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 2f11_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLPVLQKESV FQSGAHAYRI PALLYLPGQQ SLLAFAEQRX XXXXXXAELI DATA SEQUENCE VLRRGDYDAP THQVQWQAQE VVAQARLDGH RSMNPCPLYD AQTGTLFLFF DATA SEQUENCE IAIPXXXXXX XXXXXXANVT RLCQVTSTDH GRTWSSPRDL TDAAIGPAYR DATA SEQUENCE EWSTFAVGPG HCLQLNDRAR SLVVPAYAYR KLXXIQRPIP SAFCFLSHDH DATA SEQUENCE GRTWARGHFV AQDTLECQVA EVETGEQRVV TLNARSHLRA RVQAQSTNDG DATA SEQUENCE LDFQESQLVK KLVEPPPQGC QGSVISFPSP RXXXXXXAQW LLYTHPTHSW DATA SEQUENCE QRADLGAYLN PRPPAPEAWS EPVLLAKGSC AYSDLQSMGT GPDGSPLFGC DATA SEQUENCE LYEANDYEEI VFLMFTLKQA FPAE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.516 174.600 -0.140 0.000 1.055 3 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 3 S CB 0.000 63.109 63.200 -0.151 0.000 0.593 4 L N -0.764 120.345 121.223 -0.189 0.000 2.468 4 L HA 0.789 5.132 4.340 0.006 0.000 0.254 4 L C -2.357 174.427 176.870 -0.143 0.000 1.171 4 L CA -1.555 53.179 54.840 -0.177 0.000 0.809 4 L CB -0.540 41.371 42.059 -0.246 0.000 1.155 4 L HN 0.563 nan 8.230 nan 0.000 0.473 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.883 176.391 177.300 -0.043 0.000 1.216 5 P CA -0.140 62.925 63.100 -0.059 0.000 0.771 5 P CB 1.384 33.061 31.700 -0.039 0.000 0.864 6 V N 0.973 120.874 119.914 -0.021 0.000 3.040 6 V HA 0.328 4.451 4.120 0.006 0.000 0.312 6 V C 1.271 177.384 176.094 0.033 0.000 1.115 6 V CA -0.864 61.452 62.300 0.027 0.000 0.998 6 V CB 1.702 33.525 31.823 0.001 0.000 1.042 6 V HN 0.358 nan 8.190 nan 0.000 0.433 7 L N 0.169 121.424 121.223 0.053 0.000 2.179 7 L HA 0.274 4.617 4.340 0.006 0.000 0.208 7 L C 1.156 178.078 176.870 0.088 0.000 1.096 7 L CA 1.241 56.114 54.840 0.055 0.000 0.779 7 L CB -0.042 42.054 42.059 0.062 0.000 0.922 7 L HN 0.908 nan 8.230 nan 0.000 0.443 8 Q N -0.128 119.708 119.800 0.059 0.000 2.391 8 Q HA 0.353 4.696 4.340 0.006 0.000 0.279 8 Q C -1.442 174.565 176.000 0.011 0.000 1.028 8 Q CA -0.687 55.163 55.803 0.079 0.000 0.836 8 Q CB 2.433 31.277 28.738 0.176 0.000 1.414 8 Q HN -0.071 nan 8.270 nan 0.000 0.397 9 K N 2.672 123.106 120.400 0.056 0.000 2.731 9 K HA 0.280 4.603 4.320 0.006 0.000 0.257 9 K C -1.969 174.670 176.600 0.065 0.000 1.032 9 K CA -0.129 56.178 56.287 0.033 0.000 0.983 9 K CB 1.034 33.548 32.500 0.024 0.000 1.248 9 K HN 0.692 nan 8.250 nan 0.000 0.484 10 E N 1.479 121.729 120.200 0.084 0.000 2.392 10 E HA 0.360 4.713 4.350 0.006 0.000 0.279 10 E C -1.307 175.278 176.600 -0.025 0.000 0.964 10 E CA -1.042 55.392 56.400 0.056 0.000 0.777 10 E CB 1.501 31.274 29.700 0.121 0.000 1.249 10 E HN 0.357 nan 8.360 nan 0.000 0.449 11 S N 0.666 116.316 115.700 -0.083 0.000 2.537 11 S HA 0.340 4.813 4.470 0.006 0.000 0.275 11 S C 0.885 175.333 174.600 -0.255 0.000 1.272 11 S CA -0.176 57.932 58.200 -0.154 0.000 1.050 11 S CB 1.354 64.484 63.200 -0.116 0.000 0.961 11 S HN 0.935 nan 8.310 nan 0.000 0.496 12 V N -1.198 118.478 119.914 -0.398 0.000 3.645 12 V HA 0.557 4.680 4.120 0.006 0.000 0.275 12 V C -0.516 175.025 176.094 -0.920 0.000 1.356 12 V CA -0.127 61.731 62.300 -0.736 0.000 1.051 12 V CB -0.874 30.253 31.823 -1.160 0.000 0.828 12 V HN 0.666 nan 8.190 nan 0.000 0.441 13 F N 0.738 120.467 119.950 -0.367 0.000 2.569 13 F HA 0.799 5.330 4.527 0.005 0.000 0.312 13 F C -0.270 175.347 175.800 -0.305 0.000 1.109 13 F CA -0.675 57.031 58.000 -0.490 0.000 0.919 13 F CB 2.252 40.969 39.000 -0.471 0.000 1.211 13 F HN -0.012 nan 8.300 nan 0.000 0.446 14 Q N 1.364 121.104 119.800 -0.100 0.000 2.289 14 Q HA 0.471 4.814 4.340 0.006 0.000 0.270 14 Q C -1.157 174.997 176.000 0.257 0.000 1.038 14 Q CA -0.620 55.224 55.803 0.067 0.000 0.812 14 Q CB 2.156 30.894 28.738 0.000 0.000 1.300 14 Q HN 0.693 nan 8.270 nan 0.000 0.427 15 S N 1.253 117.106 115.700 0.255 0.000 2.549 15 S HA 0.473 4.946 4.470 0.006 0.000 0.286 15 S C 0.223 174.927 174.600 0.173 0.000 1.314 15 S CA 0.606 58.951 58.200 0.242 0.000 1.062 15 S CB 0.954 64.237 63.200 0.139 0.000 0.865 15 S HN 0.832 nan 8.310 nan 0.000 0.498 16 G N 1.302 110.204 108.800 0.170 0.000 3.504 16 G HA2 0.430 4.394 3.960 0.006 0.000 0.157 16 G HA3 0.430 4.394 3.960 0.006 0.000 0.157 16 G C 0.846 175.782 174.900 0.059 0.000 1.245 16 G CA 0.203 45.369 45.100 0.110 0.000 1.410 16 G HN 0.701 nan 8.290 nan 0.000 0.731 17 A N -0.428 122.436 122.820 0.074 0.000 1.898 17 A HA 0.257 4.580 4.320 0.006 0.000 0.216 17 A C 1.166 178.607 177.584 -0.237 0.000 1.181 17 A CA 1.190 53.192 52.037 -0.058 0.000 0.620 17 A CB -0.615 18.393 19.000 0.015 0.000 0.819 17 A HN 0.525 nan 8.150 nan 0.000 0.442 18 H N -2.336 116.726 119.070 -0.014 0.000 2.812 18 H HA 0.662 5.222 4.556 0.006 0.000 0.355 18 H C -0.517 174.660 175.328 -0.253 0.000 1.207 18 H CA -0.286 55.651 56.048 -0.184 0.000 1.217 18 H CB 1.741 31.298 29.762 -0.342 0.000 1.874 18 H HN 0.325 nan 8.280 nan 0.000 0.581 19 A N 1.045 123.712 122.820 -0.255 0.000 2.340 19 A HA 0.589 4.912 4.320 0.006 0.000 0.331 19 A C -1.666 175.614 177.584 -0.507 0.000 1.140 19 A CA -0.534 51.377 52.037 -0.211 0.000 0.801 19 A CB 0.660 19.595 19.000 -0.108 0.000 1.234 19 A HN 0.542 nan 8.150 nan 0.000 0.469 20 Y N 0.949 121.240 120.300 -0.015 0.000 2.341 20 Y HA 0.706 5.260 4.550 0.005 0.000 0.338 20 Y C 0.640 176.474 175.900 -0.110 0.000 0.965 20 Y CA -0.331 57.705 58.100 -0.107 0.000 1.108 20 Y CB 1.867 40.248 38.460 -0.132 0.000 1.180 20 Y HN 0.730 nan 8.280 nan 0.000 0.458 21 R N 2.326 122.790 120.500 -0.059 0.000 2.764 21 R HA 0.544 4.887 4.340 0.006 0.000 0.270 21 R C -1.483 174.755 176.300 -0.103 0.000 1.014 21 R CA -1.075 54.973 56.100 -0.086 0.000 0.904 21 R CB 2.178 32.369 30.300 -0.182 0.000 1.236 21 R HN 0.652 nan 8.270 nan 0.000 0.466 22 I N 0.215 120.730 120.570 -0.091 0.000 6.907 22 I HA -0.138 4.036 4.170 0.006 0.000 0.126 22 I C -2.334 173.831 176.117 0.080 0.000 1.831 22 I CA -0.226 61.078 61.300 0.007 0.000 2.040 22 I CB -2.009 35.982 38.000 -0.014 0.000 3.562 22 I HN 0.515 nan 8.210 nan 0.000 0.170 23 P HA 0.508 nan 4.420 nan 0.000 0.274 23 P C -0.383 177.065 177.300 0.246 0.000 1.231 23 P CA -0.105 63.097 63.100 0.170 0.000 0.790 23 P CB 2.107 33.925 31.700 0.197 0.000 0.951 24 A N 2.517 125.520 122.820 0.306 0.000 2.459 24 A HA 0.593 4.917 4.320 0.006 0.000 0.296 24 A C -1.639 176.233 177.584 0.481 0.000 1.039 24 A CA -0.571 51.684 52.037 0.363 0.000 0.698 24 A CB 1.068 20.241 19.000 0.288 0.000 1.261 24 A HN 0.495 nan 8.150 nan 0.000 0.405 25 L N 2.151 123.643 121.223 0.449 0.000 2.346 25 L HA 0.914 5.258 4.340 0.006 0.000 0.274 25 L C -1.478 175.664 176.870 0.454 0.000 1.007 25 L CA -0.740 54.369 54.840 0.449 0.000 0.818 25 L CB 1.786 44.080 42.059 0.390 0.000 1.284 25 L HN 0.714 nan 8.230 nan 0.000 0.424 26 L N 4.311 125.814 121.223 0.466 0.000 2.436 26 L HA 0.484 4.827 4.340 0.006 0.000 0.268 26 L C -1.813 175.281 176.870 0.373 0.000 0.974 26 L CA -0.324 54.781 54.840 0.442 0.000 0.826 26 L CB 1.776 44.153 42.059 0.531 0.000 1.291 26 L HN 0.590 nan 8.230 nan 0.000 0.406 27 Y N 5.029 125.450 120.300 0.202 0.000 2.331 27 Y HA 0.614 5.168 4.550 0.006 0.000 0.338 27 Y C -1.015 174.933 175.900 0.079 0.000 0.992 27 Y CA -0.878 57.292 58.100 0.116 0.000 1.121 27 Y CB 1.184 39.701 38.460 0.094 0.000 1.184 27 Y HN 0.493 nan 8.280 nan 0.000 0.469 28 L N 9.993 130.831 121.223 -0.641 0.000 2.314 28 L HA 0.302 4.645 4.340 0.006 0.000 0.275 28 L C -1.488 174.825 176.870 -0.927 0.000 1.068 28 L CA -1.715 52.750 54.840 -0.625 0.000 0.894 28 L CB 0.791 42.577 42.059 -0.454 0.000 1.275 28 L HN 0.563 nan 8.230 nan 0.000 0.432 29 P HA -0.252 nan 4.420 nan 0.000 0.216 29 P C 1.469 178.618 177.300 -0.251 0.000 1.167 29 P CA 2.013 64.898 63.100 -0.357 0.000 0.914 29 P CB 0.238 31.956 31.700 0.029 0.000 0.793 30 G N -0.382 108.277 108.800 -0.235 0.000 2.498 30 G HA2 -0.196 3.768 3.960 0.006 0.000 0.219 30 G HA3 -0.196 3.768 3.960 0.006 0.000 0.219 30 G C 1.376 176.143 174.900 -0.221 0.000 1.119 30 G CA 0.494 45.492 45.100 -0.171 0.000 0.766 30 G HN 0.345 nan 8.290 nan 0.000 0.552 31 Q N -0.350 119.249 119.800 -0.335 0.000 2.282 31 Q HA 0.131 4.474 4.340 0.006 0.000 0.206 31 Q C 0.564 176.420 176.000 -0.240 0.000 0.878 31 Q CA 0.036 55.644 55.803 -0.324 0.000 0.944 31 Q CB 0.170 28.630 28.738 -0.463 0.000 1.100 31 Q HN 0.672 nan 8.270 nan 0.000 0.509 32 Q N 0.829 120.509 119.800 -0.200 0.000 2.461 32 Q HA -0.186 4.158 4.340 0.006 0.000 0.273 32 Q C -0.371 175.638 176.000 0.015 0.000 1.163 32 Q CA 0.910 56.717 55.803 0.005 0.000 0.929 32 Q CB -2.050 26.704 28.738 0.026 0.000 1.334 32 Q HN 0.506 nan 8.270 nan 0.000 0.499 33 S N -1.322 114.259 115.700 -0.198 0.000 2.661 33 S HA 0.882 5.355 4.470 0.006 0.000 0.285 33 S C -0.553 173.964 174.600 -0.138 0.000 1.138 33 S CA -1.161 56.953 58.200 -0.143 0.000 0.855 33 S CB 2.238 65.318 63.200 -0.200 0.000 1.136 33 S HN 0.217 nan 8.310 nan 0.000 0.484 34 L N 0.680 121.839 121.223 -0.107 0.000 2.341 34 L HA 0.638 4.981 4.340 0.006 0.000 0.267 34 L C -1.087 175.806 176.870 0.038 0.000 1.009 34 L CA -0.919 53.935 54.840 0.023 0.000 0.819 34 L CB 1.721 43.819 42.059 0.065 0.000 1.323 34 L HN 0.565 nan 8.230 nan 0.000 0.425 35 L N 2.108 123.420 121.223 0.149 0.000 2.333 35 L HA 0.725 5.069 4.340 0.006 0.000 0.280 35 L C -0.310 176.617 176.870 0.094 0.000 1.004 35 L CA -0.548 54.325 54.840 0.056 0.000 0.820 35 L CB 1.855 43.948 42.059 0.056 0.000 1.247 35 L HN 0.678 nan 8.230 nan 0.000 0.416 36 A N 4.239 127.070 122.820 0.018 0.000 2.273 36 A HA 0.794 5.117 4.320 0.006 0.000 0.315 36 A C -1.008 176.603 177.584 0.044 0.000 1.256 36 A CA -0.298 51.808 52.037 0.115 0.000 0.851 36 A CB 0.293 19.274 19.000 -0.031 0.000 1.172 36 A HN 0.524 nan 8.150 nan 0.000 0.508 37 F N 1.479 121.582 119.950 0.256 0.000 2.483 37 F HA 0.817 5.347 4.527 0.005 0.000 0.329 37 F C 0.666 176.436 175.800 -0.051 0.000 1.064 37 F CA -0.116 57.966 58.000 0.136 0.000 0.986 37 F CB 2.265 41.319 39.000 0.089 0.000 1.218 37 F HN 0.765 nan 8.300 nan 0.000 0.484 38 A N 0.624 123.409 122.820 -0.058 0.000 2.601 38 A HA 0.559 4.883 4.320 0.006 0.000 0.291 38 A C -1.562 175.908 177.584 -0.189 0.000 1.075 38 A CA -0.940 50.911 52.037 -0.309 0.000 0.671 38 A CB 1.187 19.554 19.000 -1.054 0.000 1.277 38 A HN 0.711 nan 8.150 nan 0.000 0.417 39 E N 0.938 121.044 120.200 -0.156 0.000 2.259 39 E HA 0.318 4.672 4.350 0.006 0.000 0.281 39 E C -0.569 175.913 176.600 -0.197 0.000 1.027 39 E CA -0.303 56.013 56.400 -0.140 0.000 0.838 39 E CB 1.381 31.009 29.700 -0.121 0.000 1.066 39 E HN 0.510 nan 8.360 nan 0.000 0.401 40 Q N 4.254 123.921 119.800 -0.221 0.000 2.340 40 Q HA 0.236 4.580 4.340 0.006 0.000 0.259 40 Q C -0.657 175.160 176.000 -0.305 0.000 0.964 40 Q CA -0.393 55.160 55.803 -0.416 0.000 0.900 40 Q CB 0.718 29.247 28.738 -0.349 0.000 1.228 40 Q HN 0.436 nan 8.270 nan 0.000 0.449 50 E N 1.686 121.870 120.200 -0.026 0.000 2.281 50 E HA 0.717 5.071 4.350 0.006 0.000 0.266 50 E C -1.387 175.172 176.600 -0.068 0.000 0.893 50 E CA -0.435 55.933 56.400 -0.054 0.000 0.798 50 E CB 1.162 30.834 29.700 -0.048 0.000 1.245 50 E HN 0.570 nan 8.360 nan 0.000 0.410 51 L N 3.429 124.587 121.223 -0.108 0.000 2.277 51 L HA 0.634 4.978 4.340 0.006 0.000 0.254 51 L C -0.318 176.464 176.870 -0.147 0.000 1.044 51 L CA -1.334 53.428 54.840 -0.129 0.000 0.842 51 L CB 1.778 43.762 42.059 -0.125 0.000 1.422 51 L HN 0.530 nan 8.230 nan 0.000 0.422 52 I N 1.612 122.075 120.570 -0.179 0.000 2.359 52 I HA 0.386 4.559 4.170 0.006 0.000 0.294 52 I C -0.189 175.884 176.117 -0.073 0.000 0.987 52 I CA -0.787 60.428 61.300 -0.143 0.000 1.225 52 I CB 1.835 39.700 38.000 -0.225 0.000 1.366 52 I HN 0.269 nan 8.210 nan 0.000 0.466 53 V N 4.669 124.585 119.914 0.004 0.000 3.093 53 V HA 0.731 4.854 4.120 0.006 0.000 