.042 nan 8.230 nan 0.000 0.457 116 F N -0.021 119.819 119.950 -0.182 0.000 2.490 116 F HA 0.084 4.611 4.527 -0.000 0.000 0.336 116 F C 0.978 176.832 175.800 0.090 0.000 1.178 116 F CA -0.269 57.681 58.000 -0.083 0.000 1.301 116 F CB 0.091 38.924 39.000 -0.279 0.000 1.175 116 F HN 0.375 nan 8.300 nan 0.000 0.593 117 E N 0.363 120.769 120.200 0.344 0.000 2.436 117 E HA 0.213 4.562 4.350 -0.000 0.000 0.262 117 E C 1.034 177.842 176.600 0.347 0.000 1.063 117 E CA 0.975 57.536 56.400 0.268 0.000 0.944 117 E CB 0.268 30.098 29.700 0.216 0.000 0.950 117 E HN 0.868 nan 8.360 nan 0.000 0.444 118 G N 1.540 110.513 108.800 0.288 0.000 2.253 118 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 118 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 118 G C 0.403 175.565 174.900 0.436 0.000 0.998 118 G CA 0.035 45.332 45.100 0.328 0.000 0.621 118 G HN 0.636 nan 8.290 nan 0.000 0.524 119 C N 1.532 121.079 119.300 0.412 0.000 2.634 119 C HA 0.582 5.042 4.460 -0.000 0.000 0.417 119 C C 0.589 175.888 174.990 0.516 0.000 1.334 119 C CA 0.700 59.938 59.018 0.368 0.000 1.829 119 C CB -1.571 26.293 27.740 0.207 0.000 2.665 119 C HN 0.772 nan 8.230 nan 0.000 0.614 120 Y N -0.010 120.564 120.300 0.457 0.000 2.829 120 Y HA 0.662 5.212 4.550 -0.000 0.000 0.322 120 Y C -1.124 174.783 175.900 0.011 0.000 1.357 120 Y CA -1.719 56.567 58.100 0.310 0.000 1.081 120 Y CB 0.748 39.288 38.460 0.132 0.000 1.339 120 Y HN 0.549 nan 8.280 nan 0.000 0.469 121 Y N 0.354 120.530 120.300 -0.207 0.000 2.393 121 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 121 Y C -0.646 175.174 175.900 -0.133 0.000 0.988 121 Y CA -0.650 57.090 58.100 -0.599 0.000 1.078 121 Y CB 2.182 40.024 38.460 -1.030 0.000 1.203 121 Y HN 0.842 nan 8.280 nan 0.000 0.453 122 T N 8.479 122.755 114.554 -0.464 0.000 2.912 122 T HA 0.283 4.633 4.350 -0.000 0.000 0.326 122 T C -1.942 172.543 174.700 -0.359 0.000 1.080 122 T CA -2.100 59.894 62.100 -0.177 0.000 1.000 122 T CB 0.909 69.759 68.868 -0.031 0.000 1.008 122 T HN 0.592 nan 8.240 nan 0.000 0.473 123 P HA -0.120 nan 4.420 nan 0.000 0.222 123 P C 0.880 178.201 177.300 0.034 0.000 1.147 123 P CA 0.951 64.135 63.100 0.140 0.000 0.790 123 P CB 0.295 32.143 31.700 0.247 0.000 0.780 124 E N 0.831 121.036 120.200 0.008 0.000 2.216 124 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 124 E C 1.082 177.686 176.600 0.006 0.000 0.988 124 E CA 0.661 57.071 56.400 0.017 0.000 0.834 124 E CB -0.457 29.258 29.700 0.025 0.000 0.772 124 E HN 0.328 nan 8.360 nan 0.000 0.479 125 E N 1.128 121.318 120.200 -0.017 0.000 2.569 125 E HA 0.054 4.404 4.350 -0.000 0.000 0.205 125 E C -0.287 176.289 176.600 -0.040 0.000 1.006 125 E CA 0.309 56.710 56.400 0.001 0.000 0.985 125 E CB 0.765 30.504 29.700 0.065 