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 2x53_1_X DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.835 174.900 -0.109 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 V N 2.862 122.719 119.914 -0.095 0.000 3.133 2 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 2 V C 0.906 176.915 176.094 -0.142 0.000 1.084 2 V CA -0.775 61.468 62.300 -0.095 0.000 1.089 2 V CB 1.364 33.153 31.823 -0.057 0.000 1.073 2 V HN 0.582 nan 8.190 nan 0.000 0.477 3 R N 2.445 122.852 120.500 -0.154 0.000 2.491 3 R HA 0.180 4.520 4.340 -0.000 0.000 0.283 3 R C -0.899 175.269 176.300 -0.219 0.000 1.072 3 R CA -0.053 55.915 56.100 -0.221 0.000 1.048 3 R CB 0.650 30.834 30.300 -0.192 0.000 0.983 3 R HN 0.756 nan 8.270 nan 0.000 0.450 4 Q N 3.951 123.617 119.800 -0.224 0.000 2.330 4 Q HA 0.274 4.614 4.340 -0.000 0.000 0.269 4 Q C -1.295 174.659 176.000 -0.077 0.000 1.022 4 Q CA -0.652 55.065 55.803 -0.143 0.000 0.796 4 Q CB 1.883 30.562 28.738 -0.098 0.000 1.271 4 Q HN 0.461 nan 8.270 nan 0.000 0.450 5 Y N 1.201 121.506 120.300 0.009 0.000 2.328 5 Y HA 0.409 4.959 4.550 -0.000 0.000 0.337 5 Y C 0.037 175.885 175.900 -0.086 0.000 0.966 5 Y CA -0.597 57.501 58.100 -0.004 0.000 1.136 5 Y CB 1.481 39.919 38.460 -0.037 0.000 1.170 5 Y HN 0.269 nan 8.280 nan 0.000 0.470 6 K N 3.823 124.299 120.400 0.127 0.000 2.371 6 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 6 K C -1.368 175.204 176.600 -0.047 0.000 0.934 6 K CA -0.765 55.507 56.287 -0.025 0.000 0.798 6 K CB 2.220 34.691 32.500 -0.047 0.000 1.204 6 K HN 0.408 nan 8.250 nan 0.000 0.427 7 I N 3.750 124.243 120.570 -0.129 0.000 2.355 7 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 7 I C -0.336 175.746 176.117 -0.059 0.000 0.999 7 I CA -0.454 60.824 61.300 -0.038 0.000 1.163 7 I CB 0.948 38.939 38.000 -0.014 0.000 1.316 7 I HN 0.553 nan 8.210 nan 0.000 0.454 8 H N 4.670 123.798 119.070 0.097 0.000 2.457 8 H HA 0.253 4.809 4.556 -0.000 0.000 0.335 8 H C 0.961 176.304 175.328 0.024 0.000 1.115 8 H CA -0.228 55.866 56.048 0.075 0.000 1.219 8 H CB 1.918 31.704 29.762 0.041 0.000 1.471 8 H HN 0.594 nan 8.280 nan 0.000 0.491 9 T N 0.665 115.297 114.554 0.130 0.000 2.643 9 T HA -0.163 4.187 4.350 -0.000 0.000 0.256 9 T C 0.802 175.456 174.700 -0.078 0.000 1.061 9 T CA 0.664 62.782 62.100 0.029 0.000 1.163 9 T CB -0.077 68.827 68.868 0.060 0.000 0.865 9 T HN 0.473 nan 8.240 nan 0.000 0.407 10 N N 0.283 118.947 118.700 -0.061 0.000 2.531 10 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 10 N C -1.132 174.322 175.510 -0.092 0.000 1.023 10 N CA -0.528 52.439 53.050 -0.140 0.000 0.896 10 N CB 1.000 39.418 38.487 -0.115 0.000 1.233 10 N HN 0.401 nan 8.380 nan 0.000 0.512 11 L N 2.317 123.455 121.223 -0.142 0.000 2.468 11 L HA 0.277 4.617 4.340 -0.000 0.000 0.254 11 L C 0.093 176.839 176.870 -0.207 0.000 1.171 11 L CA 0.217 54.916 54.840 -0.235 0.000 0.809 11 L CB 0.456 42.267 42.059 -0.414 0.000 1.155 11 L HN 0.952 nan 8.230 nan 0.000 0.473 12 D N -0.788 119.453 120.400 -0.264 0.000 2.837 12 D HA -0.120 4.520 4.640 -0.000 0.000 0.230 12 D C -0.414 175.862 176.300 -0.040 0.000 1.152 12 D CA 0.923 54.864 54.000 -0.100 0.000 0.736 12 D CB -1.882 38.919 40.800 0.001 0.000 1.084 12 D HN 0.807 nan 8.370 nan 0.000 0.429 13 G N -2.279 106.488 108.800 -0.055 0.000 2.719 13 G HA2 0.517 4.476 3.960 -0.000 0.000 0.298 13 G HA3 0.517 4.476 3.960 -0.000 0.000 0.298 13 G C 0.886 175.772 174.900 -0.023 0.000 1.411 13 G CA -0.113 44.969 45.100 -0.030 0.000 0.991 13 G HN 0.409 nan 8.290 nan 0.000 0.509 14 T N -1.479 113.064 114.554 -0.019 0.000 2.833 14 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 14 T C 1.257 175.956 174.700 -0.003 0.000 1.054 14 T CA 1.893 63.983 62.100 -0.017 0.000 1.135 14 T CB -0.277 68.576 68.868 -0.024 0.000 0.869 14 T HN 0.546 nan 8.240 nan 0.000 0.466 15 D N 0.769 121.172 120.400 0.005 0.000 2.538 15 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 15 D C -0.158 176.149 176.300 0.012 0.000 1.191 15 D CA -0.581 53.426 54.000 0.011 0.000 0.828 15 D CB -0.416 40.394 40.800 0.018 0.000 0.981 15 D HN 0.288 nan 8.370 nan 0.000 0.490 16 D N 1.084 121.492 120.400 0.013 0.000 2.382 16 D HA 0.190 4.830 4.640 -0.000 0.000 0.245 16 D C -0.567 175.756 176.300 0.038 0.000 1.120 16 D CA -0.134 53.887 54.000 0.036 0.000 0.890 16 D CB 0.810 41.643 40.800 0.055 0.000 1.201 16 D HN 0.087 nan 8.370 nan 0.000 0.433 17 K N 2.647 123.082 120.400 0.058 0.000 2.471 17 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 17 K C -1.681 174.940 176.600 0.035 0.000 0.938 17 K CA -0.858 55.444 56.287 0.026 0.000 0.796 17 K CB 1.346 33.884 32.500 0.063 0.000 1.161 17 K HN 0.229 nan 8.250 nan 0.000 0.425 18 V N 3.843 123.703 119.914 -0.090 0.000 2.435 18 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 18 V C -1.060 174.909 176.094 -0.207 0.000 1.030 18 V CA -0.780 61.422 62.300 -0.164 0.000 0.881 18 V CB 0.985 32.677 31.823 -0.218 0.000 0.983 18 V HN 0.707 nan 8.190 nan 0.000 0.445 19 W N 1.970 123.160 121.300 -0.182 0.000 2.417 19 W HA 0.446 5.106 4.660 -0.000 0.000 0.315 19 W C -0.025 176.350 176.519 -0.240 0.000 1.045 19 W CA -0.482 56.769 57.345 -0.158 0.000 1.221 19 W CB 1.239 30.675 29.460 -0.040 0.000 1.309 19 W HN 0.458 nan 8.180 nan 0.000 0.453 20 D N 2.947 123.318 120.400 -0.049 0.000 2.393 20 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 20 D C 1.068 177.277 176.300 -0.152 0.000 1.192 20 D CA 0.073 54.011 54.000 -0.104 0.000 0.882 20 D CB 1.302 42.037 40.800 -0.108 0.000 1.038 20 D HN 0.316 nan 8.370 nan 0.000 0.499 21 V N 1.550 121.324 119.914 -0.233 0.000 3.306 21 V HA -0.023 4.097 4.120 -0.000 0.000 0.264 21 V C 1.693 177.660 176.094 -0.211 0.000 1.149 21 V CA 0.806 62.880 62.300 -0.377 0.000 1.143 21 V CB -0.408 30.870 31.823 -0.909 0.000 0.767 21 V HN 0.335 nan 8.190 nan 0.000 0.476 22 T N 0.975 115.458 114.554 -0.118 0.000 2.901 22 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 22 T C 1.712 176.333 174.700 -0.132 0.000 1.035 22 T CA 1.487 63.523 62.100 -0.107 0.000 1.142 22 T CB -0.195 68.635 68.868 -0.064 0.000 0.869 22 T HN 0.515 nan 8.240 nan 0.000 0.442 23 N N 0.462 119.086 118.700 -0.126 0.000 2.463 23 N HA 0.176 4.916 4.740 -0.000 0.000 0.183 23 N C 1.283 176.703 175.510 -0.150 0.000 1.064 23 N CA 0.190 53.160 53.050 -0.133 0.000 0.879 23 N CB -0.026 38.398 38.487 -0.105 0.000 1.148 23 N HN 0.345 nan 8.380 nan 0.000 0.451 24 G N 1.428 110.153 108.800 -0.125 0.000 2.583 24 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.275 24 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.275 24 G C 1.025 175.895 174.900 -0.049 0.000 1.342 24 G CA -0.171 44.872 45.100 -0.095 0.000 1.030 24 G HN -0.039 nan 8.290 nan 0.000 0.520 25 K N -1.362 119.053 120.400 0.026 0.000 2.097 25 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 25 K C 0.882 177.625 176.600 0.238 0.000 1.050 25 K CA 0.441 56.818 56.287 0.151 0.000 0.938 25 K CB -0.302 32.273 32.500 0.124 0.000 0.718 25 K HN 0.120 nan 8.250 nan 0.000 0.442 26 V N 2.949 122.917 119.914 0.089 0.000 2.348 26 V HA 0.147 4.267 4.120 -0.000 0.000 0.270 26 V C -0.198 175.788 176.094 -0.180 0.000 1.037 26 V CA -0.400 61.839 62.300 -0.102 0.000 0.872 26 V CB 0.816 32.374 31.823 -0.442 0.000 1.002 26 V HN 0.156 nan 8.190 nan 0.000 0.464 27 R N 4.725 125.229 120.500 0.008 0.000 2.637 27 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 27 R C -1.342 174.964 176.300 0.009 0.000 0.963 27 R CA -0.698 55.354 56.100 -0.079 0.000 0.901 27 R CB 2.038 32.329 30.300 -0.015 0.000 1.160 27 R HN 0.427 nan 8.270 nan 0.000 0.457 28 F N 2.438 122.193 119.950 -0.324 0.000 2.408 28 F HA 0.417 4.944 4.527 -0.000 0.000 0.344 28 F C -0.208 175.495 175.800 -0.162 0.000 1.112 28 F CA -0.950 56.921 58.000 -0.215 0.000 1.096 28 F CB 0.698 39.365 39.000 -0.555 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.360 120.216 120.300 0.460 0.000 2.581 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.220 175.883 175.900 0.338 0.000 1.036 29 Y CA -1.519 56.811 58.100 0.382 0.000 1.042 29 Y CB 1.348 39.970 38.460 0.269 0.000 1.289 29 Y HN 0.509 nan 8.280 nan 0.000 0.471 30 Q N 1.440 121.508 119.800 0.446 0.000 2.434 30 Q HA -0.176 4.164 4.340 -0.000 0.000 0.366 30 Q C -2.542 173.506 176.000 0.081 0.000 1.398 30 Q CA -0.242 55.703 55.803 0.236 0.000 1.074 30 Q CB -0.961 27.872 28.738 0.159 0.000 1.236 30 Q HN 0.218 nan 8.270 nan 0.000 0.329 31 P HA -0.079 nan 4.420 nan 0.000 0.268 31 P C 0.728 177.885 177.300 -0.239 0.000 1.204 31 P CA 0.529 63.367 63.100 -0.438 0.000 0.768 31 P CB 1.351 32.855 31.700 -0.328 0.000 0.842 32 S N 2.853 118.373 115.700 -0.299 0.000 2.354 32 S HA -0.152 4.318 4.470 -0.000 0.000 0.219 32 S C 0.790 175.341 174.600 -0.082 0.000 1.035 32 S CA 1.038 59.150 58.200 -0.148 0.000 1.037 32 S CB -0.615 62.496 63.200 -0.148 0.000 0.956 32 S HN 0.593 nan 8.310 nan 0.000 0.428 33 N N -0.565 118.080 118.700 -0.092 0.000 2.369 33 N HA 0.463 5.203 4.740 -0.000 0.000 0.287 33 N C -0.628 174.888 175.510 0.011 0.000 1.067 33 N CA -0.450 52.596 53.050 -0.007 0.000 0.888 33 N CB 1.679 40.172 38.487 0.011 0.000 1.616 33 N HN 0.245 nan 8.380 nan 0.000 0.482 34 L N 1.077 122.367 121.223 0.112 0.000 2.766 34 L HA 0.469 4.809 4.340 -0.000 0.000 0.242 34 L C 1.544 178.588 176.870 0.290 0.000 1.136 34 L CA -0.154 54.812 54.840 0.209 0.000 0.933 34 L CB 0.259 42.486 42.059 0.279 0.000 1.241 34 L HN 0.559 nan 8.230 nan 0.000 0.522 35 G N 0.849 109.833 108.800 0.307 0.000 2.580 35 G HA2 0.480 4.440 3.960 -0.000 0.000 0.225 35 G HA3 0.480 4.440 3.960 -0.000 0.000 0.225 35 G C -0.566 174.525 174.900 0.319 0.000 1.521 35 G CA -0.063 45.324 45.100 0.479 0.000 1.068 35 G HN 0.031 nan 8.290 nan 0.000 0.564 36 L N -3.761 117.606 121.223 0.240 0.000 2.540 36 L HA 0.668 5.007 4.340 -0.000 0.000 0.256 36 L C -1.011 175.901 176.870 0.070 0.000 1.001 36 L CA -1.094 53.826 54.840 0.133 0.000 0.843 36 L CB 1.697 43.850 42.059 0.157 0.000 1.436 36 L HN 0.479 nan 8.230 nan 0.000 0.410 37 Q N 0.195 120.019 119.800 0.039 0.000 2.342 37 Q HA 0.831 5.171 4.340 -0.000 0.000 0.267 37 Q C -0.950 175.059 176.000 0.016 0.000 1.038 37 Q CA -0.708 55.108 55.803 0.021 0.000 0.832 37 Q CB 2.336 31.082 28.738 0.013 0.000 1.323 37 Q HN 0.728 nan 8.270 nan 0.000 0.448 38 S N 0.795 116.501 115.700 0.011 0.000 2.571 38 S HA 0.482 4.952 4.470 -0.000 0.000 0.284 38 S C -1.278 173.327 174.600 0.008 0.000 1.128 38 S CA -0.537 57.668 58.200 0.009 0.000 0.970 38 S CB 1.644 64.850 63.200 0.009 0.000 1.039 38 S HN 0.533 nan 8.310 nan 0.000 0.485 39 T N 3.878 118.438 114.554 