0.320 53 V C -0.715 175.474 176.094 0.159 0.000 1.093 53 V CA -0.801 61.555 62.300 0.093 0.000 1.016 53 V CB 2.070 34.018 31.823 0.209 0.000 1.096 53 V HN 0.584 nan 8.190 nan 0.000 0.452 54 L N 1.341 122.655 121.223 0.153 0.000 2.434 54 L HA 0.796 5.139 4.340 0.006 0.000 0.260 54 L C -0.825 176.064 176.870 0.033 0.000 0.983 54 L CA -0.476 54.378 54.840 0.023 0.000 0.820 54 L CB 2.240 44.252 42.059 -0.078 0.000 1.361 54 L HN 0.818 nan 8.230 nan 0.000 0.410 55 R N 3.272 123.748 120.500 -0.040 0.000 2.533 55 R HA 0.450 4.793 4.340 0.006 0.000 0.288 55 R C -1.253 175.122 176.300 0.125 0.000 1.039 55 R CA -0.788 55.302 56.100 -0.017 0.000 0.909 55 R CB 2.472 32.626 30.300 -0.243 0.000 1.195 55 R HN 0.693 nan 8.270 nan 0.000 0.438 56 R N 1.058 121.622 120.500 0.107 0.000 2.407 56 R HA 0.536 4.879 4.340 0.006 0.000 0.303 56 R C -0.568 175.695 176.300 -0.061 0.000 0.981 56 R CA -0.341 55.781 56.100 0.036 0.000 0.905 56 R CB 1.576 31.862 30.300 -0.023 0.000 1.099 56 R HN 0.765 nan 8.270 nan 0.000 0.459 57 G N 3.136 111.694 108.800 -0.403 0.000 2.609 57 G HA2 0.245 4.208 3.960 0.006 0.000 0.308 57 G HA3 0.245 4.208 3.960 0.006 0.000 0.308 57 G C -1.196 173.355 174.900 -0.582 0.000 1.369 57 G CA -0.584 43.961 45.100 -0.924 0.000 0.958 57 G HN 0.621 nan 8.290 nan 0.000 0.499 58 D N 1.009 121.161 120.400 -0.414 0.000 2.249 58 D HA 0.169 4.812 4.640 0.006 0.000 0.246 58 D C -0.919 175.276 176.300 -0.175 0.000 1.114 58 D CA 0.021 53.877 54.000 -0.239 0.000 0.854 58 D CB 2.313 43.001 40.800 -0.187 0.000 1.132 58 D HN 0.334 nan 8.370 nan 0.000 0.461 59 Y N 1.734 121.919 120.300 -0.192 0.000 2.326 59 Y HA 0.232 4.786 4.550 0.005 0.000 0.337 59 Y C -0.957 174.899 175.900 -0.074 0.000 1.023 59 Y CA -0.999 57.032 58.100 -0.115 0.000 1.143 59 Y CB 0.784 39.230 38.460 -0.022 0.000 1.183 59 Y HN 0.176 nan 8.280 nan 0.000 0.485 60 D N 5.343 125.369 120.400 -0.622 0.000 2.453 60 D HA 0.473 5.116 4.640 0.006 0.000 0.238 60 D C 0.562 176.358 176.300 -0.840 0.000 1.088 60 D CA -0.155 53.464 54.000 -0.636 0.000 0.854 60 D CB 1.738 42.359 40.800 -0.299 0.000 1.076 60 D HN 0.708 nan 8.370 nan 0.000 0.533 61 A N 4.201 126.429 122.820 -0.986 0.000 1.883 61 A HA -0.077 4.246 4.320 0.006 0.000 0.217 61 A C -0.291 177.121 177.584 -0.287 0.000 1.186 61 A CA 1.269 53.014 52.037 -0.487 0.000 0.624 61 A CB -1.181 17.685 19.000 -0.223 0.000 0.822 61 A HN 0.440 nan 8.150 nan 0.000 0.444 62 P HA -0.154 nan 4.420 nan 0.000 0.217 62 P C 1.265 178.278 177.300 -0.478 0.000 1.151 62 P CA 2.166 65.079 63.100 -0.312 0.000 0.849 62 P CB -0.227 31.349 31.700 -0.208 0.000 0.787 63 T N -6.152 108.179 114.554 -0.372 0.000 3.105 63 T HA 0.074 4.428 4.350 0.006 0.000 0.253 63 T C 0.223 174.822 174.700 -0.168 0.000 1.047 63 T CA -0.338 61.591 62.100 -0.285 0.000 0.944 63 T CB -0.928 67.858 68.868 -0.137 0.000 1.016 63 T HN 0.166 nan 8.240 nan 0.000 0.544 64 H N 1.769 120.867 119.070 0.046 0.000 2.655 64 H HA -0.161 4.398 4.556 0.006 0.000 0.313 64 H C 0.096 175.564 175.328 0.233 0.000 1.141 64 H CA 1.448 57.597 56.048 0.169 0.000 1.138 64 H CB -2.257 27.574 29.762 0.115 0.000 1.446 64 H HN 0.922 nan 8.280 nan 0.000 0.415 65 Q N -2.422 117.556 119.800 0.297 0.000 2.418 65 Q HA 0.734 5.078 4.340 0.006 0.000 0.282 65 Q C -1.430 174.730 176.000 0.267 0.000 1.044 65 Q CA -1.089 54.883 55.803 0.282 0.000 0.813 65 Q CB 2.309 31.144 28.738 0.161 0.000 1.428 65 Q HN 0.020 nan 8.270 nan 0.000 0.402 66 V N 1.866 121.912 119.914 0.220 0.000 2.435 66 V HA 0.315 4.439 4.120 0.006 0.000 0.290 66 V C -0.605 175.328 176.094 -0.269 0.000 1.030 66 V CA -0.546 61.714 62.300 -0.067 0.000 0.881 66 V CB 1.610 33.262 31.823 -0.285 0.000 0.983 66 V HN 0.722 nan 8.190 nan 0.000 0.445 67 Q N 3.777 123.371 119.800 -0.343 0.000 2.340 67 Q HA 0.326 4.669 4.340 0.006 0.000 0.259 67 Q C -1.420 174.354 176.000 -0.377 0.000 0.964 67 Q CA -0.316 55.340 55.803 -0.246 0.000 0.900 67 Q CB 1.733 30.392 28.738 -0.131 0.000 1.228 67 Q HN 0.689 nan 8.270 nan 0.000 0.449 68 W N 2.488 123.735 121.300 -0.089 0.000 2.316 68 W HA 0.219 4.883 4.660 0.005 0.000 0.311 68 W C 0.592 177.038 176.519 -0.122 0.000 1.217 68 W CA -0.377 56.885 57.345 -0.139 0.000 1.199 68 W CB 0.736 30.082 29.460 -0.191 0.000 1.202 68 W HN 0.452 nan 8.180 nan 0.000 0.528 69 Q N 1.827 121.689 119.800 0.103 0.000 2.189 69 Q HA 0.601 4.945 4.340 0.006 0.000 0.193 69 Q C 0.152 176.165 176.000 0.021 0.000 1.034 69 Q CA -0.897 54.926 55.803 0.034 0.000 1.062 69 Q CB 0.496 29.234 28.738 0.001 0.000 1.118 69 Q HN 0.592 nan 8.270 nan 0.000 0.569 70 A N 0.869 123.688 122.820 -0.002 0.000 2.462 70 A HA 0.023 4.346 4.320 0.006 0.000 0.243 70 A C -0.090 177.477 177.584 -0.028 0.000 1.076 70 A CA -0.101 51.923 52.037 -0.021 0.000 0.773 70 A CB 0.138 19.133 19.000 -0.008 0.000 1.010 70 A HN 0.650 nan 8.150 nan 0.000 0.493 71 Q N 0.519 120.282 119.800 -0.061 0.000 2.315 71 Q HA 0.211 4.554 4.340 0.006 0.000 0.289 71 Q C -0.445 175.571 176.000 0.027 0.000 1.044 71 Q CA 0.625 56.405 55.803 -0.039 0.000 0.920 71 Q CB 0.346 29.052 28.738 -0.052 0.000 1.214 71 Q HN 0.705 nan 8.270 nan 0.000 0.392 72 E N 2.016 122.251 120.200 0.058 0.000 2.343 72 E HA 0.460 4.813 4.350 0.006 0.000 0.270 72 E C -1.788 174.855 176.600 0.071 0.000 0.895 72 E CA -0.734 55.706 56.400 0.066 0.000 0.767 72 E CB 2.125 31.872 29.700 0.077 0.000 1.248 72 E HN 0.435 nan 8.360 nan 0.000 0.440 73 V N 2.800 122.742 119.914 0.047 0.000 2.472 73 V HA 0.273 4.396 4.120 0.006 0.000 0.290 73 V C -0.245 175.840 176.094 -0.014 0.000 1.037 73 V CA -0.817 61.487 62.300 0.007 0.000 0.908 73 V CB 1.716 33.529 31.823 -0.016 0.000 0.985 73 V HN 0.563 nan 8.190 nan 0.000 0.454 74 V N 4.940 124.794 119.914 -0.100 0.000 2.162 74 V HA 0.167 4.290 4.120 0.006 0.000 0.255 74 V C 1.542 177.510 176.094 -0.209 0.000 1.304 74 V CA 0.499 62.660 62.300 -0.232 0.000 1.198 74 V CB -0.278 31.243 31.823 -0.503 0.000 1.333 74 V HN 1.079 nan 8.190 nan 0.000 0.493 75 A N 2.568 125.338 122.820 -0.082 0.000 1.971 75 A HA -0.253 4.070 4.320 0.006 0.000 0.222 75 A C 2.125 179.672 177.584 -0.063 0.000 1.182 75 A CA 1.792 53.798 52.037 -0.051 0.000 0.649 75 A CB -0.229 18.775 19.000 0.007 0.000 0.818 75 A HN 0.639 nan 8.150 nan 0.000 0.458 76 Q N -1.054 118.709 119.800 -0.061 0.000 2.311 76 Q HA 0.106 4.449 4.340 0.006 0.000 0.203 76 Q C 1.295 177.241 176.000 -0.091 0.000 0.954 76 Q CA 0.879 56.667 55.803 -0.025 0.000 0.885 76 Q CB -0.361 28.419 28.738 0.069 0.000 0.963 76 Q HN 0.619 nan 8.270 nan 0.000 0.471 77 A N 2.396 125.021 122.820 -0.325 0.000 3.077 77 A HA 0.251 4.574 4.320 0.006 0.000 0.255 77 A C 0.077 177.281 177.584 -0.632 0.000 1.728 77 A CA -0.187 51.414 52.037 -0.727 0.000 1.383 77 A CB -0.761 17.525 19.000 -1.190 0.000 1.097 77 A HN 0.294 nan 8.150 nan 0.000 0.634 78 R N -0.726 119.760 120.500 -0.022 0.000 2.728 78 R HA 0.669 5.012 4.340 0.006 0.000 0.274 78 R C -2.005 174.388 176.300 0.155 0.000 1.032 78 R CA -0.979 55.199 56.100 0.130 0.000 0.866 78 R CB 0.721 31.024 30.300 0.004 0.000 1.263 78 R HN 0.117 nan 8.270 nan 0.000 0.475 79 L N 1.121 122.420 121.223 0.127 0.000 2.342 79 L HA 0.441 4.784 4.340 0.006 0.000 0.271 79 L C -0.804 176.141 176.870 0.126 0.000 1.008 79 L CA -1.262 53.597 54.840 0.032 0.000 0.818 79 L CB 2.045 43.965 42.059 -0.232 0.000 1.296 79 L HN 0.635 nan 8.230 nan 0.000 0.427 80 D N 1.671 122.141 120.400 0.116 0.000 2.533 80 D HA 0.262 4.905 4.640 0.006 0.000 0.236 80 D C 1.114 177.571 176.300 0.262 0.000 1.137 80 D CA 1.355 55.441 54.000 0.142 0.000 0.867 80 D CB 0.512 41.371 40.800 0.098 0.000 1.170 80 D HN 0.816 nan 8.370 nan 0.000 0.474 81 G N 1.256 110.146 108.800 0.149 0.000 2.168 81 G HA2 -0.280 3.684 3.960 0.006 0.000 0.257 81 G HA3 -0.280 3.684 3.960 0.006 0.000 0.257 81 G C -0.153 174.719 174.900 -0.046 0.000 0.997 81 G CA 0.384 45.518 45.100 0.057 0.000 0.708 81 G HN 0.683 nan 8.290 nan 0.000 0.520 82 H N -0.892 118.193 119.070 0.025 0.000 2.747 82 H HA 0.709 5.268 4.556 0.006 0.000 0.371 82 H C 0.510 175.855 175.328 0.028 0.000 1.161 82 H CA -0.816 55.249 56.048 0.029 0.000 1.167 82 H CB 1.001 30.790 29.762 0.044 0.000 1.732 82 H HN 0.304 nan 8.280 nan 0.000 0.544 83 R N 1.107 121.684 120.500 0.127 0.000 2.486 83 R HA 0.590 4.933 4.340 0.006 0.000 0.286 83 R C -0.616 175.745 176.300 0.102 0.000 0.999 83 R CA -0.752 55.389 56.100 0.069 0.000 0.993 83 R CB 1.434 31.745 30.300 0.018 0.000 1.084 83 R HN 0.476 nan 8.270 nan 0.000 0.487 84 S N 2.408 118.147 115.700 0.065 0.000 2.509 84 S HA 0.611 5.085 4.470 0.006 0.000 0.297 84 S C -0.244 174.386 174.600 0.050 0.000 1.118 84 S CA -0.671 57.594 58.200 0.109 0.000 1.074 84 S CB 1.216 64.404 63.200 -0.019 0.000 1.038 84 S HN 0.419 nan 8.310 nan 0.000 0.498 85 M N 1.567 121.228 119.600 0.102 0.000 2.683 85 M HA 0.467 4.950 4.480 0.006 0.000 0.274 85 M C -0.945 175.407 176.300 0.086 0.000 1.272 85 M CA -0.933 54.396 55.300 0.049 0.000 0.833 85 M CB 1.102 33.715 32.600 0.022 0.000 1.708 85 M HN 0.484 nan 8.290 nan 0.000 0.463 86 N N 0.160 118.901 118.700 0.067 0.000 2.671 86 N HA -0.101 4.642 4.740 0.006 0.000 0.261 86 N C -2.662 172.912 175.510 0.108 0.000 1.053 86 N CA 0.380 53.489 53.050 0.098 0.000 0.732 86 N CB -1.382 37.165 38.487 0.100 0.000 0.887 86 N HN 0.365 nan 8.380 nan 0.000 0.546 87 P HA 0.083 nan 4.420 nan 0.000 0.266 87 P C -0.427 176.885 177.300 0.021 0.000 1.215 87 P CA 0.104 63.199 63.100 -0.009 0.000 0.763 87 P CB 0.549 32.192 31.700 -0.095 0.000 0.806 88 C N 7.132 126.472 119.300 0.068 0.000 2.362 88 C HA 0.381 4.844 4.460 0.006 0.000 0.309 88 C C -1.850 173.259 174.990 0.199 0.000 1.110 88 C CA -1.723 57.387 59.018 0.153 0.000 1.485 88 C CB 1.071 28.937 27.740 0.210 0.000 1.949 88 C HN 0.501 nan 8.230 nan 0.000 0.419 89 P HA 0.648 nan 4.420 nan 0.000 0.279 89 P C -1.084 176.448 177.300 0.386 0.000 1.252 89 P CA -0.295 62.907 63.100 0.170 0.000 0.811 89 P CB 2.069 33.812 31.700 0.071 0.000 1.035 90 L N 2.103 123.606 121.223 0.468 0.000 2.643 90 L HA 0.462 4.806 4.340 0.006 0.000 0.256 90 L C -2.093 175.122 176.870 0.576 0.000 0.931 90 L CA -0.927 54.217 54.840 0.507 0.000 0.895 90 L CB 1.679 44.037 42.059 0.499 0.000 1.430 90 L HN 0.357 nan 8.230 nan 0.000 0.419 91 Y N 3.734 124.272 120.300 0.396 0.000 2.328 91 Y HA 0.535 5.088 4.550 0.005 0.000 0.337 91 Y C -0.674 175.433 175.900 0.345 0.000 0.966 91 Y CA -0.780 57.529 58.100 0.349 0.000 1.136 91 Y CB 1.160 39.776 38.460 0.260 0.000 1.170 91 Y HN 0.721 nan 8.280 nan 0.000 0.470 92 D N 5.131 125.331 120.400 -0.332 0.000 2.352 92 D HA 0.215 4.858 4.640 0.006 0.000 0.245 92 D C 0.693 176.433 176.300 -0.933 0.000 1.224 92 D CA 0.477 54.289 54.000 -0.314 0.000 0.879 92 D CB 1.590 42.512 40.800 0.203 0.000 1.057 92 D HN 0.872 nan 8.370 nan 0.000 0.491 93 A N 3.997 126.377 122.820 -0.734 0.000 2.067 93 A HA -0.161 4.163 4.320 0.006 0.000 0.219 93 A C 1.846 179.421 177.584 -0.015 0.000 1.158 93 A CA 0.976 52.809 52.037 -0.340 0.000 0.661 93 A CB -0.186 18.840 19.000 0.044 0.000 0.801 93 A HN 0.688 nan 8.150 nan 0.000 0.452 94 Q N -0.754 119.050 119.800 0.007 0.000 2.398 94 Q HA -0.065 4.278 4.340 0.006 0.000 0.204 94 Q C 1.790 177.804 176.000 0.024 0.000 0.932 94 Q CA 1.485 57.326 55.803 0.064 0.000 0.916 94 Q CB 0.141 28.963 28.738 0.140 0.000 1.024 94 Q HN 0.800 nan 8.270 nan 0.000 0.504 95 T N -5.859 108.708 114.554 0.021 0.000 3.026 95 T HA 0.289 4.643 4.350 0.006 0.000 0.245 95 T C 1.220 175.956 174.700 0.060 0.000 1.004 95 T CA 0.687 62.793 62.100 0.009 0.000 1.069 95 T CB 0.717 69.591 68.868 0.010 0.000 1.005 95 T HN 0.274 nan 8.240 nan 0.000 0.472 96 G N 1.266 110.146 108.800 0.133 0.000 2.131 96 G HA2 -0.169 3.794 3.960 0.006 0.000 0.223 96 G HA3 -0.169 3.794 3.960 0.006 0.000 0.223 96 G C 