0.000 1.060 125 E HN 0.307 nan 8.360 nan 0.000 0.460 126 S N -0.369 115.272 115.700 -0.098 0.000 3.350 126 S HA -0.269 4.201 4.470 -0.000 0.000 0.386 126 S C 0.114 174.617 174.600 -0.161 0.000 0.994 126 S CA 0.575 58.705 58.200 -0.118 0.000 1.164 126 S CB -1.774 61.444 63.200 0.030 0.000 0.898 126 S HN 0.402 nan 8.310 nan 0.000 0.468 127 A N -0.512 122.129 122.820 -0.299 0.000 2.527 127 A HA 0.770 5.090 4.320 -0.000 0.000 0.293 127 A C -0.594 176.836 177.584 -0.257 0.000 1.117 127 A CA -1.136 50.842 52.037 -0.098 0.000 0.723 127 A CB 0.712 19.806 19.000 0.157 0.000 1.313 127 A HN 0.512 nan 8.150 nan 0.000 0.411 128 W N 0.195 121.430 121.300 -0.108 0.000 2.375 128 W HA 0.679 5.339 4.660 0.000 0.000 0.336 128 W C -0.094 176.350 176.519 -0.125 0.000 1.160 128 W CA -0.007 57.235 57.345 -0.172 0.000 1.266 128 W CB 1.165 30.435 29.460 -0.317 0.000 1.195 128 W HN 0.405 nan 8.180 nan 0.000 0.599 129 I N 1.988 122.497 120.570 -0.103 0.000 2.545 129 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 129 I C -1.247 174.813 176.117 -0.094 0.000 1.040 129 I CA -0.992 60.113 61.300 -0.324 0.000 1.068 129 I CB 1.654 39.082 38.000 -0.953 0.000 1.251 129 I HN 0.349 nan 8.210 nan 0.000 0.424 130 W N 10.318 131.605 121.300 -0.022 0.000 2.318 130 W HA 0.512 5.171 4.660 -0.000 0.000 0.315 130 W C -2.694 173.752 176.519 -0.122 0.000 1.033 130 W CA -2.848 54.533 57.345 0.060 0.000 1.275 130 W CB 0.984 30.602 29.460 0.263 0.000 1.250 130 W HN 0.132 nan 8.180 nan 0.000 0.421 131 P HA 0.094 nan 4.420 nan 0.000 0.293 131 P C 0.188 177.119 177.300 -0.615 0.000 1.300 131 P CA -0.099 62.825 63.100 -0.292 0.000 0.792 131 P CB 1.922 33.624 31.700 0.003 0.000 0.925 132 M N 2.935 122.071 119.600 -0.774 0.000 2.276 132 M HA 0.015 4.495 4.480 -0.000 0.000 0.262 132 M C 0.427 176.488 176.300 -0.399 0.000 1.098 132 M CA 1.510 56.312 55.300 -0.830 0.000 1.167 132 M CB 0.253 32.312 32.600 -0.903 0.000 1.337 132 M HN 0.356 nan 8.290 nan 0.000 0.446 133 D N -1.203 119.019 120.400 -0.296 0.000 2.585 133 D HA 0.111 4.751 4.640 -0.000 0.000 0.254 133 D C -0.506 175.724 176.300 -0.117 0.000 1.067 133 D CA -0.451 53.447 54.000 -0.169 0.000 1.090 133 D CB 0.290 41.001 40.800 -0.148 0.000 1.408 133 D HN 0.195 nan 8.370 nan 0.000 0.554 134 E N -0.535 119.621 120.200 -0.073 0.000 2.495 134 E HA -0.090 4.260 4.350 -0.000 0.000 0.204 134 E C 0.193 176.766 176.600 -0.044 0.000 1.163 134 E CA 0.840 57.213 56.400 -0.045 0.000 0.922 134 E CB 0.079 29.761 29.700 -0.030 0.000 0.918 134 E HN 0.428 nan 8.360 nan 0.000 0.537 135 E N -1.182 118.979 120.200 -0.066 0.000 2.820 135 E HA 0.039 4.389 4.350 -0.000 0.000 0.210 135 E C 0.021 176.578 176.600 -0.072 0.000 1.005 135 E CA 0.073 56.440 56.400 -0.055 0.000 1.678 135 E CB 0.625 