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 2vus_1_F DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.006 176.000 0.009 0.000 1.003 3 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 3 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 4 Q N 1.871 121.667 119.800 -0.007 0.000 2.299 4 Q HA 0.337 4.677 4.340 -0.000 0.000 0.246 4 Q C -0.467 175.510 176.000 -0.037 0.000 0.935 4 Q CA -0.173 55.606 55.803 -0.040 0.000 0.887 4 Q CB 1.058 29.762 28.738 -0.058 0.000 1.223 4 Q HN 0.033 nan 8.270 nan 0.000 0.439 5 K N 2.191 122.528 120.400 -0.105 0.000 2.368 5 K HA 0.245 4.565 4.320 -0.000 0.000 0.282 5 K C 0.082 176.693 176.600 0.019 0.000 1.035 5 K CA 0.073 56.258 56.287 -0.171 0.000 0.973 5 K CB 0.579 32.843 32.500 -0.393 0.000 0.957 5 K HN 0.396 nan 8.250 nan 0.000 0.474 6 K N 0.745 121.302 120.400 0.262 0.000 2.258 6 K HA 0.381 4.701 4.320 -0.000 0.000 0.236 6 K C -0.308 176.464 176.600 0.286 0.000 1.008 6 K CA -0.820 55.630 56.287 0.272 0.000 0.869 6 K CB 1.243 33.865 32.500 0.203 0.000 1.171 6 K HN 0.348 nan 8.250 nan 0.000 0.447 7 T N 1.733 116.474 114.554 0.311 0.000 2.780 7 T HA 0.349 4.699 4.350 -0.000 0.000 0.294 7 T C 0.136 174.847 174.700 0.019 0.000 0.949 7 T CA -0.294 61.865 62.100 0.098 0.000 1.074 7 T CB 0.028 68.867 68.868 -0.049 0.000 0.910 7 T HN 0.275 nan 8.240 nan 0.000 0.501 8 I N 2.439 123.018 120.570 0.015 0.000 2.404 8 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 8 I C 0.259 176.401 176.117 0.042 0.000 0.992 8 I CA -1.064 60.211 61.300 -0.042 0.000 1.149 8 I CB 1.572 39.496 38.000 -0.127 0.000 1.315 8 I HN 0.619 nan 8.210 nan 0.000 0.446 9 A N 6.476 129.348 122.820 0.087 0.000 2.292 9 A HA 0.833 5.153 4.320 -0.000 0.000 0.319 9 A C -0.529 177.113 177.584 0.097 0.000 1.206 9 A CA -0.470 51.617 52.037 0.084 0.000 0.835 9 A CB 1.179 20.247 19.000 0.113 0.000 1.164 9 A HN 0.687 nan 8.150 nan 0.000 0.505 10 V N 0.974 120.927 119.914 0.066 0.000 3.012 10 V HA 0.872 4.992 4.120 -0.000 0.000 0.307 10 V C -0.363 175.769 176.094 0.062 0.000 1.166 10 V CA -0.419 61.944 62.300 0.104 0.000 0.974 10 V CB 1.121 33.052 31.823 0.180 0.000 1.040 10 V HN 1.572 nan 8.190 nan 0.000 0.428 11 V N 0.243 120.195 119.914 0.064 0.000 3.103 11 V HA 0.675 4.795 4.120 -0.000 0.000 0.318 11 V C 0.492 176.637 176.094 0.086 0.000 1.114 11 V CA -0.609 61.727 62.300 0.060 0.000 1.020 11 V CB 1.523 33.375 31.823 0.049 0.000 1.085 11 V HN 1.179 nan 8.190 nan 0.000 0.446 12 N N 0.188 118.942 118.700 0.090 0.000 2.705 12 N HA -0.237 4.503 4.740 -0.000 0.000 0.255 12 N C 1.248 176.812 175.510 0.090 0.000 1.008 12 N CA 0.869 53.974 53.050 0.092 0.000 0.742 12 N CB -0.559 37.979 38.487 0.086 0.000 0.906 12 N HN 1.273 nan 8.380 nan 0.000 0.541 13 A N -0.033 122.835 122.820 0.081 0.000 2.076 13 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 13 A C 2.171 179.784 177.584 0.048 0.000 1.160 13 A CA 2.185 54.261 52.037 0.065 0.000 0.653 13 A CB -0.420 18.609 19.000 0.047 0.000 0.801 13 A HN 0.660 nan 8.150 nan 0.000 0.455 14 T N -2.870 111.714 114.554 0.050 0.000 3.081 14 T HA 0.319 4.669 4.350 -0.000 0.000 0.255 14 T C 1.052 175.772 174.700 0.034 0.000 1.113 14 T CA 0.433 62.555 62.100 0.037 0.000 1.082 14 T CB -0.419 68.474 68.868 0.042 0.000 0.939 14 T HN 0.489 nan 8.240 nan 0.000 0.506 15 G N 0.766 109.595 108.800 0.049 0.000 2.554 15 G HA2 0.270 4.230 3.960 -0.000 0.000 0.238 15 G HA3 0.270 4.230 3.960 -0.000 0.000 0.238 15 G C 0.679 175.586 174.900 0.011 0.000 1.259 15 G CA -0.732 44.397 45.100 0.048 0.000 0.843 15 G HN 0.326 nan 8.290 nan 0.000 0.582 16 R N 0.225 120.695 120.500 -0.049 0.000 2.091 16 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 16 R C 2.815 179.041 176.300 -0.123 0.000 1.136 16 R CA 2.056 58.064 56.100 -0.153 0.000 0.959 16 R CB -0.142 29.919 30.300 -0.400 0.000 0.856 16 R HN 0.725 nan 8.270 nan 0.000 0.437 17 Q N -0.364 119.414 119.800 -0.037 0.000 2.050 17 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 17 Q C 2.221 178.168 176.000 -0.089 0.000 0.980 17 Q CA 1.628 57.420 55.803 -0.018 0.000 0.840 17 Q CB -0.149 28.709 28.738 0.201 0.000 0.898 17 Q HN 0.373 nan 8.270 nan 0.000 0.424 18 A N 1.192 124.052 122.820 0.066 0.000 1.873 18 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 18 A C 2.347 179.921 177.584 -0.017 0.000 1.186 18 A CA 1.524 53.603 52.037 0.070 0.000 0.616 18 A CB -0.930 18.168 19.000 0.164 0.000 0.823 18 A HN 0.391 nan 8.150 nan 0.000 0.442 19 A N -0.811 122.000 122.820 -0.016 0.000 1.940 19 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 19 A C 2.459 180.004 177.584 -0.064 0.000 1.176 19 A CA 2.285 54.303 52.037 -0.030 0.000 0.631 19 A CB -1.025 17.960 19.000 -0.025 0.000 0.814 19 A HN 0.503 nan 8.150 nan 0.000 0.446 20 S N -0.774 114.867 115.700 -0.098 0.000 2.351 20 S HA -0.179 4.291 4.470 -0.000 0.000 0.220 20 S C 1.947 176.457 174.600 -0.152 0.000 1.035 20 S CA 1.693 59.815 58.200 -0.129 0.000 1.031 20 S CB -0.485 62.621 63.200 -0.157 0.000 0.928 20 S HN 0.586 nan 8.310 nan 0.000 0.433 21 L N 1.804 122.911 121.223 -0.194 0.000 2.012 21 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 21 L C 2.038 178.850 176.870 -0.097 0.000 1.073 21 L CA 1.785 56.512 54.840 -0.189 0.000 0.748 21 L CB -0.704 41.196 42.059 -0.264 0.000 0.891 21 L HN 0.440 nan 8.230 nan 0.000 0.431 22 I N -0.626 119.907 120.570 -0.061 0.000 2.163 22 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 22 I C 2.659 178.761 176.117 -0.025 0.000 1.085 22 I CA 1.532 62.817 61.300 -0.024 0.000 1.347 22 I CB -0.446 37.549 38.000 -0.009 0.000 1.044 22 I HN 0.287 nan 8.210 nan 0.000 0.408 23 R N 0.223 120.698 120.500 -0.041 0.000 2.081 23 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 23 R C 2.306 178.583 176.300 -0.039 0.000 1.131 23 R CA 1.264 57.342 56.100 -0.038 0.000 0.960 23 R CB -0.639 29.633 30.300 -0.047 0.000 0.856 23 R HN 0.242 nan 8.270 nan 0.000 0.436 24 V N 1.181 121.056 119.914 -0.064 0.000 2.270 24 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 24 V C 2.521 178.617 176.094 0.004 0.000 1.043 24 V CA 1.955 64.215 62.300 -0.067 0.000 1.014 24 V CB -0.706 31.034 31.823 -0.139 0.000 0.645 24 V HN 0.403 nan 8.190 nan 0.000 0.447 25 A N 0.058 122.888 122.820 0.017 0.000 1.865 25 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 25 A C 2.443 180.145 177.584 0.196 0.000 1.191 25 A CA 2.360 54.473 52.037 0.127 0.000 0.623 25 A CB -1.020 17.971 19.000 -0.016 0.000 0.826 25 A HN 0.587 nan 8.150 nan 0.000 0.444 26 A N -0.144 122.734 122.820 0.097 0.000 1.892 26 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 26 A C 2.543 180.165 177.584 0.063 0.000 1.188 26 A CA 2.555 54.641 52.037 0.082 0.000 0.631 26 A CB -1.179 17.840 19.000 0.031 0.000 0.822 26 A HN 1.197 nan 8.150 nan 0.000 0.447 27 A N -0.289 122.554 122.820 0.039 0.000 1.883 27 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 27 A C 2.349 179.945 177.584 0.020 0.000 1.186 27 A CA 2.330 54.378 52.037 0.018 0.000 0.624 27 A CB -1.239 17.761 19.000 -0.000 0.000 0.822 27 A HN 1.322 nan 8.150 nan 0.000 0.444 28 V N -3.005 116.934 119.914 0.042 0.000 3.217 28 V HA 0.426 4.546 4.120 -0.000 0.000 0.264 28 V C 1.317 177.367 176.094 -0.073 0.000 1.135 28 V CA 1.861 64.163 62.300 0.005 0.000 1.142 28 V CB -0.236 31.613 31.823 0.044 0.000 0.754 28 V HN 1.565 nan 8.190 nan 0.000 0.484 29 G N -1.025 107.749 108.800 -0.043 0.000 2.227 29 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.168 29 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.168 29 G C -0.030 174.830 174.900 -0.066 0.000 1.006 29 G CA 0.050 45.107 45.100 -0.072 0.000 0.684 29 G HN 0.697 nan 8.290 nan 0.000 0.489 30 H N 0.528 119.642 119.070 0.074 0.000 2.551 30 H HA 0.346 4.902 4.556 -0.000 0.000 0.358 30 H C -0.095 175.355 175.328 0.203 0.000 1.151 30 H CA 0.144 56.242 56.048 0.084 0.000 1.374 30 H CB 0.579 30.365 29.762 0.040 0.000 1.473 30 H HN 0.372 nan 8.280 nan 0.000 0.574 31 H N 0.585 119.741 119.070 0.143 0.000 2.489 31 H HA 0.279 4.835 4.556 -0.000 0.000 0.322 31 H C -0.421 174.946 175.328 0.064 0.000 1.091 31 H CA -0.750 55.344 56.048 0.078 0.000 1.291 31 H CB 1.365 31.164 29.762 0.062 0.000 1.436 31 H HN 0.125 nan 8.280 nan 0.000 0.480 32 V N 4.727 124.715 119.914 0.123 0.000 2.459 32 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 32 V C -0.056 176.069 176.094 0.052 0.000 1.029 32 V CA -0.725 61.619 62.300 0.074 0.000 0.874 32 V CB 1.695 33.544 31.823 0.044 0.000 0.985 32 V HN 0.762 nan 8.190 nan 0.000 0.438 33 R N 3.132 123.682 120.500 0.085 0.000 2.337 33 R HA 0.803 5.143 4.340 -0.000 0.000 0.319 33 R C -0.592 175.786 176.300 0.129 0.000 0.954 33 R CA -0.249 55.940 56.100 0.148 0.000 0.840 33 R CB 1.920 32.352 30.300 0.220 0.000 1.164 33 R HN 0.822 nan 8.270 nan 0.000 0.472 34 A N 2.263 125.152 122.820 0.115 0.000 2.454 34 A HA 0.414 4.734 4.320 -0.000 0.000 0.302 34 A C -1.279 176.394 177.584 0.149 0.000 1.079 34 A CA -0.706 51.390 52.037 0.099 0.000 0.731 34 A CB 2.008 21.037 19.000 0.048 0.000 1.299 34 A HN 0.505 nan 8.150 nan 0.000 0.413 35 Q N 1.168 121.038 119.800 0.118 0.000 2.282 35 Q HA 0.627 4.967 4.340 -0.000 0.000 0.260 35 Q C -1.196 174.860 176.000 0.093 0.000 0.964 35 Q CA -0.447 55.430 55.803 0.123 0.000 0.880 35 Q CB 1.605 30.389 28.738 0.077 0.000 1.286 35 Q HN 1.146 nan 8.270 nan 0.000 0.445 36 V N 1.240 121.205 119.914 0.085 0.000 2.962 36 V HA 0.356 4.476 4.120 -0.000 0.000 0.313 36 V C 0.297 176.447 176.094 0.092 0.000 1.099 36 V CA -0.691 61.661 62.300 0.086 0.000 0.971 36 V CB 1.610 33.464 31.823 0.052 0.000 1.028 36 V HN 0.962 nan 8.190 nan 0.000 0.430 37 H N 1.337 120.428 119.070 0.035 0.000 2.403 37 H HA 0.383 4.939 4.556 -0.000 0.000 0.298 37 H C 1.068 176.413 175.328 0.028 0.000 1.059 37 H CA 1.852 57.920 56.048 0.033 0.000 1.363 37 H CB 0.568 30.350 29.762 0.032 0.000 1.410 37 H HN 0.850 nan 8.280 nan 0.000 0.528 38 S N -1.217 114.546 115.700 0.105 0.000 2.536 38 S HA 0.267 4.737 4.470 -0.000 0.000 0.271 38 S C 0.253 174.875 174.600 0.037 0.000 1.134 38 S CA -0.741 57.491 58.200 0.053 0.000 0.897 38 S CB 0.790 64.036 63.200 0.077 0.000 1.094 38 S HN 0.287 nan 8.310 nan 0.000 0.473 39 L N 2.552 123.784 121.223 0.015 0.000 2.599 39 L HA 0.208 4.548 4.340 -0.000 0.000 0.230 39 L C 0.426 177.303 176.870 0.010 0.000 1.141 39 L CA 0.585 55.428 54.840 0.005 0.000 0.877 39 L CB -0.168 41.886 42.059 -0.008 0.000 1.009 39 L HN 0.450 nan 8.230 nan 0.000 0.447 40 K N 0.798 121.210 120.400 0.020 0.000 2.234 40 K HA 0.580 4.900 4.320 -0.000 0.000 0.282 40 K C 0.134 176.750 176.600 0.027 0.000 1.039 40 K CA -0.043 56.257 56.287 0.021 0.000 0.928 40 K CB 1.397 33.912 32.500 0.025 0.000 1.039 40 K HN 0.077 nan 8.250 nan 0.000 0.470 41 G N 1.317 110.131 108.800 0.023 0.000 2.316 41 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.468 41 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.468 41 G C -0.243 174.670 174.900 0.020 0.000 1.523 41 G CA -1.010 44.105 45.100 0.026 0.000 0.972 41 G HN 0.344 nan 8.290 nan 0.000 0.667 42 L N 1.115 122.351 121.223 0.022 0.000 1.944 42 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 