0.009 0.000 2.947 39 T HA 0.360 4.710 4.350 -0.000 0.000 0.337 39 T C 0.628 175.338 174.700 0.015 0.000 1.139 39 T CA -0.668 61.439 62.100 0.012 0.000 0.992 39 T CB -0.332 68.542 68.868 0.010 0.000 1.043 39 T HN 0.692 nan 8.240 nan 0.000 0.498 40 N N 4.209 122.921 118.700 0.019 0.000 2.467 40 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 40 N C -0.012 175.521 175.510 0.037 0.000 1.106 40 N CA -0.020 53.044 53.050 0.023 0.000 0.892 40 N CB -0.010 38.488 38.487 0.019 0.000 0.969 40 N HN 0.677 nan 8.380 nan 0.000 0.454 41 N N 0.796 119.522 118.700 0.045 0.000 2.738 41 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 41 N C -0.776 174.800 175.510 0.110 0.000 1.047 41 N CA 0.519 53.610 53.050 0.067 0.000 0.707 41 N CB -1.826 36.694 38.487 0.054 0.000 0.937 41 N HN 0.404 nan 8.380 nan 0.000 0.545 42 I N 1.078 121.705 120.570 0.095 0.000 2.322 42 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 42 I C 0.858 177.066 176.117 0.152 0.000 1.060 42 I CA -0.422 60.935 61.300 0.095 0.000 1.309 42 I CB 0.285 38.304 38.000 0.033 0.000 1.415 42 I HN 0.166 nan 8.210 nan 0.000 0.492 43 W N 7.757 129.055 121.300 -0.004 0.000 2.573 43 W HA 0.553 5.213 4.660 -0.000 0.000 0.326 43 W C -1.640 174.877 176.519 -0.003 0.000 1.049 43 W CA -0.884 56.459 57.345 -0.004 0.000 1.220 43 W CB 1.022 30.480 29.460 -0.004 0.000 1.373 43 W HN 0.480 nan 8.180 nan 0.000 0.507 44 Q N 3.173 122.664 119.800 -0.515 0.000 2.331 44 Q HA 0.318 4.658 4.340 -0.000 0.000 0.267 44 Q C -0.794 174.657 176.000 -0.915 0.000 1.006 44 Q CA -0.559 54.829 55.803 -0.691 0.000 0.818 44 Q CB 2.510 31.070 28.738 -0.296 0.000 1.276 44 Q HN 0.423 nan 8.270 nan 0.000 0.450 45 S N 2.423 117.557 115.700 -0.944 0.000 2.456 45 S HA 0.228 4.698 4.470 -0.000 0.000 0.316 45 S C -0.038 174.397 174.600 -0.275 0.000 1.089 45 S CA -0.359 57.482 58.200 -0.598 0.000 1.101 45 S CB 0.222 63.114 63.200 -0.514 0.000 0.995 45 S HN 0.830 nan 8.310 nan 0.000 0.468 46 N N 3.513 122.122 118.700 -0.151 0.000 2.714 46 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 46 N C 0.892 176.345 175.510 -0.096 0.000 1.014 46 N CA 1.722 54.719 53.050 -0.088 0.000 0.735 46 N CB -1.162 37.293 38.487 -0.053 0.000 0.924 46 N HN 1.303 nan 8.380 nan 0.000 0.540 47 G N -1.650 107.082 108.800 -0.115 0.000 2.304 47 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 47 G C 0.288 175.116 174.900 -0.120 0.000 1.014 47 G CA 0.411 45.451 45.100 -0.100 0.000 0.619 47 G HN 0.543 nan 8.290 nan 0.000 0.525 48 I N 2.044 122.525 120.570 -0.148 0.000 2.474 48 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 48 I C 1.108 177.091 176.117 -0.224 0.000 1.048 48 I CA 0.223 61.431 61.300 -0.152 0.000 1.383 48 I CB 1.406 39.328 38.000 -0.130 0.000 1.412 48 I HN 0.194 nan 8.210 nan 0.000 0.531 49 G N 5.415 114.109 108.800 -0.177 0.000 2.335 49 G HA2 0.582 4.542 3.960 -0.000 0.000 0.316 49 G HA3 0.582 4.542 3.960 -0.000 0.000 0.316 49 G C -0.843 173.957 174.900 -0.166 0.000 1.129 49 G CA -0.376 44.608 45.100 -0.194 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.122 123.907 119.914 -0.216 0.000 2.417 50 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 50 V C 0.151 176.251 176.094 0.010 0.000 1.024 50 V CA -0.682 61.566 62.300 -0.087 0.000 0.861 50 V CB 1.602 33.391 31.823 -0.057 0.000 0.985 50 V HN 0.822 nan 8.190 nan 0.000 0.436 51 M N 3.992 123.613 119.600 0.034 0.000 2.205 51 M HA 0.606 5.086 4.480 -0.000 0.000 0.344 51 M C 0.742 177.083 176.300 0.068 0.000 1.085 51 M CA -0.221 55.108 55.300 0.050 0.000 1.001 51 M CB 1.516 34.129 32.600 0.022 0.000 1.626 51 M HN 0.789 nan 8.290 nan 0.000 0.442 52 G N 2.259 111.106 108.800 0.079 0.000 3.152 52 G HA2 0.319 4.279 3.960 -0.000 0.000 0.157 52 G HA3 0.319 4.279 3.960 -0.000 0.000 0.157 52 G C -0.500 174.424 174.900 0.039 0.000 1.786 52 G CA 0.100 45.239 45.100 0.065 0.000 1.055 52 G HN 0.694 nan 8.290 nan 0.000 0.528 53 T N -1.172 113.400 114.554 0.030 0.000 2.807 53 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 53 T C -0.144 174.566 174.700 0.017 0.000 0.993 53 T CA -0.824 61.288 62.100 0.019 0.000 0.970 53 T CB 1.761 70.636 68.868 0.013 0.000 0.950 53 T HN 0.677 nan 8.240 nan 0.000 0.441 54 R N 1.770 122.279 120.500 0.014 0.000 2.242 54 R HA 0.396 4.736 4.340 -0.000 0.000 0.334 54 R C -0.568 175.737 176.300 0.008 0.000 1.071 54 R CA -0.529 55.579 56.100 0.012 0.000 0.922 54 R CB 0.109 30.416 30.300 0.013 0.000 1.023 54 R HN 0.697 nan 8.270 nan 0.000 0.458 55 S N 4.230 119.933 115.700 0.006 0.000 2.543 55 S HA 0.264 4.734 4.470 -0.000 0.000 0.299 55 S C 0.189 174.789 174.600 0.000 0.000 1.125 55 S CA -0.951 57.249 58.200 -0.000 0.000 1.098 55 S CB 0.083 63.280 63.200 -0.004 0.000 1.063 55 S HN 0.550 nan 8.310 nan 0.000 0.493 56 I N 3.741 124.312 120.570 0.002 0.000 2.671 56 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 56 I C 0.684 176.799 176.117 -0.003 0.000 1.148 56 I CA 0.794 62.098 61.300 0.007 0.000 1.386 56 I CB -0.171 37.840 38.000 0.019 0.000 1.406 56 I HN 0.523 nan 8.210 nan 0.000 0.540 57 T N 6.430 120.983 114.554 -0.002 0.000 2.795 57 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 57 T C -0.093 174.599 174.700 -0.013 0.000 0.980 57 T CA -0.804 61.289 62.100 -0.011 0.000 1.012 57 T CB 0.976 69.839 68.868 -0.008 0.000 0.936 57 T HN 0.343 nan 8.240 nan 0.000 0.457 58 Q N 3.454 123.235 119.800 -0.031 0.000 2.271 58 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 58 Q C -2.333 173.641 176.000 -0.043 0.000 0.936 58 Q CA -2.050 53.725 55.803 -0.047 0.000 0.909 58 Q CB 1.722 30.407 28.738 -0.089 0.000 1.253 58 Q HN 0.442 nan 8.270 nan 0.000 0.440 59 P HA 0.232 nan 4.420 nan 0.000 0.287 59 P C -0.712 176.561 177.300 -0.045 0.000 1.270 59 P CA -0.695 62.385 63.100 -0.033 0.000 0.844 59 P CB 1.097 32.785 31.700 -0.020 0.000 1.068 60 Q N 0.813 120.593 119.800 -0.033 0.000 2.315 60 Q HA 0.154 4.494 4.340 -0.000 0.000 0.289 60 Q C -0.079 175.890 176.000 -0.052 0.000 1.044 60 Q CA 0.443 56.233 55.803 -0.022 0.000 0.920 60 Q CB 0.085 28.812 28.738 -0.019 0.000 1.214 60 Q HN 0.404 nan 8.270 nan 0.000 0.392 61 I N 1.992 122.540 120.570 -0.037 0.000 2.336 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 61 I C 0.132 176.156 176.117 -0.155 0.000 0.991 61 I CA -0.293 60.910 61.300 -0.162 0.000 1.227 61 I CB 1.138 39.002 38.000 -0.227 0.000 1.366 61 I HN 0.545 nan 8.210 nan 0.000 0.466 62 E N 6.716 126.742 120.200 -0.290 0.000 2.145 62 E HA 0.444 4.794 4.350 -0.000 0.000 0.270 62 E C -1.614 174.766 176.600 -0.367 0.000 0.906 62 E CA -0.582 55.687 56.400 -0.218 0.000 0.761 62 E CB 1.120 30.741 29.700 -0.133 0.000 1.116 62 E HN 0.356 nan 8.360 nan 0.000 0.408 63 F N 2.561 122.395 119.950 -0.192 0.000 2.458 63 F HA 0.352 4.879 4.527 -0.000 0.000 0.330 63 F C 0.709 176.431 175.800 -0.130 0.000 1.082 63 F CA -0.852 57.004 58.000 -0.240 0.000 0.995 63 F CB 1.467 40.057 39.000 -0.683 0.000 1.170 63 F HN 0.237 nan 8.300 nan 0.000 0.478 64 K N 3.244 123.773 120.400 0.214 0.000 2.183 64 K HA 0.278 4.598 4.320 -0.000 0.000 0.272 64 K C -0.952 175.819 176.600 0.285 0.000 1.113 64 K CA -0.598 55.814 56.287 0.208 0.000 0.949 64 K CB 0.177 32.812 32.500 0.225 0.000 1.365 64 K HN 0.476 nan 8.250 nan 0.000 0.420 65 L N 3.543 124.893 121.223 0.213 0.000 2.369 65 L HA 0.200 4.540 4.340 -0.000 0.000 0.279 65 L C -0.722 176.281 176.870 0.221 0.000 1.108 65 L CA 0.418 55.417 54.840 0.264 0.000 0.852 65 L CB 0.661 42.873 42.059 0.254 0.000 1.169 65 L HN 0.411 nan 8.230 nan 0.000 0.452 66 E N 2.128 122.468 120.200 0.234 0.000 2.212 66 E HA 0.599 4.949 4.350 -0.000 0.000 0.268 66 E C -0.778 175.812 176.600 -0.017 0.000 0.902 66 E CA -0.441 56.020 56.400 0.102 0.000 0.779 66 E CB 1.706 31.498 29.700 0.153 0.000 1.172 66 E HN 0.707 nan 8.360 nan 0.000 0.409 67 T N -0.844 113.619 114.554 -0.152 0.000 2.888 67 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 67 T C -0.302 174.213 174.700 -0.309 0.000 1.017 67 T CA -0.615 61.422 62.100 -0.105 0.000 1.022 67 T CB 0.455 69.299 68.868 -0.039 0.000 1.013 67 T HN 0.324 nan 8.240 nan 0.000 0.465 68 F N 1.148 121.139 119.950 0.069 0.000 2.879 68 F HA 0.460 4.987 4.527 -0.000 0.000 0.354 68 F C 1.405 177.235 175.800 0.051 0.000 1.291 68 F CA -0.991 57.050 58.000 0.067 0.000 1.238 68 F CB 0.388 39.426 39.000 0.063 0.000 1.005 68 F HN 0.953 nan 8.300 nan 0.000 0.508 69 G N 0.146 109.028 108.800 0.137 0.000 2.569 69 G HA2 0.166 4.126 3.960 -0.000 0.000 0.249 69 G HA3 0.166 4.126 3.960 -0.000 0.000 0.249 69 G C 0.618 175.570 174.900 0.087 0.000 1.216 69 G CA -0.249 44.912 45.100 0.102 0.000 0.845 69 G HN 0.483 nan 8.290 nan 0.000 0.568 70 E N -0.671 119.572 120.200 0.072 0.000 2.250 70 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 70 E C 1.059 177.686 176.600 0.045 0.000 0.986 70 E CA 0.787 57.222 56.400 0.058 0.000 0.849 70 E CB 0.312 30.042 29.700 0.050 0.000 0.797 70 E HN 0.471 nan 8.360 nan 0.000 0.482 71 S N -1.052 114.674 115.700 0.045 0.000 2.627 71 S HA 0.305 4.775 4.470 -0.000 0.000 0.283 71 S C 0.553 175.177 174.600 0.039 0.000 1.127 71 S CA -0.838 57.386 58.200 0.039 0.000 0.863 71 S CB 1.280 64.506 63.200 0.042 0.000 1.121 71 S HN 0.044 nan 8.310 nan 0.000 0.479 72 L N 0.836 122.079 121.223 0.033 0.000 2.079 72 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 72 L C 2.825 179.800 176.870 0.176 0.000 1.081 72 L CA 1.959 56.821 54.840 0.036 0.000 0.752 72 L CB -0.361 41.727 42.059 0.048 0.000 0.896 72 L HN 1.007 nan 8.230 nan 0.000 0.433 73 E N -0.044 120.243 120.200 0.145 0.000 2.038 73 E HA -0.322 4.028 4.350 -0.000 0.000 0.195 73 E C 2.019 178.703 176.600 0.140 0.000 1.000 73 E CA 1.769 58.254 56.400 0.143 0.000 0.803 73 E CB -0.004 29.743 29.700 0.078 0.000 0.750 73 E HN 0.472 nan 8.360 nan 0.000 0.448 74 E N 0.077 120.335 120.200 0.097 0.000 2.051 74 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 74 E C 2.015 178.664 176.600 0.082 0.000 0.991 74 E CA 1.227 57.676 56.400 0.082 0.000 0.799 74 E CB 0.002 29.741 29.700 0.065 0.000 0.748 74 E HN 0.223 nan 8.360 nan 0.000 0.449 75 N N -0.545 118.196 118.700 0.069 0.000 2.223 75 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 75 N C 1.507 176.979 175.510 -0.063 0.000 1.016 75 N CA 1.003 54.070 53.050 0.029 0.000 0.863 75 N CB -0.148 38.383 38.487 0.074 0.000 0.983 75 N HN 0.295 nan 8.380 nan 0.000 0.429 76 Y N 1.035 121.360 120.300 0.041 0.000 2.286 76 Y HA -0.066 4.484 4.550 -0.000 0.000 0.293 76 Y C 2.608 178.490 175.900 -0.030 0.000 1.124 76 Y CA 0.874 58.981 58.100 0.012 0.000 1.178 76 Y CB -0.255 38.245 38.460 0.066 0.000 1.010 76 Y HN 0.010 