30.294 29.700 -0.051 0.000 2.013 135 E HN -0.027 nan 8.360 nan 0.000 1.011 136 T N 2.209 116.687 114.554 -0.125 0.000 2.899 136 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 136 T C -0.283 174.298 174.700 -0.199 0.000 1.033 136 T CA 0.086 62.089 62.100 -0.163 0.000 1.084 136 T CB 0.937 69.663 68.868 -0.236 0.000 0.979 136 T HN -0.067 nan 8.240 nan 0.000 0.532 137 K N 1.737 122.041 120.400 -0.161 0.000 2.501 137 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 137 K C -1.264 175.260 176.600 -0.126 0.000 0.934 137 K CA -0.750 55.427 56.287 -0.184 0.000 0.797 137 K CB 2.152 34.581 32.500 -0.119 0.000 1.270 137 K HN 0.364 nan 8.250 nan 0.000 0.431 138 L N 2.855 123.961 121.223 -0.196 0.000 2.346 138 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 138 L C -1.183 175.869 176.870 0.304 0.000 1.006 138 L CA -1.143 53.690 54.840 -0.012 0.000 0.817 138 L CB 0.910 42.616 42.059 -0.589 0.000 1.272 138 L HN 0.526 nan 8.230 nan 0.000 0.421 139 Y N 1.594 122.116 120.300 0.369 0.000 2.331 139 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 139 Y C -0.211 175.974 175.900 0.474 0.000 0.976 139 Y CA -0.872 57.474 58.100 0.411 0.000 1.137 139 Y CB 1.051 39.644 38.460 0.222 0.000 1.172 139 Y HN 0.252 nan 8.280 nan 0.000 0.478 140 F N 3.742 123.950 119.950 0.430 0.000 2.438 140 F HA 0.244 4.771 4.527 -0.000 0.000 0.360 140 F C 0.524 176.437 175.800 0.187 0.000 1.118 140 F CA -0.249 57.884 58.000 0.222 0.000 1.164 140 F CB 0.309 39.425 39.000 0.193 0.000 1.131 140 F HN 0.471 nan 8.300 nan 0.000 0.527 141 D N 1.515 122.072 120.400 0.262 0.000 2.525 141 D HA 0.492 5.131 4.640 -0.000 0.000 0.249 141 D C -0.626 175.772 176.300 0.163 0.000 1.072 141 D CA -0.371 53.751 54.000 0.203 0.000 1.067 141 D CB 2.328 43.215 40.800 0.146 0.000 1.282 141 D HN 0.187 nan 8.370 nan 0.000 0.587 142 V N -0.247 119.752 119.914 0.142 0.000 2.686 142 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 142 V C 0.780 176.950 176.094 0.127 0.000 1.057 142 V CA -0.702 61.678 62.300 0.134 0.000 1.012 142 V CB 0.865 32.757 31.823 0.115 0.000 1.006 142 V HN 0.687 nan 8.190 nan 0.000 0.477 143 N N -0.594 118.200 118.700 0.157 0.000 2.955 143 N HA -0.162 4.578 4.740 -0.000 0.000 0.230 143 N C 0.241 175.908 175.510 0.261 0.000 0.891 143 N CA 1.467 54.620 53.050 0.172 0.000 1.002 143 N CB -0.814 37.726 38.487 0.089 0.000 1.063 143 N HN 0.899 nan 8.380 nan 0.000 0.601 144 E N 1.699 122.015 120.200 0.193 0.000 2.349 144 E HA 0.234 4.584 4.350 -0.000 0.000 0.265 144 E C 0.461 177.109 176.600 0.079 0.000 1.064 144 E CA -0.099 56.377 56.400 0.126 0.000 0.886 144 E CB 0.777 30.487 29.700 0.016 0.000 1.036 144 E HN 0.174 nan 8.360 nan 0.000 0.413 145 K N 1.779 122.151 120.400 -0.046 0.000 2.339 145 K HA 0.388 4.707 