42 L C 3.189 180.067 176.870 0.013 0.000 1.075 42 L CA 2.316 57.166 54.840 0.017 0.000 0.767 42 L CB -0.951 41.121 42.059 0.021 0.000 0.890 42 L HN 0.737 nan 8.230 nan 0.000 0.434 43 I N -0.948 119.633 120.570 0.017 0.000 2.113 43 I HA -0.416 3.754 4.170 -0.000 0.000 0.242 43 I C 2.594 178.716 176.117 0.008 0.000 1.064 43 I CA 1.504 62.812 61.300 0.012 0.000 1.320 43 I CB -0.791 37.219 38.000 0.017 0.000 1.028 43 I HN 0.349 nan 8.210 nan 0.000 0.406 44 A N 1.452 124.280 122.820 0.013 0.000 1.859 44 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 44 A C 2.302 179.884 177.584 -0.004 0.000 1.198 44 A CA 2.396 54.438 52.037 0.008 0.000 0.629 44 A CB -1.037 17.972 19.000 0.015 0.000 0.830 44 A HN 0.686 nan 8.150 nan 0.000 0.446 45 E N -0.236 119.963 120.200 -0.002 0.000 2.118 45 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 45 E C 1.945 178.537 176.600 -0.013 0.000 0.992 45 E CA 1.466 57.861 56.400 -0.008 0.000 0.804 45 E CB -0.503 29.195 29.700 -0.003 0.000 0.741 45 E HN 0.786 nan 8.360 nan 0.000 0.458 46 E N 1.266 121.461 120.200 -0.008 0.000 2.023 46 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 46 E C 2.314 178.904 176.600 -0.018 0.000 1.003 46 E CA 1.611 58.004 56.400 -0.011 0.000 0.809 46 E CB -0.163 29.534 29.700 -0.006 0.000 0.755 46 E HN 0.420 nan 8.360 nan 0.000 0.449 47 L N 0.697 121.910 121.223 -0.018 0.000 2.353 47 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 47 L C 2.691 179.538 176.870 -0.038 0.000 1.133 47 L CA 0.833 55.658 54.840 -0.025 0.000 0.798 47 L CB -0.472 41.576 42.059 -0.019 0.000 0.922 47 L HN 0.241 nan 8.230 nan 0.000 0.445 48 Q N 0.987 120.765 119.800 -0.037 0.000 2.049 48 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 48 Q C 2.321 178.293 176.000 -0.046 0.000 0.971 48 Q CA 1.905 57.679 55.803 -0.049 0.000 0.833 48 Q CB -0.207 28.507 28.738 -0.040 0.000 0.896 48 Q HN 0.371 nan 8.270 nan 0.000 0.434 49 A N 0.648 123.448 122.820 -0.034 0.000 1.940 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 49 A C 0.949 178.513 177.584 -0.034 0.000 1.176 49 A CA 0.838 52.857 52.037 -0.030 0.000 0.631 49 A CB -0.843 18.144 19.000 -0.022 0.000 0.814 49 A HN 0.468 nan 8.150 nan 0.000 0.446 50 I N 0.769 121.319 120.570 -0.034 0.000 2.662 50 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 50 I C -1.353 174.736 176.117 -0.047 0.000 1.161 50 I CA -1.325 59.955 61.300 -0.034 0.000 1.415 50 I CB 0.662 38.645 38.000 -0.028 0.000 1.385 50 I HN 0.111 nan 8.210 nan 0.000 0.552 51 P HA -0.200 nan 4.420 nan 0.000 0.212 51 P C 0.392 177.634 177.300 -0.098 0.000 1.174 51 P CA 1.698 64.762 63.100 -0.060 0.000 0.934 51 P CB 0.037 31.712 31.700 -0.043 0.000 0.791 52 N N -1.171 117.468 118.700 -0.102 0.000 2.441 52 N HA 0.134 4.874 4.740 -0.000 0.000 0.225 52 N C -0.889 174.523 175.510 -0.162 0.000 1.208 52 N CA -0.229 52.699 53.050 -0.203 0.000 0.847 52 N CB -0.096 38.285 38.487 -0.177 0.000 1.121 52 N HN -0.038 nan 8.380 nan 0.000 0.479 53 V N 0.619 120.463 119.914 -0.116 0.000 2.417 53 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 53 V C 0.169 176.180 176.094 -0.139 0.000 1.024 53 V CA -0.542 61.701 62.300 -0.095 0.000 0.861 53 V CB 1.683 33.467 31.823 -0.065 0.000 0.985 53 V HN 0.055 nan 8.190 nan 0.000 0.436 54 T N 6.842 121.297 114.554 -0.164 0.000 2.779 54 T HA 0.645 4.995 4.350 -0.000 0.000 0.280 54 T C -0.329 174.114 174.700 -0.428 0.000 0.987 54 T CA -0.253 61.668 62.100 -0.299 0.000 0.966 54 T CB 0.846 69.534 68.868 -0.300 0.000 0.933 54 T HN 0.327 nan 8.240 nan 0.000 0.442 55 L N 3.034 123.965 121.223 -0.486 0.000 2.344 55 L HA 0.667 5.007 4.340 -0.000 0.000 0.272 55 L C -1.018 175.448 176.870 -0.675 0.000 1.035 55 L CA -0.935 53.656 54.840 -0.416 0.000 0.807 55 L CB 1.181 43.123 42.059 -0.195 0.000 1.237 55 L HN 0.571 nan 8.230 nan 0.000 0.442 56 F N 0.757 120.687 119.950 -0.033 0.000 2.577 56 F HA 0.305 4.832 4.527 -0.000 0.000 0.344 56 F C 0.141 175.916 175.800 -0.041 0.000 1.145 56 F CA -0.497 57.480 58.000 -0.039 0.000 0.996 56 F CB 1.416 40.387 39.000 -0.050 0.000 1.248 56 F HN 0.385 nan 8.300 nan 0.000 0.447 57 Q N 2.452 122.305 119.800 0.089 0.000 2.296 57 Q HA 0.594 4.934 4.340 -0.000 0.000 0.263 57 Q C 0.009 176.007 176.000 -0.003 0.000 1.026 57 Q CA -0.084 55.732 55.803 0.022 0.000 0.912 57 Q CB 0.999 29.734 28.738 -0.005 0.000 1.198 57 Q HN 0.986 nan 8.270 nan 0.000 0.407 58 G N 4.105 112.864 108.800 -0.067 0.000 2.340 58 G HA2 0.184 4.144 3.960 -0.000 0.000 0.298 58 G HA3 0.184 4.144 3.960 -0.000 0.000 0.298 58 G C -3.221 171.565 174.900 -0.190 0.000 1.498 58 G CA -0.889 44.139 45.100 -0.120 0.000 0.847 58 G HN 0.451 nan 8.290 nan 0.000 0.594 59 P HA 0.377 nan 4.420 nan 0.000 0.276 59 P C 0.649 177.979 177.300 0.049 0.000 1.252 59 P CA -0.571 62.490 63.100 -0.065 0.000 0.802 59 P CB 1.823 33.523 31.700 0.000 0.000 1.035 60 L N -0.006 121.292 121.223 0.125 0.000 2.298 60 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 60 L C 1.369 178.281 176.870 0.069 0.000 1.084 60 L CA 0.014 54.906 54.840 0.086 0.000 0.816 60 L CB -0.279 41.841 42.059 0.101 0.000 0.967 60 L HN 0.296 nan 8.230 nan 0.000 0.460 61 L N 1.842 123.114 121.223 0.082 0.000 2.584 61 L HA -0.018 4.322 4.340 -0.000 0.000 0.272 61 L C 0.503 177.397 176.870 0.040 0.000 1.195 61 L CA 0.740 55.615 54.840 0.059 0.000 0.920 61 L CB -0.737 41.360 42.059 0.065 0.000 1.173 61 L HN 0.301 nan 8.230 nan 0.000 0.489 62 N N 2.618 121.335 118.700 0.028 0.000 2.716 62 N HA -0.290 4.450 4.740 -0.000 0.000 0.250 62 N C -0.420 175.099 175.510 0.015 0.000 1.033 62 N CA 0.845 53.906 53.050 0.018 0.000 0.727 62 N CB -1.029 37.467 38.487 0.016 0.000 0.950 62 N HN 0.692 nan 8.380 nan 0.000 0.541 63 N N 0.033 118.742 118.700 0.016 0.000 2.703 63 N HA 0.240 4.980 4.740 -0.000 0.000 0.283 63 N C 0.514 176.024 175.510 0.000 0.000 1.851 63 N CA -0.343 52.709 53.050 0.004 0.000 0.826 63 N CB 0.593 39.080 38.487 0.001 0.000 1.239 63 N HN 0.004 nan 8.380 nan 0.000 0.495 64 V N 1.452 121.370 119.914 0.006 0.000 2.490 64 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 64 V C -0.816 175.274 176.094 -0.006 0.000 1.061 64 V CA 1.516 63.824 62.300 0.013 0.000 1.064 64 V CB -0.824 31.010 31.823 0.019 0.000 0.670 64 V HN 0.427 nan 8.190 nan 0.000 0.461 65 P HA -0.186 nan 4.420 nan 0.000 0.215 65 P C 2.003 179.253 177.300 -0.083 0.000 1.153 65 P CA 1.452 64.529 63.100 -0.038 0.000 0.853 65 P CB -0.007 31.675 31.700 -0.031 0.000 0.788 66 L N -1.561 119.606 121.223 -0.092 0.000 1.994 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 66 L C 2.281 179.015 176.870 -0.225 0.000 1.071 66 L CA 1.867 56.606 54.840 -0.168 0.000 0.745 66 L CB -0.563 41.432 42.059 -0.107 0.000 0.892 66 L HN -0.075 nan 8.230 nan 0.000 0.431 67 M N -0.473 119.049 119.600 -0.129 0.000 2.082 67 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 67 M C 1.823 178.076 176.300 -0.077 0.000 1.069 67 M CA 1.960 57.185 55.300 -0.125 0.000 1.102 67 M CB -0.789 31.843 32.600 0.053 0.000 1.336 67 M HN 0.291 nan 8.290 nan 0.000 0.404 68 D N -0.009 120.385 120.400 -0.011 0.000 2.104 68 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 68 D C 2.006 178.268 176.300 -0.063 0.000 0.994 68 D CA 1.677 55.694 54.000 0.029 0.000 0.830 68 D CB -0.383 40.421 40.800 0.006 0.000 0.959 68 D HN 0.332 nan 8.370 nan 0.000 0.452 69 T N 1.279 115.709 114.554 -0.206 0.000 2.746 69 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 69 T C 1.976 176.404 174.700 -0.453 0.000 1.039 69 T CA 0.443 62.339 62.100 -0.341 0.000 1.142 69 T CB -0.367 68.171 68.868 -0.550 0.000 0.866 69 T HN 0.023 nan 8.240 nan 0.000 0.444 70 L N 0.647 121.527 121.223 -0.572 0.000 1.997 70 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 70 L C 1.645 178.321 176.870 -0.323 0.000 1.074 70 L CA 1.914 56.430 54.840 -0.540 0.000 0.763 70 L CB -0.687 40.976 42.059 -0.660 0.000 0.890 70 L HN 0.221 nan 8.230 nan 0.000 0.434 71 F N -0.121 119.796 119.950 -0.054 0.000 2.811 71 F HA 0.106 4.633 4.527 -0.000 0.000 0.301 71 F C 1.094 176.874 175.800 -0.033 0.000 1.151 71 F CA -0.338 57.653 58.000 -0.015 0.000 1.412 71 F CB -0.839 38.168 39.000 0.011 0.000 1.113 71 F HN 0.111 nan 8.300 nan 0.000 0.579 72 E N 0.414 120.669 120.200 0.092 0.000 2.406 72 E HA 0.247 4.597 4.350 -0.000 0.000 0.258 72 E C 1.281 177.901 176.600 0.032 0.000 1.043 72 E CA 0.586 57.018 56.400 0.053 0.000 0.929 72 E CB 0.016 29.727 29.700 0.018 0.000 0.969 72 E HN 0.438 nan 8.360 nan 0.000 0.462 73 G N 2.703 111.505 108.800 0.002 0.000 2.155 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 73 G C 0.261 174.991 174.900 -0.284 0.000 0.983 73 G CA 0.075 45.127 45.100 -0.080 0.000 0.676 73 G HN 0.717 nan 8.290 nan 0.000 0.528 74 A N -0.013 122.715 122.820 -0.152 0.000 2.328 74 A HA 0.711 5.031 4.320 -0.000 0.000 0.284 74 A C 0.959 178.419 177.584 -0.206 0.000 1.160 74 A CA 0.129 52.070 52.037 -0.161 0.000 0.818 74 A CB 0.321 19.405 19.000 0.140 0.000 1.087 74 A HN 0.454 nan 8.150 nan 0.000 0.504 75 H N 2.102 121.213 119.070 0.069 0.000 2.729 75 H HA 0.336 4.892 4.556 -0.000 0.000 0.263 75 H C -0.144 175.202 175.328 0.029 0.000 0.961 75 H CA 0.466 56.541 56.048 0.044 0.000 1.217 75 H CB 0.240 30.014 29.762 0.020 0.000 1.447 75 H HN 0.489 nan 8.280 nan 0.000 0.496 76 L N 0.105 121.360 121.223 0.054 0.000 2.350 76 L HA 0.762 5.102 4.340 -0.000 0.000 0.260 76 L C -0.749 176.120 176.870 -0.001 0.000 1.015 76 L CA -1.237 53.546 54.840 -0.096 0.000 0.821 76 L CB 2.635 44.303 42.059 -0.650 0.000 1.370 76 L HN -0.008 nan 8.230 nan 0.000 0.416 77 A N 1.325 124.203 122.820 0.096 0.000 2.517 77 A HA 0.717 5.037 4.320 -0.000 0.000 0.297 77 A C -1.948 175.753 177.584 0.195 0.000 1.050 77 A CA -0.325 51.818 52.037 0.177 0.000 0.694 77 A CB 1.597 20.783 19.000 0.310 0.000 1.277 77 A HN 0.564 nan 8.150 nan 0.000 0.400 78 F N 4.204 124.197 119.950 0.073 0.000 2.445 78 F HA 0.701 5.228 4.527 -0.000 0.000 0.348 78 F C -1.270 174.500 175.800 -0.050 0.000 1.125 78 F CA -0.859 57.146 58.000 0.008 0.000 0.983 78 F CB 0.872 39.915 39.000 0.072 0.000 1.198 78 F HN 0.384 nan 8.300 nan 0.000 0.436 79 I N 5.187 125.214 120.570 -0.905 0.000 2.378 79 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 79 I C -0.993 174.690 176.117 -0.722 0.000 0.992 79 I CA -0.684 60.286 61.300 -0.551 0.000 1.154 79 I CB 1.510 39.434 38.000 -0.127 0.000 1.315 79 I HN 0.643 nan 8.210 nan 0.000 0.448 80 N N 3.998 122.444 118.700 -0.423 0.000 2.594 80 N HA 0.275 5.015 4.740 -0.000 0.000 0.280 80 N C -0.529 174.945 175.510 -0.060 0.000 1.156 80 N CA -0.320 52.547 53.050 -0.305 0.000 0.831 80 N CB 1.191 39.569 38.487 -0.182 0.000 1.379 80 N HN 0.692 nan 8.380 nan 0.000 0.536 81 T N -0.194 114.369 114.554 0.015 0.000 2.847 81 T HA 0.712 5.062 4.350 -0.000 0.000 0.279 81 T C -0.059 174.686 174.700 0.074 0.000 0.984 81 T CA -0.415 61.735 62.100 0.083 0.000 0.988 81 T CB 1.221 70.178 68.868 0.150 0.000 1.040 81 T HN 0.329 nan 8.240 nan 0.000 0.528 82 T N 0.145 114.741 114.554 0.071 0.000 2.893 82 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 82 T C 1.317 176.047 174.700 0.051 