nan 8.280 nan 0.000 0.536 77 Q N 0.335 120.232 119.800 0.160 0.000 2.119 77 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 77 Q C 2.034 178.093 176.000 0.099 0.000 0.972 77 Q CA 1.382 57.252 55.803 0.112 0.000 0.847 77 Q CB -0.463 28.334 28.738 0.099 0.000 0.903 77 Q HN 0.512 nan 8.270 nan 0.000 0.433 78 L N -0.796 120.469 121.223 0.069 0.000 2.046 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 78 L C 2.296 179.176 176.870 0.016 0.000 1.077 78 L CA 0.972 55.861 54.840 0.082 0.000 0.747 78 L CB -0.349 41.731 42.059 0.034 0.000 0.896 78 L HN 0.375 nan 8.230 nan 0.000 0.432 79 M N -0.704 118.811 119.600 -0.143 0.000 2.160 79 M HA -0.184 4.295 4.480 -0.000 0.000 0.264 79 M C 2.285 178.555 176.300 -0.049 0.000 1.073 79 M CA 1.481 56.667 55.300 -0.190 0.000 1.142 79 M CB -0.774 31.513 32.600 -0.520 0.000 1.358 79 M HN 0.152 nan 8.290 nan 0.000 0.422 80 K N 0.404 120.806 120.400 0.002 0.000 2.063 80 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 80 K C 1.329 177.958 176.600 0.047 0.000 1.048 80 K CA 1.891 58.200 56.287 0.037 0.000 0.928 80 K CB 0.074 32.613 32.500 0.066 0.000 0.713 80 K HN 0.163 nan 8.250 nan 0.000 0.442 81 D N -0.073 120.391 120.400 0.106 0.000 2.077 81 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 81 D C 1.579 177.944 176.300 0.108 0.000 0.986 81 D CA 0.944 55.060 54.000 0.194 0.000 0.829 81 D CB -0.402 40.620 40.800 0.369 0.000 0.983 81 D HN 0.141 nan 8.370 nan 0.000 0.453 82 F N 1.351 121.118 119.950 -0.304 0.000 2.095 82 F HA -0.224 4.302 4.527 -0.000 0.000 0.298 82 F C 2.124 177.646 175.800 -0.463 0.000 1.104 82 F CA 1.121 58.599 58.000 -0.869 0.000 1.232 82 F CB -0.431 37.953 39.000 -1.028 0.000 0.987 82 F HN -0.175 nan 8.300 nan 0.000 0.475 83 V N 0.621 120.335 119.914 -0.334 0.000 2.358 83 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 83 V C 2.155 178.109 176.094 -0.232 0.000 1.047 83 V CA 2.018 64.128 62.300 -0.317 0.000 1.035 83 V CB -0.870 30.862 31.823 -0.152 0.000 0.658 83 V HN 0.344 nan 8.190 nan 0.000 0.452 84 N N 0.331 118.951 118.700 -0.132 0.000 2.244 84 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 84 N C 1.505 176.972 175.510 -0.072 0.000 1.016 84 N CA 1.345 54.352 53.050 -0.072 0.000 0.866 84 N CB -0.383 38.094 38.487 -0.017 0.000 0.980 84 N HN 0.455 nan 8.380 nan 0.000 0.430 85 D N 0.803 121.149 120.400 -0.090 0.000 2.144 85 D HA -0.028 4.611 4.640 -0.000 0.000 0.199 85 D C 2.004 178.234 176.300 -0.117 0.000 0.984 85 D CA 0.488 54.463 54.000 -0.042 0.000 0.834 85 D CB -0.134 40.714 40.800 0.080 0.000 0.955 85 D HN 0.307 nan 8.370 nan 0.000 0.465 86 I N 0.153 120.572 120.570 -0.252 0.000 2.439 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 86 I C 2.155 178.216 176.117 -0.093 0.000 1.139 86 I CA 0.558 61.737 61.300 -0.200 0.000 1.438 86 I CB -0.021 37.797 38.000 -0.303 0.000 1.085 86 I HN -0.031 nan 8.210 nan 0.000 0.427 87 L N 0.155 121.322 121.223 -0.093 0.000 2.131 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 87 L C 2.814 179.669 176.870 -0.023 0.000 1.087 87 L CA 1.281 56.092 54.840 -0.047 0.000 0.767 87 L CB -0.670 41.359 42.059 -0.049 0.000 0.917 87 L HN 0.317 nan 8.230 nan 0.000 0.441 88 S N -0.736 114.950 115.700 -0.025 0.000 2.383 88 S HA -0.107 4.362 4.470 -0.000 0.000 0.229 88 S C 0.993 175.589 174.600 -0.008 0.000 1.030 88 S CA 0.852 59.047 58.200 -0.008 0.000 1.002 88 S CB -0.292 62.908 63.200 0.001 0.000 0.829 88 S HN 0.168 nan 8.310 nan 0.000 0.467 89 K N 2.085 122.472 120.400 -0.023 0.000 2.156 89 K HA 0.250 4.570 4.320 -0.000 0.000 0.271 89 K C 1.040 177.638 176.600 -0.004 0.000 0.995 89 K CA -0.344 55.917 56.287 -0.043 0.000 0.890 89 K CB 1.544 33.978 32.500 -0.110 0.000 1.073 89 K HN 0.523 nan 8.250 nan 0.000 0.454 90 K N 1.492 121.922 120.400 0.051 0.000 2.209 90 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 90 K C 0.334 177.087 176.600 0.256 0.000 1.048 90 K CA 1.174 57.550 56.287 0.147 0.000 0.940 90 K CB -0.353 32.259 32.500 0.188 0.000 0.729 90 K HN 0.492 nan 8.250 nan 0.000 0.451 91 F N -1.886 118.093 119.950 0.048 0.000 2.641 91 F HA 0.606 5.133 4.527 -0.000 0.000 0.308 91 F C -1.511 174.333 175.800 0.073 0.000 1.105 91 F CA -1.517 56.523 58.000 0.067 0.000 0.964 91 F CB 1.532 40.572 39.000 0.067 0.000 1.294 91 F HN -0.336 nan 8.300 nan 0.000 0.442 92 V N 1.785 121.759 119.914 0.100 0.000 2.555 92 V HA 0.500 4.620 4.120 -0.000 0.000 0.302 92 V C -0.461 175.699 176.094 0.110 0.000 1.038 92 V CA -0.599 61.706 62.300 0.008 0.000 0.887 92 V CB 2.223 34.056 31.823 0.017 0.000 0.991 92 V HN 0.944 nan 8.190 nan 0.000 0.434 93 T N 6.051 120.679 114.554 0.124 0.000 2.728 93 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 93 T C -0.381 174.472 174.700 0.255 0.000 0.940 93 T CA -0.113 62.126 62.100 0.232 0.000 1.013 93 T CB 0.778 69.770 68.868 0.207 0.000 0.912 93 T HN 0.413 nan 8.240 nan 0.000 0.484 94 L N 3.852 125.199 121.223 0.207 0.000 2.255 94 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 94 L C 0.194 177.255 176.870 0.320 0.000 1.046 94 L CA -0.342 54.608 54.840 0.184 0.000 0.816 94 L CB 0.633 42.712 42.059 0.034 0.000 1.197 94 L HN 0.634 nan 8.230 nan 0.000 0.427 95 E N 4.222 124.620 120.200 0.330 0.000 2.167 95 E HA 0.094 4.444 4.350 -0.000 0.000 0.284 95 E C -1.676 175.085 176.600 0.269 0.000 1.016 95 E CA -0.670 55.832 56.400 0.170 0.000 0.817 95 E CB 0.694 30.489 29.700 0.158 0.000 1.080 95 E HN 0.601 nan 8.360 nan 0.000 0.397 96 Y N 4.236 124.558 120.300 0.035 0.000 2.341 96 Y HA 0.250 4.800 4.550 -0.000 0.000 0.340 96 Y C -0.777 175.066 175.900 -0.096 0.000 0.997 96 Y CA -0.987 57.149 58.100 0.060 0.000 1.149 96 Y CB 1.093 39.468 38.460 -0.141 0.000 1.171 96 Y HN 0.604 nan 8.280 nan 0.000 0.494 97 Q N 4.131 123.891 119.800 -0.065 0.000 2.356 97 Q HA 0.669 5.009 4.340 -0.000 0.000 0.270 97 Q C -1.178 174.488 176.000 -0.557 0.000 1.058 97 Q CA -0.570 55.040 55.803 -0.320 0.000 0.802 97 Q CB 1.864 30.493 28.738 -0.182 0.000 1.303 97 Q HN 0.833 nan 8.270 nan 0.000 0.444 98 T N -1.154 112.922 114.554 -0.796 0.000 2.754 98 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 98 T C 0.456 174.819 174.700 -0.562 0.000 1.205 98 T CA -0.734 60.891 62.100 -0.792 0.000 1.009 98 T CB 0.983 69.083 68.868 -1.280 0.000 1.368 98 T HN 0.597 nan 8.240 nan 0.000 0.509 99 E N 0.068 120.018 120.200 -0.416 0.000 2.118 99 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 99 E C 1.845 178.299 176.600 -0.244 0.000 0.992 99 E CA 1.892 58.133 56.400 -0.264 0.000 0.804 99 E CB -0.503 29.082 29.700 -0.191 0.000 0.741 99 E HN 0.723 nan 8.360 nan 0.000 0.458 100 I N -2.029 118.353 120.570 -0.314 0.000 2.867 100 I HA 0.136 4.306 4.170 -0.000 0.000 0.265 100 I C 0.520 176.576 176.117 -0.103 0.000 1.162 100 I CA -0.139 61.059 61.300 -0.170 0.000 1.471 100 I CB 0.200 38.163 38.000 -0.062 0.000 1.123 100 I HN -0.112 nan 8.210 nan 0.000 0.440 101 F N 0.268 120.091 119.950 -0.212 0.000 2.629 101 F HA 0.640 5.167 4.527 -0.000 0.000 0.316 101 F C -0.518 175.118 175.800 -0.274 0.000 1.081 101 F CA -1.251 56.612 58.000 -0.228 0.000 0.954 101 F CB 1.280 40.113 39.000 -0.278 0.000 1.337 101 F HN -0.145 nan 8.300 nan 0.000 0.474 102 Q N 3.010 122.862 119.800 0.087 0.000 3.300 102 Q HA 0.472 4.812 4.340 -0.000 0.000 0.271 102 Q C -1.284 174.620 176.000 -0.160 0.000 0.926 102 Q CA -0.573 55.187 55.803 -0.071 0.000 0.788 102 Q CB 1.430 30.120 28.738 -0.078 0.000 1.385 102 Q HN 0.811 nan 8.270 nan 0.000 0.424 103 V N -0.762 119.077 119.914 -0.125 0.000 3.083 103 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 103 V C -0.719 175.194 176.094 -0.301 0.000 1.077 103 V CA -0.308 61.905 62.300 -0.145 0.000 1.073 103 V CB 0.543 32.248 31.823 -0.196 0.000 1.081 103 V HN 0.376 nan 8.190 nan 0.000 0.474 104 Y N 0.127 120.446 120.300 0.031 0.000 2.512 104 Y HA 0.813 5.363 4.550 -0.000 0.000 0.348 104 Y C 0.145 175.982 175.900 -0.106 0.000 0.990 104 Y CA -0.381 57.645 58.100 -0.124 0.000 1.033 104 Y CB 2.338 40.452 38.460 -0.577 0.000 1.259 104 Y HN 1.036 nan 8.280 nan 0.000 0.461 105 A N 1.686 124.662 122.820 0.260 0.000 2.381 105 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 105 A C -1.692 176.061 177.584 0.282 0.000 1.049 105 A CA -0.883 51.287 52.037 0.222 0.000 0.715 105 A CB 0.783 19.742 19.000 -0.068 0.000 1.222 105 A HN 0.652 nan 8.150 nan 0.000 0.428 106 D N 2.438 123.083 120.400 0.410 0.000 2.325 106 D HA 0.498 5.138 4.640 -0.000 0.000 0.251 106 D C -0.385 176.051 176.300 0.228 0.000 1.196 106 D CA 0.631 54.873 54.000 0.404 0.000 0.866 106 D CB 0.890 41.931 40.800 0.402 0.000 1.101 106 D HN 0.460 nan 8.370 nan 0.000 0.476 107 L N 0.629 121.978 121.223 0.209 0.000 2.381 107 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 107 L C 0.068 177.105 176.870 0.277 0.000 0.997 107 L CA -1.333 53.601 54.840 0.158 0.000 0.818 107 L CB 1.840 43.877 42.059 -0.038 0.000 1.310 107 L HN 0.182 nan 8.230 nan 0.000 0.416 108 A N 2.583 125.575 122.820 0.286 0.000 2.312 108 A HA 0.605 4.925 4.320 -0.000 0.000 0.328 108 A C -0.522 177.248 177.584 0.310 0.000 1.158 108 A CA -0.560 51.633 52.037 0.261 0.000 0.821 108 A CB 1.283 20.377 19.000 0.158 0.000 1.170 108 A HN 0.683 nan 8.150 nan 0.000 0.490 109 L N 2.572 123.902 121.223 0.178 0.000 2.369 109 L HA 0.338 4.678 4.340 -0.000 0.000 0.279 109 L C 0.991 177.813 176.870 -0.080 0.000 1.108 109 L CA 0.614 55.424 54.840 -0.050 0.000 0.852 109 L CB 0.744 42.739 42.059 -0.107 0.000 1.169 109 L HN 0.897 nan 8.230 nan 0.000 0.452 110 A N 4.640 127.373 122.820 -0.144 0.000 1.901 110 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 110 A C 0.277 177.790 177.584 -0.118 0.000 1.208 110 A CA 0.539 52.520 52.037 -0.093 0.000 0.644 110 A CB 0.108 19.072 19.000 -0.061 0.000 0.863 110 A HN 0.753 nan 8.150 nan 0.000 0.454 111 D N -2.382 117.909 120.400 -0.181 0.000 2.886 111 D HA 0.434 5.074 4.640 -0.000 0.000 0.216 111 D C -1.694 174.499 176.300 -0.179 0.000 1.256 111 D CA -0.160 53.754 54.000 -0.142 0.000 0.844 111 D CB 1.928 42.671 40.800 -0.096 0.000 1.669 111 D HN 0.195 nan 8.370 nan 0.000 0.513 112 V N 2.758 122.596 119.914 -0.126 0.000 2.789 112 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 112 V C -0.704 175.371 176.094 -0.032 0.000 1.073 112 V CA -0.115 62.128 62.300 -0.095 0.000 0.921 112 V CB 2.042 33.801 31.823 -0.107 0.000 1.009 112 V HN 0.813 nan 8.190 nan 0.000 0.426 113 T N 3.008 117.564 114.554 0.003 0.000 2.855 113 T HA 0.660 5.009 4.350 -0.000 0.000 0.281 113 T C -0.771 173.987 174.700 0.097 0.000 1.007 113 T CA -0.771 61.350 62.100 0.035 0.000 1.009 113 T CB 1.686 70.567 68.868 