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 1t8q_1_D DATA FIRST_RESID 30 DATA SEQUENCE EKIVIAHRGA SGYLPEHTLP AKAXAYAQGA DYLEQDLVXT KDDNLVVLHD DATA SEQUENCE HYLDRVTDVA DRFPDRARKD GRYYAIDFTL DEIKSLKFTE GFDIENGKKV DATA SEQUENCE QTYPGRFPXG KSDFRVHTFE EEIEFVQGLN HSTGKNIGIY PEIKAPWFHH DATA SEQUENCE QEGKDIAAKT LEVLKKYGYT GKDDKVYLQC FDADELKRIK NELEPKXGXE DATA SEQUENCE LNLVQLIAYT DWNETQQKQP DGSWVNYNYD WXFKPGAXKQ VAEYADGIGP DATA SEQUENCE DYHXLIEETS QPGNIKLTGX VQDAQQNKLV VHPYTVRSDK LPEYTPDVNQ DATA SEQUENCE LYDALYNKAG VNGLFTDFPD KAVKFLN 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.639 176.600 0.066 0.000 1.382 30 E CA 0.000 56.428 56.400 0.046 0.000 0.976 30 E CB 0.000 29.708 29.700 0.013 0.000 0.812 31 K N 1.992 122.405 120.400 0.021 0.000 2.227 31 K HA 0.453 4.789 4.320 0.026 0.000 0.280 31 K C -0.068 176.542 176.600 0.017 0.000 1.041 31 K CA -0.194 56.112 56.287 0.032 0.000 0.905 31 K CB 0.678 33.098 32.500 -0.134 0.000 1.068 31 K HN 0.319 nan 8.250 nan 0.000 0.470 32 I N -1.068 119.570 120.570 0.113 0.000 2.676 32 I HA 0.506 4.691 4.170 0.026 0.000 0.309 32 I C -0.531 175.646 176.117 0.101 0.000 0.990 32 I CA -1.171 60.184 61.300 0.091 0.000 1.168 32 I CB 1.591 39.669 38.000 0.130 0.000 1.343 32 I HN 0.100 nan 8.210 nan 0.000 0.482 33 V N 5.405 125.354 119.914 0.059 0.000 2.409 33 V HA 0.448 4.584 4.120 0.026 0.000 0.291 33 V C -0.046 176.037 176.094 -0.020 0.000 1.020 33 V CA -0.336 61.986 62.300 0.038 0.000 0.848 33 V CB 1.369 33.208 31.823 0.027 0.000 0.990 33 V HN 0.517 nan 8.190 nan 0.000 0.430 34 I N 4.170 124.646 120.570 -0.157 0.000 2.339 34 I HA 0.591 4.776 4.170 0.026 0.000 0.290 34 I C 0.657 176.717 176.117 -0.095 0.000 0.994 34 I CA -0.485 60.662 61.300 -0.256 0.000 1.191 34 I CB 1.718 39.148 38.000 -0.950 0.000 1.343 34 I HN 0.651 nan 8.210 nan 0.000 0.458 35 A N 5.927 128.762 122.820 0.024 0.000 2.396 35 A HA 0.101 4.436 4.320 0.026 0.000 0.279 35 A C 0.052 177.717 177.584 0.134 0.000 1.165 35 A CA -0.154 51.933 52.037 0.083 0.000 0.824 35 A CB -0.291 18.759 19.000 0.083 0.000 1.100 35 A HN 0.796 nan 8.150 nan 0.000 0.516 36 H N 3.562 122.681 119.070 0.082 0.000 3.089 36 H HA 0.133 4.704 4.556 0.025 0.000 0.262 36 H C 0.192 175.477 175.328 -0.072 0.000 1.160 36 H CA 0.291 56.404 56.048 0.108 0.000 1.482 36 H CB -0.220 29.617 29.762 0.126 0.000 1.511 36 H HN 0.915 nan 8.280 nan 0.000 0.483 37 R N 2.666 122.936 120.500 -0.383 0.000 3.651 37 R HA -0.229 4.127 4.340 0.026 0.000 0.292 37 R C 0.858 176.956 176.300 -0.337 0.000 1.161 37 R CA 0.516 56.188 56.100 -0.713 0.000 0.787 37 R CB -1.921 27.722 30.300 -1.095 0.000 1.249 37 R HN 1.070 nan 8.270 nan 0.000 0.476 38 G N -0.579 108.162 108.800 -0.098 0.000 2.584 38 G HA2 -0.133 3.842 3.960 0.026 0.000 0.229 38 G HA3 -0.133 3.842 3.960 0.026 0.000 0.229 38 G C 0.105 174.971 174.900 -0.056 0.000 1.320 38 G CA 0.074 45.161 45.100 -0.021 0.000 0.891 38 G HN 0.889 nan 8.290 nan 0.000 0.573 39 A N 0.241 123.044 122.820 -0.027 0.000 3.074 39 A HA 0.569 4.905 4.320 0.026 0.000 0.251 39 A C 2.010 179.463 177.584 -0.217 0.000 1.695 39 A CA 1.425 53.424 52.037 -0.063 0.000 1.343 39 A CB -1.061 18.012 19.000 0.122 0.000 1.078 39 A HN 2.253 nan 8.150 nan 0.000 0.644 40 S N -0.458 115.072 115.700 -0.284 0.000 2.440 40 S HA -0.149 4.336 4.470 0.026 0.000 0.240 40 S C 1.769 176.074 174.600 -0.491 0.000 1.014 40 S CA 1.387 59.386 58.200 -0.336 0.000 0.980 40 S CB -0.531 62.484 63.200 -0.308 0.000 0.775 40 S HN 0.773 nan 8.310 nan 0.000 0.499 41 G N -0.400 107.867 108.800 -0.889 0.000 2.484 41 G HA2 0.027 4.003 3.960 0.026 0.000 0.218 41 G HA3 0.027 4.003 3.960 0.026 0.000 0.218 41 G C 0.942 175.331 174.900 -0.852 0.000 1.130 41 G CA 0.514 44.798 45.100 -1.360 0.000 0.784 41 G HN 0.717 nan 8.290 nan 0.000 0.543 42 Y N -1.174 118.973 120.300 -0.254 0.000 2.483 42 Y HA 0.521 5.097 4.550 0.043 0.000 0.258 42 Y C 0.618 176.541 175.900 0.039 0.000 1.083 42 Y CA -0.546 57.534 58.100 -0.033 0.000 1.283 42 Y CB 0.807 39.275 38.460 0.013 0.000 1.178 42 Y HN -0.093 nan 8.280 nan 0.000 0.515 43 L N 0.180 121.421 121.223 0.030 0.000 2.424 43 L HA 0.474 4.830 4.340 0.026 0.000 0.258 43 L C -2.801 173.907 176.870 -0.270 0.000 0.995 43 L CA -2.491 52.261 54.840 -0.147 0.000 0.821 43 L CB 2.428 44.402 42.059 -0.141 0.000 1.383 43 L HN -0.329 nan 8.230 nan 0.000 0.410 44 P HA -0.067 nan 4.420 nan 0.000 0.261 44 P C -0.816 176.370 177.300 -0.190 0.000 1.173 44 P CA -0.009 62.893 63.100 -0.329 0.000 0.760 44 P CB 0.156 31.491 31.700 -0.609 0.000 0.783 45 E N 4.415 124.560 120.200 -0.093 0.000 2.534 45 E HA -0.219 4.147 4.350 0.026 0.000 0.264 45 E C 0.131 176.599 176.600 -0.221 0.000 0.981 45 E CA -0.030 56.248 56.400 -0.203 0.000 0.948 45 E CB -0.217 29.341 29.700 -0.235 0.000 0.934 45 E HN 0.523 nan 8.360 nan 0.000 0.459 46 H N -1.070 117.890 119.070 -0.183 0.000 4.492 46 H HA -0.234 4.338 4.556 0.026 0.000 0.142 46 H C 0.410 175.657 175.328 -0.135 0.000 0.772 46 H CA 1.675 57.612 56.048 -0.184 0.000 1.239 46 H CB -2.400 27.197 29.762 -0.275 0.000 0.868 46 H HN 0.892 nan 8.280 nan 0.000 0.450 47 T N -0.218 114.258 114.554 -0.129 0.000 2.939 47 T HA 0.176 4.541 4.350 0.026 0.000 0.319 47 T C 2.034 176.689 174.700 -0.075 0.000 1.082 47 T CA 0.326 62.381 62.100 -0.075 0.000 1.133 47 T CB 0.738 69.565 68.868 -0.068 0.000 1.019 47 T HN 0.294 nan 8.240 nan 0.000 0.548 48 L N 2.493 123.595 121.223 -0.201 0.000 2.081 48 L HA -0.039 4.316 4.340 0.026 0.000 0.212 48 L C -0.386 176.291 176.870 -0.321 0.000 1.080 48 L CA 1.396 55.885 54.840 -0.585 0.000 0.754 48 L CB -1.684 39.929 42.059 -0.743 0.000 0.893 48 L HN 0.563 nan 8.230 nan 0.000 0.433 49 P HA -0.148 nan 4.420 nan 0.000 0.216 49 P C 1.507 178.825 177.300 0.030 0.000 1.153 49 P CA 1.681 64.798 63.100 0.029 0.000 0.848 49 P CB 0.023 31.799 31.700 0.127 0.000 0.787 50 A N -0.200 122.610 122.820 -0.018 0.000 1.933 50 A HA -0.191 4.145 4.320 0.026 0.000 0.218 50 A C 2.083 