0.000 1.027 82 T CA -0.517 61.618 62.100 0.060 0.000 0.988 82 T CB 1.718 70.608 68.868 0.036 0.000 1.043 82 T HN 0.751 nan 8.240 nan 0.000 0.461 83 S N 1.432 117.165 115.700 0.054 0.000 2.474 83 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 83 S C 1.675 176.287 174.600 0.019 0.000 0.997 83 S CA 0.401 58.628 58.200 0.045 0.000 0.949 83 S CB -0.384 62.848 63.200 0.053 0.000 0.766 83 S HN 0.614 nan 8.310 nan 0.000 0.517 84 Q N 1.703 121.502 119.800 -0.001 0.000 2.135 84 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 84 Q C 2.521 178.488 176.000 -0.054 0.000 0.981 84 Q CA 1.731 57.515 55.803 -0.032 0.000 0.856 84 Q CB -0.919 27.786 28.738 -0.055 0.000 0.902 84 Q HN 0.776 nan 8.270 nan 0.000 0.425 85 A N 0.094 122.882 122.820 -0.054 0.000 1.968 85 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 85 A C 1.319 178.913 177.584 0.016 0.000 1.169 85 A CA 1.736 53.745 52.037 -0.048 0.000 0.638 85 A CB -0.165 18.835 19.000 -0.001 0.000 0.812 85 A HN 0.490 nan 8.150 nan 0.000 0.446 86 G N -1.239 107.575 108.800 0.024 0.000 2.553 86 G HA2 0.190 4.150 3.960 -0.000 0.000 0.106 86 G HA3 0.190 4.150 3.960 -0.000 0.000 0.106 86 G C -1.643 173.278 174.900 0.036 0.000 1.126 86 G CA 0.066 45.186 45.100 0.032 0.000 1.075 86 G HN 0.130 nan 8.290 nan 0.000 0.472 87 D N 1.097 121.518 120.400 0.034 0.000 2.344 87 D HA 0.260 4.900 4.640 -0.000 0.000 0.253 87 D C 1.192 177.516 176.300 0.040 0.000 1.255 87 D CA 0.040 54.059 54.000 0.031 0.000 0.894 87 D CB 1.217 42.027 40.800 0.018 0.000 1.067 87 D HN 0.466 nan 8.370 nan 0.000 0.492 88 E N 2.859 123.092 120.200 0.056 0.000 2.072 88 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 88 E C 1.898 178.536 176.600 0.063 0.000 0.985 88 E CA 0.720 57.168 56.400 0.080 0.000 0.801 88 E CB 0.301 30.068 29.700 0.111 0.000 0.750 88 E HN 0.649 nan 8.360 nan 0.000 0.452 89 I N 0.914 121.505 120.570 0.034 0.000 2.179 89 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 89 I C 2.569 178.642 176.117 -0.072 0.000 1.088 89 I CA 0.928 62.217 61.300 -0.018 0.000 1.357 89 I CB -0.324 37.662 38.000 -0.023 0.000 1.051 89 I HN 0.073 nan 8.210 nan 0.000 0.409 90 A N 1.195 123.985 122.820 -0.049 0.000 1.858 90 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 90 A C 2.292 179.852 177.584 -0.041 0.000 1.190 90 A CA 1.598 53.597 52.037 -0.064 0.000 0.617 90 A CB -0.868 18.113 19.000 -0.031 0.000 0.827 90 A HN 0.359 nan 8.150 nan 0.000 0.443 91 I N -0.277 120.298 120.570 0.007 0.000 2.226 91 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 91 I C 2.694 178.846 176.117 0.058 0.000 1.100 91 I CA 1.175 62.501 61.300 0.043 0.000 1.374 91 I CB -0.588 37.453 38.000 0.070 0.000 1.057 91 I HN 0.399 nan 8.210 nan 0.000 0.413 92 G N 0.583 109.412 108.800 0.049 0.000 2.422 92 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 92 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 92 G C 1.765 176.646 174.900 -0.031 0.000 1.146 92 G CA 0.556 45.683 45.100 0.045 0.000 0.769 92 G HN 0.305 nan 8.290 nan 0.000 0.547 93 K N 0.001 120.312 120.400 -0.148 0.000 2.103 93 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 93 K C 2.027 178.558 176.600 -0.116 0.000 1.052 93 K CA 1.030 57.117 56.287 -0.333 0.000 0.945 93 K CB -0.033 32.063 32.500 -0.674 0.000 0.722 93 K HN 0.089 nan 8.250 nan 0.000 0.443 94 D N 1.152 121.525 120.400 -0.045 0.000 2.144 94 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 94 D C 1.901 178.268 176.300 0.112 0.000 0.978 94 D CA 0.820 54.836 54.000 0.027 0.000 0.833 94 D CB -0.036 40.781 40.800 0.028 0.000 0.961 94 D HN 0.088 nan 8.370 nan 0.000 0.470 95 L N 0.505 121.827 121.223 0.165 0.000 2.027 95 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 95 L C 2.499 179.511 176.870 0.236 0.000 1.074 95 L CA 1.144 56.186 54.840 0.336 0.000 0.745 95 L CB -0.407 41.886 42.059 0.391 0.000 0.898 95 L HN -0.023 nan 8.230 nan 0.000 0.433 96 A N -0.276 122.606 122.820 0.104 0.000 1.940 96 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 96 A C 1.913 179.424 177.584 -0.122 0.000 1.176 96 A CA 1.996 53.960 52.037 -0.122 0.000 0.631 96 A CB -0.480 18.541 19.000 0.036 0.000 0.814 96 A HN 0.379 nan 8.150 nan 0.000 0.446 97 D N -0.048 120.372 120.400 0.033 0.000 2.144 97 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 97 D C 2.260 178.536 176.300 -0.040 0.000 0.978 97 D CA 1.413 55.423 54.000 0.016 0.000 0.833 97 D CB -0.385 40.456 40.800 0.068 0.000 0.961 97 D HN 0.425 nan 8.370 nan 0.000 0.470 98 A N 1.274 124.102 122.820 0.013 0.000 1.873 98 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 98 A C 2.346 179.798 177.584 -0.220 0.000 1.186 98 A CA 2.098 54.173 52.037 0.063 0.000 0.616 98 A CB -0.751 18.470 19.000 0.368 0.000 0.823 98 A HN 0.217 nan 8.150 nan 0.000 0.442 99 A N -0.152 122.243 122.820 -0.708 0.000 1.917 99 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 99 A C 2.158 179.431 177.584 -0.518 0.000 1.182 99 A CA 2.210 53.551 52.037 -1.159 0.000 0.633 99 A CB -0.478 17.825 19.000 -1.161 0.000 0.819 99 A HN 0.561 nan 8.150 nan 0.000 0.448 100 K N -0.858 119.325 120.400 -0.360 0.000 2.103 100 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 100 K C 2.265 178.780 176.600 -0.142 0.000 1.052 100 K CA 0.835 56.987 56.287 -0.225 0.000 0.945 100 K CB -0.140 32.243 32.500 -0.196 0.000 0.722 100 K HN 0.380 nan 8.250 nan 0.000 0.443 101 R N -0.127 120.304 120.500 -0.115 0.000 2.115 101 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 101 R C 2.173 178.447 176.300 -0.042 0.000 1.111 101 R CA 1.029 57.095 56.100 -0.056 0.000 0.976 101 R CB -0.151 30.136 30.300 -0.023 0.000 0.870 101 R HN 0.220 nan 8.270 nan 0.000 0.445 102 A N 0.019 122.803 122.820 -0.061 0.000 1.969 102 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 102 A C 1.745 179.316 177.584 -0.021 0.000 1.169 102 A CA 1.380 53.407 52.037 -0.017 0.000 0.635 102 A CB -0.531 18.470 19.000 0.003 0.000 0.810 102 A HN 0.473 nan 8.150 nan 0.000 0.445 103 G N -1.568 107.201 108.800 -0.052 0.000 2.186 103 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.266 103 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.266 103 G C 0.941 175.840 174.900 -0.001 0.000 0.982 103 G CA 1.903 46.984 45.100 -0.031 0.000 0.670 103 G HN 1.440 nan 8.290 nan 0.000 0.533 104 T N -2.180 112.382 114.554 0.013 0.000 3.054 104 T HA 0.538 4.888 4.350 -0.000 0.000 0.255 104 T C 0.906 175.663 174.700 0.094 0.000 1.035 104 T CA -0.204 61.937 62.100 0.069 0.000 0.941 104 T CB 0.564 69.483 68.868 0.085 0.000 1.026 104 T HN 0.205 nan 8.240 nan 0.000 0.533 105 I N 2.969 123.565 120.570 0.044 0.000 2.533 105 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 105 I C 1.155 177.337 176.117 0.108 0.000 1.109 105 I CA 0.291 61.642 61.300 0.084 0.000 1.412 105 I CB 0.791 38.812 38.000 0.034 0.000 1.396 105 I HN 0.365 nan 8.210 nan 0.000 0.543 106 Q N 4.219 124.116 119.800 0.162 0.000 2.396 106 Q HA 0.144 4.484 4.340 -0.000 0.000 0.220 106 Q C 0.186 176.328 176.000 0.236 0.000 0.900 106 Q CA 0.510 56.403 55.803 0.151 0.000 0.925 106 Q CB 0.740 29.556 28.738 0.130 0.000 1.065 106 Q HN 0.610 nan 8.270 nan 0.000 0.535 107 H N -0.599 118.584 119.070 0.190 0.000 3.181 107 H HA 0.195 4.751 4.556 -0.000 0.000 0.331 107 H C -2.046 173.498 175.328 0.361 0.000 0.988 107 H CA -0.771 55.443 56.048 0.276 0.000 1.449 107 H CB 1.091 31.086 29.762 0.387 0.000 1.749 107 H HN 0.066 nan 8.280 nan 0.000 0.501 108 Y N 7.081 127.528 120.300 0.245 0.000 2.478 108 Y HA 0.354 4.904 4.550 -0.000 0.000 0.329 108 Y C -0.983 174.904 175.900 -0.021 0.000 0.967 108 Y CA -0.662 57.505 58.100 0.111 0.000 1.255 108 Y CB 0.234 38.723 38.460 0.048 0.000 1.103 108 Y HN 0.500 nan 8.280 nan 0.000 0.497 109 I N 7.193 127.635 120.570 -0.214 0.000 2.325 109 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 109 I C -1.009 174.894 176.117 -0.357 0.000 1.019 109 I CA -0.666 60.456 61.300 -0.297 0.000 1.302 109 I CB 0.630 38.461 38.000 -0.282 0.000 1.401 109 I HN 0.548 nan 8.210 nan 0.000 0.485 110 Y N 5.976 126.077 120.300 -0.333 0.000 2.364 110 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 110 Y C 0.108 175.956 175.900 -0.087 0.000 0.975 110 Y CA -0.688 57.292 58.100 -0.201 0.000 1.089 110 Y CB 1.870 40.457 38.460 0.211 0.000 1.192 110 Y HN 0.480 nan 8.280 nan 0.000 0.454 111 S N 4.648 119.817 115.700 -0.885 0.000 2.416 111 S HA 0.409 4.879 4.470 -0.000 0.000 0.287 111 S C -0.397 173.720 174.600 -0.806 0.000 1.139 111 S CA -0.176 57.669 58.200 -0.593 0.000 1.058 111 S CB -0.199 62.774 63.200 -0.379 0.000 0.967 111 S HN 0.713 nan 8.310 nan 0.000 0.495 112 S N 4.490 119.837 115.700 -0.588 0.000 2.664 112 S HA 0.810 5.280 4.470 -0.000 0.000 0.304 112 S C -0.857 173.253 174.600 -0.818 0.000 1.099 112 S CA -0.759 57.106 58.200 -0.559 0.000 1.003 112 S CB 0.687 63.678 63.200 -0.347 0.000 1.092 112 S HN 0.726 nan 8.310 nan 0.000 0.525 113 M N 2.989 122.377 119.600 -0.354 0.000 2.619 113 M HA 0.518 4.998 4.480 -0.000 0.000 0.297 113 M C -2.646 173.810 176.300 0.260 0.000 1.229 113 M CA -2.459 52.784 55.300 -0.095 0.000 0.860 113 M CB 1.738 34.267 32.600 -0.119 0.000 1.741 113 M HN 0.446 nan 8.290 nan 0.000 0.462 114 P HA 0.163 nan 4.420 nan 0.000 0.276 114 P C -1.024 176.347 177.300 0.118 0.000 1.244 114 P CA -0.118 63.074 63.100 0.154 0.000 0.801 114 P CB 0.845 32.572 31.700 0.045 0.000 1.006 115 D N 0.124 120.486 120.400 -0.064 0.000 2.427 115 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 115 D C 0.812 177.135 176.300 0.038 0.000 1.076 115 D CA -0.364 53.665 54.000 0.047 0.000 0.849 115 D CB 0.192 40.972 40.800 -0.033 0.000 1.052 115 D HN 0.254 nan 8.370 nan 0.000 0.515 116 H N 0.944 120.167 119.070 0.254 0.000 2.456 116 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 116 H C 1.717 177.161 175.328 0.194 0.000 1.079 116 H CA 1.619 57.890 56.048 0.372 0.000 1.322 116 H CB 0.312 30.285 29.762 0.353 0.000 1.388 116 H HN 0.332 nan 8.280 nan 0.000 0.538 117 S N 0.228 115.998 115.700 0.116 0.000 2.881 117 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 117 S C 0.862 175.329 174.600 -0.222 0.000 0.965 117 S CA 0.231 58.410 58.200 -0.034 0.000 0.998 117 S CB -0.489 62.706 63.200 -0.007 0.000 0.795 117 S HN 0.389 nan 8.310 nan 0.000 0.518 118 L N -1.173 119.774 121.223 -0.459 0.000 3.259 118 L HA 0.396 4.736 4.340 -0.000 0.000 0.292 118 L C -0.177 176.083 176.870 -1.017 0.000 1.219 118 L CA -0.110 54.289 54.840 -0.736 0.000 1.035 118 L CB 0.257 41.779 42.059 -0.894 0.000 1.424 118 L HN 0.285 nan 8.230 nan 0.000 0.603 119 Y N 0.055 120.216 120.300 -0.231 0.000 2.672 119 Y HA 0.640 5.190 4.550 -0.000 0.000 0.252 119 Y C 0.924 176.301 175.900 -0.871 0.000 1.132 119 Y CA -0.687 57.217 58.100 -0.327 0.000 1.228 119 Y CB 1.355 39.782 38.460 -0.056 0.000 1.310 119 Y HN 0.005 nan 8.280 nan 0.000 0.549 120 G N 0.312 108.519 108.800 -0.988 0.000 2.328 120 G HA2 0.185 4.145 3.960 -0.000 0.000 0.299 120 G HA3 0.185 4.145 3.960 -0.000 0.000 0.299 120 G C -2.942 171.245 174.900 -1.189 0.000 1.435 120 G CA -1.130 43.082 45.100 -1.481 0.000 0.865 120 G HN -0.304 nan 8.290 nan 0.000 0.601 121 