4.320 -0.000 0.000 0.286 145 K C 0.127 176.549 176.600 -0.297 0.000 1.050 145 K CA -0.037 56.075 56.287 -0.292 0.000 0.956 145 K CB 0.737 33.100 32.500 -0.227 0.000 0.990 145 K HN 0.403 nan 8.250 nan 0.000 0.475 146 I N 1.758 122.151 120.570 -0.296 0.000 2.647 146 I HA 0.329 4.499 4.170 -0.000 0.000 0.295 146 I C -1.196 174.834 176.117 -0.145 0.000 1.078 146 I CA -1.102 60.081 61.300 -0.196 0.000 1.048 146 I CB 1.788 39.748 38.000 -0.067 0.000 1.239 146 I HN 0.572 nan 8.210 nan 0.000 0.421 147 R N 6.935 127.365 120.500 -0.116 0.000 2.360 147 R HA 0.526 4.866 4.340 -0.000 0.000 0.318 147 R C -1.607 174.642 176.300 -0.085 0.000 0.950 147 R CA -0.471 55.517 56.100 -0.187 0.000 0.837 147 R CB 1.071 31.265 30.300 -0.176 0.000 1.165 147 R HN 0.557 nan 8.270 nan 0.000 0.458 148 F N 0.735 120.600 119.950 -0.140 0.000 2.618 148 F HA 0.616 5.143 4.527 -0.000 0.000 0.332 148 F C -0.830 174.877 175.800 -0.155 0.000 1.061 148 F CA -1.462 56.448 58.000 -0.149 0.000 0.974 148 F CB 0.971 39.879 39.000 -0.153 0.000 1.310 148 F HN 0.261 nan 8.300 nan 0.000 0.491 149 R N 2.329 122.899 120.500 0.117 0.000 2.343 149 R HA 0.451 4.791 4.340 -0.000 0.000 0.320 149 R C -1.051 175.312 176.300 0.104 0.000 0.956 149 R CA -0.781 55.314 56.100 -0.009 0.000 0.836 149 R CB 0.866 31.122 30.300 -0.072 0.000 1.151 149 R HN 0.722 nan 8.270 nan 0.000 0.450 150 I N 4.936 125.526 120.570 0.035 0.000 2.664 150 I HA -0.072 4.097 4.170 -0.000 0.000 0.284 150 I C 1.053 177.143 176.117 -0.046 0.000 1.154 150 I CA 0.777 62.092 61.300 0.024 0.000 1.402 150 I CB 0.667 38.599 38.000 -0.114 0.000 1.395 150 I HN 0.791 nan 8.210 nan 0.000 0.545 151 E N 6.216 126.398 120.200 -0.030 0.000 2.290 151 E HA 0.199 4.549 4.350 -0.000 0.000 0.199 151 E C 0.325 176.913 176.600 -0.021 0.000 0.912 151 E CA 0.460 56.837 56.400 -0.037 0.000 0.924 151 E CB 0.758 30.428 29.700 -0.049 0.000 0.901 151 E HN 0.560 nan 8.360 nan 0.000 0.487 152 R N 0.237 120.728 120.500 -0.015 0.000 2.680 152 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 152 R C -0.847 175.469 176.300 0.027 0.000 1.026 152 R CA -0.455 55.655 56.100 0.015 0.000 0.889 152 R CB 2.014 32.324 30.300 0.017 0.000 1.241 152 R HN -0.111 nan 8.270 nan 0.000 0.463 153 E N 1.512 121.775 120.200 0.105 0.000 2.134 153 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 153 E C -0.959 175.781 176.600 0.234 0.000 0.959 153 E CA -0.589 55.925 56.400 0.190 0.000 0.783 153 E CB 2.352 32.342 29.700 0.483 0.000 1.095 153 E HN 0.079 nan 8.360 nan 0.000 0.399 154 V N 5.251 125.177 119.914 0.020 0.000 2.347 154 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 154 V C -0.855 175.203 176.094 -0.060 0.000 1.021 154 V CA -0.437 61.889 62.300 0.043 0.000 0.847 154 V CB 0.147 31.941 31.823 -0.048 