179.683 177.584 0.026 0.000 1.175 50 A CA 1.545 53.570 52.037 -0.021 0.000 0.628 50 A CB -0.886 18.056 19.000 -0.098 0.000 0.814 50 A HN 0.035 nan 8.150 nan 0.000 0.444 51 K N 0.262 120.659 120.400 -0.004 0.000 2.062 51 K HA 0.109 4.444 4.320 0.026 0.000 0.205 51 K C 1.436 178.198 176.600 0.269 0.000 1.051 51 K CA 0.842 57.181 56.287 0.087 0.000 0.941 51 K CB -1.056 31.405 32.500 -0.065 0.000 0.719 51 K HN 0.479 nan 8.250 nan 0.000 0.440 55 Y N 1.490 121.858 120.300 0.113 0.000 2.097 55 Y HA -0.054 4.510 4.550 0.024 0.000 0.282 55 Y C 2.717 178.650 175.900 0.054 0.000 1.152 55 Y CA 2.646 60.797 58.100 0.084 0.000 1.136 55 Y CB -0.107 38.409 38.460 0.095 0.000 0.975 55 Y HN 0.420 nan 8.280 nan 0.000 0.498 56 A N 0.001 123.028 122.820 0.345 0.000 1.940 56 A HA -0.250 4.085 4.320 0.026 0.000 0.219 56 A C 1.950 179.616 177.584 0.137 0.000 1.176 56 A CA 1.880 54.046 52.037 0.215 0.000 0.631 56 A CB -0.665 18.420 19.000 0.141 0.000 0.814 56 A HN 0.688 nan 8.150 nan 0.000 0.446 57 Q N -1.678 118.199 119.800 0.128 0.000 2.482 57 Q HA 0.198 4.554 4.340 0.026 0.000 0.209 57 Q C 1.084 177.122 176.000 0.064 0.000 0.961 57 Q CA 0.458 56.320 55.803 0.099 0.000 0.945 57 Q CB 0.005 28.822 28.738 0.131 0.000 1.012 57 Q HN 0.919 nan 8.270 nan 0.000 0.515 58 G N 0.342 109.164 108.800 0.037 0.000 2.148 58 G HA2 -0.227 3.749 3.960 0.026 0.000 0.203 58 G HA3 -0.227 3.749 3.960 0.026 0.000 0.203 58 G C 0.186 175.060 174.900 -0.043 0.000 0.993 58 G CA -0.197 44.894 45.100 -0.014 0.000 0.661 58 G HN 0.499 nan 8.290 nan 0.000 0.518 59 A N 0.285 123.085 122.820 -0.034 0.000 2.511 59 A HA 0.497 4.832 4.320 0.026 0.000 0.242 59 A C 1.247 178.771 177.584 -0.101 0.000 1.069 59 A CA 0.935 52.954 52.037 -0.030 0.000 0.763 59 A CB 0.289 19.297 19.000 0.015 0.000 1.001 59 A HN 0.257 nan 8.150 nan 0.000 0.498 60 D N 0.040 120.415 120.400 -0.041 0.000 2.213 60 D HA 0.040 4.695 4.640 0.026 0.000 0.205 60 D C -0.430 175.716 176.300 -0.258 0.000 0.961 60 D CA 1.699 55.637 54.000 -0.102 0.000 0.853 60 D CB 0.106 40.949 40.800 0.070 0.000 0.967 60 D HN 0.644 nan 8.370 nan 0.000 0.496 61 Y N -0.584 119.709 120.300 -0.012 0.000 2.553 61 Y HA 0.430 4.995 4.550 0.026 0.000 0.347 61 Y C -0.369 175.568 175.900 0.061 0.000 1.019 61 Y CA -0.895 57.242 58.100 0.062 0.000 1.032 61 Y CB 2.068 40.624 38.460 0.160 0.000 1.284 61 Y HN -0.343 nan 8.280 nan 0.000 0.466 62 L N 2.299 123.689 121.223 0.278 0.000 2.341 62 L HA 0.466 4.822 4.340 0.026 0.000 0.278 62 L C -0.379 176.672 176.870 0.302 0.000 1.005 62 L CA -0.760 54.222 54.840 0.237 0.000 0.818 62 L CB 1.933 44.132 42.059 0.233 0.000 1.259 62 L HN 0.603 nan 8.230 nan 0.000 0.418 63 E N 2.495 122.854 120.200 0.264 0.000 2.266 63 E HA 0.351 4.717 4.350 0.026 0.000 0.277 63 E C -1.286 175.509 176.600 0.326 0.000 1.018 63 E CA -0.596 55.990 56.400 0.311 0.000 0.840 63 E CB 1.499 31.375 29.700 0.292 0.000 1.082 63 E HN 0.485 nan 8.360 nan 0.000 0.395 64 Q N 1.928 121.890 119.800 0.271 0.000 2.377 64 Q HA 0.414 4.770 4.340 0.026 0.000 0.271 64 Q C -1.403 174.568 176.000 -0.049 0.000 1.077 64 Q CA -0.634 55.221 55.803 0.087 0.000 0.820 64 Q CB 2.055 30.844 28.738 0.086 0.000 1.347 64 Q HN 0.330 nan 8.270 nan 0.000 0.444 65 D N 1.585 121.805 120.400 -0.300 0.000 2.375 65 D HA 0.521 5.176 4.640 0.026 0.000 0.247 65 D C -0.796 175.331 176.300 -0.288 0.000 1.061 65 D CA -0.271 53.626 54.000 -0.173 0.000 0.834 65 D CB 1.557 42.362 40.800 0.009 0.000 1.247 65 D HN 0.326 nan 8.370 nan 0.000 0.489 66 L N 1.411 122.485 121.223 -0.249 0.000 2.354 66 L HA 0.734 5.090 4.340 0.026 0.000 0.269 66 L C 0.089 176.849 176.870 -0.184 0.000 1.005 66 L CA -1.068 53.599 54.840 -0.289 0.000 0.819 66 L CB 2.020 43.801 42.059 -0.464 0.000 1.311 66 L HN 0.188 nan 8.230 nan 0.000 0.423 70 K N 0.517 120.946 120.400 0.047 0.000 2.063 70 K HA -0.137 4.199 4.320 0.026 0.000 0.208 70 K C 1.131 177.734 176.600 0.005 0.000 1.048 70 K CA 2.336 58.626 56.287 0.004 0.000 0.928 70 K CB -0.451 32.033 32.500 -0.026 0.000 0.713 70 K HN 0.714 nan 8.250 nan 0.000 0.442 71 D N 0.719 121.132 120.400 0.021 0.000 2.400 71 D HA -0.059 4.597 4.640 0.026 0.000 0.243 71 D C -0.718 175.596 176.300 0.023 0.000 1.184 71 D CA 0.245 54.257 54.000 0.020 0.000 0.853 71 D CB -0.459 40.358 40.800 0.029 0.000 0.944 71 D HN 0.248 nan 8.370 nan 0.000 0.501 72 D N 0.073 120.485 120.400 0.020 0.000 2.699 72 D HA -0.149 4.506 4.640 0.026 0.000 0.239 72 D C -0.532 175.784 176.300 0.026 0.000 1.136 72 D CA 0.539 54.549 54.000 0.018 0.000 0.668 72 D CB -1.165 39.640 40.800 0.010 0.000 1.060 72 D HN 0.475 nan 8.370 nan 0.000 0.429 73 N N 0.268 118.989 118.700 0.035 0.000 2.459 73 N HA 0.517 5.272 4.740 0.026 0.000 0.288 73 N C -0.356 175.173 175.510 0.032 0.000 1.186 73 N CA -0.582 52.495 53.050 0.044 0.000 0.917 73 N CB 1.718 40.237 38.487 0.053 0.000 1.219 73 N HN 0.025 nan 8.380 nan 0.000 0.525 74 L N 2.084 123.333 121.223 0.043 0.000 2.295 74 L HA 0.344 4.699 4.340 0.026 0.000 0.281 74 L C -0.469 176.410 176.870 0.015 0.000 1.018 74 L CA -0.690 54.154 54.840 0.007 0.000 0.841 74 L CB 0.770 42.846 42.059 0.028 0.000 1.218 74 L HN 0.289 nan 8.230 nan 0.000 0.424 75 V N 2.735 122.626 119.914 -0.039 0.000 2.850 75 V HA 0.655 4.790 4.120 0.026 0.000 0.315 75 V C -0.149 175.836 176.094 -0.182 0.000 1.064 75 V CA -0.913 61.341 62.300 -0.077 0.000 0.979 75 V CB 1.742 33.527 31.823 -0.063 0.000 1.039 75 V HN 0.287 nan 8.190 nan 0.000 0.452 76 V N 4.445 124.178 119.914 -0.302 0.000 2.372 76 V HA 0.530 4.665 4.120 0.026 0.000 0.261 76 V C -0.175 175.642 176.094 -0.463 0.000 1.055 76 V CA 0.056 62.063 62.300 -0.488 0.000 0.930 76 V CB 0.308 31.753 31.823 -0.630 0.000 1.031 76 V HN 0.714 nan 8.190 nan 0.000 0.479 77 L N 4.671 125.710 121.223 -0.308 0.000 2.513 77 L HA 0.474 4.829 4.340 0.026 0.000 0.261 77 L C 0.960 177.875 176.870 0.075 0.000 0.945 77 L CA -0.364 54.452 54.840 -0.041 0.000 0.848 77 L CB 1.947 44.008 42.059 0.004 