P HA 0.116 nan 4.420 nan 0.000 0.251 121 P C -0.739 176.335 177.300 -0.377 0.000 1.624 121 P CA 0.329 63.155 63.100 -0.455 0.000 0.907 121 P CB -0.423 31.116 31.700 -0.269 0.000 1.867 122 W N 1.350 122.479 121.300 -0.285 0.000 2.781 122 W HA 0.401 5.061 4.660 -0.000 0.000 0.345 122 W C -1.956 174.484 176.519 -0.131 0.000 1.085 122 W CA -2.877 54.281 57.345 -0.311 0.000 1.198 122 W CB 0.331 29.655 29.460 -0.227 0.000 1.423 122 W HN -0.034 nan 8.180 nan 0.000 0.532 123 P HA 0.386 nan 4.420 nan 0.000 0.286 123 P C -0.914 176.454 177.300 0.112 0.000 1.293 123 P CA -0.247 62.900 63.100 0.078 0.000 0.770 123 P CB 0.903 32.623 31.700 0.033 0.000 1.206 124 A N 0.208 123.078 122.820 0.083 0.000 2.303 124 A HA 0.447 4.767 4.320 -0.000 0.000 0.320 124 A C -0.246 177.377 177.584 0.065 0.000 1.192 124 A CA -0.748 51.366 52.037 0.129 0.000 0.821 124 A CB 0.423 19.490 19.000 0.111 0.000 1.188 124 A HN 0.265 nan 8.150 nan 0.000 0.492 125 V N 5.437 125.394 119.914 0.073 0.000 2.403 125 V HA 0.077 4.197 4.120 -0.000 0.000 0.265 125 V C -1.402 174.661 176.094 -0.052 0.000 1.034 125 V CA -0.605 61.610 62.300 -0.141 0.000 1.036 125 V CB 0.545 32.069 31.823 -0.499 0.000 1.032 125 V HN 0.814 nan 8.190 nan 0.000 0.478 126 P HA -0.235 nan 4.420 nan 0.000 0.222 126 P C 1.496 178.824 177.300 0.048 0.000 1.155 126 P CA 1.913 65.017 63.100 0.007 0.000 0.890 126 P CB 0.040 31.732 31.700 -0.013 0.000 0.790 127 M N -4.432 115.168 119.600 -0.000 0.000 2.495 127 M HA 0.029 4.509 4.480 -0.000 0.000 0.237 127 M C 0.988 177.497 176.300 0.349 0.000 1.131 127 M CA 0.567 55.934 55.300 0.111 0.000 1.032 127 M CB -0.073 32.565 32.600 0.064 0.000 1.513 127 M HN 0.033 nan 8.290 nan 0.000 0.488 128 W N 0.159 121.532 121.300 0.121 0.000 2.924 128 W HA 0.361 5.021 4.660 -0.000 0.000 0.273 128 W C 2.574 179.189 176.519 0.159 0.000 1.046 128 W CA 0.437 57.867 57.345 0.142 0.000 1.788 128 W CB -1.368 28.198 29.460 0.177 0.000 1.127 128 W HN 0.116 nan 8.180 nan 0.000 0.571 129 A N 1.467 124.537 122.820 0.417 0.000 1.884 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 129 A C -0.055 177.694 177.584 0.276 0.000 1.197 129 A CA 2.612 54.831 52.037 0.304 0.000 0.637 129 A CB -2.126 17.009 19.000 0.225 0.000 0.827 129 A HN 0.144 nan 8.150 nan 0.000 0.450 130 P HA -0.226 nan 4.420 nan 0.000 0.218 130 P C 1.109 178.534 177.300 0.208 0.000 1.152 130 P CA 1.952 65.160 63.100 0.180 0.000 0.857 130 P CB -0.124 31.667 31.700 0.152 0.000 0.787 131 K N -2.151 118.409 120.400 0.266 0.000 2.097 131 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 131 K C 1.995 178.792 176.600 0.329 0.000 1.049 131 K CA 1.113 57.598 56.287 0.330 0.000 0.933 131 K CB -0.698 31.962 32.500 0.266 0.000 0.717 131 K HN 0.093 nan 8.250 nan 0.000 0.442 132 F N 2.333 122.363 119.950 0.132 0.000 2.126 132 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 132 F C 2.195 178.010 175.800 0.025 0.000 1.096 132 F CA 1.504 59.552 58.000 0.080 0.000 1.255 132 F CB -0.572 38.498 39.000 0.117 0.000 0.997 132 F HN -0.061 nan 8.300 nan 0.000 0.479 133 T N -0.279 114.330 114.554 0.092 0.000 2.720 133 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 133 T C 2.229 176.881 174.700 -0.079 0.000 1.037 133 T CA 1.635 63.725 62.100 -0.016 0.000 1.144 133 T CB -0.604 68.290 68.868 0.043 0.000 0.864 133 T HN 0.105 nan 8.240 nan 0.000 0.444 134 V N 1.186 121.060 119.914 -0.067 0.000 2.427 134 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 134 V C 2.485 178.409 176.094 -0.284 0.000 1.051 134 V CA 1.769 63.962 62.300 -0.179 0.000 1.048 134 V CB -0.531 31.110 31.823 -0.304 0.000 0.666 134 V HN 0.560 nan 8.190 nan 0.000 0.456 135 E N 0.714 120.720 120.200 -0.324 0.000 2.038 135 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 135 E C 1.987 178.277 176.600 -0.517 0.000 1.000 135 E CA 2.161 58.226 56.400 -0.559 0.000 0.803 135 E CB -0.171 29.091 29.700 -0.730 0.000 0.750 135 E HN 0.696 nan 8.360 nan 0.000 0.448 136 N N -0.822 117.596 118.700 -0.470 0.000 2.149 136 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 136 N C 1.541 176.956 175.510 -0.158 0.000 1.019 136 N CA 1.341 54.191 53.050 -0.333 0.000 0.857 136 N CB -0.297 37.988 38.487 -0.337 0.000 0.997 136 N HN 0.280 nan 8.380 nan 0.000 0.426 137 Y N 0.803 120.979 120.300 -0.207 0.000 2.200 137 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 137 Y C 2.081 177.908 175.900 -0.122 0.000 1.137 137 Y CA 1.027 59.039 58.100 -0.146 0.000 1.163 137 Y CB -0.273 38.103 38.460 -0.140 0.000 0.988 137 Y HN -0.155 nan 8.280 nan 0.000 0.518 138 V N 0.956 120.855 119.914 -0.025 0.000 2.282 138 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 138 V C 2.372 178.447 176.094 -0.032 0.000 1.057 138 V CA 2.431 64.726 62.300 -0.009 0.000 1.032 138 V CB -0.579 31.411 31.823 0.279 0.000 0.645 138 V HN 0.399 nan 8.190 nan 0.000 0.447 139 R N -0.519 120.001 120.500 0.035 0.000 2.091 139 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 139 R C 2.415 178.653 176.300 -0.103 0.000 1.136 139 R CA 1.843 57.955 56.100 0.020 0.000 0.959 139 R CB -0.434 29.862 30.300 -0.005 0.000 0.856 139 R HN 0.610 nan 8.270 nan 0.000 0.437 140 Q N 1.085 120.765 119.800 -0.199 0.000 2.096 140 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 140 Q C 1.995 177.822 176.000 -0.288 0.000 0.982 140 Q CA 1.360 57.011 55.803 -0.254 0.000 0.850 140 Q CB -0.029 28.501 28.738 -0.347 0.000 0.901 140 Q HN 0.384 nan 8.270 nan 0.000 0.422 141 L N -0.956 120.039 121.223 -0.380 0.000 2.362 141 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 141 L C 1.410 178.165 176.870 -0.193 0.000 1.134 141 L CA 0.673 55.321 54.840 -0.320 0.000 0.807 141 L CB -0.286 41.550 42.059 -0.372 0.000 0.927 141 L HN 0.596 nan 8.230 nan 0.000 0.447 142 G N 0.426 109.138 108.800 -0.147 0.000 2.136 142 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 142 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 142 G C 0.145 174.998 174.900 -0.077 0.000 0.989 142 G CA -0.341 44.705 45.100 -0.091 0.000 0.682 142 G HN 0.208 nan 8.290 nan 0.000 0.522 143 L N 2.318 123.480 121.223 -0.102 0.000 2.462 143 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 143 L C -1.159 175.713 176.870 0.004 0.000 1.166 143 L CA -1.572 53.211 54.840 -0.094 0.000 0.880 143 L CB 0.592 42.522 42.059 -0.215 0.000 1.142 143 L HN 0.014 nan 8.230 nan 0.000 0.473 144 P HA 0.032 nan 4.420 nan 0.000 0.264 144 P C -0.856 176.564 177.300 0.200 0.000 1.229 144 P CA 0.015 63.169 63.100 0.091 0.000 0.780 144 P CB 0.595 32.341 31.700 0.078 0.000 0.808 145 S N 2.370 118.159 115.700 0.148 0.000 2.697 145 S HA 0.841 5.311 4.470 -0.000 0.000 0.289 145 S C -0.621 173.946 174.600 -0.055 0.000 1.149 145 S CA -0.623 57.612 58.200 0.059 0.000 0.850 145 S CB 1.784 64.893 63.200 -0.153 0.000 1.151 145 S HN 0.320 nan 8.310 nan 0.000 0.491 146 T N 1.179 115.516 114.554 -0.362 0.000 2.956 146 T HA 0.601 4.951 4.350 -0.000 0.000 0.312 146 T C -1.839 172.503 174.700 -0.596 0.000 1.151 146 T CA -0.400 61.553 62.100 -0.245 0.000 1.024 146 T CB 0.766 69.662 68.868 0.046 0.000 1.140 146 T HN 0.489 nan 8.240 nan 0.000 0.473 147 F N 2.088 122.156 119.950 0.198 0.000 2.460 147 F HA 0.537 5.064 4.527 -0.000 0.000 0.341 147 F C 0.321 176.212 175.800 0.152 0.000 1.130 147 F CA -1.158 56.942 58.000 0.167 0.000 0.962 147 F CB 1.370 40.519 39.000 0.249 0.000 1.171 147 F HN 0.374 nan 8.300 nan 0.000 0.436 148 V N 0.771 120.771 119.914 0.143 0.000 2.481 148 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 148 V C -1.172 174.915 176.094 -0.012 0.000 1.042 148 V CA -0.899 61.449 62.300 0.081 0.000 0.928 148 V CB 1.003 32.836 31.823 0.015 0.000 0.986 148 V HN 0.642 nan 8.190 nan 0.000 0.462 149 Y N 3.184 123.393 120.300 -0.150 0.000 2.402 149 Y HA 0.707 5.257 4.550 -0.000 0.000 0.332 149 Y C 0.800 176.583 175.900 -0.196 0.000 0.960 149 Y CA -0.410 57.519 58.100 -0.285 0.000 1.228 149 Y CB 1.561 39.572 38.460 -0.749 0.000 1.120 149 Y HN 1.017 nan 8.280 nan 0.000 0.491 150 A N 2.759 125.619 122.820 0.068 0.000 2.440 150 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 150 A C 0.821 178.532 177.584 0.211 0.000 1.089 150 A CA 0.295 52.402 52.037 0.117 0.000 0.779 150 A CB -0.003 19.058 19.000 0.101 0.000 1.022 150 A HN 0.850 nan 8.150 nan 0.000 0.492 151 G N 0.478 109.330 108.800 0.085 0.000 2.525 151 G HA2 0.489 4.449 3.960 -0.000 0.000 0.287 151 G HA3 0.489 4.449 3.960 -0.000 0.000 0.287 151 G C 0.028 174.655 174.900 -0.455 0.000 1.350 151 G CA -0.971 43.999 45.100 -0.217 0.000 1.039 151 G HN 0.767 nan 8.290 nan 0.000 0.513 152 I N 0.522 120.560 120.570 -0.887 0.000 2.533 152 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 152 I C -0.339 175.560 176.117 -0.364 0.000 1.109 152 I CA -0.397 60.394 61.300 -0.849 0.000 1.412 152 I CB 0.265 37.368 38.000 -1.495 0.000 1.396 152 I HN 0.215 nan 8.210 nan 0.000 0.543 153 Y N 5.751 125.906 120.300 -0.243 0.000 2.610 153 Y HA -0.029 4.521 4.550 -0.000 0.000 0.332 153 Y C 1.486 177.302 175.900 -0.139 0.000 1.201 153 Y CA -0.136 57.878 58.100 -0.142 0.000 1.465 153 Y CB -0.202 38.180 38.460 -0.131 0.000 1.283 153 Y HN 0.505 nan 8.280 nan 0.000 0.563 154 N N 1.972 120.667 118.700 -0.008 0.000 2.188 154 N HA -0.177 4.563 4.740 -0.000 0.000 0.184 154 N C 1.185 176.332 175.510 -0.605 0.000 1.018 154 N CA 1.222 54.076 53.050 -0.327 0.000 0.858 154 N CB -0.257 37.885 38.487 -0.574 0.000 0.989 154 N HN 0.693 nan 8.380 nan 0.000 0.426 155 N N 0.645 119.042 118.700 -0.505 0.000 2.413 155 N HA -0.003 4.737 4.740 -0.000 0.000 0.207 155 N C 0.327 175.890 175.510 0.088 0.000 1.206 155 N CA 0.108 53.055 53.050 -0.172 0.000 0.832 155 N CB -0.286 38.181 38.487 -0.033 0.000 1.037 155 N HN 0.054 nan 8.380 nan 0.000 0.467 156 N N 0.210 118.900 118.700 -0.017 0.000 2.300 156 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 156 N C -0.353 175.240 175.510 0.139 0.000 1.016 156 N CA 0.268 53.319 53.050 0.002 0.000 0.876 156 N CB -0.179 38.009 38.487 -0.499 0.000 0.979 156 N HN 0.163 nan 8.380 nan 0.000 0.432 157 F N 0.845 120.889 119.950 0.156 0.000 2.572 157 F HA 0.136 4.663 4.527 -0.000 0.000 0.370 157 F C 1.264 177.306 175.800 0.404 0.000 1.103 157 F CA 0.405 58.517 58.000 0.187 0.000 1.286 157 F CB 0.644 39.639 39.000 -0.009 0.000 1.105 157 F HN -0.263 nan 8.300 nan 0.000 0.583 158 T N 0.798 115.707 114.554 0.592 0.000 2.786 158 T HA 0.275 4.625 4.350 -0.000 0.000 0.316 158 T C 0.318 175.218 174.700 0.333 0.000 1.503 158 T CA -0.543 61.813 62.100 0.427 0.000 1.019 158 T CB 1.319 70.245 68.868 0.096 0.000 1.415 158 T HN 0.378 nan 8.240 nan 0.000 0.496 159 S N 1.148 116.988 115.700 0.234 0.000 2.503 159 S HA 0.329 4.799 4.470 -0.000 0.000 0.217 159 S C 0.888 175.544 174.600 0.093 0.000 0.999 159 S CA -0.198 58.130 58.200 0.212 0.000 0.914 159 S CB -0.368 62.962 63.200 0.218 0.000 0.782 159 S HN 0.522 nan 8.310 nan 0.000 0.520 160 L N 3.042 124.235 121.223 -0.051 0.000 2.499 160 L HA 0.101 4.441 4.340 -0.000 0.000 0.281 160 L C -1.567 175.277 176.870 -0.044 0.000 1.234 160 L CA -1.176 53.559 54.840 -0.175 0.000 0.839 160 L CB -0.148 41.504 42.059 -0.678 0.000 1.104 