0.033 175.060 174.900 0.212 0.000 0.990 96 G CA 0.077 45.382 45.100 0.341 0.000 0.671 96 G HN 0.770 nan 8.290 nan 0.000 0.521 97 T N 0.832 115.447 114.554 0.101 0.000 2.799 97 T HA 0.564 4.917 4.350 0.006 0.000 0.286 97 T C -0.074 174.631 174.700 0.008 0.000 0.973 97 T CA -0.305 61.761 62.100 -0.056 0.000 1.035 97 T CB 2.011 70.754 68.868 -0.208 0.000 0.932 97 T HN 0.643 nan 8.240 nan 0.000 0.469 98 L N 4.612 125.801 121.223 -0.057 0.000 2.264 98 L HA 0.622 4.966 4.340 0.006 0.000 0.289 98 L C -1.417 175.475 176.870 0.036 0.000 1.044 98 L CA -0.451 54.461 54.840 0.121 0.000 0.807 98 L CB -0.152 41.959 42.059 0.086 0.000 1.192 98 L HN 0.485 nan 8.230 nan 0.000 0.425 99 F N 5.681 125.775 119.950 0.241 0.000 2.422 99 F HA 0.584 5.114 4.527 0.006 0.000 0.333 99 F C -0.283 175.512 175.800 -0.008 0.000 1.095 99 F CA -0.590 57.441 58.000 0.052 0.000 1.038 99 F CB 1.758 40.723 39.000 -0.058 0.000 1.156 99 F HN 0.352 nan 8.300 nan 0.000 0.483 100 L N 4.869 126.081 121.223 -0.018 0.000 2.485 100 L HA 0.531 4.874 4.340 0.006 0.000 0.260 100 L C -1.611 175.165 176.870 -0.156 0.000 0.998 100 L CA -0.487 54.269 54.840 -0.141 0.000 0.883 100 L CB -0.076 41.774 42.059 -0.347 0.000 1.196 100 L HN 0.319 nan 8.230 nan 0.000 0.443 101 F N 5.350 125.388 119.950 0.148 0.000 2.389 101 F HA 0.694 5.225 4.527 0.006 0.000 0.337 101 F C 0.298 176.207 175.800 0.181 0.000 1.112 101 F CA 0.029 58.073 58.000 0.072 0.000 1.192 101 F CB 0.929 39.890 39.000 -0.065 0.000 1.185 101 F HN 0.472 nan 8.300 nan 0.000 0.552 102 F N 0.259 120.242 119.950 0.055 0.000 2.817 102 F HA 0.712 5.242 4.527 0.005 0.000 0.317 102 F C -2.051 173.739 175.800 -0.016 0.000 1.168 102 F CA -1.510 56.485 58.000 -0.009 0.000 0.911 102 F CB 0.935 39.890 39.000 -0.075 0.000 1.337 102 F HN 0.041 nan 8.300 nan 0.000 0.464 103 I N 2.106 122.740 120.570 0.108 0.000 2.441 103 I HA 0.686 4.860 4.170 0.006 0.000 0.295 103 I C -0.372 175.785 176.117 0.066 0.000 0.994 103 I CA -1.080 60.190 61.300 -0.050 0.000 1.144 103 I CB 1.259 39.192 38.000 -0.112 0.000 1.314 103 I HN 0.915 nan 8.210 nan 0.000 0.445 104 A N 7.848 130.663 122.820 -0.008 0.000 2.330 104 A HA 0.861 5.184 4.320 0.006 0.000 0.313 104 A C -0.708 176.968 177.584 0.153 0.000 1.124 104 A CA -0.446 51.652 52.037 0.101 0.000 0.774 104 A CB 0.974 19.986 19.000 0.020 0.000 1.198 104 A HN 0.602 nan 8.150 nan 0.000 0.465 105 I N 3.144 123.833 120.570 0.198 0.000 2.545 105 I HA 0.353 4.526 4.170 0.006 0.000 0.292 105 I C -2.330 173.819 176.117 0.053 0.000 1.040 105 I CA -2.363 59.034 61.300 0.160 0.000 1.068 105 I CB 2.701 40.726 38.000 0.041 0.000 1.251 105 I HN 0.426 nan 8.210 nan 0.000 0.424 120 N N 1.481 120.224 118.700 0.071 0.000 2.475 120 N HA 0.341 5.085 4.740 0.006 0.000 0.267 120 N C 0.712 176.345 175.510 0.205 0.000 1.169 120 N CA 0.907 53.992 53.050 0.059 0.000 0.947 120 N CB 1.405 39.761 38.487 -0.218 0.000 1.061 120 N HN 1.247 nan 8.380 nan 0.000 0.466 121 V N -0.242 119.798 119.914 0.210 0.000 3.329 121 V HA 0.313 4.436 4.120 0.006 0.000 0.317 121 V C 0.286 176.536 176.094 0.261 0.000 1.495 121 V CA -0.444 62.006 62.300 0.250 0.000 1.105 121 V CB -0.269 31.642 31.823 0.146 0.000 0.985 121 V HN 0.410 nan 8.190 nan 0.000 0.475 122 T N 3.880 118.592 114.554 0.263 0.000 2.897 122 T HA 0.556 4.910 4.350 0.006 0.000 0.294 122 T C -0.045 174.833 174.700 0.297 0.000 1.004 122 T CA -0.147 62.029 62.100 0.128 0.000 1.106 122 T CB 0.831 69.577 68.868 -0.205 0.000 0.949 122 T HN 0.526 nan 8.240 nan 0.000 0.520 123 R N 1.806 122.375 120.500 0.115 0.000 2.670 123 R HA 0.551 4.895 4.340 0.006 0.000 0.289 123 R C -1.250 175.081 176.300 0.051 0.000 0.965 123 R CA -1.092 55.083 56.100 0.126 0.000 0.899 123 R CB 1.711 31.987 30.300 -0.040 0.000 1.173 123 R HN 0.355 nan 8.270 nan 0.000 0.456 124 L N 2.155 123.457 121.223 0.133 0.000 2.275 124 L HA 0.447 4.790 4.340 0.006 0.000 0.288 124 L C -0.955 175.757 176.870 -0.263 0.000 1.046 124 L CA -0.045 54.779 54.840 -0.026 0.000 0.805 124 L CB 1.000 43.042 42.059 -0.029 0.000 1.193 124 L HN 0.744 nan 8.230 nan 0.000 0.426 125 C N 3.118 122.126 119.300 -0.486 0.000 3.213 125 C HA 0.920 5.383 4.460 0.006 0.000 0.319 125 C C -0.696 173.989 174.990 -0.508 0.000 1.386 125 C CA -0.735 57.914 59.018 -0.614 0.000 1.494 125 C CB 2.006 29.096 27.740 -1.083 0.000 1.905 125 C HN 0.893 nan 8.230 nan 0.000 0.456 126 Q N 0.031 119.662 119.800 -0.282 0.000 2.472 126 Q HA 0.782 5.125 4.340 0.006 0.000 0.281 126 Q C -1.625 174.430 176.000 0.091 0.000 0.997 126 Q CA -0.698 55.038 55.803 -0.112 0.000 0.828 126 Q CB 1.634 30.278 28.738 -0.156 0.000 1.443 126 Q HN 0.978 nan 8.270 nan 0.000 0.390 127 V N -1.494 118.503 119.914 0.139 0.000 2.925 127 V HA 0.949 5.072 4.120 0.006 0.000 0.311 127 V C -0.495 175.764 176.094 0.275 0.000 1.104 127 V CA -0.020 62.406 62.300 0.211 0.000 0.954 127 V CB 1.519 33.455 31.823 0.189 0.000 1.022 127 V HN 1.073 nan 8.190 nan 0.000 0.427 128 T N -0.228 114.474 114.554 0.247 0.000 2.924 128 T HA 0.820 5.173 4.350 0.006 0.000 0.291 128 T C -0.342 174.354 174.700 -0.006 0.000 1.045 128 T CA -0.439 61.702 62.100 0.069 0.000 1.015 128 T CB 1.770 70.496 68.868 -0.237 0.000 1.103 128 T HN 1.430 nan 8.240 nan 0.000 0.496 129 S N 0.075 115.591 115.700 -0.307 0.000 2.547 129 S HA 0.568 5.041 4.470 0.006 0.000 0.281 129 S C 0.603 174.969 174.600 -0.390 0.000 1.118 129 S CA -0.217 57.650 58.200 -0.555 0.000 0.947 129 S CB 1.449 63.889 63.200 -1.266 0.000 1.053 129 S HN 1.091 nan 8.310 nan 0.000 0.482 130 T N -0.206 114.148 114.554 -0.334 0.000 3.044 130 T HA 0.220 4.573 4.350 0.006 0.000 0.260 130 T C 0.154 174.622 174.700 -0.386 0.000 1.019 130 T CA 0.120 62.048 62.100 -0.286 0.000 0.921 130 T CB -0.225 68.525 68.868 -0.197 0.000 1.053 130 T HN 0.614 nan 8.240 nan 0.000 0.533 131 D N 0.585 120.730 120.400 -0.425 0.000 2.593 131 D HA 0.077 4.720 4.640 0.006 0.000 0.241 131 D C 0.138 176.205 176.300 -0.390 0.000 1.257 131 D CA -0.725 53.017 54.000 -0.430 0.000 0.828 131 D CB -0.822 39.831 40.800 -0.245 0.000 1.049 131 D HN 0.390 nan 8.370 nan 0.000 0.490 132 H N -0.505 118.441 119.070 -0.206 0.000 2.941 132 H HA -0.110 4.449 4.556 0.006 0.000 0.279 132 H C 1.415 176.622 175.328 -0.201 0.000 1.247 132 H CA 1.006 56.948 56.048 -0.178 0.000 1.129 132 H CB -1.684 27.992 29.762 -0.143 0.000 1.313 132 H HN 0.633 nan 8.280 nan 0.000 0.384 133 G N -0.590 107.993 108.800 -0.362 0.000 2.234 133 G HA2 -0.383 3.581 3.960 0.006 0.000 0.235 133 G HA3 -0.383 3.581 3.960 0.006 0.000 0.235 133 G C 1.431 176.159 174.900 -0.287 0.000 0.997 133 G CA 0.510 45.365 45.100 -0.408 0.000 0.623 133 G HN 0.504 nan 8.290 nan 0.000 0.514 134 R N 0.751 121.125 120.500 -0.210 0.000 2.083 134 R HA 0.048 4.391 4.340 0.006 0.000 0.237 134 R C 1.633 177.870 176.300 -0.104 0.000 1.137 134 R CA 1.925 57.969 56.100 -0.092 0.000 0.951 134 R CB -0.423 29.832 30.300 -0.075 0.000 0.851 134 R HN 0.689 nan 8.270 nan 0.000 0.434 135 T N -3.150 111.231 114.554 -0.287 0.000 2.916 135 T HA 0.522 4.875 4.350 0.006 0.000 0.292 135 T C -1.291 173.141 174.700 -0.446 0.000 1.064 135 T CA -0.958 61.039 62.100 -0.172 0.000 1.011 135 T CB 1.767 70.584 68.868 -0.086 0.000 1.152 135 T HN 0.192 nan 8.240 nan 0.000 0.510 136 W N 0.725 122.027 121.300 0.004 0.000 3.022 136 W HA 0.610 5.273 4.660 0.005 0.000 0.335 136 W C 0.478 176.995 176.519 -0.003 0.000 1.133 136 W CA -0.770 56.575 57.345 0.000 0.000 1.219 136 W CB 1.836 31.304 29.460 0.013 0.000 1.409 136 W HN 1.032 nan 8.180 nan 0.000 0.507 137 S N 0.729 116.558 115.700 0.215 0.000 2.606 137 S HA 0.460 4.933 4.470 0.006 0.000 0.257 137 S C 0.474 175.166 174.600 0.153 0.000 1.327 137 S CA -0.404 57.874 58.200 0.129 0.000 0.984 137 S CB 0.496 63.746 63.200 0.084 0.000 0.941 137 S HN 0.551 nan 8.310 nan 0.000 0.576 138 S N 0.995 116.758 115.700 0.105 0.000 2.603 138 S HA 0.464 4.937 4.470 0.006 0.000 0.268 138 S C -2.367 172.297 174.600 0.107 0.000 1.317 138 S CA -1.180 57.077 58.200 0.096 0.000 1.012 138 S CB -0.135 63.105 63.200 0.068 0.000 0.926 138 S HN 0.772 nan 8.310 nan 0.000 0.539 139 P HA 0.185 nan 4.420 nan 0.000 0.271 139 P C -0.981 176.355 177.300 0.060 0.000 1.233 139 P CA -0.301 62.872 63.100 0.122 0.000 0.789 139 P CB 0.377 32.175 31.700 0.163 0.000 0.951 140 R N 0.823 121.338 120.500 0.026 0.000 2.473 140 R HA 0.203 4.547 4.340 0.006 0.000 0.303 140 R C -0.519 175.749 176.300 -0.054 0.000 1.002 140 R CA -0.608 55.499 56.100 0.012 0.000 0.884 140 R CB 0.968 31.305 30.300 0.062 0.000 1.173 140 R HN 0.425 nan 8.270 nan 0.000 0.464 141 D N 4.577 124.937 120.400 -0.067 0.000 2.348 141 D HA 0.023 4.666 4.640 0.006 0.000 0.259 141 D C 0.747 176.993 176.300 -0.090 0.000 1.296 141 D CA 0.106 54.041 54.000 -0.108 0.000 0.931 141 D CB 0.878 41.617 40.800 -0.102 0.000 1.067 141 D HN 0.536 nan 8.370 nan 0.000 0.503 142 L N 2.861 124.008 121.223 -0.126 0.000 2.558 142 L HA -0.028 4.316 4.340 0.006 0.000 0.225 142 L C 2.174 178.958 176.870 -0.144 0.000 1.128 142 L CA -0.008 54.754 54.840 -0.131 0.000 0.868 142 L CB -0.309 41.594 42.059 -0.259 0.000 1.006 142 L HN 0.316 nan 8.230 nan 0.000 0.454 143 T N 0.155 114.636 114.554 -0.121 0.000 2.399 143 T HA -0.300 4.053 4.350 0.006 0.000 0.242 143 T C 1.394 176.005 174.700 -0.149 0.000 1.348 143 T CA 2.092 64.130 62.100 -0.104 0.000 1.200 143 T CB -0.389 68.414 68.868 -0.107 0.000 0.862 143 T HN 0.405 nan 8.240 nan 0.000 0.404 144 D N 1.465 121.751 120.400 -0.189 0.000 2.133 144 D HA -0.152 4.492 4.640 0.006 0.000 0.192 144 D C 2.336 178.581 176.300 -0.092 0.000 1.001 144 D CA 1.642 55.538 54.000 -0.173 0.000 0.844 144 D CB -0.337 40.372 40.800 -0.151 0.000 0.944 144 D HN 0.484 nan 8.370 nan 0.000 0.447 145 A N 0.816 123.606 122.820 -0.050 0.000 2.014 145 A HA 0.145 4.468 4.320 0.006 0.000 0.218 145 A C 2.242 179.850 177.584 0.040 0.000 1.163 145 A CA 1.540 53.578 52.037 0.002 0.000 0.652 145 A CB -0.205 18.815 19.000 0.033 0.000 0.808 145 A HN 0.255 nan 8.150 nan 0.000 0.449 146 A N -0.724 122.107 122.820 0.018 0.000 2.021 146 A HA 0.267 4.590 4.320 0.006 0.000 0.216 146 A C 1.917 179.593 177.584 0.154 0.000 1.163 146 A CA 1.120 53.201 52.037 0.073 0.000 0.676 146 A CB -0.235 18.650 19.000 -0.191 0.000 0.818 146 A HN 0.456 nan 8.150 nan 0.000 0.453 147 I N -2.238 118.357 120.570 0.042 0.000 3.300 147 I HA 0.308 4.481 4.170 0.006 0.000 0.279 147 I C 1.520 177.568 176.117 -0.114 0.000 1.172 147 I CA 0.707 61.997 61.300 -0.017 0.000 1.431 147 I CB -0.265 37.670 38.000 -0.109 0.000 1.240 147 I HN 0.464 nan 8.210 nan 0.000 0.453 148 G N 1.763 110.503 108.800 -0.099 0.000 2.593 148 G HA2 -0.221 3.742 3.960 0.006 0.000 0.237 148 G HA3 -0.221 3.742 3.960 0.006 0.000 0.237 148 G C -2.026 172.796 174.900 -0.130 0.000 1.312 148 G CA -0.158 44.882 45.100 -0.099 0.000 0.896 148 G HN 0.085 nan 8.290 nan 0.000 0.574 149 P HA -0.021 nan 4.420 nan 0.000 0.216 149 P C 2.281 179.475 177.300 -0.176 0.000 1.150 149 P CA 3.126 66.164 63.100 -0.104 0.000 0.843 149 P CB -0.263 31.393 31.700 -0.072 0.000 0.787 150 A N -1.407 121.244 122.820 -0.282 0.000 2.032 150 A HA -0.271 4.053 4.320 0.006 0.000 0.221 150 A C 2.135 179.175 177.584 -0.908 0.000 1.165 150 A CA 1.486 53.228 52.037 -0.493 0.000 0.645 150 A CB -1.966 16.738 19.000 -0.492 0.000 0.807 150 A HN 0.195 nan 8.150 nan 0.000 0.453 151 Y N 0.893 120.675 120.300 -0.863 0.000 2.132 151 Y HA -0.341 4.212 4.550 0.005 0.000 0.280 151 Y C 2.405 178.081 175.900 -0.374 0.000 1.193 151 Y CA 2.476 60.147 58.100 -0.716 0.000 1.157 151 Y CB -0.189 38.056 38.460 -0.358 0.000 0.966 151 Y HN 0.369 nan 8.280 nan 0.000 0.511 152 R N -0.064 120.355 120.500 -0.135 0.000 2.189 152 R HA -0.092 4.252 4.340 0.006 0.000 0.218 152 R C 1.680 177.940 176.300 -0.065 0.000 