0.000 1.334 77 L HN 0.708 nan 8.230 nan 0.000 0.407 78 H N 0.559 119.690 119.070 0.103 0.000 2.489 78 H HA 0.051 4.623 4.556 0.028 0.000 0.293 78 H C -0.564 174.806 175.328 0.070 0.000 1.066 78 H CA 1.435 57.547 56.048 0.107 0.000 1.305 78 H CB -0.017 29.801 29.762 0.094 0.000 1.386 78 H HN 0.668 nan 8.280 nan 0.000 0.551 79 D N -1.320 118.867 120.400 -0.356 0.000 2.692 79 D HA -0.016 4.640 4.640 0.026 0.000 0.303 79 D C 0.741 176.951 176.300 -0.152 0.000 1.278 79 D CA -0.500 53.337 54.000 -0.271 0.000 0.852 79 D CB -0.090 40.428 40.800 -0.470 0.000 1.375 79 D HN 0.170 nan 8.370 nan 0.000 0.453 80 H N -1.359 117.473 119.070 -0.395 0.000 2.556 80 H HA 0.140 4.711 4.556 0.026 0.000 0.268 80 H C -0.508 174.504 175.328 -0.528 0.000 0.996 80 H CA 0.186 55.972 56.048 -0.436 0.000 1.157 80 H CB -1.068 28.323 29.762 -0.620 0.000 1.355 80 H HN 0.267 nan 8.280 nan 0.000 0.597 81 Y N 0.117 120.167 120.300 -0.417 0.000 2.352 81 Y HA 0.222 4.787 4.550 0.025 0.000 0.326 81 Y C 0.919 176.719 175.900 -0.166 0.000 1.166 81 Y CA -0.922 56.944 58.100 -0.390 0.000 1.182 81 Y CB 1.481 39.657 38.460 -0.473 0.000 1.216 81 Y HN -0.055 nan 8.280 nan 0.000 0.474 82 L N 1.310 122.570 121.223 0.061 0.000 2.537 82 L HA 0.056 4.411 4.340 0.026 0.000 0.224 82 L C 1.322 178.167 176.870 -0.043 0.000 1.065 82 L CA 0.785 55.630 54.840 0.009 0.000 0.860 82 L CB -0.386 41.640 42.059 -0.054 0.000 1.086 82 L HN 0.750 nan 8.230 nan 0.000 0.482 83 D N -1.598 118.798 120.400 -0.007 0.000 2.358 83 D HA -0.088 4.568 4.640 0.026 0.000 0.241 83 D C 1.242 177.444 176.300 -0.163 0.000 1.094 83 D CA 0.383 54.358 54.000 -0.041 0.000 0.907 83 D CB 0.007 40.874 40.800 0.112 0.000 0.893 83 D HN 0.037 nan 8.370 nan 0.000 0.528 84 R N 0.080 120.363 120.500 -0.363 0.000 2.549 84 R HA 0.192 4.548 4.340 0.026 0.000 0.344 84 R C 0.824 176.471 176.300 -1.089 0.000 0.979 84 R CA 0.328 55.905 56.100 -0.870 0.000 1.140 84 R CB 1.097 31.101 30.300 -0.495 0.000 1.377 84 R HN 0.300 nan 8.270 nan 0.000 0.541 85 V N -3.564 115.962 119.914 -0.646 0.000 3.432 85 V HA 0.309 4.444 4.120 0.026 0.000 0.290 85 V C 0.255 176.026 176.094 -0.538 0.000 1.591 85 V CA 0.246 62.158 62.300 -0.647 0.000 1.069 85 V CB 0.697 32.199 31.823 -0.534 0.000 0.892 85 V HN 0.123 nan 8.190 nan 0.000 0.436 86 T N -2.193 112.253 114.554 -0.180 0.000 2.778 86 T HA 0.488 4.854 4.350 0.026 0.000 0.293 86 T C -0.502 174.221 174.700 0.038 0.000 1.144 86 T CA 0.419 62.484 62.100 -0.059 0.000 1.010 86 T CB 1.913 70.764 68.868 -0.029 0.000 1.325 86 T HN 0.251 nan 8.240 nan 0.000 0.515 87 D N 0.524 120.926 120.400 0.003 0.000 2.395 87 D HA 0.077 4.733 4.640 0.026 0.000 0.226 87 D C 1.690 177.943 176.300 -0.079 0.000 1.146 87 D CA -0.333 53.649 54.000 -0.030 0.000 0.830 87 D CB -0.088 40.695 40.800 -0.029 0.000 0.958 87 D HN 0.305 nan 8.370 nan 0.000 0.501 88 V N 1.236 121.075 119.914 -0.124 0.000 2.317 88 V HA -0.358 3.777 4.120 0.026 0.000 0.251 88 V C 2.349 178.220 176.094 -0.372 0.000 1.065 88 V CA 2.571 64.743 62.300 -0.214 0.000 1.049 88 V CB -0.630 30.953 31.823 -0.400 0.000 0.651 88 V HN 0.360 nan 8.190 nan 0.000 0.450 89 A N -0.676 121.825 122.820 -0.531 0.000 1.940 89 A HA -0.244 4.092 4.320 0.026 0.000 0.219 89 A C 1.967 179.467 177.584 -0.141 0.000 1.176 89 A CA 2.102 53.850 52.037 -0.481 0.000 0.631 89 A CB -0.639 18.225 19.000 -0.226 0.000 0.814 89 A HN 0.696 nan 8.150 nan 0.000 0.446 90 D N -0.919 119.412 120.400 -0.115 0.000 2.162 90 D HA -0.029 4.626 4.640 0.026 0.000 0.205 90 D C 2.174 178.411 176.300 -0.106 0.000 0.964 90 D CA 0.844 54.797 54.000 -0.078 0.000 0.847 90 D CB -0.291 40.461 40.800 -0.080 0.000 0.988 90 D HN 0.418 nan 8.370 nan 0.000 0.480 91 R N -0.589 119.822 120.500 -0.149 0.000 2.153 91 R HA 0.046 4.402 4.340 0.026 0.000 0.218 91 R C 0.254 176.165 176.300 -0.648 0.000 1.072 91 R CA 0.621 56.497 56.100 -0.375 0.000 0.990 91 R CB 0.196 30.280 30.300 -0.360 0.000 0.889 91 R HN 0.113 nan 8.270 nan 0.000 0.452 92 F N 0.055 120.029 119.950 0.040 0.000 2.627 92 F HA 0.267 4.809 4.527 0.025 0.000 0.344 92 F C -1.715 174.263 175.800 0.297 0.000 1.505 92 F CA -2.031 56.093 58.000 0.207 0.000 1.111 92 F CB 1.539 40.781 39.000 0.404 0.000 1.585 92 F HN -0.160 nan 8.300 nan 0.000 0.582 93 P HA -0.190 nan 4.420 nan 0.000 0.216 93 P C 0.326 177.848 177.300 0.371 0.000 1.150 93 P CA 1.706 64.994 63.100 0.314 0.000 0.843 93 P CB 0.440 32.235 31.700 0.158 0.000 0.787 94 D N -0.990 119.593 120.400 0.306 0.000 2.388 94 D HA 0.073 4.729 4.640 0.026 0.000 0.221 94 D C 1.281 177.705 176.300 0.205 0.000 1.133 94 D CA 0.011 54.138 54.000 0.212 0.000 0.831 94 D CB 0.095 40.981 40.800 0.144 0.000 0.962 94 D HN 0.134 nan 8.370 nan 0.000 0.502 95 R N 0.445 121.155 120.500 0.350 0.000 2.427 95 R HA 0.307 4.663 4.340 0.026 0.000 0.262 95 R C 0.460 176.799 176.300 0.066 0.000 0.943 95 R CA -0.226 56.013 56.100 0.231 0.000 1.081 95 R CB 0.535 31.056 30.300 0.369 0.000 1.166 95 R HN 0.006 nan 8.270 nan 0.000 0.534 96 A N 1.327 124.024 122.820 -0.205 0.000 2.322 96 A HA 0.425 4.760 4.320 0.026 0.000 0.269 96 A C 0.543 178.030 177.584 -0.163 0.000 1.094 96 A CA -0.377 51.339 52.037 -0.534 0.000 0.807 96 A CB 0.829 19.221 19.000 -1.014 0.000 1.047 96 A HN 0.133 nan 8.150 nan 0.000 0.487 97 R N 0.185 120.662 120.500 -0.038 0.000 2.828 97 R HA 0.153 4.509 4.340 0.026 0.000 0.270 97 R C 0.775 177.082 176.300 0.011 0.000 1.244 97 R CA -0.346 55.769 56.100 0.026 0.000 1.143 97 R CB 0.215 30.582 30.300 0.113 0.000 1.128 97 R HN 0.747 nan 8.270 nan 0.000 0.587 98 K N 0.963 121.377 120.400 0.023 0.000 2.362 98 K HA -0.103 4.233 4.320 0.026 0.000 0.200 98 K C 0.915 177.536 176.600 0.035 0.000 1.046 98 K CA 1.251 57.550 56.287 0.021 0.000 0.952 98 K CB 0.013 32.524 32.500 0.018 0.000 0.753 98 K HN 0.546 nan 8.250 nan 0.000 0.466 99 D N -0.727 119.714 120.400 0.069 0.000 2.339 99 D HA 0.014 4.670 4.640 0.026 0.000 0.217 99 D C 1.135 177.457 176.300 0.036 0.000 1.050 99 