0.000 0.990 154 V HN 0.508 nan 8.190 nan 0.000 0.444 155 F N 4.035 124.045 119.950 0.099 0.000 2.508 155 F HA 0.807 5.334 4.527 0.000 0.000 0.325 155 F C 0.011 175.857 175.800 0.077 0.000 1.090 155 F CA -0.773 57.302 58.000 0.125 0.000 0.945 155 F CB 2.181 41.256 39.000 0.125 0.000 1.156 155 F HN 0.162 nan 8.300 nan 0.000 0.463 156 V N 1.339 121.379 119.914 0.210 0.000 3.012 156 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 156 V C -0.947 175.219 176.094 0.120 0.000 1.166 156 V CA -1.175 61.203 62.300 0.129 0.000 0.974 156 V CB 2.374 34.235 31.823 0.063 0.000 1.040 156 V HN 0.566 nan 8.190 nan 0.000 0.428 157 D N 2.764 123.218 120.400 0.090 0.000 2.608 157 D HA 0.244 4.884 4.640 -0.000 0.000 0.224 157 D C 0.100 176.431 176.300 0.051 0.000 1.123 157 D CA 0.403 54.447 54.000 0.073 0.000 1.030 157 D CB 1.017 41.851 40.800 0.057 0.000 1.093 157 D HN 0.223 nan 8.370 nan 0.000 0.497 192 P HA 0.252 nan 4.420 nan 0.000 0.271 192 P C 0.730 178.022 177.300 -0.014 0.000 1.216 192 P CA -0.250 62.821 63.100 -0.049 0.000 0.771 192 P CB 1.214 32.851 31.700 -0.104 0.000 0.864 193 A N 2.787 125.626 122.820 0.033 0.000 2.239 193 A HA -0.049 4.271 4.320 -0.000 0.000 0.209 193 A C 0.299 177.915 177.584 0.054 0.000 1.171 193 A CA 0.792 52.866 52.037 0.061 0.000 0.768 193 A CB -0.805 18.246 19.000 0.085 0.000 0.790 193 A HN 0.639 nan 8.150 nan 0.000 0.478 194 Y N -1.649 118.574 120.300 -0.128 0.000 2.348 194 Y HA 0.512 5.062 4.550 -0.000 0.000 0.321 194 Y C -0.676 175.232 175.900 0.013 0.000 1.163 194 Y CA -0.810 57.147 58.100 -0.238 0.000 1.070 194 Y CB 0.688 39.066 38.460 -0.137 0.000 1.250 194 Y HN 0.271 nan 8.280 nan 0.000 0.425 195 A N 5.733 128.237 122.820 -0.527 0.000 2.587 195 A HA 0.877 5.197 4.320 -0.000 0.000 0.293 195 A C -2.313 175.051 177.584 -0.366 0.000 1.087 195 A CA -0.809 51.019 52.037 -0.348 0.000 0.692 195 A CB 1.618 20.485 19.000 -0.222 0.000 1.291 195 A HN 0.676 nan 8.150 nan 0.000 0.407 196 L N 0.730 121.856 121.223 -0.161 0.000 2.381 196 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 196 L C -1.055 175.763 176.870 -0.087 0.000 0.997 196 L CA -0.566 54.204 54.840 -0.116 0.000 0.818 196 L CB 1.974 44.011 42.059 -0.036 0.000 1.310 196 L HN 0.608 nan 8.230 nan 0.000 0.416 197 L N 1.815 122.992 121.223 -0.077 0.000 2.296 197 L HA 0.693 5.032 4.340 -0.000 0.000 0.286 197 L C 0.349 177.142 176.870 -0.128 0.000 1.023 197 L CA -0.320 54.468 54.840 -0.086 0.000 0.812 197 L CB 1.668 43.700 42.059 -0.044 0.000 1.223 197 L HN 0.688 nan 8.230 nan 0.000 0.421 198 G N 1.207 109.864 108.800 -0.239 0.000 2.568 198 G HA2 0.742 4.702 3.960 -0.000 0.000 0.313 198 G HA3 0.742 4.702 3.960 -0.000 0.000 0.313 198 G C -0.920 173.858 174.900 -0.203 0.000 1.227 198 G CA -0.354 44.621 