1.074 152 R CA 1.356 57.431 56.100 -0.041 0.000 0.991 152 R CB -0.254 30.057 30.300 0.017 0.000 0.883 152 R HN 0.521 nan 8.270 nan 0.000 0.457 153 E N -0.489 119.629 120.200 -0.137 0.000 2.481 153 E HA -0.051 4.303 4.350 0.006 0.000 0.195 153 E C -0.257 176.506 176.600 0.271 0.000 1.047 153 E CA 0.189 56.611 56.400 0.035 0.000 0.867 153 E CB 0.214 29.948 29.700 0.056 0.000 0.858 153 E HN 0.172 nan 8.360 nan 0.000 0.513 154 W N -0.312 120.966 121.300 -0.035 0.000 2.578 154 W HA 0.298 4.962 4.660 0.006 0.000 0.353 154 W C 1.429 177.935 176.519 -0.022 0.000 1.088 154 W CA -1.490 55.846 57.345 -0.015 0.000 1.235 154 W CB 0.834 30.283 29.460 -0.019 0.000 1.362 154 W HN -0.248 nan 8.180 nan 0.000 0.592 155 S N -0.443 115.429 115.700 0.286 0.000 2.427 155 S HA 0.079 4.552 4.470 0.006 0.000 0.224 155 S C 0.515 175.206 174.600 0.152 0.000 1.047 155 S CA 1.559 59.854 58.200 0.158 0.000 0.953 155 S CB 0.059 63.324 63.200 0.108 0.000 0.824 155 S HN 0.585 nan 8.310 nan 0.000 0.502 156 T N -0.877 113.826 114.554 0.250 0.000 2.661 156 T HA 0.527 4.881 4.350 0.006 0.000 0.303 156 T C -2.238 172.679 174.700 0.362 0.000 1.658 156 T CA -0.179 62.058 62.100 0.230 0.000 0.974 156 T CB 0.512 69.429 68.868 0.081 0.000 1.857 156 T HN 0.487 nan 8.240 nan 0.000 0.475 157 F N -0.799 119.192 119.950 0.069 0.000 2.900 157 F HA 0.880 5.410 4.527 0.005 0.000 0.321 157 F C -1.545 174.126 175.800 -0.215 0.000 1.160 157 F CA -0.538 57.392 58.000 -0.117 0.000 0.890 157 F CB 0.663 39.696 39.000 0.055 0.000 1.334 157 F HN 1.029 nan 8.300 nan 0.000 0.459 158 A N 0.484 123.047 122.820 -0.429 0.000 2.599 158 A HA 0.816 5.139 4.320 0.006 0.000 0.290 158 A C -1.603 175.893 177.584 -0.148 0.000 1.101 158 A CA -0.305 51.500 52.037 -0.388 0.000 0.674 158 A CB 1.241 19.997 19.000 -0.406 0.000 1.277 158 A HN 2.117 nan 8.150 nan 0.000 0.419 159 V N -0.938 118.972 119.914 -0.006 0.000 2.715 159 V HA 0.909 5.032 4.120 0.006 0.000 0.310 159 V C 0.989 177.123 176.094 0.067 0.000 1.054 159 V CA 0.260 62.583 62.300 0.038 0.000 0.928 159 V CB 0.428 32.289 31.823 0.063 0.000 1.007 159 V HN 2.898 nan 8.190 nan 0.000 0.437 160 G N 3.702 112.531 108.800 0.048 0.000 2.634 160 G HA2 -0.215 3.748 3.960 0.006 0.000 0.309 160 G HA3 -0.215 3.748 3.960 0.006 0.000 0.309 160 G C -1.825 173.163 174.900 0.146 0.000 1.265 160 G CA 0.326 45.468 45.100 0.071 0.000 0.998 160 G HN 1.025 nan 8.290 nan 0.000 0.551 161 P HA 0.472 nan 4.420 nan 0.000 0.273 161 P C 0.613 177.997 177.300 0.141 0.000 1.250 161 P CA 1.684 64.882 63.100 0.163 0.000 0.793 161 P CB 0.664 32.502 31.700 0.232 0.000 1.011 162 G N -0.556 108.345 108.800 0.169 0.000 2.525 162 G HA2 -0.057 3.907 3.960 0.006 0.000 0.685 162 G HA3 -0.057 3.907 3.960 0.006 0.000 0.685 162 G C -0.442 174.579 174.900 0.201 0.000 1.290 162 G CA -0.444 44.786 45.100 0.217 0.000 0.915 162 G HN 1.058 nan 8.290 nan 0.000 0.548 163 H N -0.717 118.480 119.070 0.212 0.000 2.852 163 H HA 0.509 5.068 4.556 0.005 0.000 0.362 163 H C 0.771 176.221 175.328 0.203 0.000 1.122 163 H CA 0.676 56.864 56.048 0.234 0.000 1.419 163 H CB 0.048 29.969 29.762 0.266 0.000 1.401 163 H HN 0.729 nan 8.280 nan 0.000 0.609 164 C N 2.078 121.473 119.300 0.159 0.000 2.566 164 C HA 0.623 5.087 4.460 0.006 0.000 0.401 164 C C 0.438 175.518 174.990 0.150 0.000 2.232 164 C CA -0.624 58.438 59.018 0.073 0.000 1.808 164 C CB 0.855 28.685 27.740 0.150 0.000 2.068 164 C HN 0.801 nan 8.230 nan 0.000 0.441 165 L N 0.769 122.072 121.223 0.132 0.000 2.434 165 L HA 0.555 4.898 4.340 0.006 0.000 0.260 165 L C -0.946 176.001 176.870 0.128 0.000 0.983 165 L CA -0.015 54.924 54.840 0.164 0.000 0.820 165 L CB 1.730 43.869 42.059 0.133 0.000 1.361 165 L HN 0.796 nan 8.230 nan 0.000 0.410 166 Q N 3.344 123.224 119.800 0.133 0.000 2.321 166 Q HA 0.635 4.978 4.340 0.006 0.000 0.270 166 Q C -1.610 174.434 176.000 0.073 0.000 1.032 166 Q CA -0.671 55.179 55.803 0.077 0.000 0.784 166 Q CB 1.681 30.465 28.738 0.076 0.000 1.264 166 Q HN 0.796 nan 8.270 nan 0.000 0.448 167 L N 2.549 123.794 121.223 0.038 0.000 2.469 167 L HA 0.347 4.690 4.340 0.006 0.000 0.253 167 L C 0.925 177.818 176.870 0.039 0.000 1.143 167 L CA -0.295 54.570 54.840 0.042 0.000 0.804 167 L CB 0.473 42.548 42.059 0.027 0.000 1.214 167 L HN 0.785 nan 8.230 nan 0.000 0.476 168 N N -0.629 118.095 118.700 0.039 0.000 2.373 168 N HA -0.058 4.686 4.740 0.006 0.000 0.181 168 N C -0.260 175.265 175.510 0.026 0.000 1.082 168 N CA -0.256 52.816 53.050 0.038 0.000 0.885 168 N CB 0.238 38.748 38.487 0.038 0.000 0.977 168 N HN 0.685 nan 8.380 nan 0.000 0.462 169 D N 1.215 121.625 120.400 0.018 0.000 2.341 169 D HA -0.160 4.484 4.640 0.006 0.000 0.233 169 D C 1.201 177.507 176.300 0.010 0.000 1.270 169 D CA 0.034 54.039 54.000 0.008 0.000 0.883 169 D CB 0.848 41.652 40.800 0.007 0.000 1.207 169 D HN -0.054 nan 8.370 nan 0.000 0.471 170 R N 1.228 121.729 120.500 0.003 0.000 2.091 170 R HA -0.139 4.204 4.340 0.006 0.000 0.238 170 R C 1.925 178.239 176.300 0.023 0.000 1.136 170 R CA 2.360 58.467 56.100 0.010 0.000 0.959 170 R CB -1.189 29.109 30.300 -0.003 0.000 0.856 170 R HN 0.577 nan 8.270 nan 0.000 0.437 171 A N 0.457 123.282 122.820 0.009 0.000 2.235 171 A HA 0.130 4.453 4.320 0.006 0.000 0.208 171 A C 0.058 177.608 177.584 -0.056 0.000 1.172 171 A CA 0.448 52.492 52.037 0.011 0.000 0.786 171 A CB -0.347 18.658 19.000 0.009 0.000 0.804 171 A HN 0.464 nan 8.150 nan 0.000 0.479 172 R N 0.323 120.804 120.500 -0.030 0.000 3.251 172 R HA -0.124 4.219 4.340 0.006 0.000 0.249 172 R C -0.325 175.871 176.300 -0.174 0.000 0.949 172 R CA 0.502 56.567 56.100 -0.059 0.000 0.645 172 R CB -2.554 27.748 30.300 0.003 0.000 1.065 172 R HN 0.484 nan 8.270 nan 0.000 0.452 173 S N 0.617 116.246 115.700 -0.118 0.000 2.559 173 S HA 0.125 4.598 4.470 0.006 0.000 0.282 173 S C 0.894 175.387 174.600 -0.178 0.000 1.336 173 S CA -0.073 58.022 58.200 -0.175 0.000 1.037 173 S CB 0.641 63.801 63.200 -0.067 0.000 0.853 173 S HN 0.258 nan 8.310 nan 0.000 0.523 174 L N 2.475 123.542 121.223 -0.261 0.000 2.282 174 L HA 0.515 4.859 4.340 0.006 0.000 0.288 174 L C -0.807 176.044 176.870 -0.033 0.000 1.033 174 L CA -0.773 53.983 54.840 -0.139 0.000 0.807 174 L CB 1.179 43.125 42.059 -0.187 0.000 1.209 174 L HN 0.298 nan 8.230 nan 0.000 0.423 175 V N 4.447 124.382 119.914 0.034 0.000 2.378 175 V HA 0.348 4.471 4.120 0.006 0.000 0.288 175 V C -0.037 176.077 176.094 0.033 0.000 1.016 175 V CA -0.598 61.741 62.300 0.064 0.000 0.840 175 V CB 2.115 33.976 31.823 0.063 0.000 0.994 175 V HN 0.436 nan 8.190 nan 0.000 0.431 176 V N 8.052 127.972 119.914 0.009 0.000 2.334 176 V HA 0.376 4.499 4.120 0.006 0.000 0.281 176 V C -2.037 174.000 176.094 -0.094 0.000 1.016 176 V CA -1.837 60.377 62.300 -0.142 0.000 0.832 176 V CB 2.013 33.538 31.823 -0.496 0.000 0.999 176 V HN 0.719 nan 8.190 nan 0.000 0.439 177 P HA 0.420 nan 4.420 nan 0.000 0.268 177 P C -0.551 176.611 177.300 -0.230 0.000 1.204 177 P CA 0.267 63.264 63.100 -0.172 0.000 0.768 177 P CB 1.686 33.310 31.700 -0.125 0.000 0.842 178 A N 3.167 125.710 122.820 -0.462 0.000 2.557 178 A HA 0.830 5.153 4.320 0.006 0.000 0.292 178 A C -1.805 175.355 177.584 -0.706 0.000 1.139 178 A CA -0.630 51.053 52.037 -0.591 0.000 0.665 178 A CB 1.195 19.675 19.000 -0.867 0.000 1.285 178 A HN 0.647 nan 8.150 nan 0.000 0.433 179 Y N -3.096 116.832 120.300 -0.619 0.000 2.624 179 Y HA 0.855 5.408 4.550 0.006 0.000 0.334 179 Y C -0.590 175.275 175.900 -0.057 0.000 1.155 179 Y CA -0.780 57.112 58.100 -0.348 0.000 1.046 179 Y CB 1.078 39.355 38.460 -0.305 0.000 1.316 179 Y HN 1.636 nan 8.280 nan 0.000 0.457 180 A N 1.362 124.136 122.820 -0.076 0.000 2.449 180 A HA 0.687 5.011 4.320 0.006 0.000 0.302 180 A C -2.450 174.836 177.584 -0.497 0.000 1.048 180 A CA -0.829 50.962 52.037 -0.409 0.000 0.708 180 A CB 0.975 19.252 19.000 -1.205 0.000 1.274 180 A HN 0.718 nan 8.150 nan 0.000 0.410 181 Y N 1.862 122.036 120.300 -0.210 0.000 2.477 181 Y HA 0.389 4.942 4.550 0.006 0.000 0.349 181 Y C 0.970 176.783 175.900 -0.144 0.000 0.977 181 Y CA 0.471 58.502 58.100 -0.116 0.000 1.214 181 Y CB 0.696 39.160 38.460 0.005 0.000 1.124 181 Y HN 0.628 nan 8.280 nan 0.000 0.521 182 R N 2.886 123.323 120.500 -0.105 0.000 2.500 182 R HA 0.511 4.854 4.340 0.006 0.000 0.277 182 R C -0.691 175.655 176.300 0.076 0.000 1.026 182 R CA -0.924 55.162 56.100 -0.022 0.000 1.058 182 R CB 1.054 31.234 30.300 -0.200 0.000 1.078 182 R HN 0.456 nan 8.270 nan 0.000 0.509 183 K N 3.290 123.765 120.400 0.125 0.000 2.483 183 K HA 0.261 4.584 4.320 0.006 0.000 0.256 183 K C -0.025 176.620 176.600 0.076 0.000 0.961 183 K CA -0.526 55.818 56.287 0.095 0.000 0.873 183 K CB 1.315 33.877 32.500 0.103 0.000 1.107 183 K HN 0.440 nan 8.250 nan 0.000 0.432 188 Q N 2.854 122.667 119.800 0.021 0.000 2.215 188 Q HA 0.515 4.858 4.340 0.006 0.000 0.256 188 Q C -0.161 175.857 176.000 0.030 0.000 0.972 188 Q CA -0.898 54.919 55.803 0.024 0.000 0.889 188 Q CB 1.279 30.032 28.738 0.026 0.000 1.281 188 Q HN 0.323 nan 8.270 nan 0.000 0.456 189 R N 1.608 122.127 120.500 0.033 0.000 2.707 189 R HA 0.385 4.729 4.340 0.006 0.000 0.270 189 R C -2.363 173.978 176.300 0.068 0.000 1.083 189 R CA -1.493 54.629 56.100 0.036 0.000 1.182 189 R CB -0.671 29.646 30.300 0.028 0.000 1.084 189 R HN 0.350 nan 8.270 nan 0.000 0.528 190 P HA 0.049 nan 4.420 nan 0.000 0.267 190 P C -0.525 176.931 177.300 0.258 0.000 1.205 190 P CA 0.084 63.276 63.100 0.155 0.000 0.765 190 P CB 0.504 32.308 31.700 0.174 0.000 0.828 191 I N 5.662 126.311 120.570 0.131 0.000 2.385 191 I HA 0.431 4.605 4.170 0.006 0.000 0.294 191 I C -2.380 173.651 176.117 -0.144 0.000 0.988 191 I CA -3.100 58.229 61.300 0.049 0.000 1.265 191 I CB 2.096 40.077 38.000 -0.031 0.000 1.388 191 I HN 0.211 nan 8.210 nan 0.000 0.480 192 P HA 0.255 nan 4.420 nan 0.000 0.286 192 P C -1.363 175.659 177.300 -0.464 0.000 1.261 192 P CA -0.406 62.318 63.100 -0.627 0.000 0.821 192 P CB 1.536 32.694 31.700 -0.904 0.000 1.013 193 S N 0.575 116.002 115.700 -0.455 0.000 2.572 193 S HA 0.602 5.076 4.470 0.006 0.000 0.274 193 S C -0.378 174.188 174.600 -0.056 0.000 1.150 193 S CA -0.473 57.521 58.200 -0.343 0.000 0.944 193 S CB 1.475 64.295 63.200 -0.634 0.000 1.071 193 S HN 0.651 nan 8.310 nan 0.000 0.479 194 A N 2.429 125.229 122.820 -0.034 0.000 2.313 194 A HA 0.951 5.274 4.320 0.006 0.000 0.261 194 A C -0.396 177.280 177.584 0.153 0.000 1.090 194 A CA -0.143 51.870 52.037 -0.040 0.000 0.807 194 A CB -0.047 18.831 19.000 -0.202 0.000 1.055 194 A HN 1.233 nan 8.150 nan 0.000 0.492 195 F N -2.523 117.351 119.950 -0.127 0.000 2.900 195 F HA 0.573 5.103 4.527 0.005 0.000 0.321 195 F C -1.358 174.307 175.800 -0.225 0.000 1.160 195 F CA -1.569 56.329 58.000 -0.171 0.000 0.890 195 F CB 0.264 39.154 39.000 -0.183 0.000 1.334 195 F HN 0.557 nan 8.300 nan 0.000 0.459 196 C N 1.487 120.794 119.300 0.011 0.000 2.498 196 C HA 0.725 5.188 4.460 0.006 0.000 0.316 196 C C -0.922 174.072 174.990 0.007 0.000 1.209 196 C CA -0.583 58.394 59.018 -0.068 0.000 1.518 196 C CB 1.058 28.865 27.740 0.111 0.000 2.147 196 C HN 0.598 nan 8.230 nan 0.000 0.483 197 F N 3.728 123.743 119.950 0.109 0.000 2.410 197 F HA 0.593 5.123 4.527 0.006 0.000 0.348 197 F C 0.174 176.120 175.800 0.243 0.000 1.106 197 F CA -0.335 57.776 58.000 0.184 0.000 1.163 197 F CB 0.672 39.667 39.000 -0.009 0.000 1.129 197 F HN 0.102 nan 8.300 nan 0.000 0.516 198 L N 2.494 123.951 121.223 0.389 0.000 2.362 198 L HA 0.512 4.855 4.340 0.006 0.000 0.271 198 L C -0.247 176.433 176.870 -0.316 0.000 1.002 198 L CA -0.587 54.269 54.840 0.026 0.000 0.818 198 L CB 1.489 43.462 42.059 -0.144 0.000 1.298 198 L HN 0.534 nan 8.230 nan 0.000 0.420 199 S N 1.046 116.289 115.700 -0.763 0.000 