160 L HN -0.014 nan 8.230 nan 0.000 0.500 161 P HA -0.063 nan 4.420 nan 0.000 0.269 161 P C -0.617 176.938 177.300 0.424 0.000 1.601 161 P CA 0.423 63.666 63.100 0.238 0.000 0.831 161 P CB -0.453 31.361 31.700 0.191 0.000 1.688 162 Y N 0.769 121.172 120.300 0.171 0.000 2.309 162 Y HA 0.244 4.794 4.550 -0.000 0.000 0.327 162 Y C -1.411 174.598 175.900 0.182 0.000 1.172 162 Y CA -3.256 54.958 58.100 0.190 0.000 1.280 162 Y CB 0.090 38.693 38.460 0.239 0.000 1.234 162 Y HN -0.012 nan 8.280 nan 0.000 0.512 163 P HA -0.100 nan 4.420 nan 0.000 0.268 163 P C 0.362 177.722 177.300 0.099 0.000 1.208 163 P CA 0.266 63.428 63.100 0.105 0.000 0.777 163 P CB 0.619 32.245 31.700 -0.123 0.000 0.875 164 L N 1.820 123.012 121.223 -0.052 0.000 5.036 164 L HA -0.271 4.069 4.340 -0.000 0.000 0.395 164 L C 0.142 176.878 176.870 -0.224 0.000 0.792 164 L CA 2.082 56.762 54.840 -0.266 0.000 2.205 164 L CB -1.694 40.045 42.059 -0.535 0.000 1.065 164 L HN 0.377 nan 8.230 nan 0.000 0.632 165 F N 0.988 121.203 119.950 0.442 0.000 2.831 165 F HA 0.469 4.996 4.527 -0.000 0.000 0.355 165 F C 0.937 176.923 175.800 0.310 0.000 1.341 165 F CA -0.180 57.985 58.000 0.276 0.000 1.201 165 F CB 0.030 38.925 39.000 -0.176 0.000 1.058 165 F HN 0.224 nan 8.300 nan 0.000 0.514 166 Q N 1.751 121.893 119.800 0.571 0.000 2.322 166 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 166 Q C -0.268 176.003 176.000 0.451 0.000 0.960 166 Q CA -0.760 55.314 55.803 0.451 0.000 0.934 166 Q CB 1.057 30.002 28.738 0.345 0.000 1.200 166 Q HN 0.273 nan 8.270 nan 0.000 0.435 167 M N 4.635 124.385 119.600 0.251 0.000 2.923 167 M HA 0.177 4.657 4.480 -0.000 0.000 0.311 167 M C -0.671 175.779 176.300 0.250 0.000 1.376 167 M CA 0.100 55.391 55.300 -0.015 0.000 1.468 167 M CB 0.132 32.380 32.600 -0.586 0.000 1.151 167 M HN 0.551 nan 8.290 nan 0.000 0.517 168 E N 2.008 122.391 120.200 0.305 0.000 2.415 168 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 168 E C -1.112 175.620 176.600 0.221 0.000 0.995 168 E CA -0.267 56.287 56.400 0.256 0.000 0.915 168 E CB 0.662 30.491 29.700 0.214 0.000 0.951 168 E HN 0.570 nan 8.360 nan 0.000 0.449 169 L N 6.490 127.736 121.223 0.038 0.000 2.295 169 L HA 0.183 4.523 4.340 -0.000 0.000 0.288 169 L C -0.636 176.123 176.870 -0.187 0.000 1.079 169 L CA -0.159 54.487 54.840 -0.323 0.000 0.830 169 L CB 0.610 42.396 42.059 -0.454 0.000 1.200 169 L HN 0.548 nan 8.230 nan 0.000 0.438 170 M N 6.852 126.349 119.600 -0.172 0.000 2.233 170 M HA 0.269 4.749 4.480 -0.000 0.000 0.350 170 M C -1.213 175.023 176.300 -0.107 0.000 1.176 170 M CA -2.483 52.765 55.300 -0.087 0.000 1.150 170 M CB 0.029 32.602 32.600 -0.045 0.000 1.530 170 M HN 0.282 nan 8.290 nan 0.000 0.459 171 P HA -0.251 nan 4.420 nan 0.000 0.216 171 P C 0.831 178.097 177.300 -0.056 0.000 1.167 171 P CA 1.931 65.000 63.100 -0.051 0.000 0.914 171 P CB -0.119 31.564 31.700 -0.028 0.000 0.793 172 D N -1.772 118.601 120.400 -0.047 0.000 2.254 172 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 172 D C 1.583 177.849 176.300 -0.055 0.000 0.998 172 D CA 2.199 56.175 54.000 -0.040 0.000 0.885 172 D CB -1.096 39.687 40.800 -0.030 0.000 0.915 172 D HN 0.407 nan 8.370 nan 0.000 0.460 173 G N -1.049 107.691 108.800 -0.100 0.000 2.617 173 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.197 173 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.197 173 G C 0.559 175.324 174.900 -0.224 0.000 1.017 173 G CA 0.381 45.400 45.100 -0.135 0.000 0.713 173 G HN 0.810 nan 8.290 nan 0.000 0.481 174 T N -0.643 113.821 114.554 -0.151 0.000 2.701 174 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 174 T C -0.054 174.508 174.700 -0.231 0.000 1.030 174 T CA 0.086 62.115 62.100 -0.119 0.000 1.010 174 T CB 1.216 70.070 68.868 -0.023 0.000 1.007 174 T HN 0.314 nan 8.240 nan 0.000 0.532 175 F N 0.076 119.988 119.950 -0.064 0.000 2.508 175 F HA 0.622 5.149 4.527 -0.000 0.000 0.325 175 F C 0.525 176.295 175.800 -0.051 0.000 1.090 175 F CA -0.904 57.040 58.000 -0.094 0.000 0.945 175 F CB 2.175 41.079 39.000 -0.158 0.000 1.156 175 F HN 0.745 nan 8.300 nan 0.000 0.463 176 E N 1.694 122.031 120.200 0.228 0.000 2.314 176 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 176 E C -2.122 174.645 176.600 0.279 0.000 0.884 176 E CA -0.798 55.701 56.400 0.164 0.000 0.753 176 E CB 2.049 31.826 29.700 0.130 0.000 1.213 176 E HN 0.565 nan 8.360 nan 0.000 0.432 177 W N 3.902 125.186 121.300 -0.027 0.000 2.715 177 W HA 0.400 5.060 4.660 -0.000 0.000 0.331 177 W C -1.605 174.868 176.519 -0.077 0.000 1.031 177 W CA -0.443 56.971 57.345 0.114 0.000 1.237 177 W CB 0.659 30.231 29.460 0.187 0.000 1.378 177 W HN 0.575 nan 8.180 nan 0.000 0.454 178 H N 3.710 122.659 119.070 -0.202 0.000 2.529 178 H HA 0.922 5.478 4.556 -0.000 0.000 0.348 178 H C -0.305 174.703 175.328 -0.533 0.000 1.152 178 H CA -0.344 55.417 56.048 -0.479 0.000 1.202 178 H CB 1.923 31.539 29.762 -0.242 0.000 1.562 178 H HN 0.536 nan 8.280 nan 0.000 0.515 179 A N 2.552 125.110 122.820 -0.436 0.000 2.569 179 A HA 0.360 4.680 4.320 -0.000 0.000 0.292 179 A C -2.490 174.952 177.584 -0.237 0.000 1.032 179 A CA -1.289 50.569 52.037 -0.299 0.000 0.669 179 A CB 0.394 19.240 19.000 -0.258 0.000 1.290 179 A HN 0.511 nan 8.150 nan 0.000 0.422 180 P HA 0.024 nan 4.420 nan 0.000 0.225 180 P C 0.171 177.393 177.300 -0.130 0.000 1.148 180 P CA 0.696 63.652 63.100 -0.240 0.000 0.779 180 P CB -0.141 31.377 31.700 -0.302 0.000 0.780 181 F N 1.340 121.305 119.950 0.025 0.000 2.593 181 F HA -0.071 4.456 4.527 -0.000 0.000 0.393 181 F C 1.470 177.331 175.800 0.102 0.000 1.037 181 F CA -0.149 57.879 58.000 0.046 0.000 1.195 181 F CB -0.770 38.205 39.000 -0.042 0.000 1.034 181 F HN -0.043 nan 8.300 nan 0.000 0.552 182 D N 5.977 126.541 120.400 0.275 0.000 2.525 182 D HA -0.072 4.568 4.640 -0.000 0.000 0.235 182 D C -1.609 174.788 176.300 0.161 0.000 1.137 182 D CA -0.971 53.140 54.000 0.186 0.000 0.868 182 D CB 1.300 42.183 40.800 0.137 0.000 1.180 182 D HN 0.207 nan 8.370 nan 0.000 0.465 183 P HA -0.125 nan 4.420 nan 0.000 0.214 183 P C 0.054 177.363 177.300 0.015 0.000 1.169 183 P CA 1.391 64.578 63.100 0.145 0.000 0.908 183 P CB 0.212 32.017 31.700 0.174 0.000 0.791 184 D N -1.278 119.148 120.400 0.044 0.000 2.755 184 D HA 0.152 4.792 4.640 -0.000 0.000 0.257 184 D C -0.084 176.236 176.300 0.034 0.000 1.291 184 D CA 0.072 54.090 54.000 0.030 0.000 0.836 184 D CB 0.330 41.152 40.800 0.037 0.000 1.059 184 D HN 0.127 nan 8.370 nan 0.000 0.486 185 I N 3.403 123.995 120.570 0.037 0.000 2.359 185 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 185 I C -2.153 173.975 176.117 0.019 0.000 1.018 185 I CA -2.529 58.797 61.300 0.045 0.000 1.173 185 I CB 1.254 39.301 38.000 0.078 0.000 1.326 185 I HN -0.305 nan 8.210 nan 0.000 0.462 186 P HA 0.060 nan 4.420 nan 0.000 0.261 186 P C -0.694 176.564 177.300 -0.071 0.000 1.173 186 P CA 0.300 63.401 63.100 0.001 0.000 0.760 186 P CB 0.953 32.658 31.700 0.008 0.000 0.783 187 L N 5.264 126.412 121.223 -0.124 0.000 2.333 187 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 187 L C -2.154 174.371 176.870 -0.575 0.000 1.010 187 L CA -2.611 51.954 54.840 -0.457 0.000 0.818 187 L CB 2.608 44.203 42.059 -0.774 0.000 1.306 187 L HN 0.203 nan 8.230 nan 0.000 0.430 188 P HA 0.154 nan 4.420 nan 0.000 0.293 188 P C -1.641 175.123 177.300 -0.894 0.000 1.313 188 P CA -0.337 62.349 63.100 -0.689 0.000 0.787 188 P CB 0.505 31.788 31.700 -0.696 0.000 0.910 189 W N 4.050 125.154 121.300 -0.327 0.000 2.655 189 W HA 0.666 5.326 4.660 -0.000 0.000 0.358 189 W C -0.386 176.058 176.519 -0.126 0.000 1.100 189 W CA -0.675 56.513 57.345 -0.262 0.000 1.195 189 W CB 1.449 30.794 29.460 -0.192 0.000 1.403 189 W HN 0.172 nan 8.180 nan 0.000 0.589 190 L N 1.835 123.185 121.223 0.211 0.000 2.526 190 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 190 L C -1.253 175.753 176.870 0.226 0.000 0.943 190 L CA -0.411 54.578 54.840 0.249 0.000 0.859 190 L CB 1.840 44.029 42.059 0.217 0.000 1.313 190 L HN 0.364 nan 8.230 nan 0.000 0.406 191 D N 3.993 124.517 120.400 0.206 0.000 2.468 191 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 191 D C 0.975 177.335 176.300 0.099 0.000 1.155 191 D CA 0.679 54.734 54.000 0.092 0.000 0.924 191 D CB 1.863 42.711 40.800 0.080 0.000 1.029 191 D HN 0.826 nan 8.370 nan 0.000 0.515 192 A N 4.666 127.491 122.820 0.008 0.000 1.852 192 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 192 A C 1.884 179.430 177.584 -0.064 0.000 1.215 192 A CA 1.559 53.537 52.037 -0.098 0.000 0.641 192 A CB -0.432 18.292 19.000 -0.460 0.000 0.838 192 A HN 0.685 nan 8.150 nan 0.000 0.450 193 E N -1.878 118.288 120.200 -0.057 0.000 2.085 193 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 193 E C 2.135 178.756 176.600 0.034 0.000 0.994 193 E CA 1.302 57.692 56.400 -0.017 0.000 0.801 193 E CB -0.315 29.395 29.700 0.017 0.000 0.743 193 E HN 0.790 nan 8.360 nan 0.000 0.453 194 H N 0.221 119.287 119.070 -0.006 0.000 2.448 194 H HA -0.025 4.530 4.556 -0.000 0.000 0.292 194 H C 0.828 176.175 175.328 0.032 0.000 1.035 194 H CA 1.119 57.185 56.048 0.030 0.000 1.349 194 H CB 0.567 30.374 29.762 0.076 0.000 1.425 194 H HN 0.138 nan 8.280 nan 0.000 0.539 195 D N -0.507 120.005 120.400 0.186 0.000 2.498 195 D HA 0.035 4.675 4.640 -0.000 0.000 0.223 195 D C 2.032 178.336 176.300 0.007 0.000 1.125 195 D CA 0.040 54.107 54.000 0.112 0.000 0.835 195 D CB 0.736 41.607 40.800 0.120 0.000 1.086 195 D HN 0.140 nan 8.370 nan 0.000 0.510 196 V N 1.462 121.368 119.914 -0.013 0.000 2.358 196 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 196 V C 2.560 178.505 176.094 -0.248 0.000 1.047 196 V CA 2.272 64.519 62.300 -0.088 0.000 1.035 196 V CB -0.650 31.107 31.823 -0.111 0.000 0.658 196 V HN 0.226 nan 8.190 nan 0.000 0.452 197 G N 0.507 109.143 108.800 -0.275 0.000 2.480 197 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 197 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 197 G C -0.225 174.447 174.900 -0.380 0.000 1.200 197 G CA 1.189 46.102 45.100 -0.311 0.000 0.782 197 G HN 0.484 nan 8.290 nan 0.000 0.554 198 P HA -0.068 nan 4.420 nan 0.000 0.216 198 P C 2.215 179.193 177.300 -0.537 0.000 1.153 198 P CA 2.100 64.693 63.100 -0.845 0.000 0.858 198 P CB -0.151 30.331 31.700 -2.031 0.000 0.789 199 A N -0.626 121.961 122.820 -0.389 0.000 1.877 199 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 199 A C 2.220 179.688 177.584 -0.194 0.000 1.186 199 A CA 1.508 53.495 52.037 -0.082 0.000 0.620 199 A CB -1.675 17.393 19.000 0.114 0.000 0.822 199 A HN 0.096 nan 8.150 nan 0.000 0.443 200 L N -0.576 120.473 121.223 -0.290 0.000 2.042 200 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 200 L C 2.621 179.296 176.870 -0.325 0.000 1.076 200 L CA 1.105 55.694 54.840 -0.418 0.000 0.749 200 L CB -0.645 41.125 42.059 -0.482 0.000 0.893 200 L HN 0.379 nan 8.230 nan 0.000 0.432 201 L N -0.489 120.647 121.223 -0.145 0.000 2.042 201 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 201 L C 2.737 179.649 176.870 0.070 0.000 1.076 201 L CA 1.390 56.245 54.840 0.025 0.000 