D CA 0.704 54.746 54.000 0.070 0.000 0.856 99 D CB 0.317 41.194 40.800 0.127 0.000 0.922 99 D HN 0.212 nan 8.370 nan 0.000 0.518 100 G N 0.547 109.351 108.800 0.007 0.000 2.176 100 G HA2 -0.261 3.715 3.960 0.026 0.000 0.253 100 G HA3 -0.261 3.715 3.960 0.026 0.000 0.253 100 G C 0.198 175.032 174.900 -0.111 0.000 0.979 100 G CA -0.166 44.903 45.100 -0.052 0.000 0.641 100 G HN 0.338 nan 8.290 nan 0.000 0.530 101 R N -0.341 120.121 120.500 -0.062 0.000 2.486 101 R HA 0.572 4.928 4.340 0.026 0.000 0.286 101 R C -0.552 175.665 176.300 -0.138 0.000 0.999 101 R CA -0.823 55.218 56.100 -0.098 0.000 0.993 101 R CB 0.492 30.689 30.300 -0.171 0.000 1.084 101 R HN 0.263 nan 8.270 nan 0.000 0.487 102 Y N 1.450 121.763 120.300 0.021 0.000 2.327 102 Y HA 0.273 4.839 4.550 0.027 0.000 0.336 102 Y C -0.104 175.810 175.900 0.023 0.000 1.035 102 Y CA -0.339 57.867 58.100 0.177 0.000 1.165 102 Y CB 0.841 39.421 38.460 0.199 0.000 1.181 102 Y HN 0.373 nan 8.280 nan 0.000 0.494 103 Y N 0.588 121.094 120.300 0.344 0.000 2.377 103 Y HA 0.449 5.015 4.550 0.027 0.000 0.339 103 Y C 1.010 177.085 175.900 0.292 0.000 1.011 103 Y CA -0.815 57.384 58.100 0.165 0.000 1.093 103 Y CB 1.889 40.391 38.460 0.070 0.000 1.201 103 Y HN 0.779 nan 8.280 nan 0.000 0.455 104 A N 3.098 126.098 122.820 0.300 0.000 1.940 104 A HA -0.192 4.143 4.320 0.026 0.000 0.219 104 A C 1.987 179.746 177.584 0.292 0.000 1.176 104 A CA 1.590 53.795 52.037 0.280 0.000 0.631 104 A CB -0.694 18.395 19.000 0.149 0.000 0.814 104 A HN 0.976 nan 8.150 nan 0.000 0.446 105 I N -0.351 120.373 120.570 0.257 0.000 2.657 105 I HA -0.205 3.981 4.170 0.026 0.000 0.261 105 I C 0.623 176.782 176.117 0.070 0.000 1.212 105 I CA 1.355 62.743 61.300 0.148 0.000 1.453 105 I CB -0.089 37.970 38.000 0.097 0.000 1.092 105 I HN 0.251 nan 8.210 nan 0.000 0.452 106 D N -0.195 120.251 120.400 0.076 0.000 2.339 106 D HA 0.109 4.765 4.640 0.026 0.000 0.217 106 D C -0.279 175.751 176.300 -0.451 0.000 1.050 106 D CA 0.466 54.350 54.000 -0.193 0.000 0.856 106 D CB 0.192 40.822 40.800 -0.284 0.000 0.922 106 D HN 0.136 nan 8.370 nan 0.000 0.518 107 F N 0.517 120.451 119.950 -0.027 0.000 2.532 107 F HA 0.232 4.776 4.527 0.027 0.000 0.321 107 F C 1.205 176.970 175.800 -0.059 0.000 1.089 107 F CA -1.187 56.753 58.000 -0.100 0.000 0.926 107 F CB 1.293 40.182 39.000 -0.185 0.000 1.168 107 F HN -0.337 nan 8.300 nan 0.000 0.459 108 T N -0.394 114.229 114.554 0.116 0.000 2.726 108 T HA 0.119 4.484 4.350 0.026 0.000 0.294 108 T C 0.948 175.702 174.700 0.091 0.000 1.013 108 T CA -0.538 61.611 62.100 0.081 0.000 0.996 108 T CB 0.673 69.581 68.868 0.067 0.000 1.016 108 T HN 0.600 nan 8.240 nan 0.000 0.529 109 L N 0.460 121.726 121.223 0.072 0.000 2.072 109 L HA 0.093 4.448 4.340 0.026 0.000 0.205 109 L C 2.048 178.961 176.870 0.071 0.000 1.079 109 L CA 1.892 56.772 54.840 0.067 0.000 0.752 109 L CB -1.155 40.940 42.059 0.060 0.000 0.906 109 L HN 0.798 nan 8.230 nan 0.000 0.436 110 D N -0.404 120.043 120.400 0.078 0.000 2.123 110 D HA -0.216 4.440 4.640 0.026 0.000 0.196 110 D C 2.050 178.419 176.300 0.116 0.000 0.992 110 D CA 1.694 55.748 54.000 0.090 0.000 0.833 110 D CB 0.011 40.865 40.800 0.090 0.000 0.954 110 D HN 0.507 nan 8.370 nan 0.000 0.455 111 E N -0.132 120.140 120.200 0.120 0.000 2.106 111 E HA -0.112 4.253 4.350 0.026 0.000 0.192 111 E C 2.170 178.805 176.600 0.058 0.000 0.984 111 E CA 0.555 57.037 56.400 0.137 0.000 0.806 111 E CB 0.003 29.713 29.700 0.017 0.000 0.750 111 E HN 0.374 nan 8.360 nan 0.000 0.458 112 I N 1.065 121.644 120.570 0.014 0.000 2.353 112 I HA -0.221 3.965 4.170 0.026 0.000 0.248 112 I C 2.179 178.325 176.117 0.047 0.000 1.119 112 I CA 0.984 62.275 61.300 -0.016 0.000 1.417 112 I CB -0.135 37.867 38.000 0.002 0.000 1.078 112 I HN -0.010 nan 8.210 nan 0.000 0.421 113 K N 0.594 121.036 120.400 0.069 0.000 2.365 113 K HA -0.075 4.260 4.320 0.026 0.000 0.199 113 K C 2.061 178.717 176.600 0.093 0.000 1.045 113 K CA 1.413 57.746 56.287 0.077 0.000 0.962 113 K CB -0.039 32.504 32.500 0.072 0.000 0.759 113 K HN 0.363 nan 8.250 nan 0.000 0.469 114 S N 0.251 116.023 115.700 0.119 0.000 2.562 114 S HA 0.074 4.560 4.470 0.026 0.000 0.221 114 S C 0.845 175.521 174.600 0.127 0.000 0.975 114 S CA -0.232 58.045 58.200 0.128 0.000 0.918 114 S CB -0.211 63.092 63.200 0.172 0.000 0.772 114 S HN 0.054 nan 8.310 nan 0.000 0.531 115 L N 1.705 123.007 121.223 0.132 0.000 2.453 115 L HA 0.364 4.719 4.340 0.026 0.000 0.261 115 L C 0.381 177.325 176.870 0.124 0.000 1.179 115 L CA -0.582 54.329 54.840 0.118 0.000 0.813 115 L CB 0.437 42.548 42.059 0.087 0.000 1.110 115 L HN 0.036 nan 8.230 nan 0.000 0.466 116 K N 2.456 122.920 120.400 0.107 0.000 2.262 116 K HA 0.278 4.614 4.320 0.026 0.000 0.282 116 K C -0.749 175.952 176.600 0.168 0.000 1.066 116 K CA -0.231 56.136 56.287 0.134 0.000 0.901 116 K CB 0.974 33.525 32.500 0.086 0.000 1.089 116 K HN 0.263 nan 8.250 nan 0.000 0.476 117 F N 1.734 121.760 119.950 0.126 0.000 2.384 117 F HA 0.246 4.787 4.527 0.023 0.000 0.338 117 F C 0.561 176.453 175.800 0.152 0.000 1.103 117 F CA 0.291 58.359 58.000 0.114 0.000 1.157 117 F CB 1.341 40.403 39.000 0.103 0.000 1.167 117 F HN 0.429 nan 8.300 nan 0.000 0.529 118 T N 3.525 117.710 114.554 -0.614 0.000 2.864 118 T HA 0.286 4.652 4.350 0.026 0.000 0.299 118 T C -1.164 173.305 174.700 -0.384 0.000 1.166 118 T CA -0.735 61.222 62.100 -0.238 0.000 1.007 118 T CB 1.227 70.088 68.868 -0.011 0.000 1.219 118 T HN 0.689 nan 8.240 nan 0.000 0.506 119 E N 1.254 121.391 120.200 -0.105 0.000 2.481 119 E HA 0.381 4.747 4.350 0.026 0.000 0.263 119 E C 0.768 177.323 176.600 -0.075 0.000 0.992 119 E CA 0.659 57.025 56.400 -0.058 0.000 0.938 119 E CB 0.107 29.854 29.700 0.078 0.000 0.933 119 E HN 0.844 nan 8.360 nan 0.000 0.453 120 G N 3.180 111.903 108.800 -0.127 0.000 2.484 120 G HA2 0.347 4.322 3.960 0.026 0.000 0.235 120 G HA3 0.347 4.322 3.960 0.026 0.000 0.235 120 G C -0.673 174.193 174.900 -0.057 0.000 1.282 120 G CA 0.234 45.209 45.100 -0.207 0.000 0.857 120 G HN 0.504 nan 8.290 nan 0.000 0.571 121 F N -0.704 119.171 119.950 -0.125 0.000 2.643 121 F HA 0.672 5.213 4.527 0.024 0.000 0.314 121 F C -0.779 174.958 175.800 -0.104 0.000 1.096 121 F CA -1.809 56.128 58.000 -0.105 0.000 0.953 121 F CB 1.444 40.383 39.000 -0.101 0.000 1.345 121 F HN 0.317 nan 8.300 nan 0.000 0.468 122 D N 1.511 122.034 120.400 0.206 0.000 2.340 122 D HA 0.447 5.102 4.640 0.026 0.000 0.243 122 D C -0.635 175.765 176.300 0.168 0.000 0.988 122 D CA -0.159 53.900 54.000 0.099 0.000 0.959 122 D CB 2.672 43.468 40.800 -0.006 0.000 1.226 122 D HN 0.327 nan 8.370 nan 0.000 0.509 123 I N 1.168 121.790 120.570 0.088 0.000 2.307 123 I HA 0.195 4.380 4.170 0.026 0.000 0.289 123 I C 0.273 176.392 176.117 0.004 0.000 1.021 123 I CA -0.211 61.120 61.300 0.051 0.000 1.224 123 I CB 0.590 38.615 38.000 0.043 0.000 1.376 123 I HN 0.286 nan 8.210 nan 0.000 0.470 124 E N 6.949 127.143 120.200 -0.011 0.000 2.141 124 E HA 0.269 4.634 4.350 0.026 0.000 0.259 124 E C -0.522 176.063 176.600 -0.025 0.000 0.883 124 E CA -0.371 56.016 56.400 -0.022 0.000 0.744 124 E CB 0.464 30.148 29.700 -0.027 0.000 1.150 124 E HN 0.449 nan 8.360 nan 0.000 0.420 125 N N 3.428 122.114 118.700 -0.023 0.000 2.738 125 N HA -0.211 4.544 4.740 0.026 0.000 0.249 125 N C 0.536 176.033 175.510 -0.023 0.000 1.047 125 N CA 1.265 54.302 53.050 -0.022 0.000 0.707 125 N CB -1.385 37.088 38.487 -0.023 0.000 0.937 125 N HN 0.966 nan 8.380 nan 0.000 0.545 126 G N -0.826 107.962 108.800 -0.020 0.000 2.175 126 G HA2 -0.374 3.602 3.960 0.026 0.000 0.265 126 G HA3 -0.374 3.602 3.960 0.026 0.000 0.265 126 G C 0.014 174.892 174.900 -0.037 0.000 0.979 126 G CA 1.114 46.202 45.100 -0.021 0.000 0.663 126 G HN 0.736 nan 8.290 nan 0.000 0.533 127 K N 0.588 120.961 120.400 -0.044 0.000 2.413 127 K HA 0.494 4.829 4.320 0.026 0.000 0.257 127 K C 0.367 176.915 176.600 -0.087 0.000 0.946 127 K CA -0.951 55.294 56.287 -0.070 0.000 0.823 127 K CB 0.791 33.255 32.500 -0.060 0.000 1.109 127 K HN 0.127 nan 8.250 nan 0.000 0.427 128 K N 2.198 122.500 120.400 -0.163 0.000 2.451 128 K HA 0.121 4.456 4.320 0.026 0.000 0.280 128 K C -0.703 175.810 176.600 -0.145 0.000 1.020 128 K CA -0.145 55.997 56.287 -0.241 0.000 1.008 128 K CB 0.937 33.050 32.500 -0.645 0.000 0.917 128 K HN 0.223 nan 8.250 nan 0.000 0.478 129 V N 3.506 123.398 119.914 -0.037 0.000 2.569 129 V HA 0.076 4.212 4.120 0.026 0.000 0.301 129 V C -0.236 175.887 176.094 0.049 0.000 1.044 129 V CA -0.897 61.395 62.300 -0.014 0.000 0.874 129 V CB 1.577 33.388 31.823 -0.020 0.000 1.002 129 V HN 0.744 nan 8.190 nan 0.000 0.424 130 Q N 2.154 121.976 119.800 0.036 0.000 2.247 130 Q HA 0.022 4.378 4.340 0.026 0.000 0.288 130 Q C 1.137 177.144 176.000 0.012 0.000 1.079 130 Q CA 0.564 56.405 55.803 0.063 0.000 0.932 130 Q CB 0.942 29.708 28.738 0.046 0.000 1.133 130 Q HN 0.905 nan 8.270 nan 0.000 0.377 131 T N 3.932 118.481 114.554 -0.008 0.000 2.652 131 T HA -0.173 4.193 4.350 0.026 0.000 0.267 131 T C -0.262 174.271 174.700 -0.278 0.000 1.039 131 T CA 1.455 63.454 62.100 -0.167 0.000 1.153 131 T CB -0.088 68.655 68.868 -0.209 0.000 0.863 131 T HN 0.518 nan 8.240 nan 0.000 0.428 132 Y N 1.781 122.080 120.300 -0.003 0.000 2.721 132 Y HA 0.281 4.847 4.550 0.026 0.000 0.328 132 Y C -1.549 174.362 175.900 0.019 0.000 1.003 132 Y CA -2.845 55.262 58.100 0.012 0.000 1.275 132 Y CB 1.274 39.743 38.460 0.015 0.000 1.097 132 Y HN 0.082 nan 8.280 nan 0.000 0.514 133 P HA -0.186 nan 4.420 nan 0.000 0.216 133 P C 1.445 178.798 177.300 0.089 0.000 1.150 133 P CA 1.779 64.923 63.100 0.073 0.000 0.843 133 P CB 0.340 32.063 31.700 0.038 0.000 0.787 134 G N -0.611 108.267 108.800 0.130 0.000 2.679 134 G HA2 -0.076 3.899 3.960 0.026 0.000 0.212 134 G HA3 -0.076 3.899 3.960 0.026 0.000 0.212 134 G C 1.062 176.049 174.900 0.145 0.000 1.137 134 G CA -0.096 45.082 45.100 0.131 0.000 0.787 134 G HN 0.290 nan 8.290 nan 0.000 0.534 135 R N -1.312 119.274 120.500 0.143 0.000 2.527 135 R HA 0.385 4.740 4.340 0.026 0.000 0.243 135 R C -0.366 176.011 176.300 0.128 0.000 1.206 135 R CA -1.076 55.101 56.100 0.127 0.000 1.134 135 R CB 0.426 30.766 30.300 0.066 0.000 1.347 135 R HN 0.105 nan 8.270 nan 0.000 0.580 136 F N 3.576 123.547 119.950 0.035 0.000 2.623 136 F HA -0.053 4.480 4.527 0.009 0.000 0.381 136 F C -1.510 174.314 175.800 0.041 0.000 1.081 136 F CA -0.625 57.401 58.000 0.043 0.000 1.293 136 F CB 0.293 39.290 39.000 -0.005 0.000 1.006 136 F HN 0.322 nan 8.300 nan 0.000 0.578 140 K N 1.245 121.805 120.400 0.266 0.000 2.126 140 K HA 0.704 5.039 4.320 0.026 0.000 0.257 140 K C 0.947 177.821 176.600 0.457 0.000 1.007 140 K CA 0.392 56.853 56.287 0.289 0.000 0.928 140 K CB 1.378 33.983 32.500 0.175 0.000 1.013 140 K HN 0.257 nan 8.250 nan 0.000 0.473 141 S N 0.221 116.079 115.700 0.263 0.000 3.426 141 S HA -0.244 4.242 4.470 0.026 0.000 0.630 141 S C -0.772 173.797 174.600 -0.051 0.000 2.670 141 S CA 1.175 59.429 58.200 0.090 0.000 3.374 141 S CB -0.649 62.594 63.200 0.072 0.000 0.296 141 S HN 0.881 nan 8.310 nan 0.000 1.445 142 D N 0.634 120.794 120.400 -0.400 0.000 2.890 142 D HA 0.568 5.223 4.640 0.026 0.000 0.233 142 D C -1.668 174.283 176.300 -0.581 0.000 1.306 142 D CA -0.200 53.627 54.000 -0.288 0.000 0.929 142 D CB 0.692 41.392 40.800 -0.167 0.000 1.512 142 D HN 0.253 nan 8.370 nan 0.000 0.568 143 F N 2.252 122.256 119.950 0.089 0.000 2.588 143 F HA 0.586 5.124 4.527 0.018 0.000 0.314 143 F C 0.644 176.536 175.800 0.153 0.000 1.069 143 F CA -0.828 57.234 58.000 0.104 0.000 0.931 143 F CB 1.749 40.854 39.000 0.175 0.000 1.260 143 F HN 0.064 nan 8.300 nan 0.000 0.465 144 R N 0.465 121.126 120.500 0.270 0.000 2.922 144 R HA 0.807 5.162 4.340 0.026 0.000 0.256 144 R C -1.592 174.706 176.300 -0.002 0.000 1.138 144 R CA -1.099 55.104 56.100 0.171 0.000 0.995 144 R CB 1.327 31.690 30.300 0.105 