2.538 199 S HA 0.558 5.031 4.470 0.006 0.000 0.288 199 S C 0.010 174.116 174.600 -0.824 0.000 1.108 199 S CA -0.408 57.147 58.200 -1.075 0.000 0.971 199 S CB 0.858 62.921 63.200 -1.895 0.000 1.041 199 S HN 0.664 nan 8.310 nan 0.000 0.483 200 H N 2.414 121.271 119.070 -0.354 0.000 2.827 200 H HA 0.189 4.748 4.556 0.005 0.000 0.269 200 H C -0.249 174.945 175.328 -0.224 0.000 1.031 200 H CA 0.186 56.082 56.048 -0.253 0.000 1.202 200 H CB 0.467 30.134 29.762 -0.157 0.000 1.511 200 H HN 0.691 nan 8.280 nan 0.000 0.517 201 D N -0.612 119.705 120.400 -0.138 0.000 2.755 201 D HA 0.042 4.685 4.640 0.006 0.000 0.257 201 D C -0.478 175.867 176.300 0.075 0.000 1.291 201 D CA -0.795 53.208 54.000 0.006 0.000 0.836 201 D CB -0.922 39.879 40.800 0.001 0.000 1.059 201 D HN 0.083 nan 8.370 nan 0.000 0.486 202 H N -0.107 118.899 119.070 -0.106 0.000 2.748 202 H HA -0.015 4.544 4.556 0.006 0.000 0.322 202 H C 1.530 176.886 175.328 0.047 0.000 1.208 202 H CA 0.709 56.749 56.048 -0.013 0.000 1.151 202 H CB -1.659 28.160 29.762 0.094 0.000 1.505 202 H HN 0.569 nan 8.280 nan 0.000 0.429 203 G N -0.618 108.041 108.800 -0.235 0.000 2.153 203 G HA2 -0.449 3.515 3.960 0.006 0.000 0.252 203 G HA3 -0.449 3.515 3.960 0.006 0.000 0.252 203 G C 1.187 176.164 174.900 0.128 0.000 0.994 203 G CA 0.892 45.944 45.100 -0.080 0.000 0.698 203 G HN 0.723 nan 8.290 nan 0.000 0.521 204 R N 0.313 120.797 120.500 -0.027 0.000 2.062 204 R HA 0.169 4.512 4.340 0.006 0.000 0.226 204 R C 1.531 177.837 176.300 0.009 0.000 1.125 204 R CA 1.979 58.114 56.100 0.058 0.000 0.966 204 R CB -0.017 30.309 30.300 0.045 0.000 0.861 204 R HN 0.656 nan 8.270 nan 0.000 0.433 205 T N -3.190 111.249 114.554 -0.191 0.000 2.916 205 T HA 0.530 4.883 4.350 0.006 0.000 0.292 205 T C -1.278 173.154 174.700 -0.446 0.000 1.064 205 T CA -0.872 61.151 62.100 -0.128 0.000 1.011 205 T CB 1.569 70.405 68.868 -0.054 0.000 1.152 205 T HN 0.209 nan 8.240 nan 0.000 0.510 206 W N 0.076 121.371 121.300 -0.008 0.000 3.022 206 W HA 0.733 5.397 4.660 0.005 0.000 0.335 206 W C -0.411 176.123 176.519 0.024 0.000 1.133 206 W CA -0.876 56.460 57.345 -0.015 0.000 1.219 206 W CB 2.270 31.703 29.460 -0.045 0.000 1.409 206 W HN 1.067 nan 8.180 nan 0.000 0.507 207 A N 2.565 125.541 122.820 0.261 0.000 2.356 207 A HA 0.875 5.198 4.320 0.006 0.000 0.323 207 A C -1.050 176.695 177.584 0.268 0.000 1.119 207 A CA -1.098 51.047 52.037 0.181 0.000 0.790 207 A CB 1.456 20.495 19.000 0.064 0.000 1.273 207 A HN 0.699 nan 8.150 nan 0.000 0.452 208 R N 1.413 122.005 120.500 0.153 0.000 2.229 208 R HA 0.488 4.831 4.340 0.006 0.000 0.328 208 R C 0.509 176.729 176.300 -0.134 0.000 1.009 208 R CA 0.115 56.233 56.100 0.030 0.000 0.864 208 R CB 0.836 31.104 30.300 -0.053 0.000 1.085 208 R HN 0.924 nan 8.270 nan 0.000 0.453 209 G N 2.041 110.771 108.800 -0.118 0.000 2.616 209 G HA2 0.098 4.061 3.960 0.006 0.000 0.268 209 G HA3 0.098 4.061 3.960 0.006 0.000 0.268 209 G C -0.773 173.987 174.900 -0.233 0.000 1.213 209 G CA -0.521 44.482 45.100 -0.162 0.000 0.926 209 G HN 0.748 nan 8.290 nan 0.000 0.523 210 H N -0.857 118.170 119.070 -0.072 0.000 2.582 210 H HA 0.257 4.816 4.556 0.005 0.000 0.345 210 H C -0.167 175.143 175.328 -0.031 0.000 1.104 210 H CA -0.727 55.230 56.048 -0.150 0.000 1.390 210 H CB 0.916 30.665 29.762 -0.021 0.000 1.461 210 H HN 0.223 nan 8.280 nan 0.000 0.551 211 F N 1.461 121.512 119.950 0.168 0.000 2.586 211 F HA 0.023 4.553 4.527 0.005 0.000 0.344 211 F C 1.031 176.885 175.800 0.089 0.000 1.188 211 F CA -0.381 57.675 58.000 0.094 0.000 1.359 211 F CB 0.129 39.134 39.000 0.008 0.000 1.129 211 F HN 0.275 nan 8.300 nan 0.000 0.609 212 V N -0.224 119.828 119.914 0.229 0.000 3.438 212 V HA 0.874 4.998 4.120 0.006 0.000 0.298 212 V C 0.381 176.504 176.094 0.049 0.000 1.148 212 V CA -1.230 61.124 62.300 0.090 0.000 0.994 212 V CB 0.564 32.335 31.823 -0.087 0.000 1.236 212 V HN 1.030 nan 8.190 nan 0.000 0.455 213 A N 0.476 123.297 122.820 0.003 0.000 2.613 213 A HA 0.129 4.452 4.320 0.006 0.000 0.230 213 A C 0.613 178.151 177.584 -0.077 0.000 1.051 213 A CA 0.307 52.328 52.037 -0.028 0.000 0.754 213 A CB -0.715 18.259 19.000 -0.042 0.000 0.979 213 A HN 0.915 nan 8.150 nan 0.000 0.510 214 Q N -0.115 119.632 119.800 -0.087 0.000 2.700 214 Q HA 0.124 4.467 4.340 0.006 0.000 0.232 214 Q C 0.078 175.976 176.000 -0.171 0.000 1.110 214 Q CA 0.685 56.403 55.803 -0.142 0.000 1.026 214 Q CB 0.142 28.814 28.738 -0.109 0.000 1.311 214 Q HN 0.848 nan 8.270 nan 0.000 0.583 215 D N -0.349 119.919 120.400 -0.220 0.000 2.708 215 D HA -0.146 4.497 4.640 0.006 0.000 0.236 215 D C -1.140 174.941 176.300 -0.366 0.000 1.146 215 D CA 1.305 55.128 54.000 -0.295 0.000 0.662 215 D CB -0.746 39.931 40.800 -0.205 0.000 1.059 215 D HN 0.562 nan 8.370 nan 0.000 0.428 216 T N -2.342 112.007 114.554 -0.341 0.000 2.856 216 T HA 0.723 5.077 4.350 0.006 0.000 0.283 216 T C 0.354 174.811 174.700 -0.406 0.000 1.008 216 T CA -1.012 60.890 62.100 -0.331 0.000 0.997 216 T CB 2.219 70.942 68.868 -0.241 0.000 0.992 216 T HN 0.024 nan 8.240 nan 0.000 0.454 217 L N 0.441 121.376 121.223 -0.480 0.000 2.876 217 L HA 0.531 4.874 4.340 0.006 0.000 0.227 217 L C 0.357 176.746 176.870 -0.803 0.000 2.036 217 L CA -1.094 53.269 54.840 -0.796 0.000 2.532 217 L CB -0.456 41.109 42.059 -0.822 0.000 2.567 217 L HN 0.684 nan 8.230 nan 0.000 0.601 218 E N 0.819 120.398 120.200 -1.036 0.000 2.820 218 E HA 0.114 4.467 4.350 0.006 0.000 0.251 218 E C -0.641 175.798 176.600 -0.268 0.000 0.944 218 E CA 0.278 56.385 56.400 -0.488 0.000 0.955 218 E CB -0.082 29.425 29.700 -0.321 0.000 0.904 218 E HN 0.540 nan 8.360 nan 0.000 0.513 219 C N 1.495 120.701 119.300 -0.156 0.000 3.285 219 C HA 0.677 5.140 4.460 0.006 0.000 0.320 219 C C -0.824 174.110 174.990 -0.094 0.000 1.411 219 C CA -0.856 58.078 59.018 -0.139 0.000 1.429 219 C CB 1.545 29.171 27.740 -0.189 0.000 1.812 219 C HN 0.766 nan 8.230 nan 0.000 0.454 220 Q N 0.145 119.903 119.800 -0.071 0.000 2.456 220 Q HA 0.761 5.104 4.340 0.006 0.000 0.284 220 Q C -1.295 174.693 176.000 -0.020 0.000 1.061 220 Q CA -0.722 55.044 55.803 -0.061 0.000 0.799 220 Q CB 2.750 31.473 28.738 -0.024 0.000 1.445 220 Q HN 1.000 nan 8.270 nan 0.000 0.411 221 V N -2.089 117.822 119.914 -0.006 0.000 2.823 221 V HA 1.035 5.158 4.120 0.006 0.000 0.312 221 V C -1.059 175.116 176.094 0.135 0.000 1.072 221 V CA -0.809 61.537 62.300 0.077 0.000 0.937 221 V CB 1.491 33.371 31.823 0.095 0.000 1.013 221 V HN 0.839 nan 8.190 nan 0.000 0.430 222 A N 2.277 125.201 122.820 0.173 0.000 2.475 222 A HA 0.806 5.130 4.320 0.006 0.000 0.301 222 A C -0.645 177.033 177.584 0.158 0.000 1.059 222 A CA -0.659 51.499 52.037 0.201 0.000 0.710 222 A CB 1.807 20.949 19.000 0.236 0.000 1.288 222 A HN 1.048 nan 8.150 nan 0.000 0.408 223 E N 0.881 121.169 120.200 0.146 0.000 2.266 223 E HA 0.586 4.940 4.350 0.006 0.000 0.277 223 E C -1.560 175.093 176.600 0.087 0.000 1.018 223 E CA -0.399 56.064 56.400 0.105 0.000 0.840 223 E CB 1.332 31.089 29.700 0.096 0.000 1.082 223 E HN 0.365 nan 8.360 nan 0.000 0.395 224 V N 4.647 124.596 119.914 0.058 0.000 2.488 224 V HA 0.141 4.264 4.120 0.006 0.000 0.293 224 V C -0.946 175.161 176.094 0.020 0.000 1.027 224 V CA -0.689 61.632 62.300 0.034 0.000 0.862 224 V CB 1.711 33.546 31.823 0.020 0.000 1.008 224 V HN 0.740 nan 8.190 nan 0.000 0.428 225 E N 2.716 122.926 120.200 0.016 0.000 1.996 225 E HA 0.382 4.735 4.350 0.006 0.000 0.280 225 E C -0.172 176.429 176.600 0.002 0.000 1.092 225 E CA 0.017 56.422 56.400 0.009 0.000 0.862 225 E CB 1.336 31.043 29.700 0.011 0.000 1.066 225 E HN 0.588 nan 8.360 nan 0.000 0.396 226 T N 1.688 116.241 114.554 -0.001 0.000 2.876 226 T HA 0.564 4.918 4.350 0.006 0.000 0.289 226 T C 0.667 175.364 174.700 -0.006 0.000 1.014 226 T CA 0.455 62.552 62.100 -0.004 0.000 0.986 226 T CB 1.341 70.203 68.868 -0.009 0.000 1.021 226 T HN 0.664 nan 8.240 nan 0.000 0.458 227 G N 4.200 112.997 108.800 -0.005 0.000 2.687 227 G HA2 -0.266 3.698 3.960 0.006 0.000 0.303 227 G HA3 -0.266 3.698 3.960 0.006 0.000 0.303 227 G C 0.584 175.481 174.900 -0.005 0.000 1.209 227 G CA 1.115 46.212 45.100 -0.006 0.000 0.968 227 G HN 0.740 nan 8.290 nan 0.000 0.549 228 E N 0.442 120.638 120.200 -0.006 0.000 2.441 228 E HA 0.164 4.518 4.350 0.006 0.000 0.207 228 E C 1.296 177.892 176.600 -0.006 0.000 0.803 228 E CA 0.537 56.934 56.400 -0.006 0.000 1.240 228 E CB 0.347 30.043 29.700 -0.007 0.000 1.233 228 E HN 0.788 nan 8.360 nan 0.000 0.590 229 Q N 1.119 120.914 119.800 -0.009 0.000 2.199 229 Q HA 0.458 4.802 4.340 0.006 0.000 0.232 229 Q C -0.310 175.685 176.000 -0.009 0.000 0.969 229 Q CA -0.769 55.027 55.803 -0.011 0.000 0.925 229 Q CB 1.162 29.890 28.738 -0.017 0.000 1.198 229 Q HN -0.146 nan 8.270 nan 0.000 0.494 230 R N 0.222 120.717 120.500 -0.009 0.000 2.539 230 R HA 0.452 4.795 4.340 0.006 0.000 0.275 230 R C -0.959 175.334 176.300 -0.011 0.000 1.077 230 R CA -0.520 55.578 56.100 -0.003 0.000 1.097 230 R CB 1.058 31.357 30.300 -0.000 0.000 1.018 230 R HN 0.414 nan 8.270 nan 0.000 0.483 231 V N 3.417 123.331 119.914 -0.000 0.000 2.488 231 V HA 0.151 4.274 4.120 0.006 0.000 0.293 231 V C -0.394 175.715 176.094 0.025 0.000 1.027 231 V CA -0.832 61.467 62.300 -0.002 0.000 0.862 231 V CB 1.953 33.777 31.823 0.001 0.000 1.008 231 V HN 0.474 nan 8.190 nan 0.000 0.428 232 V N 3.962 123.886 119.914 0.018 0.000 2.408 232 V HA 0.332 4.456 4.120 0.006 0.000 0.267 232 V C 0.671 176.870 176.094 0.175 0.000 1.047 232 V CA 0.103 62.456 62.300 0.089 0.000 0.937 232 V CB 1.442 33.311 31.823 0.076 0.000 0.999 232 V HN 0.903 nan 8.190 nan 0.000 0.472 233 T N 6.443 121.104 114.554 0.177 0.000 2.837 233 T HA 0.629 4.982 4.350 0.006 0.000 0.285 233 T C -0.809 174.007 174.700 0.194 0.000 0.984 233 T CA -0.393 61.820 62.100 0.188 0.000 1.049 233 T CB 0.785 69.734 68.868 0.135 0.000 0.947 233 T HN 0.546 nan 8.240 nan 0.000 0.472 234 L N 5.598 126.910 121.223 0.149 0.000 2.356 234 L HA 0.594 4.937 4.340 0.006 0.000 0.277 234 L C -0.608 176.234 176.870 -0.047 0.000 0.996 234 L CA -0.761 54.077 54.840 -0.003 0.000 0.822 234 L CB 1.459 43.361 42.059 -0.262 0.000 1.256 234 L HN 0.569 nan 8.230 nan 0.000 0.413 235 N N 4.202 122.871 118.700 -0.052 0.000 2.476 235 N HA 0.620 5.364 4.740 0.006 0.000 0.257 235 N C -1.300 174.134 175.510 -0.127 0.000 0.970 235 N CA -0.116 52.872 53.050 -0.103 0.000 0.938 235 N CB 1.923 40.360 38.487 -0.084 0.000 1.144 235 N HN 0.730 nan 8.380 nan 0.000 0.500 236 A N 3.134 125.850 122.820 -0.173 0.000 2.380 236 A HA 0.536 4.859 4.320 0.006 0.000 0.315 236 A C -0.041 177.429 177.584 -0.190 0.000 1.101 236 A CA -0.828 51.095 52.037 -0.190 0.000 0.771 236 A CB 1.434 20.298 19.000 -0.226 0.000 1.287 236 A HN 0.741 nan 8.150 nan 0.000 0.436 237 R N 0.624 121.003 120.500 -0.202 0.000 2.490 237 R HA 0.492 4.835 4.340 0.006 0.000 0.280 237 R C 0.075 176.252 176.300 -0.205 0.000 1.077 237 R CA 0.739 56.737 56.100 -0.171 0.000 1.065 237 R CB 0.504 30.692 30.300 -0.186 0.000 1.003 237 R HN 0.985 nan 8.270 nan 0.000 0.470 238 S N 1.258 116.872 115.700 -0.143 0.000 2.806 238 S HA 0.242 4.715 4.470 0.006 0.000 0.306 238 S C 0.038 174.629 174.600 -0.015 0.000 1.167 238 S CA -0.893 57.203 58.200 -0.172 0.000 0.847 238 S CB 1.298 64.407 63.200 -0.150 0.000 1.216 238 S HN 0.844 nan 8.310 nan 0.000 0.532 239 H N -0.427 118.608 119.070 -0.058 0.000 2.529 239 H HA 0.455 5.014 4.556 0.006 0.000 0.277 239 H C -0.095 175.222 175.328 -0.019 0.000 1.004 239 H CA -0.283 55.749 56.048 -0.027 0.000 1.167 239 H CB 0.091 29.842 29.762 -0.017 0.000 1.445 239 H HN 0.138 nan 8.280 nan 0.000 0.554 240 L N -0.137 121.130 121.223 0.074 0.000 2.397 240 L HA 0.351 4.695 4.340 0.006 0.000 0.266 240 L C 