0.021 0.000 0.983 113 T HN 0.739 nan 8.240 nan 0.000 0.455 114 K N 2.104 122.573 120.400 0.115 0.000 2.578 114 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 114 K C -0.765 175.908 176.600 0.121 0.000 0.955 114 K CA -0.499 55.914 56.287 0.211 0.000 0.825 114 K CB 1.446 34.099 32.500 0.255 0.000 1.151 114 K HN 1.006 nan 8.250 nan 0.000 0.432 115 T N -0.423 114.153 114.554 0.037 0.000 2.907 115 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 115 T C 0.259 174.702 174.700 -0.428 0.000 1.066 115 T CA -0.874 61.147 62.100 -0.132 0.000 1.012 115 T CB 1.584 70.367 68.868 -0.142 0.000 1.184 115 T HN 0.533 nan 8.240 nan 0.000 0.522 116 E N 0.038 119.946 120.200 -0.487 0.000 2.394 116 E HA 0.218 4.568 4.350 -0.000 0.000 0.191 116 E C 0.621 176.628 176.600 -0.988 0.000 1.044 116 E CA -0.464 55.413 56.400 -0.872 0.000 0.939 116 E CB -0.029 29.490 29.700 -0.302 0.000 1.089 116 E HN 0.809 nan 8.360 nan 0.000 0.456 117 G N 1.196 109.507 108.800 -0.816 0.000 3.161 117 G HA2 0.186 4.145 3.960 -0.000 0.000 0.293 117 G HA3 0.186 4.145 3.960 -0.000 0.000 0.293 117 G C -0.645 173.933 174.900 -0.536 0.000 0.893 117 G CA -0.282 44.512 45.100 -0.510 0.000 1.756 117 G HN 0.113 nan 8.290 nan 0.000 0.549 118 Y N 0.785 120.953 120.300 -0.221 0.000 2.334 118 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 118 Y C 1.419 177.235 175.900 -0.141 0.000 1.130 118 Y CA -0.458 57.495 58.100 -0.246 0.000 1.163 118 Y CB 1.913 40.200 38.460 -0.290 0.000 1.207 118 Y HN 0.387 nan 8.280 nan 0.000 0.471 119 G N 2.075 110.899 108.800 0.039 0.000 2.908 119 G HA2 0.169 4.129 3.960 -0.000 0.000 0.188 119 G HA3 0.169 4.129 3.960 -0.000 0.000 0.188 119 G C -0.506 174.408 174.900 0.023 0.000 1.903 119 G CA -0.510 44.598 45.100 0.012 0.000 0.883 119 G HN 0.414 nan 8.290 nan 0.000 0.515 120 K N 1.457 121.867 120.400 0.016 0.000 2.213 120 K HA 0.243 4.562 4.320 -0.000 0.000 0.270 120 K C -0.523 176.086 176.600 0.016 0.000 1.002 120 K CA -0.481 55.818 56.287 0.018 0.000 0.868 120 K CB 1.180 33.693 32.500 0.022 0.000 1.093 120 K HN 0.414 nan 8.250 nan 0.000 0.454 121 N N 1.486 120.193 118.700 0.012 0.000 2.747 121 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 121 N C 0.398 175.892 175.510 -0.026 0.000 1.107 121 N CA 1.199 54.253 53.050 0.006 0.000 0.707 121 N CB -1.196 37.305 38.487 0.023 0.000 1.054 121 N HN 1.130 nan 8.380 nan 0.000 0.555 122 G N -0.428 108.335 108.800 -0.062 0.000 2.225 122 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 122 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 122 G C 0.310 175.110 174.900 -0.166 0.000 1.060 122 G CA 0.683 45.652 45.100 -0.219 0.000 0.833 122 G HN 0.933 nan 8.290 nan 0.000 0.498 123 T N -1.193 113.354 114.554 -0.011 0.000 2.870 123 T HA 0.574 4.924 4.350 -0.000 0.000 0.300 123 T C 0.278 175.048 174.700 0.117 0.000 0.989 123 T CA -0.377 61.757 62.100 0.057 0.000 1.139 123 T CB 1.188 70.041 68.868 -0.025 0.000 0.920 123 T HN 0.257 nan 8.240 nan 0.000 0.537 124 F N 1.567 121.504 119.950 -0.022 0.000 2.385 124 F HA 0.484 5.011 4.527 -0.000 0.000 0.336 124 F C 1.121 176.902 175.800 -0.031 0.000 1.100 124 F CA -0.647 57.369 58.000 0.026 0.000 1.116 124 F CB 1.690 40.703 39.000 0.023 0.000 1.166 124 F HN 0.606 nan 8.300 nan 0.000 0.511 125 S N 3.172 118.958 115.700 0.144 0.000 2.652 125 S HA 0.371 4.841 4.470 -0.000 0.000 0.252 125 S C -0.966 173.690 174.600 0.093 0.000 1.219 125 S CA -0.625 57.627 58.200 0.086 0.000 1.151 125 S CB -0.053 63.160 63.200 0.022 0.000 1.080 125 S HN 0.551 nan 8.310 nan 0.000 0.481 126 E N 2.379 122.658 120.200 0.132 0.000 2.378 126 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 126 E C -0.992 175.659 176.600 0.086 0.000 0.932 126 E CA -0.888 55.578 56.400 0.110 0.000 0.795 126 E CB 1.393 31.187 29.700 0.158 0.000 1.296 126 E HN 0.475 nan 8.360 nan 0.000 0.438 127 K N 0.920 121.348 120.400 0.047 0.000 2.274 127 K HA 0.539 4.859 4.320 -0.000 0.000 0.262 127 K C -0.494 176.091 176.600 -0.025 0.000 0.961 127 K CA -0.454 55.842 56.287 0.015 0.000 0.833 127 K CB 1.696 34.194 32.500 -0.003 0.000 1.102 127 K HN 0.370 nan 8.250 nan 0.000 0.436 128 I N 2.571 123.106 120.570 -0.058 0.000 2.362 128 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 128 I C -0.921 175.062 176.117 -0.223 0.000 0.994 128 I CA -0.161 61.038 61.300 -0.169 0.000 1.158 128 I CB 1.405 39.314 38.000 -0.151 0.000 1.315 128 I HN 0.540 nan 8.210 nan 0.000 0.451 129 T N 6.870 121.243 114.554 -0.301 0.000 2.859 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 129 T C -0.772 173.706 174.700 -0.369 0.000 1.005 129 T CA -0.261 61.707 62.100 -0.219 0.000 1.025 129 T CB 1.053 69.841 68.868 -0.133 0.000 0.977 129 T HN 0.265 nan 8.240 nan 0.000 0.458 130 F N 0.688 120.630 119.950 -0.014 0.000 2.563 130 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 130 F C 0.211 176.006 175.800 -0.010 0.000 1.076 130 F CA -1.092 56.915 58.000 0.011 0.000 0.921 130 F CB 1.861 40.898 39.000 0.062 0.000 1.209 130 F HN 0.405 nan 8.300 nan 0.000 0.462 131 D N 2.810 123.333 120.400 0.205 0.000 2.177 131 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 131 D C -0.226 176.128 176.300 0.091 0.000 1.063 131 D CA -0.129 53.931 54.000 0.100 0.000 0.867 131 D CB 1.863 42.702 40.800 0.063 0.000 1.168 131 D HN 0.142 nan 8.370 nan 0.000 0.445 132 I N 3.535 124.119 120.570 0.025 0.000 2.396 132 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 132 I C 1.500 177.605 176.117 -0.021 0.000 1.056 132 I CA 0.005 61.295 61.300 -0.017 0.000 1.365 132 I CB 0.900 38.853 38.000 -0.078 0.000 1.407 132 I HN 0.351 nan 8.210 nan 0.000 0.509 133 I N 4.322 124.884 120.570 -0.013 0.000 2.522 133 I HA -0.005 4.165 4.170 -0.000 0.000 0.240 133 I C 0.490 176.565 176.117 -0.070 0.000 1.078 133 I CA 1.095 62.367 61.300 -0.047 0.000 1.422 133 I CB 0.171 38.130 38.000 -0.068 0.000 1.188 133 I HN 0.517 nan 8.210 nan 0.000 0.442 134 T N 1.829 116.367 114.554 -0.027 0.000 3.031 134 T HA 0.232 4.582 4.350 -0.000 0.000 0.305 134 T C -0.633 174.082 174.700 0.025 0.000 0.985 134 T CA -0.647 61.438 62.100 -0.025 0.000 1.008 134 T CB 1.955 70.793 68.868 -0.049 0.000 1.005 134 T HN 0.002 nan 8.240 nan 0.000 0.444 135 K N 2.815 123.148 120.400 -0.111 0.000 2.248 135 K HA 0.353 4.672 4.320 -0.000 0.000 0.281 135 K C -0.813 175.704 176.600 -0.139 0.000 1.054 135 K CA -0.543 55.527 56.287 -0.363 0.000 0.903 135 K CB 0.574 32.716 32.500 -0.596 0.000 1.077 135 K HN 0.780 nan 8.250 nan 0.000 0.474 136 W N 3.603 124.998 121.300 0.159 0.000 3.091 136 W HA -0.268 4.392 4.660 -0.000 0.000 0.448 136 W C -0.871 175.817 176.519 0.281 0.000 1.848 136 W CA -0.169 57.254 57.345 0.131 0.000 0.462 136 W CB -1.452 28.019 29.460 0.019 0.000 2.859 136 W HN 0.582 nan 8.180 nan 0.000 0.422 137 Y N 0.489 121.108 120.300 0.531 0.000 2.396 137 Y HA 0.704 5.253 4.550 -0.000 0.000 0.332 137 Y C -0.048 176.148 175.900 0.495 0.000 1.034 137 Y CA -1.435 56.964 58.100 0.498 0.000 1.057 137 Y CB 0.900 39.727 38.460 0.611 0.000 1.220 137 Y HN 0.258 nan 8.280 nan 0.000 0.440 138 T N 1.076 115.935 114.554 0.509 0.000 2.737 138 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 138 T C -1.052 173.919 174.700 0.451 0.000 0.922 138 T CA -0.278 62.074 62.100 0.419 0.000 1.079 138 T CB 0.198 69.229 68.868 0.271 0.000 0.892 138 T HN 0.701 nan 8.240 nan 0.000 0.514 139 Y N 2.964 123.461 120.300 0.328 0.000 2.518 139 Y HA 0.397 4.947 4.550 -0.000 0.000 0.344 139 Y C 0.202 176.194 175.900 0.152 0.000 0.982 139 Y CA -0.703 57.490 58.100 0.155 0.000 1.234 139 Y CB 0.304 38.662 38.460 -0.170 0.000 1.114 139 Y HN 0.780 nan 8.280 nan 0.000 0.515 140 E N 2.770 122.926 120.200 -0.073 0.000 2.320 140 E HA 0.259 4.609 4.350 -0.000 0.000 0.264 140 E C -1.109 175.417 176.600 -0.124 0.000 0.923 140 E CA -1.428 54.951 56.400 -0.034 0.000 0.796 140 E CB 1.155 30.877 29.700 0.037 0.000 1.262 140 E HN 0.376 nan 8.360 nan 0.000 0.428 141 N N 1.967 120.646 118.700 -0.035 0.000 2.419 141 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 141 N C -1.359 174.179 175.510 0.048 0.000 1.031 141 N CA -0.215 52.836 53.050 0.002 0.000 0.951 141 N CB 0.639 39.142 38.487 0.026 0.000 1.101 141 N HN 0.353 nan 8.380 nan 0.000 0.488 142 L N 4.160 125.458 121.223 0.126 0.000 2.264 142 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 142 L C -0.688 176.342 176.870 0.266 0.000 1.039 142 L CA -0.045 54.899 54.840 0.174 0.000 0.829 142 L CB 0.155 42.326 42.059 0.188 0.000 1.211 142 L HN 0.462 nan 8.230 nan 0.000 0.427 143 T N 4.245 118.822 114.554 0.039 0.000 2.912 143 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 143 T C -0.059 174.312 174.700 -0.549 0.000 1.030 143 T CA -0.453 61.534 62.100 -0.189 0.000 1.020 143 T CB 1.398 70.142 68.868 -0.206 0.000 1.056 143 T HN 0.377 nan 8.240 nan 0.000 0.480 144 F N 0.334 119.538 119.950 -1.244 0.000 2.485 144 F HA 0.626 5.153 4.527 -0.000 0.000 0.327 144 F C -0.335 175.120 175.800 -0.575 0.000 1.203 144 F CA -0.940 56.279 58.000 -1.301 0.000 1.295 144 F CB -0.121 37.862 39.000 -1.694 0.000 1.191 144 F HN 0.357 nan 8.300 nan 0.000 0.588 145 D N 0.511 120.671 120.400 -0.401 0.000 2.350 145 D HA 0.440 5.080 4.640 -0.000 0.000 0.245 145 D C -1.174 175.062 176.300 -0.106 0.000 1.036 145 D CA -0.766 53.046 54.000 -0.313 0.000 0.848 145 D CB 1.752 42.441 40.800 -0.184 0.000 1.307 145 D HN 0.458 nan 8.370 nan 0.000 0.469 146 K N 1.139 121.468 120.400 -0.118 0.000 2.123 146 K HA 0.540 4.860 4.320 -0.000 0.000 0.259 146 K C -1.085 175.506 176.600 -0.016 0.000 0.960 146 K CA -0.622 55.668 56.287 0.006 0.000 0.872 146 K CB 0.835 33.349 32.500 0.022 0.000 1.079 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 I N 3.473 124.046 120.570 0.005 0.000 2.378 147 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 147 I C -0.279 175.831 176.117 -0.012 0.000 0.992 147 I CA -0.539 60.755 61.300 -0.011 0.000 1.154 147 I CB 1.328 39.321 38.000 -0.012 0.000 1.315 147 I HN 0.586 nan 8.210 nan 0.000 0.448 148 Q N 3.791 123.580 119.800 -0.018 0.000 2.309 148 Q HA 0.387 4.726 4.340 -0.000 0.000 0.264 148 Q C -0.552 175.434 176.000 -0.023 0.000 1.008 148 Q CA -0.985 54.810 55.803 -0.013 0.000 0.853 148 Q CB 2.234 30.969 28.738 -0.006 0.000 1.314 148 Q HN 0.401 nan 8.270 nan 0.000 0.448 149 N N 0.653 119.341 118.700 -0.020 0.000 2.492 149 N HA 0.125 4.865 4.740 -0.000 0.000 0.262 149 N C -0.199 175.321 175.510 0.016 0.000 1.202 149 N CA 0.239 53.261 53.050 -0.046 0.000 0.926 149 N CB 0.933 39.411 38.487 -0.015 0.000 1.078 149 N HN 0.696 nan 8.380 nan 0.000 0.454 150 G N 1.404 110.207 108.800 0.005 0.000 