0.749 201 L CB -0.418 41.626 42.059 -0.024 0.000 0.893 201 L HN 0.350 nan 8.230 nan 0.000 0.432 202 Q N 0.416 120.222 119.800 0.011 0.000 2.124 202 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 202 Q C 1.979 178.041 176.000 0.103 0.000 0.977 202 Q CA 1.615 57.473 55.803 0.092 0.000 0.850 202 Q CB -0.202 28.608 28.738 0.120 0.000 0.901 202 Q HN 0.497 nan 8.270 nan 0.000 0.429 203 I N -0.741 119.787 120.570 -0.070 0.000 2.226 203 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 203 I C 1.748 177.965 176.117 0.167 0.000 1.100 203 I CA 1.105 62.333 61.300 -0.121 0.000 1.374 203 I CB -0.318 37.391 38.000 -0.484 0.000 1.057 203 I HN 0.178 nan 8.210 nan 0.000 0.413 204 F N 0.996 121.034 119.950 0.147 0.000 2.134 204 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 204 F C 2.603 178.540 175.800 0.228 0.000 1.097 204 F CA 1.043 59.180 58.000 0.228 0.000 1.264 204 F CB -0.250 38.794 39.000 0.073 0.000 1.001 204 F HN -0.116 nan 8.300 nan 0.000 0.479 205 K N 0.083 120.701 120.400 0.364 0.000 2.147 205 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 205 K C 1.408 178.156 176.600 0.247 0.000 1.049 205 K CA 1.558 58.004 56.287 0.265 0.000 0.936 205 K CB -0.252 32.375 32.500 0.212 0.000 0.722 205 K HN 0.200 nan 8.250 nan 0.000 0.446 206 D N -0.533 120.050 120.400 0.306 0.000 2.103 206 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 206 D C 0.912 177.351 176.300 0.232 0.000 0.978 206 D CA 1.295 55.478 54.000 0.306 0.000 0.829 206 D CB -0.063 41.067 40.800 0.551 0.000 0.981 206 D HN 0.344 nan 8.370 nan 0.000 0.464 207 G N -0.384 108.588 108.800 0.286 0.000 2.707 207 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 207 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 207 G C -2.223 172.571 174.900 -0.177 0.000 1.315 207 G CA -0.420 44.718 45.100 0.063 0.000 0.832 207 G HN -0.056 nan 8.290 nan 0.000 0.573 208 P HA -0.063 nan 4.420 nan 0.000 0.223 208 P C 1.957 179.194 177.300 -0.105 0.000 1.151 208 P CA 1.622 64.525 63.100 -0.329 0.000 0.787 208 P CB 0.086 31.642 31.700 -0.241 0.000 0.788 209 Q N 0.221 119.970 119.800 -0.086 0.000 2.515 209 Q HA -0.176 4.164 4.340 -0.000 0.000 0.215 209 Q C 1.544 177.486 176.000 -0.096 0.000 0.983 209 Q CA 1.527 57.292 55.803 -0.063 0.000 0.905 209 Q CB -0.489 28.223 28.738 -0.044 0.000 0.961 209 Q HN 0.339 nan 8.270 nan 0.000 0.503 210 K N -0.943 119.375 120.400 -0.137 0.000 2.567 210 K HA 0.082 4.402 4.320 -0.000 0.000 0.199 210 K C 0.553 176.898 176.600 -0.424 0.000 1.412 210 K CA 0.024 56.092 56.287 -0.365 0.000 1.020 210 K CB 0.266 32.435 32.500 -0.551 0.000 1.487 210 K HN 0.168 nan 8.250 nan 0.000 0.531 211 W N 2.005 123.397 121.300 0.154 0.000 3.127 211 W HA 0.304 4.964 4.660 -0.000 0.000 0.344 211 W C 0.058 176.753 176.519 0.293 0.000 1.151 211 W CA -0.855 56.671 57.345 0.301 0.000 1.765 211 W CB 0.282 29.878 29.460 0.226 0.000 1.085 211 W HN 0.041 nan 8.180 nan 0.000 0.596 212 N N 1.098 119.961 118.700 0.272 0.000 2.411 212 N HA 0.215 4.955 4.740 -0.000 0.000 0.265 212 N C 1.152 176.710 175.510 0.080 0.000 1.266 212 N CA 2.033 55.172 53.050 0.149 0.000 0.889 212 N CB 0.539 39.050 38.487 0.041 0.000 1.069 212 N HN 0.286 nan 8.380 nan 0.000 0.476 213 G N 2.113 110.984 108.800 0.117 0.000 2.199 213 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 213 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 213 G C -0.003 174.977 174.900 0.133 0.000 0.982 213 G CA 0.073 45.236 45.100 0.105 0.000 0.632 213 G HN 0.740 nan 8.290 nan 0.000 0.529 214 H N 0.573 119.825 119.070 0.304 0.000 2.551 214 H HA 0.503 5.059 4.556 -0.000 0.000 0.358 214 H C 0.689 176.246 175.328 0.382 0.000 1.151 214 H CA 0.088 56.346 56.048 0.349 0.000 1.374 214 H CB 0.679 30.755 29.762 0.524 0.000 1.473 214 H HN 0.248 nan 8.280 nan 0.000 0.574 215 R N 2.013 122.798 120.500 0.475 0.000 2.445 215 R HA 0.475 4.815 4.340 -0.000 0.000 0.308 215 R C -0.438 176.089 176.300 0.379 0.000 0.961 215 R CA -0.593 55.769 56.100 0.436 0.000 0.862 215 R CB 1.322 31.738 30.300 0.193 0.000 1.144 215 R HN 0.457 nan 8.270 nan 0.000 0.447 216 I N 2.040 122.810 120.570 0.333 0.000 2.418 216 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 216 I C 0.037 176.164 176.117 0.017 0.000 1.008 216 I CA -0.872 60.499 61.300 0.118 0.000 1.104 216 I CB 2.084 39.966 38.000 -0.197 0.000 1.264 216 I HN 0.616 nan 8.210 nan 0.000 0.438 217 A N 7.644 130.340 122.820 -0.207 0.000 2.395 217 A HA 0.370 4.690 4.320 -0.000 0.000 0.286 217 A C 0.117 177.465 177.584 -0.394 0.000 1.193 217 A CA -0.160 51.480 52.037 -0.662 0.000 0.852 217 A CB -0.154 18.211 19.000 -1.059 0.000 1.118 217 A HN 0.778 nan 8.150 nan 0.000 0.524 218 L N 3.689 124.743 121.223 -0.282 0.000 2.391 218 L HA 0.194 4.534 4.340 -0.000 0.000 0.249 218 L C 0.645 177.369 176.870 -0.244 0.000 1.308 218 L CA 0.157 54.839 54.840 -0.262 0.000 1.209 218 L CB -0.329 41.672 42.059 -0.097 0.000 1.401 218 L HN 0.762 nan 8.230 nan 0.000 0.416 219 T N -0.741 113.560 114.554 -0.422 0.000 2.971 219 T HA 0.390 4.740 4.350 -0.000 0.000 0.304 219 T C 0.165 174.536 174.700 -0.548 0.000 1.038 219 T CA -0.356 61.562 62.100 -0.304 0.000 1.007 219 T CB 0.871 69.635 68.868 -0.173 0.000 1.055 219 T HN 0.194 nan 8.240 nan 0.000 0.451 220 F N 2.287 122.071 119.950 -0.277 0.000 2.721 220 F HA 0.396 4.923 4.527 -0.000 0.000 0.301 220 F C 1.111 176.401 175.800 -0.850 0.000 1.096 220 F CA -0.416 57.195 58.000 -0.647 0.000 1.308 220 F CB 0.661 39.212 39.000 -0.747 0.000 1.086 220 F HN 0.723 nan 8.300 nan 0.000 0.587 221 E N -0.284 119.743 120.200 -0.288 0.000 2.378 221 E HA 0.330 4.680 4.350 -0.000 0.000 0.283 221 E C -1.269 175.321 176.600 -0.016 0.000 0.979 221 E CA -0.881 55.399 56.400 -0.200 0.000 0.795 221 E CB 1.588 31.207 29.700 -0.133 0.000 1.221 221 E HN -0.043 nan 8.360 nan 0.000 0.428 222 T N 1.865 116.417 114.554 -0.004 0.000 2.791 222 T HA 0.634 4.984 4.350 -0.000 0.000 0.288 222 T C -0.224 174.537 174.700 0.102 0.000 0.999 222 T CA -0.682 61.444 62.100 0.043 0.000 0.952 222 T CB 0.319 69.164 68.868 -0.038 0.000 0.938 222 T HN 0.408 nan 8.240 nan 0.000 0.444 223 L N 2.862 124.229 121.223 0.240 0.000 2.354 223 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 223 L C 0.663 177.657 176.870 0.207 0.000 1.005 223 L CA -1.154 53.781 54.840 0.158 0.000 0.819 223 L CB 2.437 44.503 42.059 0.011 0.000 1.311 223 L HN 0.882 nan 8.230 nan 0.000 0.423 224 S N 0.839 116.593 115.700 0.091 0.000 2.617 224 S HA 0.372 4.842 4.470 -0.000 0.000 0.269 224 S C -2.115 172.506 174.600 0.036 0.000 1.292 224 S CA -1.151 57.077 58.200 0.048 0.000 1.010 224 S CB 1.388 64.595 63.200 0.011 0.000 0.944 224 S HN 0.382 nan 8.310 nan 0.000 0.536 225 P HA -0.100 nan 4.420 nan 0.000 0.216 225 P C 1.510 178.706 177.300 -0.174 0.000 1.153 225 P CA 0.749 63.702 63.100 -0.245 0.000 0.858 225 P CB -0.099 30.812 31.700 -1.315 0.000 0.789 226 V N -0.605 119.222 119.914 -0.145 0.000 2.407 226 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 226 V C 2.433 178.533 176.094 0.010 0.000 1.055 226 V CA 1.859 64.157 62.300 -0.003 0.000 1.049 226 V CB -1.217 30.623 31.823 0.028 0.000 0.662 226 V HN 0.172 nan 8.190 nan 0.000 0.455 227 Q N -0.724 119.074 119.800 -0.002 0.000 2.119 227 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 227 Q C 2.317 178.292 176.000 -0.040 0.000 0.972 227 Q CA 1.521 57.319 55.803 -0.009 0.000 0.847 227 Q CB -0.207 28.529 28.738 -0.002 0.000 0.903 227 Q HN 0.537 nan 8.270 nan 0.000 0.433 228 V N -0.214 119.664 119.914 -0.060 0.000 2.343 228 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 228 V C 2.222 178.251 176.094 -0.109 0.000 1.051 228 V CA 1.473 63.675 62.300 -0.164 0.000 1.036 228 V CB -0.452 31.224 31.823 -0.245 0.000 0.654 228 V HN 0.532 nan 8.190 nan 0.000 0.451 229 C N 0.015 119.281 119.300 -0.056 0.000 2.429 229 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 229 C C 3.107 178.100 174.990 0.006 0.000 1.262 229 C CA 0.737 59.722 59.018 -0.055 0.000 1.733 229 C CB -1.270 26.504 27.740 0.058 0.000 2.010 229 C HN 0.638 nan 8.230 nan 0.000 0.483 230 A N 0.497 123.321 122.820 0.008 0.000 1.908 230 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 230 A C 2.344 179.921 177.584 -0.011 0.000 1.181 230 A CA 2.298 54.339 52.037 0.006 0.000 0.627 230 A CB -0.908 18.093 19.000 0.002 0.000 0.818 230 A HN 0.610 nan 8.150 nan 0.000 0.445 231 A N -1.698 121.103 122.820 -0.030 0.000 1.930 231 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 231 A C 1.940 179.449 177.584 -0.124 0.000 1.175 231 A CA 1.411 53.400 52.037 -0.081 0.000 0.627 231 A CB -0.655 18.277 19.000 -0.113 0.000 0.815 231 A HN 0.458 nan 8.150 nan 0.000 0.443 232 F N -0.058 119.724 119.950 -0.280 0.000 2.234 232 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 232 F C 2.900 178.580 175.800 -0.201 0.000 1.087 232 F CA 1.405 59.197 58.000 -0.347 0.000 1.340 232 F CB -0.220 38.455 39.000 -0.542 0.000 1.031 232 F HN 0.271 nan 8.300 nan 0.000 0.500 233 S N 0.486 116.213 115.700 0.044 0.000 2.368 233 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 233 S C 2.162 176.771 174.600 0.015 0.000 1.030 233 S CA 1.531 59.756 58.200 0.041 0.000 0.999 233 S CB -0.226 62.995 63.200 0.036 0.000 0.844 233 S HN 0.526 nan 8.310 nan 0.000 0.459 234 R N 0.218 120.706 120.500 -0.020 0.000 2.276 234 R HA 0.419 4.759 4.340 -0.000 0.000 0.196 234 R C 2.060 178.328 176.300 -0.053 0.000 0.961 234 R CA 0.875 56.957 56.100 -0.029 0.000 1.024 234 R CB -0.367 29.912 30.300 -0.035 0.000 0.940 234 R HN 0.318 nan 8.270 nan 0.000 0.480 235 A N 1.175 123.936 122.820 -0.097 0.000 2.021 235 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 235 A C 1.794 179.335 177.584 -0.071 0.000 1.163 235 A CA 0.499 52.454 52.037 -0.136 0.000 0.676 235 A CB 0.057 18.890 19.000 -0.279 0.000 0.818 235 A HN 0.291 nan 8.150 nan 0.000 0.453 236 L N -1.661 119.557 121.223 -0.009 0.000 2.817 236 L HA 0.281 4.621 4.340 -0.000 0.000 0.248 236 L C 0.495 177.441 176.870 0.128 0.000 1.133 236 L CA 0.015 54.923 54.840 0.113 0.000 0.935 236 L CB -0.161 42.035 42.059 0.229 0.000 1.266 236 L HN 0.533 nan 8.230 nan 0.000 0.535 237 N N 1.902 120.648 118.700 0.076 0.000 2.608 237 N HA -0.180 4.560 4.740 -0.000 0.000 0.273 237 N C -0.594 174.978 175.510 0.103 0.000 1.133 237 N CA 0.068 53.160 53.050 0.069 0.000 0.726 237 N CB -0.025 38.494 38.487 0.053 0.000 0.890 237 N HN 0.300 nan 8.380 nan 0.000 0.548 238 R N 0.749 121.319 120.500 0.116 0.000 2.870 238 R HA 0.368 4.708 4.340 -0.000 0.000 0.262 238 R C -0.537 175.824 176.300 0.102 0.000 1.112 238 R CA -0.819 55.360 56.100 0.131 0.000 0.976 238 R CB 0.891 31.334 30.300 0.238 0.000 1.261 238 R HN 0.301 nan 8.270 nan 0.000 0.453 239 R N 1.405 121.957 120.500 0.088 0.000 2.346 239 R HA 0.316 4.656 4.340 -0.000 0.000 0.309 239 R C -1.049 175.305 176.300 0.089 0.000 1.119 239 R CA -0.231 55.909 56.100 0.068 0.000 1.112 239 R CB 0.486 30.810 30.300 0.040 0.000 1.132 239 R HN 0.241 nan 8.270 nan 0.000 0.538 240 V N 4.120 124.091 119.914 0.094 0.000 2.385 240 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 240 V C 0.107 176.241 176.094 0.066 