45.100 -0.209 0.000 0.979 198 G HN 0.578 nan 8.290 nan 0.000 0.486 199 S N -2.486 113.153 115.700 -0.103 0.000 2.661 199 S HA 0.623 5.093 4.470 -0.000 0.000 0.285 199 S C -0.984 173.514 174.600 -0.170 0.000 1.138 199 S CA -0.799 57.293 58.200 -0.181 0.000 0.855 199 S CB 1.845 64.947 63.200 -0.164 0.000 1.136 199 S HN 0.903 nan 8.310 nan 0.000 0.484 200 C N 1.250 120.348 119.300 -0.338 0.000 3.482 200 C HA 0.481 4.941 4.460 -0.000 0.000 0.208 200 C C 0.611 174.972 174.990 -1.049 0.000 1.306 200 C CA -0.518 58.222 59.018 -0.463 0.000 1.254 200 C CB -0.939 26.599 27.740 -0.336 0.000 1.832 200 C HN 0.960 nan 8.230 nan 0.000 0.554 201 Q N 0.148 119.591 119.800 -0.594 0.000 2.194 201 Q HA 0.159 4.499 4.340 -0.000 0.000 0.214 201 Q C 0.431 176.475 176.000 0.074 0.000 0.838 201 Q CA 0.390 55.917 55.803 -0.459 0.000 0.972 201 Q CB 1.112 29.727 28.738 -0.206 0.000 1.131 201 Q HN 0.712 nan 8.270 nan 0.000 0.498 202 T N 0.051 114.702 114.554 0.161 0.000 2.858 202 T HA 0.179 4.529 4.350 -0.000 0.000 0.285 202 T C -0.585 174.257 174.700 0.238 0.000 1.052 202 T CA -1.060 61.171 62.100 0.218 0.000 1.009 202 T CB 1.373 70.258 68.868 0.028 0.000 1.241 202 T HN 0.110 nan 8.240 nan 0.000 0.542 203 D N -0.504 119.890 120.400 -0.011 0.000 2.400 203 D HA 0.309 4.949 4.640 -0.000 0.000 0.238 203 D C 1.305 177.034 176.300 -0.953 0.000 1.157 203 D CA 0.533 54.255 54.000 -0.463 0.000 0.889 203 D CB 0.316 40.901 40.800 -0.359 0.000 1.199 203 D HN 1.000 nan 8.370 nan 0.000 0.436 204 G N 0.785 108.093 108.800 -2.486 0.000 2.212 204 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.266 204 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.266 204 G C 0.407 174.923 174.900 -0.640 0.000 0.978 204 G CA 0.716 44.678 45.100 -1.898 0.000 0.632 204 G HN 0.496 nan 8.290 nan 0.000 0.537 205 M N 0.255 119.797 119.600 -0.096 0.000 2.371 205 M HA 0.647 5.127 4.480 -0.000 0.000 0.301 205 M C 1.275 177.879 176.300 0.507 0.000 1.173 205 M CA 0.544 55.939 55.300 0.158 0.000 1.020 205 M CB 0.284 32.925 32.600 0.068 0.000 1.490 205 M HN 1.604 nan 8.290 nan 0.000 0.485 206 G N 0.608 109.541 108.800 0.222 0.000 2.481 206 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.230 206 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.230 206 G C -0.787 173.884 174.900 -0.382 0.000 1.210 206 G CA -0.877 44.240 45.100 0.028 0.000 0.936 206 G HN 0.660 nan 8.290 nan 0.000 0.583 207 L N 1.122 121.540 121.223 -1.343 0.000 2.416 207 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 207 L C 2.132 178.677 176.870 -0.542 0.000 1.161 207 L CA -0.359 53.716 54.840 -1.274 0.000 0.845 207 L CB 1.195 41.810 42.059 -2.407 0.000 1.119 207 L HN 0.459 nan 8.230 nan 0.000 0.464 208 V N 1.544 121.289 119.914 -0.280 0.000 2.379 208 