2.503 150 G HA2 0.133 4.093 3.960 -0.000 0.000 0.257 150 G HA3 0.133 4.093 3.960 -0.000 0.000 0.257 150 G C -0.012 174.986 174.900 0.163 0.000 1.214 150 G CA -0.434 44.704 45.100 0.062 0.000 0.839 150 G HN 0.453 nan 8.290 nan 0.000 0.559 151 K N -0.215 120.255 120.400 0.118 0.000 2.319 151 K HA 0.223 4.543 4.320 -0.000 0.000 0.265 151 K C -0.037 176.632 176.600 0.114 0.000 1.000 151 K CA -0.337 56.017 56.287 0.111 0.000 0.943 151 K CB 1.242 33.775 32.500 0.054 0.000 0.950 151 K HN 0.175 nan 8.250 nan 0.000 0.485 152 V N 4.547 124.492 119.914 0.051 0.000 2.461 152 V HA 0.246 4.365 4.120 -0.000 0.000 0.275 152 V C 0.126 176.212 176.094 -0.013 0.000 1.047 152 V CA -0.343 61.950 62.300 -0.011 0.000 0.955 152 V CB 0.250 31.977 31.823 -0.159 0.000 0.988 152 V HN 0.524 nan 8.190 nan 0.000 0.471 153 I N 3.465 124.032 120.570 -0.005 0.000 2.509 153 I HA 0.634 4.804 4.170 -0.000 0.000 0.293 153 I C 0.475 176.581 176.117 -0.019 0.000 1.020 153 I CA -0.732 60.563 61.300 -0.008 0.000 1.088 153 I CB 1.910 39.913 38.000 0.004 0.000 1.267 153 I HN 0.643 nan 8.210 nan 0.000 0.430 154 A N 4.182 126.990 122.820 -0.020 0.000 2.491 154 A HA 0.519 4.838 4.320 -0.000 0.000 0.261 154 A C 1.224 178.800 177.584 -0.013 0.000 1.101 154 A CA 0.768 52.792 52.037 -0.020 0.000 0.772 154 A CB -0.452 18.539 19.000 -0.015 0.000 1.043 154 A HN 1.288 nan 8.150 nan 0.000 0.501 155 G N 1.790 110.581 108.800 -0.015 0.000 2.299 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 155 G C 1.070 175.969 174.900 -0.001 0.000 1.027 155 G CA 0.762 45.859 45.100 -0.004 0.000 0.619 155 G HN 0.592 nan 8.290 nan 0.000 0.513 156 M N 1.069 120.665 119.600 -0.006 0.000 2.357 156 M HA 0.174 4.654 4.480 -0.000 0.000 0.266 156 M C 1.534 177.829 176.300 -0.008 0.000 1.095 156 M CA 1.439 56.737 55.300 -0.003 0.000 1.156 156 M CB 0.083 32.684 32.600 0.001 0.000 1.365 156 M HN 0.503 nan 8.290 nan 0.000 0.447 157 S N 0.297 115.982 115.700 -0.024 0.000 2.690 157 S HA 0.349 4.819 4.470 -0.000 0.000 0.291 157 S C -0.274 174.238 174.600 -0.148 0.000 1.138 157 S CA -0.969 57.207 58.200 -0.040 0.000 1.013 157 S CB 2.021 65.229 63.200 0.013 0.000 1.053 157 S HN 0.132 nan 8.310 nan 0.000 0.539 158 K N 1.344 121.603 120.400 -0.236 0.000 2.220 158 K HA 0.405 4.725 4.320 -0.000 0.000 0.283 158 K C -0.861 175.466 176.600 -0.455 0.000 1.098 158 K CA -0.268 55.685 56.287 -0.556 0.000 0.928 158 K CB -0.854 31.220 32.500 -0.711 0.000 1.214 158 K HN 0.666 nan 8.250 nan 0.000 0.442 159 I N 0.303 120.580 120.570 -0.488 0.000 2.918 159 I HA 0.291 4.460 4.170 -0.000 0.000 0.301 159 I C -1.440 174.464 176.117 -0.355 0.000 1.312 159 I CA -1.217 59.880 61.300 -0.338 0.000 1.007 159 I CB 1.396 39.300 38.000 -0.160 0.000 1.281 159 I HN 0.199 nan 8.210 nan 0.000 0.440 160 Y N 3.207 123.492 120.300 -0.026 0.000 2.804 160 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 160 Y C 0.837 176.739 175.900 0.003 0.000 1.092 160 Y CA -0.418 57.699 58.100 0.027 0.000 1.315 160 Y CB 1.085 39.566 38.460 0.035 0.000 1.188 160 Y HN 0.821 nan 8.280 nan 0.000 0.512 161 G N -0.117 108.736 108.800 0.088 0.000 2.820 161 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 161 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 161 G C 0.445 175.370 174.900 0.042 0.000 1.323 161 G CA -0.227 44.902 45.100 0.047 0.000 1.055 161 G HN 0.865 nan 8.290 nan 0.000 0.520 162 G N -0.678 108.137 108.800 0.023 0.000 2.561 162 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.289 162 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.289 162 G C 0.779 175.691 174.900 0.021 0.000 1.169 162 G CA 1.295 46.406 45.100 0.018 0.000 0.980 162 G HN 2.081 nan 8.290 nan 0.000 0.550 163 T N -0.009 114.556 114.554 0.019 0.000 2.888 163 T HA 0.615 4.965 4.350 -0.000 0.000 0.301 163 T C 0.691 175.404 174.700 0.023 0.000 1.001 163 T CA 0.691 62.801 62.100 0.017 0.000 1.147 163 T CB 1.215 70.090 68.868 0.013 0.000 0.931 163 T HN 2.161 nan 8.240 nan 0.000 0.541 164 A N 4.840 127.669 122.820 0.016 0.000 2.498 164 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 164 A C -0.822 176.768 177.584 0.009 0.000 1.068 164 A CA -1.200 50.844 52.037 0.012 0.000 0.766 164 A CB -0.520 18.482 19.000 0.004 0.000 1.003 164 A HN 0.858 nan 8.150 nan 0.000 0.497 165 P HA 0.417 nan 4.420 nan 0.000 0.211 165 P C 0.327 177.638 177.300 0.019 0.000 1.856 165 P CA 0.699 63.796 63.100 -0.005 0.000 0.962 165 P CB -0.325 31.355 31.700 -0.032 0.000 1.785 166 G N 1.137 109.978 108.800 0.068 0.000 2.730 166 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 166 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 166 G C -1.147 173.867 174.900 0.190 0.000 1.343 166 G CA -0.573 44.622 45.100 0.158 0.000 0.826 166 G HN 0.818 nan 8.290 nan 0.000 0.582 167 N N -1.165 117.657 118.700 0.203 0.000 2.745 167 N HA 0.624 5.364 4.740 -0.000 0.000 0.256 167 N C -1.140 174.423 175.510 0.087 0.000 1.268 167 N CA -0.388 52.735 53.050 0.121 0.000 0.887 167 N CB 1.816 40.327 38.487 0.041 0.000 1.575 167 N HN 1.898 nan 8.380 nan 0.000 0.496 168 Y N -0.947 119.280 120.300 -0.123 0.000 2.362 168 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 168 Y C -1.496 174.299 175.900 -0.175 0.000 1.083 168 Y CA -0.879 57.079 58.100 -0.238 0.000 1.073 168 Y CB 1.463 39.631 38.460 -0.485 0.000 1.211 168 Y HN 0.332 nan 8.280 nan 0.000 0.433 169 K N 4.080 124.441 120.400 -0.066 0.000 2.156 169 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 169 K C -1.521 175.084 176.600 0.009 0.000 0.995 169 K CA -0.892 55.372 56.287 -0.039 0.000 0.890 169 K CB 1.734 34.241 32.500 0.011 0.000 1.073 169 K HN 0.771 nan 8.250 nan 0.000 0.454 170 Y N 2.717 123.044 120.300 0.046 0.000 2.539 170 Y HA 0.171 4.721 4.550 -0.000 0.000 0.352 170 Y C 0.537 176.467 175.900 0.051 0.000 1.004 170 Y CA -0.203 57.955 58.100 0.097 0.000 1.278 170 Y CB 0.054 38.561 38.460 0.078 0.000 1.136 170 Y HN 0.350 nan 8.280 nan 0.000 0.528 171 I N 1.981 122.644 120.570 0.155 0.000 3.217 171 I HA 0.427 4.597 4.170 -0.000 0.000 0.308 171 I C -0.395 175.770 176.117 0.080 0.000 1.091 171 I CA -1.551 59.804 61.300 0.093 0.000 1.013 171 I CB 1.169 39.201 38.000 0.054 0.000 1.250 171 I HN 0.172 nan 8.210 nan 0.000 0.496 172 K N 1.229 121.660 120.400 0.050 0.000 2.300 172 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 172 K C 0.236 176.850 176.600 0.022 0.000 1.083 172 K CA 0.569 56.878 56.287 0.037 0.000 0.958 172 K CB 0.290 32.808 32.500 0.029 0.000 1.318 172 K HN 0.778 nan 8.250 nan 0.000 0.448 173 G N 1.801 110.610 108.800 0.015 0.000 2.490 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G C 1.076 175.974 174.900 -0.004 0.000 1.151 173 G CA 0.511 45.613 45.100 0.003 0.000 0.684 173 G HN 0.615 nan 8.290 nan 0.000 0.518 174 T N -0.660 113.896 114.554 0.004 0.000 2.937 174 T HA 0.318 4.668 4.350 -0.000 0.000 0.260 174 T C 1.994 176.691 174.700 -0.005 0.000 1.051 174 T CA 1.725 63.825 62.100 0.000 0.000 1.141 174 T CB -0.249 68.624 68.868 0.007 0.000 0.879 174 T HN 1.761 nan 8.240 nan 0.000 0.459 175 S N 1.868 117.572 115.700 0.008 0.000 4.092 175 S HA -0.279 4.191 4.470 -0.000 0.000 0.538 175 S C 0.149 174.761 174.600 0.019 0.000 0.930 175 S CA 1.749 59.957 58.200 0.014 0.000 3.400 175 S CB -1.420 61.774 63.200 -0.009 0.000 2.347 175 S HN 1.066 nan 8.310 nan 0.000 0.539 176 Y N 0.930 121.133 120.300 -0.161 0.000 2.338 176 Y HA 0.686 5.236 4.550 -0.000 0.000 0.333 176 Y C -0.353 175.382 175.900 -0.275 0.000 0.968 176 Y CA -0.173 57.777 58.100 -0.250 0.000 1.123 176 Y CB 1.497 39.736 38.460 -0.369 0.000 1.165 176 Y HN 0.549 nan 8.280 nan 0.000 0.452 177 T N 1.640 116.118 114.554 -0.127 0.000 2.812 177 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 177 T C -0.920 173.749 174.700 -0.051 0.000 0.990 177 T CA -0.678 61.347 62.100 -0.124 0.000 0.960 177 T CB 0.320 69.164 68.868 -0.041 0.000 0.948 177 T HN 0.568 nan 8.240 nan 0.000 0.438 178 Y N 3.186 123.512 120.300 0.044 0.000 2.717 178 Y HA 0.104 4.653 4.550 -0.000 0.000 0.330 178 Y C 1.715 177.639 175.900 0.040 0.000 1.217 178 Y CA -0.355 57.779 58.100 0.056 0.000 1.506 178 Y CB 0.129 38.597 38.460 0.012 0.000 1.268 178 Y HN 0.867 nan 8.280 nan 0.000 0.561 179 Y N 1.877 122.248 120.300 0.118 0.000 2.114 179 Y HA 0.267 4.817 4.550 -0.000 0.000 0.284 179 Y C 0.957 176.891 175.900 0.056 0.000 1.143 179 Y CA 0.735 58.870 58.100 0.058 0.000 1.135 179 Y CB -0.283 38.193 38.460 0.026 0.000 0.980 179 Y HN 0.561 nan 8.280 nan 0.000 0.499 180 G N -0.213 107.948 108.800 -1.064 0.000 2.368 180 G HA2 0.277 4.237 3.960 -0.000 0.000 0.293 180 G HA3 0.277 4.237 3.960 -0.000 0.000 0.293 180 G C -2.014 172.411 174.900 -0.792 0.000 1.467 180 G CA -1.006 43.567 45.100 -0.878 0.000 0.804 180 G HN 0.216 nan 8.290 nan 0.000 0.535 181 E N 0.384 120.352 120.200 -0.387 0.000 2.301 181 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 181 E C 0.551 177.076 176.600 -0.124 0.000 1.030 181 E CA -0.286 55.986 56.400 -0.212 0.000 0.852 181 E CB 1.138 30.759 29.700 -0.133 0.000 1.060 181 E HN 0.592 nan 8.360 nan 0.000 0.401 182 S N 2.862 118.545 115.700 -0.028 0.000 2.509 182 S HA 0.015 4.485 4.470 -0.000 0.000 0.287 182 S C 0.104 174.712 174.600 0.014 0.000 1.248 182 S CA -0.348 57.876 58.200 0.040 0.000 1.089 182 S CB 0.332 63.568 63.200 0.060 0.000 0.900 182 S HN 0.737 nan 8.310 nan 0.000 0.496 183 D N 1.457 121.872 120.400 0.024 0.000 2.760 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.244 183 D C 0.015 176.313 176.300 -0.003 0.000 1.123 183 D CA 0.689 54.697 54.000 0.014 0.000 0.719 183 D CB -1.554 39.254 40.800 0.014 0.000 1.045 183 D HN 0.746 nan 8.370 nan 0.000 0.426 184 I N -0.005 120.557 120.570 -0.014 0.000 3.083 184 I HA -0.138 4.032 4.170 -0.000 0.000 0.273 184 I C 1.659 177.773 176.117 -0.005 0.000 1.297 184 I CA 0.881 62.165 61.300 -0.026 0.000 1.452 184 I CB 0.029 37.998 38.000 -0.052 0.000 1.078 184 I HN 0.234 nan 8.210 nan 0.000 0.484 185 D N 0.856 121.260 120.400 0.007 0.000 2.350 185 D HA -0.190 4.450 4.640 -0.000 0.000 0.216 185 D C 2.069 178.378 176.300 0.015 0.000 0.968 185 D CA 0.741 54.752 54.000 0.018 0.000 0.894 185 D CB 0.189 41.002 40.800 0.021 0.000 0.909 185 D HN 0.391 nan 8.370 nan 0.000 0.520 186 R N -0.556 119.948 120.500 0.007 0.000 2.236 186 R HA 0.147 4.487 4.340 -0.000 0.000 0.208 186 R C 0.347 176.653 176.300 0.010 0.000 1.036 186 R CA 0.311 56.413 56.100 0.004 0.000 1.001 186 R CB -0.695 29.605 30.300 0.000 0.000 0.896 186 R HN 0.096 nan 8.270 nan 0.000 0.464 187 L N 2.101 123.332 121.223 0.013 0.000 2.281 187 L HA 0.364 4.704 4.340 -0.000 0.000 0.285 187 L C -0.371 