0.000 1.226 144 R HN 0.391 nan 8.270 nan 0.000 0.481 145 V N 1.416 121.318 119.914 -0.020 0.000 2.547 145 V HA 0.390 4.525 4.120 0.026 0.000 0.299 145 V C -0.476 175.560 176.094 -0.097 0.000 1.040 145 V CA -0.662 61.520 62.300 -0.197 0.000 0.913 145 V CB 1.400 33.165 31.823 -0.097 0.000 0.992 145 V HN 0.910 nan 8.190 nan 0.000 0.449 146 H N -0.145 118.858 119.070 -0.112 0.000 2.855 146 H HA 0.785 5.356 4.556 0.025 0.000 0.363 146 H C 0.050 175.354 175.328 -0.040 0.000 1.185 146 H CA -0.544 55.464 56.048 -0.066 0.000 1.174 146 H CB 1.048 30.757 29.762 -0.088 0.000 1.857 146 H HN 0.639 nan 8.280 nan 0.000 0.565 147 T N -1.652 112.992 114.554 0.151 0.000 2.788 147 T HA 0.035 4.401 4.350 0.026 0.000 0.287 147 T C 0.747 175.579 174.700 0.221 0.000 1.007 147 T CA -0.530 61.645 62.100 0.126 0.000 1.005 147 T CB 0.458 69.393 68.868 0.113 0.000 1.012 147 T HN 0.509 nan 8.240 nan 0.000 0.530 148 F N 1.564 121.510 119.950 -0.006 0.000 2.084 148 F HA 0.061 4.603 4.527 0.025 0.000 0.296 148 F C 2.202 177.963 175.800 -0.065 0.000 1.111 148 F CA 1.499 59.481 58.000 -0.030 0.000 1.224 148 F CB -1.081 37.891 39.000 -0.047 0.000 0.991 148 F HN 0.731 nan 8.300 nan 0.000 0.471 149 E N 0.488 120.640 120.200 -0.079 0.000 2.070 149 E HA -0.238 4.128 4.350 0.026 0.000 0.197 149 E C 2.085 178.534 176.600 -0.253 0.000 1.004 149 E CA 1.950 58.163 56.400 -0.312 0.000 0.805 149 E CB -0.454 29.244 29.700 -0.003 0.000 0.744 149 E HN 0.531 nan 8.360 nan 0.000 0.451 150 E N 0.271 120.438 120.200 -0.055 0.000 2.085 150 E HA -0.255 4.110 4.350 0.026 0.000 0.194 150 E C 2.123 178.676 176.600 -0.079 0.000 0.994 150 E CA 1.296 57.676 56.400 -0.034 0.000 0.801 150 E CB -0.064 29.647 29.700 0.019 0.000 0.743 150 E HN 0.332 nan 8.360 nan 0.000 0.453 151 E N 0.730 120.891 120.200 -0.064 0.000 2.072 151 E HA -0.158 4.207 4.350 0.026 0.000 0.191 151 E C 2.035 178.615 176.600 -0.033 0.000 0.985 151 E CA 0.731 57.093 56.400 -0.063 0.000 0.801 151 E CB 0.017 29.780 29.700 0.105 0.000 0.750 151 E HN 0.210 nan 8.360 nan 0.000 0.452 152 I N 1.189 121.600 120.570 -0.264 0.000 2.226 152 I HA -0.247 3.938 4.170 0.026 0.000 0.245 152 I C 2.150 178.159 176.117 -0.180 0.000 1.100 152 I CA 1.282 62.386 61.300 -0.327 0.000 1.374 152 I CB -0.288 37.262 38.000 -0.751 0.000 1.057 152 I HN 0.185 nan 8.210 nan 0.000 0.413 153 E N 0.363 120.440 120.200 -0.204 0.000 2.153 153 E HA -0.244 4.122 4.350 0.026 0.000 0.194 153 E C 2.030 178.643 176.600 0.022 0.000 0.988 153 E CA 1.217 57.590 56.400 -0.045 0.000 0.811 153 E CB -0.189 29.509 29.700 -0.002 0.000 0.746 153 E HN 0.458 nan 8.360 nan 0.000 0.466 154 F N 1.417 121.304 119.950 -0.106 0.000 2.084 154 F HA -0.214 4.326 4.527 0.021 0.000 0.296 154 F C 2.168 177.941 175.800 -0.044 0.000 1.111 154 F CA 1.174 59.119 58.000 -0.091 0.000 1.224 154 F CB -0.282 38.639 39.000 -0.132 0.000 0.991 154 F HN -0.233 nan 8.300 nan 0.000 0.471 155 V N 0.790 120.790 119.914 0.143 0.000 2.295 155 V HA -0.323 3.812 4.120 0.026 0.000 0.246 155 V C 2.313 178.446 176.094 0.065 0.000 1.049 155 V CA 2.334 64.715 62.300 0.135 0.000 1.024 155 V CB -0.894 31.067 31.823 0.231 0.000 0.648 155 V HN 0.436 nan 8.190 nan 0.000 0.447 156 Q N -0.023 119.811 119.800 0.057 0.000 2.119 156 Q HA -0.102 4.254 4.340 0.026 0.000 0.201 156 Q C 2.403 178.412 176.000 0.014 0.000 0.972 156 Q CA 1.505 57.345 55.803 0.061 0.000 0.847 156 Q CB -0.502 28.284 28.738 0.080 0.000 0.903 156 Q HN 0.721 nan 8.270 nan 0.000 0.433 157 G N 1.227 109.992 108.800 -0.059 0.000 2.418 157 G HA2 -0.223 3.753 3.960 0.026 0.000 0.217 157 G HA3 -0.223 3.753 3.960 0.026 0.000 0.217 157 G C 1.415 176.236 174.900 -0.132 0.000 1.158 157 G CA 0.440 45.485 45.100 -0.092 0.000 0.771 157 G HN 0.174 nan 8.290 nan 0.000 0.545 158 L N 0.259 121.299 121.223 -0.306 0.000 2.156 158 L HA -0.015 4.341 4.340 0.026 0.000 0.208 158 L C 2.647 179.436 176.870 -0.136 0.000 1.095 158 L CA 0.453 55.033 54.840 -0.434 0.000 0.770 158 L CB -0.270 41.168 42.059 -1.035 0.000 0.914 158 L HN 0.113 nan 8.230 nan 0.000 0.439 159 N N -0.686 118.038 118.700 0.040 0.000 2.166 159 N HA -0.235 4.520 4.740 0.026 0.000 0.186 159 N C 1.762 177.306 175.510 0.056 0.000 1.019 159 N CA 1.309 54.429 53.050 0.116 0.000 0.856 159 N CB -0.300 38.251 38.487 0.107 0.000 0.993 159 N HN 0.425 nan 8.380 nan 0.000 0.426 160 H N 0.365 119.413 119.070 -0.036 0.000 2.299 160 H HA -0.005 4.567 4.556 0.025 0.000 0.302 160 H C 2.100 177.396 175.328 -0.053 0.000 1.078 160 H CA 2.364 58.388 56.048 -0.041 0.000 1.323 160 H CB -0.259 29.474 29.762 -0.048 0.000 1.381 160 H HN 0.216 nan 8.280 nan 0.000 0.498 161 S N -1.060 114.566 115.700 -0.122 0.000 2.402 161 S HA -0.153 4.333 4.470 0.026 0.000 0.229 161 S C 2.159 176.659 174.600 -0.168 0.000 1.021 161 S CA 1.390 59.482 58.200 -0.180 0.000 0.974 161 S CB -0.794 62.344 63.200 -0.102 0.000 0.800 161 S HN 0.695 nan 8.310 nan 0.000 0.484 162 T N -3.327 111.155 114.554 -0.119 0.000 3.037 162 T HA 0.494 4.860 4.350 0.026 0.000 0.251 162 T C 1.734 176.413 174.700 -0.034 0.000 1.079 162 T CA 0.849 62.917 62.100 -0.055 0.000 1.067 162 T CB -0.231 68.654 68.868 0.029 0.000 0.948 162 T HN 1.198 nan 8.240 nan 0.000 0.496 163 G N 1.479 110.246 108.800 -0.054 0.000 2.205 163 G HA2 -0.252 3.723 3.960 0.026 0.000 0.261 163 G HA3 -0.252 3.723 3.960 0.026 0.000 0.261 163 G C 0.126 175.023 174.900 -0.005 0.000 0.980 163 G CA 0.353 45.426 45.100 -0.045 0.000 0.632 163 G HN 0.675 nan 8.290 nan 0.000 0.533 164 K N -0.172 120.253 120.400 0.041 0.000 2.102 164 K HA 0.458 4.793 4.320 0.026 0.000 0.244 164 K C -0.041 176.570 176.600 0.019 0.000 1.021 164 K CA -0.329 55.977 56.287 0.031 0.000 0.913 164 K CB 0.435 32.968 32.500 0.055 0.000 1.062 164 K HN 0.098 nan 8.250 nan 0.000 0.485 165 N N 1.777 120.450 118.700 -0.044 0.000 2.791 165 N HA 0.155 4.910 4.740 0.026 0.000 0.265 165 N C -1.299 174.128 175.510 -0.138 0.000 1.580 165 N CA -0.282 52.735 53.050 -0.055 0.000 