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 208 V C 2.162 178.250 176.094 -0.010 0.000 1.044 208 V CA 1.878 64.162 62.300 -0.027 0.000 1.036 208 V CB -0.302 31.482 31.823 -0.066 0.000 0.664 208 V HN 1.026 nan 8.190 nan 0.000 0.453 209 S N -1.239 114.391 115.700 -0.116 0.000 2.626 209 S HA -0.193 4.277 4.470 -0.000 0.000 0.245 209 S C 1.317 175.963 174.600 0.077 0.000 0.973 209 S CA 0.835 59.025 58.200 -0.017 0.000 0.959 209 S CB -0.589 62.594 63.200 -0.029 0.000 0.762 209 S HN 0.691 nan 8.310 nan 0.000 0.539 210 W N 0.388 121.563 121.300 -0.208 0.000 2.588 210 W HA 0.383 5.043 4.660 -0.000 0.000 0.277 210 W C 0.810 176.987 176.519 -0.569 0.000 1.221 210 W CA -0.968 56.085 57.345 -0.485 0.000 1.355 210 W CB -0.965 28.010 29.460 -0.808 0.000 1.083 210 W HN 0.484 nan 8.180 nan 0.000 0.581 211 W N 0.460 121.816 121.300 0.092 0.000 3.132 211 W HA 0.244 4.904 4.660 0.000 0.000 0.364 211 W C 1.474 177.772 176.519 -0.369 0.000 1.129 211 W CA -0.428 56.837 57.345 -0.134 0.000 1.815 211 W CB -0.936 28.440 29.460 -0.140 0.000 1.099 211 W HN -0.135 nan 8.180 nan 0.000 0.605 212 E N 0.579 120.757 120.200 -0.036 0.000 2.245 212 E HA -0.320 4.030 4.350 -0.000 0.000 0.217 212 E C 0.082 176.553 176.600 -0.215 0.000 1.069 212 E CA 2.015 58.350 56.400 -0.109 0.000 0.877 212 E CB -0.353 29.344 29.700 -0.006 0.000 0.757 212 E HN 0.295 nan 8.360 nan 0.000 0.464 213 H N -1.503 117.486 119.070 -0.135 0.000 3.213 213 H HA -0.086 4.470 4.556 -0.000 0.000 0.288 213 H C -0.987 174.098 175.328 -0.405 0.000 1.327 213 H CA 0.306 56.231 56.048 -0.206 0.000 1.238 213 H CB -1.993 27.659 29.762 -0.183 0.000 1.296 213 H HN 0.238 nan 8.280 nan 0.000 0.415 214 H N 1.055 120.097 119.070 -0.047 0.000 2.459 214 H HA 0.278 4.834 4.556 0.000 0.000 0.332 214 H C 0.981 176.256 175.328 -0.090 0.000 1.094 214 H CA -0.367 55.617 56.048 -0.106 0.000 1.224 214 H CB 0.907 30.656 29.762 -0.023 0.000 1.449 214 H HN 0.294 nan 8.280 nan 0.000 0.484 215 H N 1.361 120.566 119.070 0.226 0.000 2.660 215 H HA 0.057 4.613 4.556 -0.000 0.000 0.374 215 H C 0.414 175.855 175.328 0.189 0.000 1.291 215 H CA 0.244 56.394 56.048 0.170 0.000 1.437 215 H CB 1.168 31.009 29.762 0.133 0.000 1.509 215 H HN 0.680 nan 8.280 nan 0.000 0.614 216 H N -1.360 117.828 119.070 0.198 0.000 2.630 216 H HA 0.557 5.113 4.556 -0.000 0.000 0.343 216 H C -0.300 175.073 175.328 0.075 0.000 1.232 216 H CA 0.087 56.196 56.048 0.101 0.000 1.294 216 H CB 1.144 30.946 29.762 0.067 0.000 1.746 216 H HN 0.871 nan 8.280 nan 0.000 0.593 217 H N 0.000 119.109 119.070 0.064 0.000 2.539 217 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 217 H CA 0.000 nan 56.048 nan 0.000 1.023 217 H CB 0.000 nan 29.762 nan 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496