176.527 176.870 0.045 0.000 1.074 187 L CA -0.401 54.453 54.840 0.022 0.000 0.817 187 L CB 1.342 43.405 42.059 0.008 0.000 1.168 187 L HN 0.277 nan 8.230 nan 0.000 0.434 188 S N 3.190 118.929 115.700 0.065 0.000 2.614 188 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 188 S C -0.843 173.829 174.600 0.120 0.000 1.161 188 S CA -1.052 57.210 58.200 0.103 0.000 0.969 188 S CB 1.911 65.155 63.200 0.072 0.000 1.059 188 S HN 0.665 nan 8.310 nan 0.000 0.482 189 R N 2.081 122.628 120.500 0.078 0.000 2.445 189 R HA 0.541 4.881 4.340 -0.000 0.000 0.308 189 R C -1.802 174.519 176.300 0.036 0.000 0.961 189 R CA -0.706 55.451 56.100 0.095 0.000 0.862 189 R CB 0.903 31.235 30.300 0.053 0.000 1.144 189 R HN 0.756 nan 8.270 nan 0.000 0.447 190 W N 4.099 125.419 121.300 0.033 0.000 2.243 190 W HA 0.222 4.881 4.660 -0.000 0.000 0.331 190 W C -0.436 176.074 176.519 -0.015 0.000 0.895 190 W CA -0.539 56.812 57.345 0.010 0.000 1.580 190 W CB 0.829 30.252 29.460 -0.062 0.000 1.568 190 W HN 0.452 nan 8.180 nan 0.000 0.372 191 D N 2.396 122.870 120.400 0.124 0.000 2.358 191 D HA 0.138 4.778 4.640 -0.000 0.000 0.258 191 D C -0.373 175.977 176.300 0.085 0.000 1.223 191 D CA 0.074 54.126 54.000 0.086 0.000 0.886 191 D CB 0.705 41.528 40.800 0.037 0.000 1.120 191 D HN 0.217 nan 8.370 nan 0.000 0.482 192 I N 4.867 125.494 120.570 0.095 0.000 2.307 192 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 192 I C 1.569 177.726 176.117 0.065 0.000 1.054 192 I CA -0.303 61.046 61.300 0.082 0.000 1.218 192 I CB 1.065 39.131 38.000 0.110 0.000 1.398 192 I HN 0.211 nan 8.210 nan 0.000 0.475 193 K N 3.537 123.967 120.400 0.050 0.000 2.211 193 K HA 0.150 4.470 4.320 -0.000 0.000 0.201 193 K C 0.274 176.899 176.600 0.042 0.000 1.052 193 K CA 0.689 57.001 56.287 0.042 0.000 0.973 193 K CB 0.376 32.896 32.500 0.033 0.000 0.766 193 K HN 0.493 nan 8.250 nan 0.000 0.466 194 E N 0.841 121.070 120.200 0.049 0.000 2.336 194 E HA 0.112 4.462 4.350 -0.000 0.000 0.267 194 E C -1.163 175.472 176.600 0.058 0.000 0.906 194 E CA -0.506 55.926 56.400 0.054 0.000 0.781 194 E CB 1.807 31.546 29.700 0.066 0.000 1.261 194 E HN 0.074 nan 8.360 nan 0.000 0.436 195 E N 1.987 122.222 120.200 0.060 0.000 2.417 195 E HA 0.146 4.496 4.350 -0.000 0.000 0.261 195 E C -0.519 176.145 176.600 0.106 0.000 1.000 195 E CA -0.122 56.316 56.400 0.064 0.000 0.919 195 E CB 0.287 30.019 29.700 0.053 0.000 0.955 195 E HN 0.376 nan 8.360 nan 0.000 0.455 196 I N 2.541 123.169 120.570 0.097 0.000 2.648 196 I HA 0.333 4.503 4.170 -0.000 0.000 0.304 196 I C 0.087 176.317 176.117 0.188 0.000 1.009 196 I CA -0.567 60.805 61.300 0.120 0.000 1.114 196 I CB 1.263 39.288 38.000 0.041 0.000 1.293 196 I HN 0.571 nan 8.210 nan 0.000 0.449 197 F N 2.697 122.707 119.950 0.102 0.000 2.390 197 F HA 0.494 5.021 4.527 -0.000 0.000 0.281 197 F C 0.677 176.545 175.800 0.114 0.000 1.016 197 F CA 0.473 58.520 58.000 0.079 0.000 1.286 197 F CB -1.025 37.993 39.000 0.030 0.000 1.134 197 F HN 0.565 nan 8.300 nan 0.000 0.597 198 S N 0.331 115.785 115.700 -0.410 0.000 2.570 198 S HA 0.766 5.236 4.470 -0.000 0.000 0.286 198 S C -1.076 173.497 174.600 -0.045 0.000 1.099 198 S CA -0.699 57.377 58.200 -0.208 0.000 0.913 198 S CB 2.192 65.266 63.200 -0.210 0.000 1.085 198 S HN 0.555 nan 8.310 nan 0.000 0.480 199 F N -1.014 118.917 119.950 -0.032 0.000 2.654 199 F HA 0.733 5.260 4.527 -0.000 0.000 0.308 199 F C -1.068 174.807 175.800 0.125 0.000 1.108 199 F CA -1.312 56.726 58.000 0.064 0.000 0.957 199 F CB 1.579 40.679 39.000 0.166 0.000 1.309 199 F HN 0.505 nan 8.300 nan 0.000 0.446 200 M N 2.710 122.487 119.600 0.294 0.000 2.149 200 M HA 0.613 5.092 4.480 -0.000 0.000 0.342 200 M C -0.471 175.877 176.300 0.079 0.000 1.068 200 M CA -0.396 54.991 55.300 0.146 0.000 0.991 200 M CB 0.941 33.633 32.600 0.154 0.000 1.596 200 M HN 1.041 nan 8.290 nan 0.000 0.439 201 G N 5.096 113.834 108.800 -0.104 0.000 2.617 201 G HA2 0.735 4.694 3.960 -0.000 0.000 0.306 201 G HA3 0.735 4.694 3.960 -0.000 0.000 0.306 201 G C -1.363 173.247 174.900 -0.483 0.000 1.360 201 G CA -0.492 44.207 45.100 -0.668 0.000 0.983 201 G HN 0.665 nan 8.290 nan 0.000 0.496 202 I N 2.158 122.381 120.570 -0.579 0.000 2.354 202 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 202 I C -0.460 175.299 176.117 -0.597 0.000 1.007 202 I CA -0.401 60.606 61.300 -0.488 0.000 1.167 202 I CB 1.464 39.160 38.000 -0.506 0.000 1.320 202 I HN 0.147 nan 8.210 nan 0.000 0.458 203 L N 6.582 127.539 121.223 -0.442 0.000 2.307 203 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 203 L C -1.112 175.555 176.870 -0.339 0.000 1.023 203 L CA -0.752 53.901 54.840 -0.312 0.000 0.810 203 L CB 0.663 42.670 42.059 -0.086 0.000 1.231 203 L HN 0.377 nan 8.230 nan 0.000 0.423 204 Y N 3.097 123.430 120.300 0.054 0.000 2.434 204 Y HA 0.400 4.950 4.550 -0.000 0.000 0.341 204 Y C -2.216 173.713 175.900 0.047 0.000 0.965 204 Y CA -2.750 55.391 58.100 0.070 0.000 1.205 204 Y CB 0.463 38.956 38.460 0.054 0.000 1.121 204 Y HN 0.384 nan 8.280 nan 0.000 0.507 205 P HA 0.191 nan 4.420 nan 0.000 0.274 205 P C 0.269 177.621 177.300 0.086 0.000 1.237 205 P CA -0.434 62.720 63.100 0.090 0.000 0.793 205 P CB 1.654 33.389 31.700 0.059 0.000 0.977 206 K N 0.602 121.036 120.400 0.056 0.000 2.216 206 K HA 0.228 4.548 4.320 -0.000 0.000 0.207 206 K C 0.223 176.841 176.600 0.031 0.000 1.041 206 K CA 0.553 56.865 56.287 0.043 0.000 0.966 206 K CB 0.076 32.594 32.500 0.030 0.000 0.955 206 K HN 0.304 nan 8.250 nan 0.000 0.468 207 L N 2.946 124.182 121.223 0.023 0.000 2.341 207 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 207 L C -2.434 174.445 176.870 0.014 0.000 1.005 207 L CA -2.357 52.492 54.840 0.016 0.000 0.818 207 L CB 1.734 43.799 42.059 0.009 0.000 1.259 207 L HN 0.058 nan 8.230 nan 0.000 0.418 208 P HA 0.181 nan 4.420 nan 0.000 0.278 208 P C -0.585 176.718 177.300 0.005 0.000 1.238 208 P CA -0.243 62.862 63.100 0.008 0.000 0.794 208 P CB 1.140 32.843 31.700 0.006 0.000 0.955 209 K N -1.777 118.626 120.400 0.004 0.000 3.553 209 K HA -0.068 4.252 4.320 -0.000 0.000 0.303 209 K C -0.224 176.375 176.600 -0.002 0.000 1.327 209 K CA 1.053 57.341 56.287 0.000 0.000 0.983 209 K CB -2.287 30.212 32.500 -0.001 0.000 1.275 209 K HN 0.551 nan 8.250 nan 0.000 0.453 210 T N 2.421 116.975 114.554 0.000 0.000 2.797 210 T HA 0.331 4.681 4.350 -0.000 0.000 0.279 210 T C -2.650 172.048 174.700 -0.004 0.000 0.991 210 T CA -1.522 60.576 62.100 -0.005 0.000 0.979 210 T CB 1.718 70.584 68.868 -0.004 0.000 0.943 210 T HN -0.116 nan 8.240 nan 0.000 0.444 211 P HA 0.236 nan 4.420 nan 0.000 0.258 211 P C -1.105 176.188 177.300 -0.011 0.000 1.187 211 P CA -0.125 62.961 63.100 -0.024 0.000 0.767 211 P CB 0.061 31.727 31.700 -0.057 0.000 0.770 212 A N 3.367 126.205 122.820 0.029 0.000 2.330 212 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 212 A C 0.456 178.105 177.584 0.108 0.000 1.155 212 A CA 0.077 52.145 52.037 0.052 0.000 0.803 212 A CB 1.414 20.451 19.000 0.062 0.000 1.208 212 A HN 0.721 nan 8.150 nan 0.000 0.477 213 G N -0.428 108.409 108.800 0.063 0.000 2.403 213 G HA2 0.547 4.507 3.960 -0.000 0.000 0.223 213 G HA3 0.547 4.507 3.960 -0.000 0.000 0.223 213 G C -0.780 174.107 174.900 -0.022 0.000 1.287 213 G CA 0.374 45.526 45.100 0.087 0.000 0.982 213 G HN 2.138 nan 8.290 nan 0.000 0.471 214 V N -1.601 118.282 119.914 -0.052 0.000 2.914 214 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 214 V C -0.298 175.605 176.094 -0.319 0.000 1.084 214 V CA -0.525 61.627 62.300 -0.246 0.000 0.963 214 V CB 1.608 33.225 31.823 -0.342 0.000 1.025 214 V HN 1.469 nan 8.190 nan 0.000 0.432 215 R N 1.811 122.009 120.500 -0.503 0.000 2.807 215 R HA 0.774 5.114 4.340 -0.000 0.000 0.276 215 R C -2.059 173.814 176.300 -0.711 0.000 0.979 215 R CA -0.655 55.196 56.100 -0.416 0.000 0.928 215 R CB 2.136 32.297 30.300 -0.233 0.000 1.191 215 R HN 0.573 nan 8.270 nan 0.000 0.471 216 F N 1.910 121.650 119.950 -0.350 0.000 2.493 216 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 216 F C -0.348 175.153 175.800 -0.498 0.000 1.126 216 F CA -0.853 56.858 58.000 -0.482 0.000 0.937 216 F CB 1.953 40.528 39.000 -0.708 0.000 1.146 216 F HN 0.157 nan 8.300 nan 0.000 0.442 217 L N 3.349 124.583 121.223 0.018 0.000 2.325 217 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 217 L C -0.382 176.726 176.870 0.396 0.000 1.023 217 L CA -1.062 53.877 54.840 0.165 0.000 0.811 217 L CB 1.496 43.601 42.059 0.076 0.000 1.249 217 L HN 0.588 nan 8.230 nan 0.000 0.431 218 D N -0.134 120.502 120.400 0.393 0.000 2.447 218 D HA 0.014 4.654 4.640 -0.000 0.000 0.265 218 D C 0.630 177.005 176.300 0.126 0.000 1.250 218 D CA -0.470 53.667 54.000 0.229 0.000 1.046 218 D CB 0.377 41.237 40.800 0.100 0.000 1.095 218 D HN 0.594 nan 8.370 nan 0.000 0.555 219 D N -0.494 119.947 120.400 0.067 0.000 2.263 219 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 219 D C 1.645 177.971 176.300 0.043 0.000 0.971 219 D CA 0.881 54.910 54.000 0.048 0.000 0.867 219 D CB -0.658 40.158 40.800 0.026 0.000 0.929 219 D HN 0.696 nan 8.370 nan 0.000 0.492 220 I N -4.819 115.778 120.570 0.046 0.000 3.928 220 I HA 0.493 4.663 4.170 -0.000 0.000 0.335 220 I C 1.244 177.388 176.117 0.045 0.000 1.325 220 I CA 0.082 61.405 61.300 0.038 0.000 1.107 220 I CB 0.170 38.188 38.000 0.029 0.000 1.014 220 I HN 0.026 nan 8.210 nan 0.000 0.400 221 G N 1.835 110.671 108.800 0.061 0.000 2.137 221 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.237 221 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.237 221 G C -0.410 174.527 174.900 0.061 0.000 1.002 221 G CA -0.233 44.901 45.100 0.057 0.000 0.702 221 G HN 0.494 nan 8.290 nan 0.000 0.515 222 N N 0.530 119.284 118.700 0.091 0.000 2.430 222 N HA 0.344 5.084 4.740 -0.000 0.000 0.292 222 N C -0.184 175.413 175.510 0.145 0.000 1.051 222 N CA -0.383 52.724 53.050 0.096 0.000 0.917 222 N CB 1.469 40.010 38.487 0.090 0.000 1.164 222 N HN 0.521 nan 8.380 nan 0.000 0.484 223 E N 1.866 122.118 120.200 0.086 0.000 2.316 223 E HA -0.000 4.350 4.350 -0.000 0.000 0.275 223 E C -0.083 176.586 176.600 0.115 0.000 1.029 223 E CA -0.077 56.348 56.400 0.041 0.000 0.871 223 E CB 0.484 30.174 29.700 -0.017 0.000 1.022 223 E HN 0.642 nan 8.360 nan 0.000 0.418 224 Y N 1.725 122.067 120.300 0.070 0.000 2.581 224 Y HA 0.374 4.924 4.550 -0.000 0.000 0.271 224 Y C 0.648 176.583 175.900 0.058 0.000 1.100 224 Y CA -0.366 57.764 58.100 0.051 0.000 1.281 224 Y CB 0.681 39.163 38.460 0.038 0.000 1.237 224 Y HN 0.316 nan 8.280 nan 0.000 0.514 225 T N 0.545 114.976 114.554 -0.205 0.000 2.923 225 T HA 0.787 5.136 4.350 -0.000 0.000 0.311 225 T C -1.962 172.783 174.700 0.074 0.000 1.183 225 T CA -0.163 61.922 62.100 -0.026 0.000 1.020 225 T CB 1.537 70.417 68.868 0.020 0.000 1.165 225 T HN 0.643 nan 8.240 nan 0.000 0.482 226 A N 3.850 126.763 122.820 0.155 0.000 2.456 226 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 226 A C -1.007 176.618 177.584 0.068 0.000 1.042 226 A CA -0.664 51.433 52.037 0.101 0.000 0.738 226 A CB 0.788 19.767 19.000 -0.036 0.000 1.266 226 A HN 0.820 nan 8.150 nan 0.000 0.407 227 I N 2.632 123.223 120.570 0.035 0.000 2.287 227 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 227 I C -0.472 175.403 176.117 -0.403 0.000 1.069 227 I CA -0.643 60.496 61.300 -0.269 0.000 1.237 227 I CB 0.960 38.909 38.000 -0.085 0.000 1.418 227 I HN 0.287 nan 8.210 nan 0.000 0.481 228 V N 7.305 126.837 119.914 -0.636 0.000 2.656 228 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 228 V C -0.932 174.721 176.094 -0.735 0.000 1.051 228 V CA -0.467 61.532 62.300 -0.503 0.000 0.893 228 V CB 2.416 34.089 31.823 -0.249 0.000 0.999 228 V HN 0.408 nan 8.190 nan 0.000 0.426 229 F N 4.423 124.274 119.950 -0.164 0.000 2.529 229 F HA 0.540 5.067 4.527 -0.000 0.000 0.320 229 F C 0.206 175.935 175.800 -0.117 0.000 1.118 229 F CA -0.890 57.009 58.000 -0.169 0.000 0.915 229 F CB 1.931 40.847 39.000 -0.139 0.000 1.161 229 F HN 0.398 nan 8.300 nan 0.000 0.445 230 K N 0.933 121.363 120.400 0.050 0.000 2.356 230 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 230 K C -0.461 176.152 176.600 0.022 0.000 1.072 230 K CA -0.548 55.750 56.287 0.018 0.000 1.014 230 K CB 0.541 33.030 32.500 -0.019 0.000 1.523 230 K HN 0.659 nan 8.250 nan 0.000 0.455 231 T N -0.357 114.211 114.554 0.024 0.000 2.882 231 T HA 0.154 4.504 4.350 -0.000 0.000 0.287 231 T C 0.694 175.392 174.700 -0.003 0.000 1.014 231 T CA -0.512 61.589 62.100 0.002 0.000 1.049 231 T CB 1.457 70.317 68.868 -0.014 0.000 1.001 231 T HN 0.473 nan 8.240 nan 0.000 0.525 232 E N 0.447 120.641 120.200 -0.010 0.000 2.086 232 E HA 0.131 4.481 4.350 -0.000 0.000 0.190 232 E C 0.493 177.088 176.600 -0.008 0.000 0.975 232 E CA 0.945 57.340 56.400 -0.009 0.000 0.813 232 E CB 0.116 29.809 29.700 -0.011 0.000 0.768 232 E HN 0.669 nan 8.360 nan 0.000 0.457 233 Q N -0.863 118.929 119.800 -0.013 0.000 2.416 233 Q HA 0.429 4.769 4.340 -0.000 0.000 0.279 233 Q C -1.149 174.847 176.000 -0.008 0.000 1.101 233 Q CA -0.828 54.969 55.803 -0.009 0.000 0.830 233 Q CB 2.455 31.186 28.738 -0.012 0.000 1.402 233 Q HN -0.096 nan 8.270 nan 0.000 0.445 234 V N 2.126 122.041 119.914 0.003 0.000 2.425 234 V HA 0.047 4.167 4.120 -0.000 0.000 0.276 234 V C -0.046 176.055 176.094 0.011 0.000 1.017 234 V CA -0.440 61.868 62.300 0.013 0.000 1.062 234 V CB -0.245 31.594 31.823 0.027 0.000 0.997 234 V HN 0.548 nan 8.190 nan 0.000 0.476 235 Q N 2.968 122.768 119.800 0.002 0.000 2.327 235 Q HA 0.159 4.499 4.340 -0.000 0.000 0.254 235 Q C 0.713 176.739 176.000 0.044 0.000 0.952 235 Q CA -0.301 55.493 55.803 -0.014 0.000 0.884 235 Q CB 1.161 29.860 28.738 -0.065 0.000 1.224 235 Q HN 0.688 nan 8.270 nan 0.000 0.422 236 D N 1.050 121.489 120.400 0.065 0.000 2.123 236 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 236 D C 0.312 176.811 176.300 0.332 0.000 0.992 236 D CA 1.671 55.783 54.000 0.187 0.000 0.833 236 D CB 0.003 40.933 40.800 0.216 0.000 0.954 236 D HN 0.600 nan 8.370 nan 0.000 0.455 237 Y N -2.428 117.930 120.300 0.096 0.000 2.604 237 Y HA 0.526 5.076 4.550 -0.000 0.000 0.331 237 Y C -1.669 174.205 175.900 -0.043 0.000 1.158 237 Y CA -1.394 56.666 58.100 -0.067 0.000 1.056 237 Y CB 0.673 38.975 38.460 -0.263 0.000 1.330 237 Y HN -0.291 nan 8.280 nan 0.000 0.457 238 I N 3.765 124.327 120.570 -0.014 0.000 2.378 238 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 238 I C -1.058 175.074 176.117 0.024 0.000 0.992 238 I CA -0.872 60.388 61.300 -0.067 0.000 1.154 238 I CB 1.940 39.846 38.000 -0.157 0.000 1.315 238 I HN 0.669 nan 8.210 nan 0.000 0.448 239 L N 8.499 129.776 121.223 0.090 0.000 2.277 239 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 239 L C -0.716 176.171 176.870 0.027 0.000 1.028 239 L CA -0.599 54.294 54.840 0.088 0.000 0.835 239 L CB 0.675 42.853 42.059 0.198 0.000 1.215 239 L HN 0.549 nan 8.230 nan 0.000 0.425 240 I N 2.236 122.807 120.570 0.002 0.000 2.406 240 I HA 0.590 4.759 4.170 -0.000 0.000 0.290 240 I C -0.815 175.246 176.117 -0.094 0.000 0.999 240 I CA -0.405 60.900 61.300 0.009 0.000 1.124 240 I CB 1.645 39.796 38.000 0.253 0.000 1.289 240 I HN 0.427 nan 8.210 nan 0.000 0.441 241 N N 3.605 122.150 118.700 -0.259 0.000 2.399 241 N HA 0.320 5.060 4.740 -0.000 0.000 0.280 241 N C 0.480 175.771 175.510 -0.366 0.000 1.008 241 N CA -0.097 52.806 53.050 -0.245 0.000 0.894 241 N CB 2.017 40.419 38.487 -0.143 0.000 1.273 241 N HN 0.842 nan 8.380 nan 0.000 0.486 242 T N -1.058 113.250 114.554 -0.411 0.000 3.100 242 T HA -0.011 4.338 4.350 -0.000 0.000 0.253 242 T C 0.558 175.179 174.700 -0.131 0.000 1.118 242 T CA -0.155 61.750 62.100 -0.325 0.000 1.058 242 T CB -0.149 68.330 68.868 -0.648 0.000 0.953 242 T HN 0.460 nan 8.240 nan 0.000 0.515 243 D N 2.418 122.749 120.400 -0.114 0.000 2.533 243 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 243 D C 1.697 177.989 176.300 -0.014 0.000 1.137 243 D CA 0.389 54.368 54.000 -0.034 0.000 0.867 243 D CB 1.683 42.481 40.800 -0.004 0.000 1.170 243 D HN 0.143 nan 8.370 nan 0.000 0.474 244 V N 3.120 123.037 119.914 0.005 0.000 2.358 244 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 244 V C 1.712 177.787 176.094 -0.031 0.000 1.047 244 V CA 1.442 63.744 62.300 0.003 0.000 1.035 244 V CB -0.517 31.307 31.823 0.002 0.000 0.658 244 V HN 0.516 nan 8.190 nan 0.000 0.452 245 N N 2.005 120.646 118.700 -0.099 0.000 2.120 245 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 245 N C 0.641 176.166 175.510 0.025 0.000 1.024 245 N CA 1.866 54.844 53.050 -0.120 0.000 0.852 245 N CB -0.357 37.858 38.487 -0.454 0.000 1.003 245 N HN 0.936 nan 8.380 nan 0.000 0.424 246 D N -0.008 120.433 120.400 0.069 0.000 2.739 246 D HA 0.093 4.733 4.640 -0.000 0.000 0.335 246 D C -0.571 175.724 176.300 -0.009 0.000 1.216 246 D CA -0.307 53.741 54.000 0.080 0.000 0.808 246 D CB -0.584 40.320 40.800 0.173 0.000 1.121 246 D HN -0.025 nan 8.370 nan 0.000 0.499 247 E N 0.408 120.581 120.200 -0.046 0.000 2.465 247 E HA 0.141 4.491 4.350 -0.000 0.000 0.260 247 E C -0.597 175.854 176.600 -0.248 0.000 0.980 247 E CA 0.638 56.946 56.400 -0.153 0.000 0.927 247 E CB 0.645 30.323 29.700 -0.037 0.000 0.934 247 E HN 0.194 nan 8.360 nan 0.000 0.459 248 T N 4.306 118.580 114.554 -0.467 0.000 2.879 248 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 248 T C -1.376 172.979 174.700 -0.576 0.000 0.993 248 T CA -0.504 61.386 62.100 -0.350 0.000 0.975 248 T CB 0.349 69.133 68.868 -0.139 0.000 0.981 248 T HN 0.287 nan 8.240 nan 0.000 0.439 249 Y N 3.139 123.484 120.300 0.075 0.000 2.592 249 Y HA 0.329 4.879 4.550 -0.000 0.000 0.354 249 Y C 0.208 176.048 175.900 -0.100 0.000 1.063 249 Y CA -1.120 57.002 58.100 0.038 0.000 1.205 249 Y CB 0.785 39.399 38.460 0.256 0.000 1.106 249 Y HN 0.519 nan 8.280 nan 0.000 0.649 250 Q N 0.321 120.112 119.800 -0.016 0.000 2.330 250 Q HA 0.771 5.111 4.340 -0.000 0.000 0.269 250 Q C -0.280 175.645 176.000 -0.124 0.000 1.022 250 Q CA -1.225 54.525 55.803 -0.087 0.000 0.796 250 Q CB 2.485 31.183 28.738 -0.067 0.000 1.271 250 Q HN 0.624 nan 8.270 nan 0.000 0.450 251 G N 2.402 111.046 108.800 -0.261 0.000 2.353 251 G HA2 0.403 4.363 3.960 -0.000 0.000 0.284 251 G HA3 0.403 4.363 3.960 -0.000 0.000 0.284 251 G C -1.547 173.149 174.900 -0.340 0.000 1.172 251 G CA -0.516 44.432 45.100 -0.253 0.000 0.854 251 G HN 0.599 nan 8.290 nan 0.000 0.485 252 W N 1.068 122.069 121.300 -0.499 0.000 2.529 252 W HA 0.580 5.240 4.660 -0.000 0.000 0.321 252 W C 0.282 176.572 176.519 -0.381 0.000 1.047 252 W CA -0.738 56.272 57.345 -0.559 0.000 1.216 252 W CB 2.169 30.935 29.460 -1.156 0.000 1.357 252 W HN 0.302 nan 8.180 nan 0.000 0.489 253 K N 3.139 123.512 120.400 -0.044 0.000 2.613 253 K HA 0.509 4.829 4.320 -0.000 0.000 0.248 253 K C 0.626 177.254 176.600 0.047 0.000 0.959 253 K CA 0.318 56.605 56.287 -0.000 0.000 0.855 253 K CB 0.909 33.385 32.500 -0.039 0.000 1.143 253 K HN 0.681 nan 8.250 nan 0.000 0.437 254 G N 2.138 111.002 108.800 0.107 0.000 2.574 254 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.301 254 G C 0.609 175.630 174.900 0.201 0.000 1.166 254 G CA 0.798 45.972 45.100 0.123 0.000 0.971 254 G HN 0.688 nan 8.290 nan 0.000 0.542 255 T N -1.708 112.938 114.554 0.154 0.000 3.054 255 T HA 0.486 4.836 4.350 -0.000 0.000 0.255 255 T C 0.713 175.467 174.700 0.090 0.000 1.035 255 T CA 1.267 63.491 62.100 0.207 0.000 0.941 255 T CB 0.285 69.233 68.868 0.133 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.776 117.301 114.554 -0.048 0.000 2.767 256 T HA 0.707 5.056 4.350 -0.000 0.000 0.288 256 T C -0.115 174.236 174.700 -0.581 0.000 0.963 256 T CA -0.648 61.306 62.100 -0.244 0.000 1.019 256 T CB 1.366 70.140 68.868 -0.156 0.000 0.923 256 T HN 0.437 nan 8.240 nan 0.000 0.468 257 A N 3.658 125.965 122.820 -0.856 0.000 2.276 257 A HA 0.744 5.063 4.320 -0.000 0.000 0.316 257 A C -0.656 176.557 177.584 -0.619 0.000 1.229 257 A CA -0.644 50.658 52.037 -1.224 0.000 0.851 257 A CB 0.343 18.488 19.000 -1.425 0.000 1.165 257 A HN 0.758 nan 8.150 nan 0.000 0.513 258 L N 2.111 123.023 121.223 -0.518 0.000 2.346 258 L HA 0.389 4.729 4.340 -0.000 0.000 0.276 258 L C 0.086 176.828 176.870 -0.214 0.000 1.006 258 L CA -0.477 54.189 54.840 -0.290 0.000 0.817 258 L CB 1.856 43.773 42.059 -0.237 0.000 1.272 258 L HN 0.791 nan 8.230 nan 0.000 0.421 259 N N 3.453 122.084 118.700 -0.114 0.000 2.399 259 N HA 0.121 4.860 4.740 -0.000 0.000 0.259 259 N C 0.405 175.924 175.510 0.016 0.000 1.160 259 N CA 0.271 53.308 53.050 -0.022 0.000 0.946 259 N CB 0.433 38.939 38.487 0.030 0.000 1.156 259 N HN 0.643 nan 8.380 nan 0.000 0.489 260 L N 3.003 124.221 121.223 -0.009 0.000 2.591 260 L HA 0.045 4.385 4.340 -0.000 0.000 0.228 260 L C 1.412 178.401 176.870 0.199 0.000 1.133 260 L CA -0.020 54.794 54.840 -0.043 0.000 0.880 260 L CB -0.397 41.367 42.059 -0.492 0.000 1.033 260 L HN 0.535 nan 8.230 nan 0.000 0.450 261 F N 2.774 122.817 119.950 0.154 0.000 2.091 261 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 261 F C -0.511 175.377 175.800 0.148 0.000 1.103 261 F CA 1.898 59.993 58.000 0.159 0.000 1.228 261 F CB -1.083 38.050 39.000 0.220 0.000 0.984 