1.228 178.111 176.870 0.021 0.000 1.040 240 L CA -0.787 54.073 54.840 0.033 0.000 0.800 240 L CB 1.117 43.175 42.059 -0.003 0.000 1.324 240 L HN 0.102 nan 8.230 nan 0.000 0.469 241 R N 0.065 120.573 120.500 0.013 0.000 2.323 241 R HA 0.219 4.562 4.340 0.006 0.000 0.198 241 R C -0.072 176.215 176.300 -0.022 0.000 0.988 241 R CA 0.155 56.263 56.100 0.014 0.000 1.041 241 R CB -0.077 30.235 30.300 0.021 0.000 0.926 241 R HN 0.618 nan 8.270 nan 0.000 0.476 242 A N 0.509 123.297 122.820 -0.053 0.000 2.527 242 A HA 0.591 4.914 4.320 0.006 0.000 0.293 242 A C -0.607 176.886 177.584 -0.151 0.000 1.117 242 A CA -0.946 51.025 52.037 -0.110 0.000 0.723 242 A CB 1.332 20.272 19.000 -0.100 0.000 1.313 242 A HN -0.033 nan 8.150 nan 0.000 0.411 243 R N -0.258 120.099 120.500 -0.239 0.000 2.560 243 R HA 0.540 4.884 4.340 0.006 0.000 0.270 243 R C -0.840 175.324 176.300 -0.226 0.000 1.074 243 R CA -0.373 55.562 56.100 -0.275 0.000 1.140 243 R CB 0.958 30.988 30.300 -0.450 0.000 1.073 243 R HN 0.420 nan 8.270 nan 0.000 0.527 244 V N 1.768 121.559 119.914 -0.207 0.000 2.495 244 V HA 0.299 4.423 4.120 0.006 0.000 0.298 244 V C -0.094 175.903 176.094 -0.161 0.000 1.031 244 V CA -0.617 61.586 62.300 -0.162 0.000 0.871 244 V CB 1.688 33.423 31.823 -0.148 0.000 0.988 244 V HN 0.604 nan 8.190 nan 0.000 0.432 245 Q N 3.038 122.772 119.800 -0.109 0.000 2.337 245 Q HA 0.807 5.151 4.340 0.006 0.000 0.270 245 Q C -1.144 174.851 176.000 -0.009 0.000 1.043 245 Q CA -0.533 55.233 55.803 -0.061 0.000 0.794 245 Q CB 2.249 30.979 28.738 -0.015 0.000 1.281 245 Q HN 0.907 nan 8.270 nan 0.000 0.446 246 A N 3.348 126.178 122.820 0.018 0.000 2.423 246 A HA 0.706 5.029 4.320 0.006 0.000 0.304 246 A C -1.410 176.348 177.584 0.291 0.000 1.104 246 A CA -0.648 51.462 52.037 0.122 0.000 0.757 246 A CB 2.025 21.063 19.000 0.063 0.000 1.313 246 A HN 0.780 nan 8.150 nan 0.000 0.423 247 Q N -0.042 119.956 119.800 0.330 0.000 2.387 247 Q HA 0.690 5.033 4.340 0.006 0.000 0.273 247 Q C -0.862 175.174 176.000 0.060 0.000 1.089 247 Q CA -0.691 55.253 55.803 0.235 0.000 0.824 247 Q CB 2.317 31.113 28.738 0.096 0.000 1.367 247 Q HN 0.655 nan 8.270 nan 0.000 0.443 248 S N -0.305 115.284 115.700 -0.185 0.000 2.557 248 S HA 0.422 4.895 4.470 0.006 0.000 0.291 248 S C -0.060 174.398 174.600 -0.236 0.000 1.116 248 S CA -0.441 57.469 58.200 -0.482 0.000 0.992 248 S CB 1.127 63.633 63.200 -1.157 0.000 1.028 248 S HN 0.716 nan 8.310 nan 0.000 0.484 249 T N 0.488 114.932 114.554 -0.183 0.000 3.054 249 T HA 0.179 4.532 4.350 0.006 0.000 0.255 249 T C 0.368 175.004 174.700 -0.106 0.000 1.035 249 T CA -0.188 61.847 62.100 -0.108 0.000 0.941 249 T CB -0.458 68.368 68.868 -0.070 0.000 1.026 249 T HN 0.598 nan 8.240 nan 0.000 0.533 250 N N 1.177 119.788 118.700 -0.149 0.000 2.598 250 N HA 0.161 4.905 4.740 0.006 0.000 0.309 250 N C -0.814 174.627 175.510 -0.116 0.000 1.645 250 N CA -0.535 52.447 53.050 -0.113 0.000 0.936 250 N CB -0.210 38.218 38.487 -0.099 0.000 1.323 250 N HN 0.044 nan 8.380 nan 0.000 0.497 251 D N -0.087 120.246 120.400 -0.110 0.000 2.837 251 D HA -0.167 4.477 4.640 0.006 0.000 0.230 251 D C 1.034 177.278 176.300 -0.093 0.000 1.152 251 D CA 1.705 55.664 54.000 -0.069 0.000 0.736 251 D CB -1.441 39.364 40.800 0.007 0.000 1.084 251 D HN 0.783 nan 8.370 nan 0.000 0.429 252 G N -1.118 107.525 108.800 -0.261 0.000 2.194 252 G HA2 -0.380 3.583 3.960 0.006 0.000 0.236 252 G HA3 -0.380 3.583 3.960 0.006 0.000 0.236 252 G C 0.880 175.689 174.900 -0.152 0.000 0.987 252 G CA 0.585 45.536 45.100 -0.248 0.000 0.635 252 G HN 0.445 nan 8.290 nan 0.000 0.520 253 L N 0.982 122.095 121.223 -0.184 0.000 1.994 253 L HA 0.302 4.645 4.340 0.006 0.000 0.208 253 L C 0.673 177.437 176.870 -0.177 0.000 1.071 253 L CA 2.288 57.013 54.840 -0.192 0.000 0.745 253 L CB -0.047 41.910 42.059 -0.169 0.000 0.892 253 L HN 0.314 nan 8.230 nan 0.000 0.431 254 D N -1.644 118.660 120.400 -0.159 0.000 2.481 254 D HA 0.245 4.889 4.640 0.006 0.000 0.244 254 D C -1.233 174.924 176.300 -0.239 0.000 1.057 254 D CA -0.262 53.735 54.000 -0.004 0.000 0.848 254 D CB 1.528 42.372 40.800 0.073 0.000 1.388 254 D HN -0.087 nan 8.370 nan 0.000 0.475 255 F N 2.616 122.606 119.950 0.067 0.000 2.319 255 F HA 0.098 4.628 4.527 0.005 0.000 0.356 255 F C 1.778 177.601 175.800 0.039 0.000 1.100 255 F CA -0.455 57.572 58.000 0.045 0.000 1.220 255 F CB 0.891 39.917 39.000 0.044 0.000 1.506 255 F HN 0.341 nan 8.300 nan 0.000 0.512 256 Q N 1.015 120.857 119.800 0.070 0.000 2.301 256 Q HA -0.288 4.055 4.340 0.006 0.000 0.255 256 Q C 0.091 176.143 176.000 0.085 0.000 1.077 256 Q CA 2.088 57.926 55.803 0.058 0.000 0.954 256 Q CB -0.014 28.742 28.738 0.030 0.000 0.981 256 Q HN 0.460 nan 8.270 nan 0.000 0.510 257 E N -0.706 119.547 120.200 0.087 0.000 2.416 257 E HA 0.418 4.771 4.350 0.006 0.000 0.273 257 E C -1.470 175.179 176.600 0.080 0.000 0.935 257 E CA 0.004 56.447 56.400 0.072 0.000 0.784 257 E CB 2.229 31.955 29.700 0.042 0.000 1.301 257 E HN 0.456 nan 8.360 nan 0.000 0.454 258 S N 1.298 117.028 115.700 0.050 0.000 2.521 258 S HA 0.639 5.112 4.470 0.006 0.000 0.295 258 S C -0.654 173.949 174.600 0.004 0.000 1.098 258 S CA -0.908 57.307 58.200 0.026 0.000 0.999 258 S CB 2.004 65.206 63.200 0.002 0.000 1.034 258 S HN 0.390 nan 8.310 nan 0.000 0.483 259 Q N 2.601 122.398 119.800 -0.005 0.000 2.413 259 Q HA 0.561 4.904 4.340 0.006 0.000 0.276 259 Q C -1.185 174.790 176.000 -0.040 0.000 1.099 259 Q CA -0.924 54.870 55.803 -0.015 0.000 0.814 259 Q CB 1.556 30.294 28.738 -0.000 0.000 1.379 259 Q HN 0.748 nan 8.270 nan 0.000 0.436 260 L N 1.119 122.315 121.223 -0.046 0.000 2.371 260 L HA 0.355 4.698 4.340 0.006 0.000 0.272 260 L C -0.396 176.430 176.870 -0.073 0.000 1.124 260 L CA -0.803 53.994 54.840 -0.070 0.000 0.816 260 L CB 1.306 43.330 42.059 -0.058 0.000 1.129 260 L HN 0.443 nan 8.230 nan 0.000 0.448 261 V N 3.902 123.742 119.914 -0.123 0.000 2.266 261 V HA 0.150 4.274 4.120 0.006 0.000 0.271 261 V C 0.806 176.811 176.094 -0.148 0.000 1.032 261 V CA -0.864 61.357 62.300 -0.132 0.000 0.806 261 V CB 0.695 32.380 31.823 -0.229 0.000 1.052 261 V HN 0.721 nan 8.190 nan 0.000 0.449 262 K N 2.610 122.963 120.400 -0.078 0.000 2.089 262 K HA -0.221 4.102 4.320 0.006 0.000 0.210 262 K C 1.557 178.123 176.600 -0.057 0.000 1.048 262 K CA 1.519 57.772 56.287 -0.057 0.000 0.926 262 K CB -0.125 32.362 32.500 -0.021 0.000 0.714 262 K HN 0.510 nan 8.250 nan 0.000 0.448 263 K N 0.647 121.019 120.400 -0.046 0.000 2.442 263 K HA -0.006 4.317 4.320 0.006 0.000 0.198 263 K C 0.568 177.128 176.600 -0.067 0.000 1.044 263 K CA 0.507 56.794 56.287 0.001 0.000 0.948 263 K CB -0.091 32.456 32.500 0.077 0.000 0.762 263 K HN 0.125 nan 8.250 nan 0.000 0.472 264 L N 1.759 122.811 121.223 -0.286 0.000 2.335 264 L HA 0.235 4.578 4.340 0.006 0.000 0.268 264 L C -0.212 176.457 176.870 -0.335 0.000 1.037 264 L CA -0.701 53.837 54.840 -0.503 0.000 0.895 264 L CB 1.212 42.697 42.059 -0.958 0.000 1.266 264 L HN -0.160 nan 8.230 nan 0.000 0.439 265 V N 3.104 122.922 119.914 -0.161 0.000 2.963 265 V HA 0.151 4.274 4.120 0.006 0.000 0.306 265 V C 0.153 176.163 176.094 -0.140 0.000 1.077 265 V CA 0.237 62.484 62.300 -0.088 0.000 1.124 265 V CB 1.316 33.164 31.823 0.041 0.000 0.987 265 V HN 0.642 nan 8.190 nan 0.000 0.487 266 E N 6.035 126.217 120.200 -0.030 0.000 2.265 266 E HA 0.358 4.711 4.350 0.006 0.000 0.262 266 E C -2.696 173.963 176.600 0.098 0.000 0.889 266 E CA -1.788 54.640 56.400 0.048 0.000 0.789 266 E CB 2.047 31.751 29.700 0.007 0.000 1.221 266 E HN 0.529 nan 8.360 nan 0.000 0.414 267 P HA 0.127 nan 4.420 nan 0.000 0.269 267 P C -2.173 175.189 177.300 0.102 0.000 1.252 267 P CA -1.228 61.942 63.100 0.116 0.000 0.780 267 P CB 0.791 32.532 31.700 0.069 0.000 0.829 268 P HA -0.206 nan 4.420 nan 0.000 0.219 268 P C -1.109 176.232 177.300 0.070 0.000 1.151 268 P CA 2.132 65.282 63.100 0.085 0.000 0.850 268 P CB -1.633 30.121 31.700 0.090 0.000 0.784 269 P HA -0.217 nan 4.420 nan 0.000 0.225 269 P C 0.887 178.206 177.300 0.031 0.000 1.154 269 P CA 2.376 65.515 63.100 0.065 0.000 0.885 269 P CB -0.409 31.324 31.700 0.056 0.000 0.785 270 Q N -5.739 114.085 119.800 0.040 0.000 1.267 270 Q HA 0.194 4.538 4.340 0.006 0.000 0.125 270 Q C 0.500 176.557 176.000 0.096 0.000 0.717 270 Q CA 0.185 56.006 55.803 0.031 0.000 0.605 270 Q CB -0.831 27.922 28.738 0.024 0.000 1.080 270 Q HN 0.184 nan 8.270 nan 0.000 0.319 271 G N 0.373 109.229 108.800 0.092 0.000 2.698 271 G HA2 -0.116 3.847 3.960 0.006 0.000 0.225 271 G HA3 -0.116 3.847 3.960 0.006 0.000 0.225 271 G C -0.592 174.366 174.900 0.097 0.000 1.345 271 G CA -0.343 44.821 45.100 0.107 0.000 0.871 271 G HN 0.879 nan 8.290 nan 0.000 0.540 272 C N -0.401 118.956 119.300 0.095 0.000 3.082 272 C HA 0.673 5.136 4.460 0.006 0.000 0.324 272 C C 0.241 175.128 174.990 -0.172 0.000 1.210 272 C CA -0.228 58.772 59.018 -0.030 0.000 1.366 272 C CB 1.448 29.109 27.740 -0.132 0.000 1.756 272 C HN 1.165 nan 8.230 nan 0.000 0.485 273 Q N 2.043 121.512 119.800 -0.552 0.000 2.395 273 Q HA 0.468 4.812 4.340 0.006 0.000 0.271 273 Q C 0.025 175.815 176.000 -0.350 0.000 1.026 273 Q CA 0.910 56.315 55.803 -0.663 0.000 0.900 273 Q CB 1.221 29.017 28.738 -1.570 0.000 1.266 273 Q HN 1.063 nan 8.270 nan 0.000 0.430 274 G N 1.090 109.819 108.800 -0.119 0.000 2.642 274 G HA2 0.483 4.446 3.960 0.006 0.000 0.293 274 G HA3 0.483 4.446 3.960 0.006 0.000 0.293 274 G C -1.608 173.310 174.900 0.030 0.000 1.341 274 G CA -0.410 44.687 45.100 -0.005 0.000 0.916 274 G HN 0.534 nan 8.290 nan 0.000 0.474 275 S N -1.323 114.386 115.700 0.015 0.000 2.536 275 S HA 0.771 5.245 4.470 0.006 0.000 0.298 275 S C -1.180 173.594 174.600 0.291 0.000 1.083 275 S CA -0.645 57.655 58.200 0.167 0.000 0.995 275 S CB 1.769 65.075 63.200 0.176 0.000 1.058 275 S HN 1.248 nan 8.310 nan 0.000 0.488 276 V N 5.836 125.976 119.914 0.377 0.000 2.888 276 V HA 0.808 4.931 4.120 0.006 0.000 0.309 276 V C -1.274 175.082 176.094 0.437 0.000 1.114 276 V CA -0.690 61.863 62.300 0.422 0.000 0.940 276 V CB 1.693 33.752 31.823 0.393 0.000 1.021 276 V HN 0.948 nan 8.190 nan 0.000 0.426 277 I N 2.704 123.512 120.570 0.397 0.000 3.195 277 I HA 0.906 5.079 4.170 0.006 0.000 0.313 277 I C -0.556 175.791 176.117 0.384 0.000 1.237 277 I CA -0.636 60.892 61.300 0.380 0.000 0.963 277 I CB 2.325 40.498 38.000 0.288 0.000 1.278 277 I HN 0.660 nan 8.210 nan 0.000 0.460 278 S N 1.770 117.683 115.700 0.354 0.000 2.607 278 S HA 0.925 5.398 4.470 0.006 0.000 0.303 278 S C -0.776 174.074 174.600 0.418 0.000 1.086 278 S CA -0.547 57.825 58.200 0.287 0.000 0.995 278 S CB 1.778 65.079 63.200 0.168 0.000 1.084 278 S HN 0.979 nan 8.310 nan 0.000 0.507 279 F N -2.965 117.104 119.950 0.199 0.000 2.693 279 F HA 0.751 5.282 4.527 0.006 0.000 0.309 279 F C -3.546 172.299 175.800 0.076 0.000 1.129 279 F CA -2.590 55.512 58.000 0.171 0.000 0.948 279 F CB 0.358 39.536 39.000 0.296 0.000 1.315 279 F HN 0.321 nan 8.300 nan 0.000 0.447 280 P HA 0.117 nan 4.420 nan 0.000 0.262 280 P C -0.319 176.859 177.300 -0.203 0.000 1.199 280 P CA 0.096 63.175 63.100 -0.036 0.000 0.763 280 P CB 0.892 32.608 31.700 0.027 0.000 0.790 281 S N 4.675 120.077 115.700 -0.497 0.000 2.572 281 S HA 0.159 4.633 4.470 0.006 0.000 0.279 281 S C -1.406 172.835 174.600 -0.599 0.000 1.341 281 S CA -0.638 56.968 58.200 -0.990 0.000 1.043 281 S CB 0.085 62.627 63.200 -1.097 0.000 0.887 281 S HN 0.248 nan 8.310 nan 0.000 0.516 282 P HA 0.027 nan 4.420 nan 0.000 0.220 282 P C 0.079 177.254 177.300 -0.207 0.000 1.148 282 P CA 0.944 63.859 63.100 -0.308 0.000 0.803 282 P CB 0.150 31.704 31.700 -0.242 0.000 0.782 291 Q N -1.279 118.459 119.800 -0.103 0.000 2.484 291 Q HA 0.688 5.031 4.340 