0.000 1.043 240 V CA -0.232 62.120 62.300 0.087 0.000 0.906 240 V CB 1.499 33.341 31.823 0.032 0.000 0.995 240 V HN 0.698 nan 8.190 nan 0.000 0.467 241 T N 4.407 119.002 114.554 0.069 0.000 2.887 241 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 241 T C -1.164 173.588 174.700 0.087 0.000 1.021 241 T CA -0.379 61.760 62.100 0.065 0.000 1.000 241 T CB 1.560 70.440 68.868 0.019 0.000 1.034 241 T HN 0.505 nan 8.240 nan 0.000 0.467 242 Y N 2.251 122.533 120.300 -0.031 0.000 2.330 242 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 242 Y C -0.981 174.805 175.900 -0.189 0.000 1.036 242 Y CA -0.936 57.120 58.100 -0.073 0.000 1.125 242 Y CB 0.838 39.294 38.460 -0.008 0.000 1.194 242 Y HN 0.356 nan 8.280 nan 0.000 0.469 243 V N 7.198 126.487 119.914 -1.041 0.000 2.376 243 V HA 0.218 4.338 4.120 -0.000 0.000 0.287 243 V C -0.483 175.023 176.094 -0.979 0.000 1.015 243 V CA -0.942 60.836 62.300 -0.870 0.000 0.834 243 V CB 1.365 32.668 31.823 -0.866 0.000 1.001 243 V HN 0.760 nan 8.190 nan 0.000 0.428 244 Q N 4.218 123.611 119.800 -0.677 0.000 2.296 244 Q HA 0.466 4.806 4.340 -0.000 0.000 0.263 244 Q C -0.642 175.217 176.000 -0.235 0.000 1.026 244 Q CA -0.295 55.257 55.803 -0.419 0.000 0.912 244 Q CB 1.301 29.963 28.738 -0.126 0.000 1.198 244 Q HN 0.762 nan 8.270 nan 0.000 0.407 245 V N 2.397 122.186 119.914 -0.207 0.000 2.581 245 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 245 V C -2.398 173.617 176.094 -0.132 0.000 1.041 245 V CA -2.126 60.095 62.300 -0.131 0.000 0.907 245 V CB 1.454 33.215 31.823 -0.103 0.000 0.994 245 V HN 0.687 nan 8.190 nan 0.000 0.442 246 P HA 0.053 nan 4.420 nan 0.000 0.221 246 P C -0.028 177.195 177.300 -0.128 0.000 1.150 246 P CA 1.249 64.282 63.100 -0.112 0.000 0.800 246 P CB 0.190 31.834 31.700 -0.092 0.000 0.787 247 K N -1.020 119.304 120.400 -0.127 0.000 2.422 247 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 247 K C -0.993 175.517 176.600 -0.149 0.000 0.933 247 K CA -1.039 55.167 56.287 -0.136 0.000 0.798 247 K CB 2.652 35.084 32.500 -0.113 0.000 1.238 247 K HN -0.428 nan 8.250 nan 0.000 0.428 248 V N 3.275 123.087 119.914 -0.170 0.000 2.393 248 V HA -0.044 4.076 4.120 -0.000 0.000 0.257 248 V C 0.134 176.141 176.094 -0.147 0.000 1.040 248 V CA 0.204 62.396 62.300 -0.179 0.000 1.097 248 V CB -0.783 30.907 31.823 -0.221 0.000 1.101 248 V HN 0.684 nan 8.190 nan 0.000 0.479 249 E N 5.191 125.315 120.200 -0.126 0.000 2.734 249 E HA -0.040 4.310 4.350 -0.000 0.000 0.235 249 E C -0.221 176.326 176.600 -0.088 0.000 1.107 249 E CA 0.013 56.348 56.400 -0.109 0.000 0.951 249 E CB 0.197 29.821 29.700 -0.128 0.000 0.955 249 E HN 0.452 nan 8.360 nan 0.000 0.515 250 I N 4.175 124.692 120.570 -0.089 0.000 2.257 250 I HA 0.016 4.186 4.170 -0.000 0.000 0.290 250 I C 0.839 176.933 176.117 -0.039 0.000 1.137 250 I CA -0.036 61.217 61.300 -0.078 0.000 1.255 250 I CB 0.141 38.078 38.000 -0.104 0.000 1.485 250 I HN 0.339 nan 8.210 nan 0.000 0.534 251 K N 2.827 123.222 120.400 -0.008 0.000 2.591 251 K HA 0.190 4.510 4.320 -0.000 0.000 0.197 251 K C 0.171 176.792 176.600 0.036 0.000 1.026 251 K CA 0.202 56.496 56.287 0.012 0.000 1.127 251 K CB 0.399 32.917 32.500 0.029 0.000 0.871 251 K HN 0.373 nan 8.250 nan 0.000 0.507 252 V N -0.150 119.780 119.914 0.026 0.000 3.177 252 V HA 0.074 4.194 4.120 -0.000 0.000 0.287 252 V C -1.567 174.533 176.094 0.010 0.000 1.465 252 V CA -1.129 61.192 62.300 0.035 0.000 1.020 252 V CB 1.890 33.759 31.823 0.077 0.000 1.152 252 V HN 0.243 nan 8.190 nan 0.000 0.448 253 N N 4.136 122.842 118.700 0.010 0.000 2.441 253 N HA 0.575 5.315 4.740 -0.000 0.000 0.251 253 N C -0.497 175.015 175.510 0.003 0.000 1.242 253 N CA 0.722 53.773 53.050 0.002 0.000 0.898 253 N CB 0.591 39.082 38.487 0.007 0.000 1.100 253 N HN 0.688 nan 8.380 nan 0.000 0.443 254 I N -2.266 118.306 120.570 0.004 0.000 2.984 254 I HA 0.467 4.637 4.170 -0.000 0.000 0.303 254 I C -2.883 173.258 176.117 0.040 0.000 1.381 254 I CA -2.339 58.980 61.300 0.031 0.000 0.988 254 I CB 1.525 39.551 38.000 0.043 0.000 1.307 254 I HN 0.220 nan 8.210 nan 0.000 0.460 255 P HA 0.118 nan 4.420 nan 0.000 0.265 255 P C 0.990 178.328 177.300 0.063 0.000 1.187 255 P CA -0.385 62.751 63.100 0.060 0.000 0.766 255 P CB 0.937 32.677 31.700 0.067 0.000 0.820 256 V N 2.590 122.526 119.914 0.037 0.000 2.568 256 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 256 V C 2.419 178.540 176.094 0.044 0.000 1.072 256 V CA 2.425 64.740 62.300 0.025 0.000 1.084 256 V CB -1.542 30.289 31.823 0.014 0.000 0.676 256 V HN 0.885 nan 8.190 nan 0.000 0.469 257 G N -1.485 107.352 108.800 0.061 0.000 2.440 257 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 257 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 257 G C 1.602 176.582 174.900 0.134 0.000 1.154 257 G CA 1.123 46.266 45.100 0.072 0.000 0.767 257 G HN 0.596 nan 8.290 nan 0.000 0.552 258 Y N 0.552 120.843 120.300 -0.015 0.000 2.337 258 Y HA 0.071 4.621 4.550 -0.000 0.000 0.293 258 Y C 3.079 178.958 175.900 -0.036 0.000 1.123 258 Y CA 0.808 58.897 58.100 -0.019 0.000 1.201 258 Y CB 0.077 38.535 38.460 -0.004 0.000 1.011 258 Y HN 0.127 nan 8.280 nan 0.000 0.545 259 R N 0.856 121.361 120.500 0.008 0.000 2.083 259 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 259 R C 1.907 178.159 176.300 -0.080 0.000 1.137 259 R CA 2.185 58.217 56.100 -0.115 0.000 0.951 259 R CB -0.158 30.096 30.300 -0.076 0.000 0.851 259 R HN 0.475 nan 8.270 nan 0.000 0.434 260 E N -0.077 120.109 120.200 -0.023 0.000 2.058 260 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 260 E C 2.031 178.605 176.600 -0.044 0.000 0.997 260 E CA 1.519 57.901 56.400 -0.030 0.000 0.801 260 E CB -0.118 29.577 29.700 -0.009 0.000 0.746 260 E HN 0.290 nan 8.360 nan 0.000 0.450 261 Q N 1.225 121.026 119.800 0.002 0.000 2.061 261 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 261 Q C 2.045 178.000 176.000 -0.075 0.000 0.984 261 Q CA 1.521 57.311 55.803 -0.022 0.000 0.846 261 Q CB -0.279 28.540 28.738 0.135 0.000 0.902 261 Q HN 0.301 nan 8.270 nan 0.000 0.421 262 L N 0.056 121.230 121.223 -0.081 0.000 2.083 262 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 262 L C 2.382 179.148 176.870 -0.173 0.000 1.083 262 L CA 1.600 56.328 54.840 -0.186 0.000 0.752 262 L CB -0.466 41.371 42.059 -0.370 0.000 0.899 262 L HN 0.340 nan 8.230 nan 0.000 0.433 263 E N 0.153 120.266 120.200 -0.145 0.000 2.110 263 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 263 E C 2.311 178.837 176.600 -0.124 0.000 0.988 263 E CA 1.092 57.417 56.400 -0.126 0.000 0.804 263 E CB -0.167 29.476 29.700 -0.096 0.000 0.745 263 E HN 0.512 nan 8.360 nan 0.000 0.458 264 A N 1.357 124.098 122.820 -0.131 0.000 1.877 264 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 264 A C 2.197 179.664 177.584 -0.194 0.000 1.186 264 A CA 1.092 53.039 52.037 -0.150 0.000 0.620 264 A CB -0.614 18.284 19.000 -0.171 0.000 0.822 264 A HN 0.125 nan 8.150 nan 0.000 0.443 265 I N 0.038 120.495 120.570 -0.188 0.000 2.163 265 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 265 I C 2.492 178.544 176.117 -0.108 0.000 1.085 265 I CA 1.896 63.145 61.300 -0.084 0.000 1.347 265 I CB -0.524 37.429 38.000 -0.078 0.000 1.044 265 I HN 0.464 nan 8.210 nan 0.000 0.408 266 E N 0.202 120.300 120.200 -0.170 0.000 2.097 266 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 266 E C 2.246 178.746 176.600 -0.166 0.000 1.000 266 E CA 1.679 57.970 56.400 -0.181 0.000 0.804 266 E CB -0.278 29.323 29.700 -0.165 0.000 0.740 266 E HN 0.367 nan 8.360 nan 0.000 0.454 267 V N 1.012 120.836 119.914 -0.151 0.000 2.283 267 V HA -0.199 3.921 4.120 -0.000 0.000 0.243 267 V C 2.380 178.392 176.094 -0.136 0.000 1.039 267 V CA 1.289 63.515 62.300 -0.124 0.000 1.016 267 V CB -0.398 31.401 31.823 -0.040 0.000 0.650 267 V HN 0.116 nan 8.190 nan 0.000 0.449 268 V N -0.567 119.182 119.914 -0.274 0.000 2.343 268 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 268 V C 2.085 177.700 176.094 -0.799 0.000 1.051 268 V CA 2.319 64.251 62.300 -0.614 0.000 1.036 268 V CB -0.644 30.570 31.823 -1.014 0.000 0.654 268 V HN 0.492 nan 8.190 nan 0.000 0.451 269 F N 0.048 119.851 119.950 -0.245 0.000 2.500 269 F HA 0.302 4.829 4.527 -0.000 0.000 0.285 269 F C 2.351 178.049 175.800 -0.171 0.000 1.088 269 F CA 0.818 58.715 58.000 -0.171 0.000 1.432 269 F CB -0.912 38.010 39.000 -0.129 0.000 1.131 269 F HN 0.132 nan 8.300 nan 0.000 0.582 270 G N -0.195 108.564 108.800 -0.069 0.000 2.394 270 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.214 270 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.214 270 G C 1.497 176.319 174.900 -0.131 0.000 1.176 270 G CA 0.681 45.717 45.100 -0.106 0.000 0.786 270 G HN 0.289 nan 8.290 nan 0.000 0.533 271 E N -0.472 119.601 120.200 -0.212 0.000 2.024 271 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 271 E C 2.197 178.583 176.600 -0.357 0.000 0.974 271 E CA 0.390 56.594 56.400 -0.328 0.000 0.810 271 E CB -0.036 29.353 29.700 -0.517 0.000 0.775 271 E HN 0.421 nan 8.360 nan 0.000 0.453 272 H N 0.620 119.609 119.070 -0.135 0.000 2.551 272 H HA 0.145 4.701 4.556 -0.000 0.000 0.266 272 H C -0.013 175.205 175.328 -0.183 0.000 0.977 272 H CA 0.413 56.382 56.048 -0.132 0.000 1.163 272 H CB 0.204 29.822 29.762 -0.241 0.000 1.381 272 H HN 0.059 nan 8.280 nan 0.000 0.581 273 K N 0.667 121.005 120.400 -0.104 0.000 4.007 273 K HA -0.132 4.188 4.320 -0.000 0.000 0.279 273 K C -0.326 176.192 176.600 -0.137 0.000 0.919 273 K CA 0.188 56.450 56.287 -0.041 0.000 0.800 273 K CB -1.041 31.477 32.500 0.029 0.000 1.572 273 K HN 0.347 nan 8.250 nan 0.000 0.443 274 A N 2.196 124.774 122.820 -0.404 0.000 2.303 274 A HA 0.580 4.900 4.320 -0.000 0.000 0.317 274 A C -1.943 175.537 177.584 -0.173 0.000 1.149 274 A CA -1.453 50.196 52.037 -0.647 0.000 0.822 274 A CB 0.448 18.502 19.000 -1.578 0.000 1.131 274 A HN 0.180 nan 8.150 nan 0.000 0.493 275 P HA -0.067 nan 4.420 nan 0.000 0.267 275 P C 0.043 177.544 177.300 0.335 0.000 1.200 275 P CA 0.328 63.529 63.100 0.167 0.000 0.772 275 P CB 0.472 32.249 31.700 0.129 0.000 0.855 276 Y N 2.451 122.860 120.300 0.181 0.000 2.070 276 Y HA -0.139 4.411 4.550 -0.000 0.000 0.280 276 Y C 0.923 176.810 175.900 -0.022 0.000 1.148 276 Y CA 1.691 59.834 58.100 0.072 0.000 1.125 276 Y CB -0.124 38.001 38.460 -0.558 0.000 0.975 276 Y HN 0.121 nan 8.280 nan 0.000 0.492 277 F N 2.222 122.248 119.950 0.127 0.000 2.300 277 F HA 0.319 4.846 4.527 0.000 0.000 0.364 277 F C -1.757 174.019 175.800 -0.040 0.000 1.090 277 F CA -3.796 54.190 58.000 -0.025 0.000 1.200 277 F CB 0.448 39.378 39.000 -0.116 0.000 1.493 277 F HN 0.018 nan 8.300 nan 0.000 0.518 278 P HA -0.043 nan 4.420 nan 0.000 0.252 278 P C -0.042 176.903 177.300 -0.592 0.000 1.265 278 P CA 0.431 63.422 63.100 -0.181 0.000 0.775 278 P CB 0.174 31.838 31.700 -0.059 0.000 1.128 279 L N 1.017 121.967 121.223 -0.454 0.000 2.349 279 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 279 L C -1.062 175.645 176.870 -0.273 0.000 1.115 279 L CA -1.878 52.641 54.840 -0.536 0.000 0.820 279 L CB -0.137 41.601 42.059 -0.534 