261 F HN 0.110 nan 8.300 nan 0.000 0.477 262 P HA -0.079 nan 4.420 nan 0.000 0.225 262 P C 1.863 179.209 177.300 0.077 0.000 1.156 262 P CA 0.973 64.210 63.100 0.230 0.000 0.787 262 P CB 0.024 31.860 31.700 0.227 0.000 0.802 263 V N -1.241 118.682 119.914 0.014 0.000 3.129 263 V HA 0.005 4.125 4.120 -0.000 0.000 0.259 263 V C 1.403 177.402 176.094 -0.159 0.000 1.116 263 V CA 0.389 62.681 62.300 -0.013 0.000 1.127 263 V CB -0.650 31.199 31.823 0.043 0.000 0.742 263 V HN 0.160 nan 8.190 nan 0.000 0.474 264 M N 0.633 119.996 119.600 -0.394 0.000 2.250 264 M HA 0.032 4.512 4.480 -0.000 0.000 0.325 264 M C 0.089 175.776 176.300 -1.020 0.000 1.084 264 M CA 0.492 55.264 55.300 -0.880 0.000 1.161 264 M CB 0.273 32.105 32.600 -1.280 0.000 1.481 264 M HN 0.107 nan 8.290 nan 0.000 0.449 265 D N 3.573 123.497 120.400 -0.793 0.000 2.374 265 D HA 0.080 4.720 4.640 -0.000 0.000 0.240 265 D C 0.188 176.195 176.300 -0.489 0.000 1.229 265 D CA 0.010 53.712 54.000 -0.497 0.000 0.895 265 D CB 0.151 40.764 40.800 -0.312 0.000 1.046 265 D HN 0.462 nan 8.370 nan 0.000 0.498 266 F N 1.899 121.738 119.950 -0.185 0.000 2.325 266 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 266 F C 2.375 178.152 175.800 -0.039 0.000 1.090 266 F CA 0.434 58.364 58.000 -0.118 0.000 1.392 266 F CB -0.089 38.837 39.000 -0.122 0.000 1.053 266 F HN 0.429 nan 8.300 nan 0.000 0.521 267 E N 0.795 121.055 120.200 0.099 0.000 2.046 267 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 267 E C 2.254 178.875 176.600 0.035 0.000 0.982 267 E CA 0.946 57.381 56.400 0.059 0.000 0.800 267 E CB 0.025 29.745 29.700 0.033 0.000 0.756 267 E HN 0.332 nan 8.360 nan 0.000 0.449 268 R N -0.733 119.769 120.500 0.003 0.000 2.148 268 R HA -0.096 4.244 4.340 -0.000 0.000 0.223 268 R C 0.517 176.853 176.300 0.061 0.000 1.088 268 R CA 0.447 56.549 56.100 0.003 0.000 0.985 268 R CB -0.143 30.129 30.300 -0.046 0.000 0.880 268 R HN 0.176 nan 8.270 nan 0.000 0.451 269 Y N 1.944 122.192 120.300 -0.087 0.000 2.632 269 Y HA 0.095 4.645 4.550 -0.000 0.000 0.336 269 Y C 1.123 177.030 175.900 0.012 0.000 1.237 269 Y CA -0.625 57.442 58.100 -0.055 0.000 1.595 269 Y CB -0.257 38.119 38.460 -0.140 0.000 1.508 269 Y HN -0.175 nan 8.280 nan 0.000 0.480 270 R N 0.889 121.334 120.500 -0.091 0.000 2.112 270 R HA 0.044 4.384 4.340 -0.000 0.000 0.216 270 R C 0.181 176.369 176.300 -0.186 0.000 1.080 270 R CA 1.060 57.103 56.100 -0.095 0.000 0.996 270 R CB 0.409 30.708 30.300 -0.001 0.000 0.902 270 R HN 0.497 nan 8.270 nan 0.000 0.449 271 T N -1.710 112.708 114.554 -0.227 0.000 2.883 271 T HA 0.283 4.633 4.350 -0.000 0.000 0.301 271 T C -0.044 174.514 174.700 -0.238 0.000 1.158 271 T CA -0.729 61.255 62.100 -0.193 0.000 1.007 271 T CB 2.204 71.058 68.868 -0.022 0.000 1.186 271 T HN 0.083 nan 8.240 nan 0.000 0.499 272 R N 1.701 122.128 120.500 -0.121 0.000 2.175 272 R HA 0.308 4.648 4.340 -0.000 0.000 0.202 272 R C 0.528 176.883 176.300 0.092 0.000 1.018 272 R CA 0.159 56.276 56.100 0.029 0.000 1.029 272 R CB 0.197 30.538 30.300 0.070 0.000 0.959 272 R HN 0.486 nan 8.270 nan 0.000 0.480 273 I N 3.640 124.250 120.570 0.066 0.000 2.494 273 I HA 0.023 4.192 4.170 -0.000 0.000 0.289 273 I C 0.041 176.193 176.117 0.060 0.000 1.106 273 I CA -0.059 61.288 61.300 0.080 0.000 1.369 273 I CB 0.342 38.374 38.000 0.054 0.000 1.410 273 I HN 0.109 nan 8.210 nan 0.000 0.523 274 I N 6.632 127.219 120.570 0.028 0.000 2.342 274 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 274 I C 0.799 176.928 176.117 0.019 0.000 1.010 274 I CA -0.427 60.861 61.300 -0.020 0.000 1.308 274 I CB 0.541 38.376 38.000 -0.276 0.000 1.400 274 I HN 0.443 nan 8.210 nan 0.000 0.488 275 E N 5.225 125.423 120.200 -0.004 0.000 2.254 275 E HA 0.345 4.694 4.350 -0.000 0.000 0.261 275 E C -0.239 176.367 176.600 0.010 0.000 1.051 275 E CA -0.957 55.371 56.400 -0.120 0.000 0.902 275 E CB 1.120 30.569 29.700 -0.419 0.000 1.168 275 E HN 0.290 nan 8.360 nan 0.000 0.423 276 K N 0.591 120.985 120.400 -0.009 0.000 2.447 276 K HA 0.320 4.639 4.320 -0.000 0.000 0.281 276 K C 0.472 177.113 176.600 0.068 0.000 1.031 276 K CA 0.510 56.818 56.287 0.035 0.000 1.019 276 K CB 0.252 32.762 32.500 0.016 0.000 0.918 276 K HN 0.710 nan 8.250 nan 0.000 0.476 277 G N 2.020 110.884 108.800 0.107 0.000 2.530 277 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.081 277 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.081 277 G C -1.753 173.229 174.900 0.135 0.000 1.062 277 G CA -0.535 44.642 45.100 0.128 0.000 1.108 277 G HN 0.615 nan 8.290 nan 0.000 0.466 278 Q N -0.977 118.917 119.800 0.157 0.000 2.462 278 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 278 Q C -0.917 175.125 176.000 0.070 0.000 1.035 278 Q CA -0.973 54.905 55.803 0.125 0.000 0.799 278 Q CB 2.400 31.199 28.738 0.101 0.000 1.452 278 Q HN 0.717 nan 8.270 nan 0.000 0.404 279 M N 1.736 121.325 119.600 -0.018 0.000 2.268 279 M HA 0.414 4.894 4.480 -0.000 0.000 0.344 279 M C -1.338 174.753 176.300 -0.349 0.000 1.106 279 M CA -0.210 54.864 55.300 -0.375 0.000 1.010 279 M CB 1.659 33.900 32.600 -0.598 0.000 1.649 279 M HN 0.844 nan 8.290 nan 0.000 0.443 280 E N 4.725 124.674 120.200 -0.418 0.000 2.191 280 E HA 0.475 4.825 4.350 -0.000 0.000 0.274 280 E C -1.381 174.988 176.600 -0.385 0.000 0.948 280 E CA -0.725 55.498 56.400 -0.294 0.000 0.802 280 E CB 2.243 31.838 29.700 -0.175 0.000 1.137 280 E HN 0.688 nan 8.360 nan 0.000 0.397 281 L N 4.154 125.193 121.223 -0.306 0.000 2.257 281 L HA 0.439 4.779 4.340 -0.000 0.000 0.290 281 L C -0.252 176.531 176.870 -0.145 0.000 1.044 281 L CA -0.467 54.216 54.840 -0.261 0.000 0.810 281 L CB 0.293 42.212 42.059 -0.232 0.000 1.193 281 L HN 0.349 nan 8.230 nan 0.000 0.425 282 I N 3.621 124.116 120.570 -0.125 0.000 2.315 282 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 282 I C 0.626 176.718 176.117 -0.042 0.000 1.006 282 I CA -0.426 60.826 61.300 -0.080 0.000 1.265 282 I CB 0.933 38.882 38.000 -0.085 0.000 1.387 282 I HN 0.729 nan 8.210 nan 0.000 0.475 283 N N 5.057 123.741 118.700 -0.026 0.000 2.735 283 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 283 N C -1.529 173.988 175.510 0.012 0.000 1.083 283 N CA 0.859 53.906 53.050 -0.005 0.000 0.703 283 N CB -0.854 37.632 38.487 -0.001 0.000 1.005 283 N HN 0.565 nan 8.380 nan 0.000 0.550 284 L N -0.338 120.890 121.223 0.008 0.000 2.342 284 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 284 L C 1.522 178.419 176.870 0.045 0.000 1.008 284 L CA -0.168 54.694 54.840 0.036 0.000 0.818 284 L CB 1.769 43.843 42.059 0.024 0.000 1.296 284 L HN 0.226 nan 8.230 nan 0.000 0.427 285 S N 0.540 116.288 115.700 0.081 0.000 2.441 285 S HA 0.134 4.604 4.470 -0.000 0.000 0.224 285 S C 0.389 175.032 174.600 0.071 0.000 1.043 285 S CA 0.098 58.334 58.200 0.060 0.000 0.948 285 S CB 0.415 63.648 63.200 0.056 0.000 0.810 285 S HN 0.635 nan 8.310 nan 0.000 0.504 286 K N -0.025 120.474 120.400 0.166 0.000 2.551 286 K HA 0.668 4.988 4.320 -0.000 0.000 0.269 286 K C -2.272 174.571 176.600 0.404 0.000 0.949 286 K CA -0.515 55.912 56.287 0.235 0.000 0.849 286 K CB 2.073 34.633 32.500 0.099 0.000 1.411 286 K HN 0.273 nan 8.250 nan 0.000 0.432 287 A N 2.515 125.571 122.820 0.393 0.000 2.488 287 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 287 A C -1.740 176.094 177.584 0.416 0.000 1.044 287 A CA -0.689 51.515 52.037 0.279 0.000 0.693 287 A CB 1.535 20.600 19.000 0.109 0.000 1.272 287 A HN 0.700 nan 8.150 nan 0.000 0.402 288 E N 1.118 121.400 120.200 0.137 0.000 2.191 288 E HA 0.576 4.926 4.350 -0.000 0.000 0.263 288 E C -1.769 174.777 176.600 -0.090 0.000 0.881 288 E CA -0.119 56.381 56.400 0.166 0.000 0.757 288 E CB 1.901 31.669 29.700 0.112 0.000 1.147 288 E HN 0.501 nan 8.360 nan 0.000 0.414 289 F N 1.727 121.805 119.950 0.213 0.000 2.546 289 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 289 F C 0.192 176.037 175.800 0.075 0.000 1.076 289 F CA -0.916 57.175 58.000 0.152 0.000 0.928 289 F CB 1.665 40.767 39.000 0.169 0.000 1.189 289 F HN -0.011 nan 8.300 nan 0.000 0.465 290 K N 3.732 124.253 120.400 0.203 0.000 2.559 290 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 290 K C -1.227 175.320 176.600 -0.088 0.000 0.958 290 K CA -0.452 55.776 56.287 -0.098 0.000 0.901 290 K CB 2.423 34.761 32.500 -0.270 0.000 1.124 290 K HN 0.573 nan 8.250 nan 0.000 0.437 291 I N 3.322 123.832 120.570 -0.099 0.000 2.396 291 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 291 I C -0.120 175.943 176.117 -0.091 0.000 0.999 291 I CA -0.071 61.211 61.300 -0.031 0.000 1.310 291 I CB 0.502 38.506 38.000 0.007 0.000 1.404 291 I HN 0.363 nan 8.210 nan 0.000 0.496 292 K N 7.260 127.622 120.400 -0.064 0.000 2.616 292 K HA 0.545 4.865 4.320 -0.000 0.000 0.241 292 K C -1.040 175.457 176.600 -0.172 0.000 0.961 292 K CA -0.752 55.513 56.287 -0.037 0.000 0.942 292 K CB 1.160 33.724 32.500 0.108 0.000 1.153 292 K HN 0.467 nan 8.250 nan 0.000 0.452 293 R N 2.038 122.631 120.500 0.154 0.000 2.428 293 R HA 0.276 4.616 4.340 -0.000 0.000 0.294 293 R C -0.408 176.219 176.300 0.545 0.000 1.000 293 R CA -0.840 55.444 56.100 0.307 0.000 0.960 293 R CB 1.689 32.123 30.300 0.223 0.000 1.076 293 R HN 0.483 nan 8.270 nan 0.000 0.475 294 K N 1.003 121.777 120.400 0.624 0.000 2.118 294 K HA 0.493 4.812 4.320 -0.000 0.000 0.264 294 K C -1.089 175.692 176.600 0.301 0.000 1.000 294 K CA -0.305 56.262 56.287 0.466 0.000 0.929 294 K CB 1.338 33.934 32.500 0.161 0.000 1.021 294 K HN 0.694 nan 8.250 nan 0.000 0.463 295 A N 3.162 126.156 122.820 0.289 0.000 2.414 295 A HA 0.217 4.536 4.320 -0.000 0.000 0.286 295 A C -0.106 177.631 177.584 0.255 0.000 1.073 295 A CA -0.719 51.459 52.037 0.236 0.000 0.727 295 A CB 0.927 20.053 19.000 0.209 0.000 1.215 295 A HN 0.904 nan 8.150 nan 0.000 0.430 296 D N 0.944 121.468 120.400 0.207 0.000 2.084 296 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 296 D C -0.189 176.309 176.300 0.330 0.000 0.990 296 D CA 2.063 56.185 54.000 0.203 0.000 0.826 296 D CB 0.193 41.084 40.800 0.151 0.000 0.971 296 D HN 0.478 nan 8.370 nan 0.000 0.453 297 F N 0.666 120.736 119.950 0.201 0.000 2.529 297 F HA 0.404 4.931 4.527 -0.000 0.000 0.320 297 F C -0.629 175.251 175.800 0.133 0.000 1.118 297 F CA -0.585 57.557 58.000 0.236 0.000 0.915 297 F CB 1.522 40.607 39.000 0.141 0.000 1.161 297 F HN -0.381 nan 8.300 nan 0.000 0.445 298 V N 0.000 119.568 119.914 -0.576 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.797 62.300 -0.838 0.000 1.235 298 V CB 0.000 31.214 31.823 -1.015 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556