0.006 0.000 0.285 291 Q C -1.273 174.665 176.000 -0.103 0.000 1.097 291 Q CA -0.345 55.348 55.803 -0.182 0.000 0.802 291 Q CB 1.610 30.296 28.738 -0.086 0.000 1.444 291 Q HN 0.546 nan 8.270 nan 0.000 0.429 292 W N 0.335 121.226 121.300 -0.681 0.000 2.850 292 W HA 0.681 5.341 4.660 0.001 0.000 0.349 292 W C -0.935 175.205 176.519 -0.633 0.000 1.133 292 W CA -0.920 55.992 57.345 -0.721 0.000 1.117 292 W CB 0.799 29.712 29.460 -0.912 0.000 1.442 292 W HN 0.447 nan 8.180 nan 0.000 0.575 293 L N 2.136 123.288 121.223 -0.117 0.000 2.330 293 L HA 0.627 4.971 4.340 0.006 0.000 0.271 293 L C -0.951 176.129 176.870 0.351 0.000 1.013 293 L CA -1.257 53.639 54.840 0.094 0.000 0.816 293 L CB 1.633 43.665 42.059 -0.045 0.000 1.287 293 L HN 0.096 nan 8.230 nan 0.000 0.435 294 L N 2.323 123.844 121.223 0.497 0.000 2.408 294 L HA 0.549 4.892 4.340 0.006 0.000 0.268 294 L C -1.559 175.624 176.870 0.521 0.000 0.986 294 L CA -0.318 54.790 54.840 0.447 0.000 0.820 294 L CB 1.912 44.027 42.059 0.093 0.000 1.303 294 L HN 0.431 nan 8.230 nan 0.000 0.411 295 Y N 2.724 123.256 120.300 0.386 0.000 2.457 295 Y HA 0.726 5.280 4.550 0.006 0.000 0.343 295 Y C -0.917 175.128 175.900 0.242 0.000 0.994 295 Y CA -0.393 57.844 58.100 0.229 0.000 1.031 295 Y CB 1.971 40.410 38.460 -0.035 0.000 1.246 295 Y HN 0.766 nan 8.280 nan 0.000 0.449 296 T N 3.457 117.787 114.554 -0.373 0.000 2.885 296 T HA 0.641 4.994 4.350 0.006 0.000 0.285 296 T C -1.334 173.018 174.700 -0.580 0.000 1.019 296 T CA -0.496 61.420 62.100 -0.307 0.000 1.010 296 T CB 1.879 70.693 68.868 -0.091 0.000 1.022 296 T HN 0.942 nan 8.240 nan 0.000 0.466 297 H N 0.770 119.586 119.070 -0.424 0.000 2.961 297 H HA 0.261 4.820 4.556 0.006 0.000 0.278 297 H C -3.461 171.799 175.328 -0.114 0.000 1.338 297 H CA -0.960 54.890 56.048 -0.329 0.000 1.373 297 H CB 1.319 30.770 29.762 -0.519 0.000 1.915 297 H HN 0.430 nan 8.280 nan 0.000 0.500 298 P HA 0.064 nan 4.420 nan 0.000 0.268 298 P C 0.693 178.144 177.300 0.252 0.000 1.204 298 P CA 0.609 63.672 63.100 -0.062 0.000 0.768 298 P CB 0.714 32.290 31.700 -0.207 0.000 0.842 299 T N -1.356 113.277 114.554 0.132 0.000 3.044 299 T HA 0.016 4.370 4.350 0.006 0.000 0.250 299 T C 0.600 175.439 174.700 0.231 0.000 1.081 299 T CA 0.268 62.487 62.100 0.198 0.000 1.040 299 T CB -0.689 68.234 68.868 0.091 0.000 0.962 299 T HN 0.378 nan 8.240 nan 0.000 0.506 300 H N 1.697 120.792 119.070 0.041 0.000 2.964 300 H HA 0.167 4.726 4.556 0.005 0.000 0.328 300 H C 1.387 176.760 175.328 0.075 0.000 1.030 300 H CA -0.072 55.998 56.048 0.037 0.000 1.445 300 H CB 1.155 30.885 29.762 -0.053 0.000 1.449 300 H HN 0.209 nan 8.280 nan 0.000 0.581 301 S N 4.470 120.283 115.700 0.188 0.000 2.383 301 S HA -0.145 4.329 4.470 0.006 0.000 0.229 301 S C 1.611 176.357 174.600 0.243 0.000 1.030 301 S CA 1.486 59.796 58.200 0.184 0.000 1.002 301 S CB 0.032 63.323 63.200 0.151 0.000 0.829 301 S HN 0.875 nan 8.310 nan 0.000 0.467 302 W N 0.594 121.918 121.300 0.041 0.000 2.871 302 W HA 0.449 5.112 4.660 0.005 0.000 0.340 302 W C 0.321 176.885 176.519 0.075 0.000 1.058 302 W CA -0.324 57.047 57.345 0.044 0.000 1.633 302 W CB -0.426 29.041 29.460 0.011 0.000 1.067 302 W HN 0.262 nan 8.180 nan 0.000 0.554 303 Q N 1.667 121.075 119.800 -0.652 0.000 2.394 303 Q HA 0.400 4.743 4.340 0.006 0.000 0.273 303 Q C -0.701 175.138 176.000 -0.268 0.000 1.089 303 Q CA -0.837 54.538 55.803 -0.714 0.000 0.812 303 Q CB 2.380 30.478 28.738 -1.068 0.000 1.353 303 Q HN -0.114 nan 8.270 nan 0.000 0.438 304 R N 1.429 121.789 120.500 -0.234 0.000 3.688 304 R HA 0.363 4.707 4.340 0.006 0.000 0.194 304 R C -1.141 175.036 176.300 -0.205 0.000 1.677 304 R CA 0.318 56.322 56.100 -0.159 0.000 1.351 304 R CB -0.173 30.068 30.300 -0.098 0.000 1.338 304 R HN 0.457 nan 8.270 nan 0.000 0.731 305 A N 1.121 123.800 122.820 -0.236 0.000 2.566 305 A HA 0.515 4.839 4.320 0.006 0.000 0.292 305 A C -1.179 176.154 177.584 -0.419 0.000 1.112 305 A CA -0.827 50.994 52.037 -0.360 0.000 0.707 305 A CB 1.131 19.837 19.000 -0.489 0.000 1.302 305 A HN 0.507 nan 8.150 nan 0.000 0.409 306 D N -0.504 119.659 120.400 -0.394 0.000 3.729 306 D HA -0.118 4.525 4.640 0.006 0.000 0.242 306 D C -0.557 175.599 176.300 -0.240 0.000 1.091 306 D CA 0.770 54.579 54.000 -0.318 0.000 1.096 306 D CB -1.021 39.571 40.800 -0.347 0.000 0.901 306 D HN 0.699 nan 8.370 nan 0.000 0.416 307 L N 1.201 122.249 121.223 -0.293 0.000 2.534 307 L HA 0.419 4.762 4.340 0.006 0.000 0.271 307 L C 1.078 177.786 176.870 -0.269 0.000 1.178 307 L CA 0.974 55.621 54.840 -0.322 0.000 0.907 307 L CB 0.515 42.225 42.059 -0.581 0.000 1.164 307 L HN 0.353 nan 8.230 nan 0.000 0.482 308 G N 3.678 112.378 108.800 -0.168 0.000 2.498 308 G HA2 0.780 4.744 3.960 0.006 0.000 0.312 308 G HA3 0.780 4.744 3.960 0.006 0.000 0.312 308 G C -1.632 173.205 174.900 -0.106 0.000 1.230 308 G CA -0.303 44.683 45.100 -0.190 0.000 0.968 308 G HN 0.952 nan 8.290 nan 0.000 0.481 309 A N 0.303 123.044 122.820 -0.133 0.000 2.331 309 A HA 0.777 5.100 4.320 0.006 0.000 0.320 309 A C -1.544 176.224 177.584 0.307 0.000 1.138 309 A CA -0.562 51.551 52.037 0.126 0.000 0.790 309 A CB 0.818 19.857 19.000 0.064 0.000 1.206 309 A HN 0.568 nan 8.150 nan 0.000 0.470 310 Y N 1.326 121.872 120.300 0.411 0.000 2.468 310 Y HA 0.622 5.175 4.550 0.005 0.000 0.342 310 Y C -0.016 176.170 175.900 0.478 0.000 1.021 310 Y CA -1.078 57.317 58.100 0.490 0.000 1.079 310 Y CB 1.823 40.554 38.460 0.452 0.000 1.226 310 Y HN 0.608 nan 8.280 nan 0.000 0.460 311 L N 3.584 124.984 121.223 0.295 0.000 2.365 311 L HA 0.546 4.890 4.340 0.006 0.000 0.273 311 L C -1.299 175.439 176.870 -0.219 0.000 1.000 311 L CA -0.578 54.166 54.840 -0.160 0.000 0.819 311 L CB 1.909 43.286 42.059 -1.137 0.000 1.284 311 L HN 0.736 nan 8.230 nan 0.000 0.418 312 N N 6.222 124.642 118.700 -0.467 0.000 2.623 312 N HA 0.357 5.100 4.740 0.006 0.000 0.256 312 N C -2.226 172.784 175.510 -0.834 0.000 1.045 312 N CA -1.591 50.957 53.050 -0.836 0.000 0.863 312 N CB 2.061 39.622 38.487 -1.544 0.000 1.182 312 N HN 0.384 nan 8.380 nan 0.000 0.523 313 P HA 0.106 nan 4.420 nan 0.000 0.245 313 P C -0.121 176.639 177.300 -0.900 0.000 1.206 313 P CA 0.393 62.422 63.100 -1.785 0.000 0.781 313 P CB 0.648 31.322 31.700 -1.710 0.000 0.994 314 R N 0.816 120.977 120.500 -0.565 0.000 2.881 314 R HA 0.298 4.641 4.340 0.006 0.000 0.331 314 R C -2.334 173.790 176.300 -0.293 0.000 1.207 314 R CA -1.636 54.277 56.100 -0.311 0.000 1.265 314 R CB 0.575 30.728 30.300 -0.245 0.000 1.351 314 R HN 0.239 nan 8.270 nan 0.000 0.613 315 P HA 0.047 nan 4.420 nan 0.000 0.269 315 P C -2.131 175.083 177.300 -0.143 0.000 1.209 315 P CA -0.632 62.310 63.100 -0.263 0.000 0.776 315 P CB 0.923 32.494 31.700 -0.214 0.000 0.876 316 P HA 0.169 nan 4.420 nan 0.000 0.266 316 P C 0.201 177.411 177.300 -0.151 0.000 1.561 316 P CA -0.237 62.780 63.100 -0.138 0.000 1.089 316 P CB -0.013 31.667 31.700 -0.034 0.000 1.534 317 A N 2.478 125.198 122.820 -0.168 0.000 2.583 317 A HA 0.032 4.356 4.320 0.006 0.000 0.249 317 A C -1.175 176.326 177.584 -0.138 0.000 1.035 317 A CA -0.262 51.696 52.037 -0.132 0.000 0.777 317 A CB -0.451 18.465 19.000 -0.139 0.000 0.942 317 A HN 0.123 nan 8.150 nan 0.000 0.516 318 P HA -0.164 nan 4.420 nan 0.000 0.216 318 P C 1.258 178.645 177.300 0.146 0.000 1.153 318 P CA 1.447 64.626 63.100 0.131 0.000 0.848 318 P CB 0.164 31.915 31.700 0.084 0.000 0.787 319 E N -0.097 120.126 120.200 0.037 0.000 2.511 319 E HA 0.029 4.382 4.350 0.006 0.000 0.196 319 E C 1.304 177.897 176.600 -0.011 0.000 1.066 319 E CA 0.654 57.073 56.400 0.031 0.000 0.871 319 E CB -0.721 28.983 29.700 0.006 0.000 0.863 319 E HN 0.139 nan 8.360 nan 0.000 0.520 320 A N 0.400 123.158 122.820 -0.103 0.000 2.195 320 A HA 0.115 4.438 4.320 0.006 0.000 0.210 320 A C 0.400 177.860 177.584 -0.205 0.000 1.165 320 A CA -0.529 51.388 52.037 -0.201 0.000 0.806 320 A CB -0.605 18.202 19.000 -0.322 0.000 0.847 320 A HN 0.253 nan 8.150 nan 0.000 0.482 321 W N 2.018 123.264 121.300 -0.091 0.000 2.257 321 W HA 0.257 4.922 4.660 0.009 0.000 0.337 321 W C 1.124 177.640 176.519 -0.004 0.000 1.321 321 W CA 0.601 57.912 57.345 -0.056 0.000 1.267 321 W CB 0.600 30.022 29.460 -0.063 0.000 1.187 321 W HN 0.340 nan 8.180 nan 0.000 0.565 322 S N 1.953 117.847 115.700 0.324 0.000 2.713 322 S HA 0.359 4.832 4.470 0.006 0.000 0.277 322 S C 0.010 174.777 174.600 0.278 0.000 1.168 322 S CA -1.117 57.209 58.200 0.209 0.000 0.994 322 S CB 1.026 64.285 63.200 0.098 0.000 1.054 322 S HN 0.451 nan 8.310 nan 0.000 0.555 323 E N 1.867 122.166 120.200 0.165 0.000 2.392 323 E HA 0.309 4.662 4.350 0.006 0.000 0.259 323 E C -2.217 174.364 176.600 -0.031 0.000 1.108 323 E CA -1.699 54.754 56.400 0.088 0.000 0.916 323 E CB 0.008 29.741 29.700 0.055 0.000 0.989 323 E HN 0.515 nan 8.360 nan 0.000 0.432 324 P HA 0.134 nan 4.420 nan 0.000 0.288 324 P C -0.417 176.716 177.300 -0.278 0.000 1.267 324 P CA -0.374 62.359 63.100 -0.610 0.000 0.815 324 P CB 1.235 32.250 31.700 -1.140 0.000 0.989 325 V N 4.926 124.695 119.914 -0.241 0.000 2.539 325 V HA 0.220 4.343 4.120 0.006 0.000 0.292 325 V C 0.053 175.970 176.094 -0.295 0.000 1.045 325 V CA -1.100 61.033 62.300 -0.279 0.000 0.945 325 V CB 1.050 32.572 31.823 -0.502 0.000 0.993 325 V HN 0.435 nan 8.190 nan 0.000 0.464 326 L N 6.985 128.056 121.223 -0.253 0.000 2.315 326 L HA 0.260 4.603 4.340 0.006 0.000 0.283 326 L C 0.553 177.248 176.870 -0.293 0.000 1.089 326 L CA 0.111 54.806 54.840 -0.241 0.000 0.833 326 L CB 1.034 42.987 42.059 -0.176 0.000 1.170 326 L HN 0.797 nan 8.230 nan 0.000 0.442 327 L N 4.959 125.979 121.223 -0.339 0.000 2.221 327 L HA 0.287 4.630 4.340 0.006 0.000 0.202 327 L C 0.645 177.321 176.870 -0.323 0.000 1.074 327 L CA 0.306 54.903 54.840 -0.406 0.000 0.795 327 L CB 0.102 41.861 42.059 -0.500 0.000 0.960 327 L HN 0.694 nan 8.230 nan 0.000 0.458 328 A N 0.053 122.680 122.820 -0.322 0.000 2.455 328 A HA 0.486 4.809 4.320 0.006 0.000 0.300 328 A C -0.958 176.500 177.584 -0.208 0.000 1.040 328 A CA -0.518 51.371 52.037 -0.247 0.000 0.697 328 A CB 1.540 20.340 19.000 -0.334 0.000 1.265 328 A HN -0.001 nan 8.150 nan 0.000 0.407 329 K N 1.323 121.639 120.400 -0.139 0.000 2.098 329 K HA 0.653 4.976 4.320 0.006 0.000 0.258 329 K C 0.502 177.032 176.600 -0.118 0.000 0.973 329 K CA 0.828 57.035 56.287 -0.134 0.000 0.898 329 K CB 1.177 33.621 32.500 -0.093 0.000 1.057 329 K HN 2.179 nan 8.250 nan 0.000 0.447 330 G N 0.637 109.348 108.800 -0.150 0.000 2.631 330 G HA2 -0.211 3.752 3.960 0.006 0.000 0.504 330 G HA3 -0.211 3.752 3.960 0.006 0.000 0.504 330 G C -0.835 173.962 174.900 -0.173 0.000 1.306 330 G CA -0.371 44.651 45.100 -0.130 0.000 0.897 330 G HN 0.855 nan 8.290 nan 0.000 0.520 331 S N -1.307 114.301 115.700 -0.153 0.000 2.533 331 S HA 0.551 5.024 4.470 0.006 0.000 0.282 331 S C 0.217 174.721 174.600 -0.160 0.000 1.304 331 S CA 0.415 58.500 58.200 -0.191 0.000 1.063 331 S CB 0.583 63.655 63.200 -0.214 0.000 0.881 331 S HN 1.581 nan 8.310 nan 0.000 0.493 332 C N 2.380 121.580 119.300 -0.167 0.000 2.783 332 C HA 0.909 5.373 4.460 0.006 0.000 0.312 332 C C 0.907 175.844 174.990 -0.089 0.000 1.182 332 C CA -0.180 58.789 59.018 -0.081 0.000 1.432 332 C CB 0.992 28.645 27.740 -0.145 0.000 1.933 332 C HN 1.197 nan 8.230 nan 0.000 0.473 333 A N 1.129 123.963 122.820 0.023 0.000 3.044 333 A HA 0.763 5.086 4.320 0.006 0.000 0.200 333 A C -0.816 176.901 177.584 0.222 0.000 1.557 333 A CA -0.019 52.102 52.037 0.140 0.000 1.647 333 A CB -0.528 18.671 19.000 0.332 0.000 1.580 333 A HN 0.698 nan 8.150 nan 0.000 0.503 334 Y N 1.416 121.760 120.300 0.073 0.000 2.578 334 Y HA 0.383 4.937 4.550 0.006 0.000 0.339 334 Y C 1.167 177.132 175.900 0.109 0.000 1.231 