0.000 1.135 279 L HN -0.216 nan 8.230 nan 0.000 0.445 280 P HA -0.247 nan 4.420 nan 0.000 0.217 280 P C 1.036 178.277 177.300 -0.098 0.000 1.158 280 P CA 1.500 64.537 63.100 -0.104 0.000 0.887 280 P CB 0.080 31.737 31.700 -0.071 0.000 0.792 281 E N -1.607 118.466 120.200 -0.212 0.000 2.463 281 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 281 E C 1.249 177.799 176.600 -0.085 0.000 1.045 281 E CA 0.885 57.149 56.400 -0.226 0.000 0.872 281 E CB -0.891 28.559 29.700 -0.417 0.000 0.797 281 E HN 0.370 nan 8.360 nan 0.000 0.538 282 F N 0.366 120.256 119.950 -0.100 0.000 2.789 282 F HA 0.238 4.765 4.527 -0.000 0.000 0.320 282 F C 1.107 176.900 175.800 -0.011 0.000 1.079 282 F CA -0.805 57.155 58.000 -0.067 0.000 1.205 282 F CB 1.014 39.947 39.000 -0.111 0.000 1.046 282 F HN -0.103 nan 8.300 nan 0.000 0.586 317 V N 0.879 120.789 119.914 -0.006 0.000 3.217 317 V HA 0.004 4.124 4.120 -0.000 0.000 0.264 317 V C 1.239 177.265 176.094 -0.114 0.000 1.135 317 V CA 2.461 64.743 62.300 -0.030 0.000 1.142 317 V CB -0.227 31.571 31.823 -0.042 0.000 0.754 317 V HN 0.887 nan 8.190 nan 0.000 0.484 318 T N -4.492 109.986 114.554 -0.127 0.000 3.065 318 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 318 T C 1.372 175.968 174.700 -0.173 0.000 1.099 318 T CA 0.487 62.459 62.100 -0.214 0.000 1.063 318 T CB -0.189 68.532 68.868 -0.244 0.000 0.948 318 T HN 0.421 nan 8.240 nan 0.000 0.506 319 D N 2.331 122.685 120.400 -0.077 0.000 2.156 319 D HA -0.153 4.487 4.640 -0.000 0.000 0.190 319 D C 2.153 178.448 176.300 -0.009 0.000 0.998 319 D CA 1.444 55.432 54.000 -0.020 0.000 0.842 319 D CB -0.148 40.663 40.800 0.020 0.000 0.974 319 D HN 0.399 nan 8.370 nan 0.000 0.447 320 E N 0.867 121.069 120.200 0.003 0.000 2.097 320 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 320 E C 2.126 178.694 176.600 -0.053 0.000 1.000 320 E CA 1.076 57.498 56.400 0.035 0.000 0.804 320 E CB -0.406 29.328 29.700 0.056 0.000 0.740 320 E HN 0.271 nan 8.360 nan 0.000 0.454 321 A N 1.675 124.369 122.820 -0.211 0.000 1.865 321 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 321 A C 2.218 179.746 177.584 -0.094 0.000 1.191 321 A CA 1.793 53.590 52.037 -0.400 0.000 0.623 321 A CB -0.561 17.884 19.000 -0.925 0.000 0.826 321 A HN 0.151 nan 8.150 nan 0.000 0.444 322 R N -0.296 120.182 120.500 -0.038 0.000 2.120 322 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 322 R C 2.191 178.640 176.300 0.248 0.000 1.123 322 R CA 1.553 57.787 56.100 0.223 0.000 0.975 322 R CB -0.259 30.116 30.300 0.125 0.000 0.866 322 R HN 0.536 nan 8.270 nan 0.000 0.446 323 K N 0.636 121.137 120.400 0.169 0.000 2.057 323 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 323 K C 2.080 178.818 176.600 0.230 0.000 1.050 323 K CA 1.050 57.444 56.287 0.179 0.000 0.935 323 K CB -0.130 32.468 32.500 0.163 0.000 0.715 323 K HN 0.137 nan 8.250 nan 0.000 0.439 324 L N -0.704 120.659 121.223 0.234 0.000 2.191 324 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 324 L C 0.930 178.062 176.870 0.437 0.000 1.103 324 L CA 0.573 55.569 54.840 0.260 0.000 0.769 324 L CB 0.027 42.150 42.059 0.107 0.000 0.908 324 L HN 0.402 nan 8.230 nan 0.000 0.438 325 W N -0.503 120.964 121.300 0.278 0.000 3.028 325 W HA 0.124 4.784 4.660 -0.000 0.000 0.315 325 W C 0.046 176.789 176.519 0.373 0.000 1.062 325 W CA -0.498 57.013 57.345 0.276 0.000 1.226 325 W CB 0.939 30.559 29.460 0.267 0.000 1.100 325 W HN -0.105 nan 8.180 nan 0.000 0.364 326 S N 1.683 117.289 115.700 -0.157 0.000 2.631 326 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 326 S C 1.143 175.322 174.600 -0.703 0.000 0.958 326 S CA 0.615 58.710 58.200 -0.176 0.000 0.920 326 S CB 0.668 63.834 63.200 -0.058 0.000 0.776 326 S HN 0.584 nan 8.310 nan 0.000 0.517 327 G N 2.420 110.229 108.800 -1.651 0.000 3.518 327 G HA2 0.254 4.214 3.960 -0.000 0.000 0.273 327 G HA3 0.254 4.214 3.960 -0.000 0.000 0.273 327 G C 0.365 174.712 174.900 -0.921 0.000 1.199 327 G CA -1.016 43.214 45.100 -1.450 0.000 0.899 327 G HN 0.608 nan 8.290 nan 0.000 0.533 328 W N -0.083 120.689 121.300 -0.880 0.000 2.112 328 W HA 0.479 5.139 4.660 -0.000 0.000 0.349 328 W C -0.149 176.185 176.519 -0.308 0.000 1.289 328 W CA -1.253 55.769 57.345 -0.538 0.000 1.256 328 W CB 0.447 29.394 29.460 -0.856 0.000 1.148 328 W HN 0.022 nan 8.180 nan 0.000 0.590 329 R N 2.666 123.122 120.500 -0.073 0.000 2.265 329 R HA 0.145 4.485 4.340 -0.000 0.000 0.328 329 R C -0.311 176.048 176.300 0.099 0.000 0.969 329 R CA -0.471 55.469 56.100 -0.267 0.000 0.832 329 R CB 0.499 30.389 30.300 -0.685 0.000 1.139 329 R HN 0.515 nan 8.270 nan 0.000 0.457 330 D N 3.576 124.048 120.400 0.120 0.000 2.398 330 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 330 D C 1.078 177.421 176.300 0.072 0.000 1.227 330 D CA -0.581 53.581 54.000 0.269 0.000 0.980 330 D CB 0.579 41.578 40.800 0.330 0.000 1.106 330 D HN 0.405 nan 8.370 nan 0.000 0.493 331 M N -0.314 119.299 119.600 0.022 0.000 2.082 331 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 331 M C 1.818 178.038 176.300 -0.134 0.000 1.069 331 M CA 1.895 57.155 55.300 -0.067 0.000 1.102 331 M CB -0.615 31.865 32.600 -0.199 0.000 1.336 331 M HN 0.687 nan 8.290 nan 0.000 0.404 332 E N -0.515 119.601 120.200 -0.140 0.000 2.070 332 E HA -0.299 4.051 4.350 -0.000 0.000 0.197 332 E C 2.013 178.486 176.600 -0.212 0.000 1.004 332 E CA 1.863 58.145 56.400 -0.195 0.000 0.805 332 E CB -0.289 29.332 29.700 -0.133 0.000 0.744 332 E HN 0.730 nan 8.360 nan 0.000 0.451 333 E N -0.661 119.447 120.200 -0.153 0.000 2.077 333 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 333 E C 1.991 178.494 176.600 -0.162 0.000 0.989 333 E CA 1.228 57.533 56.400 -0.158 0.000 0.800 333 E CB -0.290 29.312 29.700 -0.163 0.000 0.746 333 E HN 0.422 nan 8.360 nan 0.000 0.452 334 Y N 0.780 120.952 120.300 -0.212 0.000 2.049 334 Y HA -0.301 4.249 4.550 -0.000 0.000 0.277 334 Y C 2.216 177.964 175.900 -0.254 0.000 1.143 334 Y CA 2.211 60.199 58.100 -0.186 0.000 1.115 334 Y CB -0.618 37.752 38.460 -0.150 0.000 0.975 334 Y HN 0.119 nan 8.280 nan 0.000 0.487 335 A N 0.729 123.079 122.820 -0.783 0.000 1.927 335 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 335 A C 2.391 179.574 177.584 -0.670 0.000 1.185 335 A CA 2.334 53.658 52.037 -1.189 0.000 0.639 335 A CB -0.916 17.116 19.000 -1.614 0.000 0.820 335 A HN 0.633 nan 8.150 nan 0.000 0.451 336 R N -1.295 118.941 120.500 -0.439 0.000 2.173 336 R HA -0.013 4.327 4.340 -0.000 0.000 0.208 336 R C 1.041 177.225 176.300 -0.193 0.000 1.035 336 R CA 1.087 57.036 56.100 -0.252 0.000 1.004 336 R CB 0.093 30.277 30.300 -0.194 0.000 0.917 336 R HN 0.478 nan 8.270 nan 0.000 0.462 337 E N -0.566 119.506 120.200 -0.213 0.000 2.447 337 E HA 0.044 4.394 4.350 -0.000 0.000 0.204 337 E C 1.456 177.971 176.600 -0.142 0.000 0.977 337 E CA 0.390 56.701 56.400 -0.148 0.000 0.950 337 E CB 1.196 30.830 29.700 -0.109 0.000 0.975 337 E HN 0.148 nan 8.360 nan 0.000 0.496 338 V N 0.035 119.812 119.914 -0.229 0.000 2.948 338 V HA 0.011 4.131 4.120 -0.000 0.000 0.234 338 V C 1.856 177.837 176.094 -0.189 0.000 1.205 338 V CA 0.145 62.346 62.300 -0.164 0.000 1.234 338 V CB -0.524 31.284 31.823 -0.025 0.000 1.020 338 V HN 0.030 nan 8.190 nan 0.000 0.491 339 F N 3.080 122.649 119.950 -0.635 0.000 2.039 339 F HA -0.196 4.331 4.527 -0.000 0.000 0.296 339 F C -0.191 175.563 175.800 -0.077 0.000 1.119 339 F CA 2.851 60.633 58.000 -0.362 0.000 1.211 339 F CB -1.798 36.919 39.000 -0.472 0.000 0.956 339 F HN 0.177 nan 8.300 nan 0.000 0.496 340 P HA -0.256 nan 4.420 nan 0.000 0.217 340 P C 2.041 179.167 177.300 -0.291 0.000 1.158 340 P CA 2.265 65.200 63.100 -0.275 0.000 0.887 340 P CB -0.167 31.398 31.700 -0.226 0.000 0.792 341 I N -0.258 120.199 120.570 -0.187 0.000 2.133 341 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 341 I C 2.176 178.228 176.117 -0.109 0.000 1.074 341 I CA 1.639 62.858 61.300 -0.136 0.000 1.342 341 I CB -1.855 36.096 38.000 -0.082 0.000 1.053 341 I HN 0.113 nan 8.210 nan 0.000 0.404 342 E N 0.623 120.781 120.200 -0.069 0.000 2.147 342 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 342 E C 1.999 178.560 176.600 -0.064 0.000 1.005 342 E CA 1.145 57.534 56.400 -0.018 0.000 0.810 342 E CB -0.123 29.621 29.700 0.074 0.000 0.736 342 E HN 0.504 nan 8.360 nan 0.000 0.460 343 E N 0.697 120.795 120.200 -0.170 0.000 2.072 343 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 343 E C 2.027 178.571 176.600 -0.094 0.000 0.985 343 E CA 0.791 57.107 56.400 -0.139 0.000 0.801 343 E CB -0.094 29.505 29.700 -0.169 0.000 0.750 343 E HN 0.376 nan 8.360 nan 0.000 0.452 344 E N 0.652 120.753 120.200 -0.166 0.000 2.072 344 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 344 E C 1.885 178.440 176.600 -0.075 0.000 0.985 344 E CA 0.870 57.181 56.400 -0.148 0.000 0.801 344 E CB -0.010 29.576 29.700 -0.189 0.000 0.750 344 E HN 0.146 nan 8.360 nan 0.000 0.452 345 A N 0.786 123.571 122.820 -0.059 0.000 2.172 345 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 345 A C 1.789 179.374 177.584 0.002 0.000 1.154 345 A CA 0.963 52.986 52.037 -0.023 0.000 0.701 345 A CB -0.304 18.689 19.000 -0.011 0.000 0.789 345 A HN 0.238 nan 8.150 nan 0.000 0.465 346 N N -1.191 117.510 118.700 0.002 0.000 2.402 346 N HA 0.079 4.819 4.740 -0.000 0.000 0.174 346 N C 1.170 176.701 175.510 0.034 0.000 1.027 346 N CA 1.315 54.382 53.050 0.029 0.000 0.891 346 N CB 0.487 38.989 38.487 0.025 0.000 1.016 346 N HN 0.573 nan 8.380 nan 0.000 0.439 347 G N -0.065 108.747 108.800 0.019 0.000 2.276 347 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.177 347 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.177 347 G C -0.031 174.892 174.900 0.038 0.000 1.017 347 G CA -0.432 44.683 45.100 0.026 0.000 0.750 347 G HN 0.070 nan 8.290 nan 0.000 0.506 348 L N 0.536 121.787 121.223 0.047 0.000 2.567 348 L HA 0.585 4.925 4.340 -0.000 0.000 0.238 348 L C 1.343 178.216 176.870 0.005 0.000 1.168 348 L CA 0.073 54.976 54.840 0.105 0.000 0.817 348 L CB 0.496 42.736 42.059 0.303 0.000 1.409 348 L HN 0.310 nan 8.230 nan 0.000 0.502 349 D N -1.797 118.628 120.400 0.042 0.000 2.267 349 D HA -0.118 4.522 4.640 -0.000 0.000 0.297 349 D C 1.689 177.927 176.300 -0.103 0.000 1.087 349 D CA 0.065 54.030 54.000 -0.058 0.000 0.864 349 D CB -0.337 40.470 40.800 0.011 0.000 1.557 349 D HN 0.771 nan 8.370 nan 0.000 0.523 350 W N 3.178 124.478 121.300 0.000 0.000 2.285 350 W HA -0.287 4.373 4.660 -0.000 0.000 0.290 350 W C 1.701 178.235 176.519 0.024 0.000 1.217 350 W CA 1.623 58.972 57.345 0.006 0.000 1.207 350 W CB -0.970 28.498 29.460 0.013 0.000 1.136 350 W HN 0.062 nan 8.180 nan 0.000 0.546 351 M N 0.837 119.981 119.600 -0.759 0.000 2.216 351 M HA 0.146 4.626 4.480 -0.000 0.000 0.264 351 M C 1.514 177.634 176.300 -0.299 0.000 1.080 351 M CA 0.752 55.664 55.300 -0.647 0.000 1.153 351 M CB -1.664 30.348 32.600 -0.979 0.000 1.356 351 M HN -0.069 nan 8.290 nan 0.000 0.432 352 L N 0.000 121.063 121.223 -0.267 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 352 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502