334 Y CA 0.263 58.403 58.100 0.065 0.000 1.461 334 Y CB 0.352 38.868 38.460 0.094 0.000 1.323 334 Y HN 0.655 nan 8.280 nan 0.000 0.590 335 S N 0.552 116.376 115.700 0.207 0.000 2.638 335 S HA 0.697 5.171 4.470 0.006 0.000 0.274 335 S C -1.816 172.912 174.600 0.213 0.000 1.157 335 S CA -0.980 57.352 58.200 0.221 0.000 0.826 335 S CB 3.014 66.300 63.200 0.144 0.000 1.139 335 S HN 0.471 nan 8.310 nan 0.000 0.474 336 D N -0.211 120.344 120.400 0.259 0.000 2.927 336 D HA 0.574 5.217 4.640 0.006 0.000 0.219 336 D C -1.404 175.060 176.300 0.272 0.000 1.248 336 D CA -0.317 53.859 54.000 0.293 0.000 0.861 336 D CB 1.571 42.575 40.800 0.340 0.000 1.677 336 D HN 0.651 nan 8.370 nan 0.000 0.511 337 L N 2.130 123.487 121.223 0.223 0.000 2.330 337 L HA 0.655 4.998 4.340 0.006 0.000 0.271 337 L C -0.211 176.656 176.870 -0.005 0.000 1.013 337 L CA -0.773 54.155 54.840 0.147 0.000 0.816 337 L CB 1.738 43.881 42.059 0.140 0.000 1.287 337 L HN 0.217 nan 8.230 nan 0.000 0.435 338 Q N 0.986 120.832 119.800 0.077 0.000 2.309 338 Q HA 0.285 4.628 4.340 0.006 0.000 0.273 338 Q C -1.196 174.859 176.000 0.092 0.000 1.040 338 Q CA -0.415 55.421 55.803 0.055 0.000 0.834 338 Q CB 2.558 31.389 28.738 0.156 0.000 1.345 338 Q HN 0.593 nan 8.270 nan 0.000 0.414 339 S N 2.234 117.993 115.700 0.098 0.000 2.523 339 S HA 0.401 4.874 4.470 0.006 0.000 0.275 339 S C 0.469 174.935 174.600 -0.224 0.000 1.281 339 S CA -0.148 58.081 58.200 0.050 0.000 1.050 339 S CB 0.220 63.523 63.200 0.172 0.000 0.937 339 S HN 0.610 nan 8.310 nan 0.000 0.492 340 M N 4.645 123.952 119.600 -0.489 0.000 2.576 340 M HA 0.304 4.787 4.480 0.006 0.000 0.322 340 M C 0.955 176.877 176.300 -0.629 0.000 1.184 340 M CA 0.095 54.820 55.300 -0.958 0.000 0.967 340 M CB 0.058 32.108 32.600 -0.917 0.000 1.372 340 M HN 0.994 nan 8.290 nan 0.000 0.509 341 G N 0.548 109.147 108.800 -0.335 0.000 2.508 341 G HA2 -0.193 3.770 3.960 0.006 0.000 0.220 341 G HA3 -0.193 3.770 3.960 0.006 0.000 0.220 341 G C -0.446 174.331 174.900 -0.206 0.000 1.287 341 G CA -0.770 44.232 45.100 -0.164 0.000 0.916 341 G HN 0.234 nan 8.290 nan 0.000 0.574 342 T N 1.527 116.015 114.554 -0.110 0.000 2.817 342 T HA 0.581 4.934 4.350 0.006 0.000 0.293 342 T C 1.050 175.693 174.700 -0.095 0.000 0.964 342 T CA 0.666 62.704 62.100 -0.104 0.000 1.085 342 T CB 1.203 70.048 68.868 -0.039 0.000 0.921 342 T HN 1.412 nan 8.240 nan 0.000 0.502 343 G N 2.816 111.535 108.800 -0.135 0.000 2.580 343 G HA2 0.385 4.348 3.960 0.006 0.000 0.278 343 G HA3 0.385 4.348 3.960 0.006 0.000 0.278 343 G C -1.588 173.312 174.900 -0.000 0.000 1.212 343 G CA -1.560 43.485 45.100 -0.091 0.000 0.939 343 G HN 0.398 nan 8.290 nan 0.000 0.513 344 P HA -0.055 nan 4.420 nan 0.000 0.221 344 P C 0.768 178.089 177.300 0.035 0.000 1.145 344 P CA 1.455 64.614 63.100 0.098 0.000 0.795 344 P CB 0.172 31.958 31.700 0.143 0.000 0.775 345 D N -2.999 117.395 120.400 -0.011 0.000 2.340 345 D HA 0.199 4.842 4.640 0.006 0.000 0.217 345 D C 1.429 177.727 176.300 -0.004 0.000 1.081 345 D CA 0.332 54.327 54.000 -0.009 0.000 0.842 345 D CB -0.600 40.187 40.800 -0.020 0.000 0.934 345 D HN 0.177 nan 8.370 nan 0.000 0.511 346 G N 0.082 108.876 108.800 -0.010 0.000 2.268 346 G HA2 -0.300 3.664 3.960 0.006 0.000 0.240 346 G HA3 -0.300 3.664 3.960 0.006 0.000 0.240 346 G C 0.566 175.448 174.900 -0.031 0.000 1.010 346 G CA 0.346 45.438 45.100 -0.013 0.000 0.618 346 G HN 0.847 nan 8.290 nan 0.000 0.516 347 S N 0.651 116.326 115.700 -0.041 0.000 2.681 347 S HA 0.715 5.188 4.470 0.006 0.000 0.270 347 S C -2.520 171.981 174.600 -0.164 0.000 1.209 347 S CA -1.187 56.982 58.200 -0.053 0.000 0.988 347 S CB 1.970 65.171 63.200 0.002 0.000 1.006 347 S HN 0.124 nan 8.310 nan 0.000 0.558 348 P HA 0.224 nan 4.420 nan 0.000 0.268 348 P C -0.880 175.827 177.300 -0.989 0.000 1.204 348 P CA -0.248 62.530 63.100 -0.536 0.000 0.768 348 P CB 0.267 31.661 31.700 -0.510 0.000 0.842 349 L N 5.217 125.858 121.223 -0.970 0.000 2.325 349 L HA 0.598 4.941 4.340 0.006 0.000 0.279 349 L C -1.186 174.903 176.870 -1.302 0.000 1.054 349 L CA -0.051 54.217 54.840 -0.954 0.000 0.804 349 L CB 0.020 41.740 42.059 -0.566 0.000 1.200 349 L HN 0.161 nan 8.230 nan 0.000 0.436 350 F N 2.382 121.968 119.950 -0.608 0.000 2.556 350 F HA 0.717 5.246 4.527 0.004 0.000 0.314 350 F C 0.579 176.096 175.800 -0.472 0.000 1.106 350 F CA -0.800 56.820 58.000 -0.634 0.000 0.911 350 F CB 2.049 40.448 39.000 -1.002 0.000 1.190 350 F HN 0.552 nan 8.300 nan 0.000 0.448 351 G N 0.511 109.318 108.800 0.012 0.000 2.415 351 G HA2 0.537 4.500 3.960 0.006 0.000 0.327 351 G HA3 0.537 4.500 3.960 0.006 0.000 0.327 351 G C -1.854 173.226 174.900 0.301 0.000 1.182 351 G CA -0.756 44.477 45.100 0.222 0.000 0.924 351 G HN 0.879 nan 8.290 nan 0.000 0.470 352 C N 3.594 123.077 119.300 0.305 0.000 2.535 352 C HA 0.739 5.203 4.460 0.006 0.000 0.319 352 C C -1.001 174.243 174.990 0.424 0.000 1.171 352 C CA -0.804 58.428 59.018 0.357 0.000 1.394 352 C CB 0.539 28.494 27.740 0.358 0.000 1.990 352 C HN 0.683 nan 8.230 nan 0.000 0.466 353 L N 7.165 128.640 121.223 0.420 0.000 2.313 353 L HA 0.782 5.125 4.340 0.006 0.000 0.283 353 L C -0.652 176.425 176.870 0.345 0.000 1.013 353 L CA 0.029 55.082 54.840 0.355 0.000 0.816 353 L CB 1.163 43.420 42.059 0.331 0.000 1.236 353 L HN 0.777 nan 8.230 nan 0.000 0.419 354 Y N 1.034 121.422 120.300 0.147 0.000 2.571 354 Y HA 0.644 5.197 4.550 0.006 0.000 0.341 354 Y C -0.806 175.149 175.900 0.092 0.000 1.076 354 Y CA -1.221 56.945 58.100 0.110 0.000 1.029 354 Y CB 0.937 39.430 38.460 0.055 0.000 1.308 354 Y HN 0.580 nan 8.280 nan 0.000 0.461 355 E N 1.971 122.301 120.200 0.218 0.000 2.338 355 E HA 0.611 4.964 4.350 0.006 0.000 0.272 355 E C -0.673 175.985 176.600 0.097 0.000 1.029 355 E CA -0.216 56.259 56.400 0.124 0.000 0.872 355 E CB 1.229 31.058 29.700 0.216 0.000 1.015 355 E HN 0.833 nan 8.360 nan 0.000 0.417 356 A N 2.795 125.598 122.820 -0.029 0.000 2.588 356 A HA 0.479 4.803 4.320 0.006 0.000 0.290 356 A C -0.361 177.159 177.584 -0.108 0.000 1.136 356 A CA -0.656 51.357 52.037 -0.039 0.000 0.681 356 A CB 1.126 20.145 19.000 0.031 0.000 1.282 356 A HN 0.654 nan 8.150 nan 0.000 0.421 357 N N 0.119 118.759 118.700 -0.100 0.000 2.705 357 N HA -0.194 4.550 4.740 0.006 0.000 0.255 357 N C -0.111 175.323 175.510 -0.128 0.000 1.008 357 N CA 2.103 55.096 53.050 -0.094 0.000 0.742 357 N CB -1.073 37.385 38.487 -0.048 0.000 0.906 357 N HN 1.306 nan 8.380 nan 0.000 0.541 358 D N -0.343 119.904 120.400 -0.255 0.000 2.723 358 D HA -0.277 4.367 4.640 0.006 0.000 0.236 358 D C -0.522 175.666 176.300 -0.188 0.000 1.138 358 D CA 1.664 55.482 54.000 -0.303 0.000 0.676 358 D CB -1.481 39.264 40.800 -0.091 0.000 1.069 358 D HN 0.660 nan 8.370 nan 0.000 0.430 359 Y N -2.648 117.645 120.300 -0.011 0.000 4.272 359 Y HA -0.273 4.280 4.550 0.005 0.000 0.232 359 Y C 1.413 177.317 175.900 0.005 0.000 1.149 359 Y CA 1.043 59.135 58.100 -0.014 0.000 1.961 359 Y CB -2.280 36.157 38.460 -0.038 0.000 1.611 359 Y HN 0.471 nan 8.280 nan 0.000 0.682 360 E N 0.843 121.089 120.200 0.077 0.000 2.489 360 E HA 0.066 4.419 4.350 0.006 0.000 0.193 360 E C 0.803 177.451 176.600 0.080 0.000 1.057 360 E CA 0.847 57.292 56.400 0.076 0.000 0.866 360 E CB 0.341 30.062 29.700 0.035 0.000 0.916 360 E HN 0.742 nan 8.360 nan 0.000 0.500 361 E N -0.252 119.987 120.200 0.065 0.000 2.403 361 E HA 0.238 4.592 4.350 0.006 0.000 0.280 361 E C -1.263 175.343 176.600 0.010 0.000 1.101 361 E CA -0.746 55.683 56.400 0.048 0.000 0.856 361 E CB 0.715 30.407 29.700 -0.013 0.000 1.303 361 E HN -0.177 nan 8.360 nan 0.000 0.441 362 I N 1.741 122.321 120.570 0.017 0.000 2.362 362 I HA 0.366 4.539 4.170 0.006 0.000 0.289 362 I C -0.220 175.798 176.117 -0.164 0.000 0.994 362 I CA -1.035 60.252 61.300 -0.020 0.000 1.158 362 I CB 1.250 39.359 38.000 0.181 0.000 1.315 362 I HN 0.412 nan 8.210 nan 0.000 0.451 363 V N 6.737 126.397 119.914 -0.424 0.000 2.472 363 V HA 0.352 4.475 4.120 0.006 0.000 0.290 363 V C -0.378 175.567 176.094 -0.248 0.000 1.037 363 V CA -0.732 61.295 62.300 -0.454 0.000 0.908 363 V CB 2.010 33.369 31.823 -0.772 0.000 0.985 363 V HN 0.500 nan 8.190 nan 0.000 0.454 364 F N 6.053 125.891 119.950 -0.188 0.000 2.415 364 F HA 0.755 5.285 4.527 0.006 0.000 0.348 364 F C -0.869 175.014 175.800 0.139 0.000 1.119 364 F CA -0.932 57.068 58.000 -0.000 0.000 1.069 364 F CB 1.198 40.198 39.000 -0.001 0.000 1.124 364 F HN 0.339 nan 8.300 nan 0.000 0.472 365 L N 7.325 128.207 121.223 -0.568 0.000 2.381 365 L HA 0.628 4.971 4.340 0.006 0.000 0.268 365 L C -1.194 175.296 176.870 -0.633 0.000 0.997 365 L CA -0.619 53.976 54.840 -0.409 0.000 0.818 365 L CB 1.934 44.041 42.059 0.080 0.000 1.310 365 L HN 0.830 nan 8.230 nan 0.000 0.416 366 M N 5.315 124.692 119.600 -0.371 0.000 2.327 366 M HA 0.696 5.179 4.480 0.006 0.000 0.298 366 M C -1.825 174.545 176.300 0.118 0.000 1.065 366 M CA -0.438 54.752 55.300 -0.183 0.000 0.916 366 M CB 1.494 33.978 32.600 -0.193 0.000 1.630 366 M HN 0.549 nan 8.290 nan 0.000 0.442 367 F N 0.475 120.382 119.950 -0.072 0.000 2.817 367 F HA 0.847 5.377 4.527 0.005 0.000 0.317 367 F C -1.171 174.630 175.800 0.002 0.000 1.168 367 F CA -0.715 57.266 58.000 -0.032 0.000 0.911 367 F CB 0.904 39.895 39.000 -0.015 0.000 1.337 367 F HN 0.585 nan 8.300 nan 0.000 0.464 368 T N -0.632 113.966 114.554 0.072 0.000 2.940 368 T HA 0.432 4.786 4.350 0.006 0.000 0.288 368 T C 0.365 175.205 174.700 0.233 0.000 1.045 368 T CA -0.514 61.548 62.100 -0.062 0.000 1.018 368 T CB 1.752 70.576 68.868 -0.073 0.000 1.151 368 T HN 1.010 nan 8.240 nan 0.000 0.529 369 L N 0.818 122.160 121.223 0.197 0.000 2.079 369 L HA 0.103 4.446 4.340 0.006 0.000 0.210 369 L C 2.530 179.610 176.870 0.350 0.000 1.081 369 L CA 1.900 57.004 54.840 0.441 0.000 0.752 369 L CB -0.855 41.414 42.059 0.350 0.000 0.896 369 L HN 0.894 nan 8.230 nan 0.000 0.433 370 K N -1.123 119.397 120.400 0.199 0.000 2.097 370 K HA -0.175 4.148 4.320 0.006 0.000 0.205 370 K C 2.049 178.722 176.600 0.122 0.000 1.050 370 K CA 1.493 57.870 56.287 0.151 0.000 0.938 370 K CB -0.054 32.496 32.500 0.084 0.000 0.718 370 K HN 0.522 nan 8.250 nan 0.000 0.442 371 Q N -0.689 119.185 119.800 0.124 0.000 2.172 371 Q HA -0.071 4.272 4.340 0.006 0.000 0.200 371 Q C 1.845 177.854 176.000 0.014 0.000 0.964 371 Q CA 1.318 57.168 55.803 0.078 0.000 0.855 371 Q CB 0.123 28.931 28.738 0.117 0.000 0.918 371 Q HN 0.367 nan 8.270 nan 0.000 0.444 372 A N -0.442 122.412 122.820 0.057 0.000 1.997 372 A HA 0.105 4.428 4.320 0.006 0.000 0.212 372 A C 0.368 177.539 177.584 -0.688 0.000 1.178 372 A CA 0.350 52.201 52.037 -0.309 0.000 0.698 372 A CB 0.448 19.338 19.000 -0.184 0.000 0.842 372 A HN 0.253 nan 8.150 nan 0.000 0.458 373 F N -0.926 119.120 119.950 0.160 0.000 2.646 373 F HA 0.351 4.881 4.527 0.006 0.000 0.336 373 F C -2.155 173.728 175.800 0.139 0.000 1.437 373 F CA -1.943 56.142 58.000 0.143 0.000 1.142 373 F CB 1.182 40.297 39.000 0.192 0.000 1.530 373 F HN 0.010 nan 8.300 nan 0.000 0.591 374 P HA -0.262 nan 4.420 nan 0.000 0.216 374 P C 1.670 179.067 177.300 0.162 0.000 1.154 374 P CA 1.913 65.099 63.100 0.142 0.000 0.865 374 P CB 0.307 32.053 31.700 0.077 0.000 0.789 375 A N -1.794 121.127 122.820 0.169 0.000 2.216 375 A HA -0.082 4.242 4.320 0.006 0.000 0.214 375 A C 0.970 178.658 177.584 0.174 0.000 1.160 375 A CA 1.238 53.364 52.037 0.149 0.000 0.725 375 A CB -0.654 18.423 19.000 0.128 0.000 0.784 375 A HN 0.189 nan 8.150 nan 0.000 0.472 376 E N 0.000 120.347 120.200 0.245 0.000 2.725 376 E HA 0.000 4.353 4.350 0.006 0.000 0.291 376 E CA 0.000 56.572 56.400 0.286 0.000 0.976 376 E CB 0.000 29.870 29.700 0.283 0.000 0.812 376 E HN 0.000 nan 8.360 nan 0.000 0.440