0.809 165 N CB 0.171 38.630 38.487 -0.047 0.000 1.178 165 N HN 0.362 nan 8.380 nan 0.000 0.499 166 I N 0.844 121.308 120.570 -0.176 0.000 2.474 166 I HA 0.385 4.571 4.170 0.026 0.000 0.287 166 I C 1.502 177.490 176.117 -0.215 0.000 1.048 166 I CA -0.468 60.650 61.300 -0.304 0.000 1.383 166 I CB 0.520 38.217 38.000 -0.505 0.000 1.412 166 I HN 0.282 nan 8.210 nan 0.000 0.531 167 G N 6.021 114.549 108.800 -0.453 0.000 2.511 167 G HA2 0.730 4.706 3.960 0.026 0.000 0.316 167 G HA3 0.730 4.706 3.960 0.026 0.000 0.316 167 G C -0.377 174.559 174.900 0.059 0.000 1.210 167 G CA -0.656 44.267 45.100 -0.295 0.000 0.969 167 G HN 0.669 nan 8.290 nan 0.000 0.492 168 I N -3.134 117.582 120.570 0.243 0.000 2.693 168 I HA 0.653 4.838 4.170 0.026 0.000 0.303 168 I C -1.436 174.949 176.117 0.446 0.000 1.025 168 I CA -1.282 60.184 61.300 0.277 0.000 1.086 168 I CB 2.630 40.651 38.000 0.035 0.000 1.268 168 I HN 0.500 nan 8.210 nan 0.000 0.440 169 Y N 4.854 125.332 120.300 0.296 0.000 2.544 169 Y HA 0.418 4.983 4.550 0.026 0.000 0.347 169 Y C -2.627 173.410 175.900 0.229 0.000 1.089 169 Y CA -2.265 55.998 58.100 0.271 0.000 1.230 169 Y CB 1.471 40.063 38.460 0.221 0.000 1.101 169 Y HN 0.452 nan 8.280 nan 0.000 0.641 170 P HA 0.055 nan 4.420 nan 0.000 0.275 170 P C -0.907 176.478 177.300 0.142 0.000 1.228 170 P CA 0.084 63.286 63.100 0.171 0.000 0.786 170 P CB 1.833 33.560 31.700 0.046 0.000 0.927 171 E N 2.464 122.677 120.200 0.021 0.000 2.199 171 E HA 0.383 4.749 4.350 0.026 0.000 0.265 171 E C -0.785 175.771 176.600 -0.074 0.000 0.882 171 E CA -0.868 55.535 56.400 0.005 0.000 0.759 171 E CB 1.106 30.805 29.700 -0.000 0.000 1.148 171 E HN 0.368 nan 8.360 nan 0.000 0.412 172 I N 5.205 125.743 120.570 -0.052 0.000 2.322 172 I HA 0.145 4.331 4.170 0.026 0.000 0.292 172 I C 0.052 176.156 176.117 -0.021 0.000 1.060 172 I CA -0.493 60.752 61.300 -0.091 0.000 1.309 172 I CB 0.450 38.406 38.000 -0.074 0.000 1.415 172 I HN 0.188 nan 8.210 nan 0.000 0.492 173 K N 5.670 126.044 120.400 -0.043 0.000 2.205 173 K HA 0.403 4.738 4.320 0.026 0.000 0.279 173 K C 0.460 177.044 176.600 -0.026 0.000 1.027 173 K CA -0.351 55.951 56.287 0.025 0.000 0.932 173 K CB 1.357 33.872 32.500 0.025 0.000 1.032 173 K HN 0.753 nan 8.250 nan 0.000 0.466 174 A N 4.409 127.179 122.820 -0.083 0.000 2.261 174 A HA -0.128 4.208 4.320 0.026 0.000 0.282 174 A C -1.088 176.251 177.584 -0.407 0.000 1.403 174 A CA 0.228 51.929 52.037 -0.561 0.000 0.753 174 A CB -1.264 17.010 19.000 -1.210 0.000 1.125 174 A HN 0.573 nan 8.150 nan 0.000 0.358 175 P HA -0.183 nan 4.420 nan 0.000 0.220 175 P C 1.822 179.136 177.300 0.023 0.000 1.148 175 P CA 1.647 64.730 63.100 -0.028 0.000 0.803 175 P CB -0.413 31.323 31.700 0.059 0.000 0.782 176 W N -0.324 121.081 121.300 0.176 0.000 2.358 176 W HA -0.173 4.502 4.660 0.026 0.000 0.303 176 W C 1.897 178.323 176.519 -0.154 0.000 1.208 176 W CA 0.232 57.653 57.345 0.128 0.000 1.274 176 W CB -2.133 27.405 29.460 0.131 0.000 1.138 176 W HN -0.146 nan 8.180 nan 0.000 0.515 177 F N 2.597 121.938 119.950 -1.015 0.000 2.134 177 F HA -0.146 4.396 4.527 0.026 0.000 0.299 177 F C 2.495 177.919 175.800 -0.627 0.000 1.097 177 F CA 2.214 59.614 58.000 -0.999 0.000 1.264 177 F CB -1.016 37.001 39.000 -1.639 0.000 1.001 177 F HN -0.197 nan 8.300 nan 0.000 0.479 178 H N -1.490 117.203 119.070 -0.627 0.000 2.421 178 H HA -0.135 4.436 4.556 0.026 0.000 0.298 178 H C 2.214 177.287 175.328 -0.426 0.000 1.087 178 H CA 1.958 57.666 56.048 -0.566 0.000 1.330 178 H CB -0.386 29.123 29.762 -0.422 0.000 1.388 178 H HN 0.312 nan 8.280 nan 0.000 0.526 179 H N 0.732 119.737 119.070 -0.108 0.000 2.326 179 H HA -0.072 4.500 4.556 0.026 0.000 0.301 179 H C 1.944 177.224 175.328 -0.082 0.000 1.081 179 H CA 1.373 57.415 56.048 -0.010 0.000 1.334 179 H CB -0.134 29.735 29.762 0.178 0.000 1.385 179 H HN 0.525 nan 8.280 nan 0.000 0.504 180 Q N 0.362 120.115 119.800 -0.077 0.000 2.297 180 Q HA -0.118 4.238 4.340 0.026 0.000 0.208 180 Q C 1.142 176.988 176.000 -0.255 0.000 0.981 180 Q CA 0.870 56.571 55.803 -0.171 0.000 0.876 180 Q CB 0.189 28.707 28.738 -0.366 0.000 0.921 180 Q HN 0.406 nan 8.270 nan 0.000 0.446 181 E N -0.743 119.211 120.200 -0.410 0.000 2.463 181 E HA 0.091 4.457 4.350 0.026 0.000 0.193 181 E C 0.750 177.217 176.600 -0.220 0.000 1.041 181 E CA 0.438 56.585 56.400 -0.422 0.000 0.879 181 E CB 0.834 30.094 29.700 -0.732 0.000 0.997 181 E HN 0.450 nan 8.360 nan 0.000 0.478 182 G N 1.968 110.701 108.800 -0.112 0.000 2.147 182 G HA2 -0.306 3.670 3.960 0.026 0.000 0.244 182 G HA3 -0.306 3.670 3.960 0.026 0.000 0.244 182 G C 0.126 175.009 174.900 -0.028 0.000 1.005 182 G CA 0.483 45.563 45.100 -0.034 0.000 0.713 182 G HN 0.193 nan 8.290 nan 0.000 0.515 183 K N -0.104 120.260 120.400 -0.060 0.000 2.316 183 K HA 0.438 4.773 4.320 0.026 0.000 0.251 183 K C -1.397 175.123 176.600 -0.132 0.000 0.934 183 K CA -0.951 55.295 56.287 -0.068 0.000 0.802 183 K CB 1.617 34.077 32.500 -0.066 0.000 1.171 183 K HN 0.020 nan 8.250 nan 0.000 0.426 184 D N 3.626 123.963 120.400 -0.105 0.000 2.485 184 D HA 0.130 4.785 4.640 0.026 0.000 0.221 184 D C 0.442 176.631 176.300 -0.185 0.000 1.112 184 D CA -0.146 53.768 54.000 -0.143 0.000 0.911 184 D CB 0.612 41.414 40.800 0.004 0.000 1.019 184 D HN 0.543 nan 8.370 nan 0.000 0.516 185 I N 2.504 122.883 120.570 -0.319 0.000 2.500 185 I HA -0.134 4.051 4.170 0.026 0.000 0.252 185 I C 1.883 177.872 176.117 -0.213 0.000 1.142 185 I CA 0.747 61.836 61.300 -0.352 0.000 1.451 185 I CB 0.379 37.958 38.000 -0.702 0.000 1.093 185 I HN 0.358 nan 8.210 nan 0.000 0.430 186 A N 0.661 123.394 122.820 -0.145 0.000 1.930 186 A HA -0.087 4.249 4.320 0.026 0.000 0.217 186 A C 2.449 180.024 177.584 -0.015 0.000 1.175 186 A CA 1.487 53.492 52.037 -0.055 0.000 0.627 186 A CB -0.845 18.158 19.000 0.006 0.000 0.815 186 A HN 0.522 nan 8.150 nan 0.000 0.443 187 A N 0.051 122.865 122.820 -0.009 0.000 1.877 187 A HA -0.143 4.193 4.320 0.026 0.000 0.216 187 A C 2.075 179.670 177.584 0.018 0.000 1.186 187 A CA 2.312 54.360 52.037 0.018 0.000 0.620 187 A CB -0.411 18.603 19.000 0.023 0.000 0.822 187 A HN 0.427 nan 8.150 nan 0.000 0.443 188 K N -0.228 120.166 120.400 -0.010 0.000 2.057 188 K HA -0.086 4.250 4.320 0.026 0.000 0.207 188 K C 1.946 178.574 176.600 0.047 0.000 1.049 188 K CA 2.315 58.607 56.287 0.008 0.000 0.931 188 K CB -0.971 31.509 32.500 -0.032 0.000 0.714 188 K HN 0.414 nan 8.250 nan 0.000 0.440 189 T N 1.469 116.029 114.554 0.010 0.000 2.643 189 T HA -0.099 4.267 4.350 0.026 0.000 0.264 189 T C 1.758 176.546 174.700 0.146 0.000 1.045 189 T CA 1.697 63.829 62.100 0.055 0.000 1.155 189 T CB -0.323 68.516 68.868 -0.048 0.000 0.863 189 T HN 0.131 nan 8.240 nan 0.000 0.420 190 L N 1.279 122.560 121.223 0.098 0.000 2.043 190 L HA -0.192 4.163 4.340 0.026 0.000 0.212 190 L C 2.842 179.788 176.870 0.127 0.000 1.075 190 L CA 1.797 56.705 54.840 0.113 0.000 0.752 190 L CB -0.828 41.279 42.059 0.080 0.000 0.891 190 L HN 0.534 nan 8.230 nan 0.000 0.432 191 E N -0.590 119.674 120.200 0.106 0.000 2.268 191 E HA -0.139 4.227 4.350 0.026 0.000 0.195 191 E C 2.076 178.759 176.600 0.139 0.000 0.995 191 E CA 1.052 57.512 56.400 0.100 0.000 0.836 191 E CB -0.226 29.517 29.700 0.072 0.000 0.763 191 E HN 0.335 nan 8.360 nan 0.000 0.491 192 V N 1.402 121.435 119.914 0.200 0.000 2.446 192 V HA -0.140 3.996 4.120 0.026 0.000 0.244 192 V C 2.304 178.592 176.094 0.324 0.000 1.039 192 V CA 0.950 63.416 62.300 0.277 0.000 1.045 192 V CB -0.281 31.749 31.823 0.345 0.000 0.681 192 V HN 0.241 nan 8.190 nan 0.000 0.459 193 L N 0.115 121.517 121.223 0.299 0.000 2.042 193 L HA -0.238 4.117 4.340 0.026 0.000 0.210 193 L C 2.555 179.629 176.870 0.339 0.000 1.076 193 L CA 2.071 57.103 54.840 0.320 0.000 0.749 193 L CB -0.556 41.662 42.059 0.264 0.000 0.893 193 L HN 0.326 nan 8.230 nan 0.000 0.432 194 K N 0.808 121.337 120.400 0.215 0.000 2.002 194 K HA -0.259 4.077 4.320 0.026 0.000 0.209 194 K C 2.245 178.895 176.600 0.084 0.000 1.048 194 K CA 1.642 58.010 56.287 0.135 0.000 0.930 194 K CB -0.090 32.462 32.500 0.088 0.000 0.714 194 K HN 0.053 nan 8.250 nan 0.000 0.438 195 K N -0.394 120.044 120.400 0.063 0.000 2.127 195 K HA -0.206 4.129 4.320 0.026 0.000 0.208 195 K C 0.963 177.423 176.600 -0.233 0.000 1.047 195 K CA 1.698 57.930 56.287 -0.092 0.000 0.927 195 K CB -0.118 32.309 32.500 -0.122 0.000 0.716 195 K HN 0.282 nan 8.250 nan 0.000 0.450 196 Y N -0.595 119.739 120.300 0.057 0.000 2.493 196 Y HA 0.209 4.775 4.550 0.027 0.000 0.275 196 Y C 1.203 177.042 175.900 -0.102 0.000 1.183 196 Y CA 0.406 58.529 58.100 0.039 0.000 1.258 196 Y CB 1.062 39.603 38.460 0.135 0.000 1.108 196 Y HN 0.359 nan 8.280 nan 0.000 0.521 197 G N -0.987 107.790 108.800 -0.039 0.000 2.175 197 G HA2 -0.300 3.676 3.960 0.026 0.000 0.244 197 G HA3 -0.300 3.676 3.960 0.026 0.000 0.244 197 G C -0.413 174.303 174.900 -0.308 0.000 0.982 197 G CA -0.511 44.462 45.100 -0.212 0.000 0.641 197 G HN 0.313 nan 8.290 nan 0.000 0.527 198 Y N 1.426 121.762 120.300 0.060 0.000 2.434 198 Y HA 0.513 5.078 4.550 0.025 0.000 0.341 198 Y C 1.465 177.390 175.900 0.042 0.000 0.965 198 Y CA 0.301 58.431 58.100 0.050 0.000 1.205 198 Y CB 1.633 40.136 38.460 0.071 0.000 1.121 198 Y HN 0.280 nan 8.280 nan 0.000 0.507 199 T N -1.722 112.902 114.554 0.116 0.000 3.092 199 T HA 0.405 4.771 4.350 0.026 0.000 0.273 199 T C 0.553 175.285 174.700 0.053 0.000 0.898 199 T CA 0.203 62.351 62.100 0.080 0.000 0.868 199 T CB 0.097 68.992 68.868 0.045 0.000 1.228 199 T HN 0.661 nan 8.240 nan 0.000 0.555 200 G N 0.452 109.277 108.800 0.042 0.000 2.730 200 G HA2 0.538 4.514 3.960 0.026 0.000 0.289 200 G HA3 0.538 4.514 3.960 0.026 0.000 0.289 200 G C -0.136 174.764 174.900 0.001 0.000 1.341 200 G CA -0.916 44.196 45.100 0.019 0.000 0.932 200 G HN 0.076 nan 8.290 nan 0.000 0.481 201 K N -0.191 120.200 120.400 -0.015 0.000 2.574 201 K HA -0.023 4.313 4.320 0.026 0.000 0.193 201 K C 1.202 177.773 176.600 -0.048 0.000 1.035 201 K CA 1.139 57.397 56.287 -0.048 0.000 0.982 201 K CB 0.275 32.756 32.500 -0.031 0.000 0.795 201 K HN 0.614 nan 8.250 nan 0.000 0.491 202 D N -0.102 120.286 120.400 -0.021 0.000 2.338 202 D HA -0.055 4.601 4.640 0.026 0.000 0.208 202 D C 0.088 176.387 176.300 -0.002 0.000 0.997 202 D CA 0.149 54.143 54.000 -0.011 0.000 0.880 202 D CB -0.069 40.727 40.800 -0.007 0.000 0.980 202 D HN -0.071 nan 8.370 nan 0.000 0.509 203 D N 1.756 122.162 120.400 0.011 0.000 2.414 203 D HA 0.029 4.684 4.640 0.026 0.000 0.242 203 D C 0.591 176.957 176.300 0.111 0.000 1.129 203 D CA -0.002 54.027 54.000 0.049 0.000 0.885 203 D CB 1.049 41.892 40.800 0.072 0.000 1.198 203 D HN -0.109 nan 8.370 nan 0.000 0.437 204 K N 1.450 121.946 120.400 0.160 0.000 2.146 204 K HA 0.150 4.486 4.320 0.026 0.000 0.220 204 K C -0.395 176.414 176.600 0.349 0.000 1.227 204 K CA 0.068 56.475 56.287 0.199 0.000 1.185 204 K CB -0.373 32.150 32.500 0.037 0.000 1.333 204 K HN 0.202 nan 8.250 nan 0.000 0.242 205 V N 2.090 122.125 119.914 0.201 0.000 3.147 205 V HA 0.479 4.615 4.120 0.026 0.000 0.299 205 V C -2.169 173.727 176.094 -0.330 0.000 1.302 205 V CA -0.918 61.416 62.300 0.057 0.000 1.015 205 V CB 2.034 33.875 31.823 0.029 0.000 1.086 205 V HN 0.466 nan 8.190 nan 0.000 0.437 206 Y N 4.810 124.919 120.300 -0.319 0.000 2.396 206 Y HA 0.680 5.245 4.550 0.025 0.000 0.332 206 Y C -0.605 175.118 175.900 -0.296 0.000 1.034 206 Y CA -0.604 57.178 58.100 -0.529 0.000 1.057 206 Y CB 2.154 39.748 38.460 -1.443 0.000 1.220 206 Y HN 0.635 nan 8.280 nan 0.000 0.440 207 L N 5.850 127.100 121.223 0.044 0.000 2.265 207 L HA 0.495 4.851 4.340 0.026 0.000 0.289 207 L C -0.540 176.413 176.870 0.138 0.000 1.033 207 L CA -0.407 54.490 54.840 0.095 0.000 0.814 207 L CB 0.812 42.916 42.059 0.075 0.000 1.203 207 L HN 0.714 nan 8.230 nan 0.000 0.423 208 Q N 4.573 124.483 119.800 0.182 0.000 2.309 208 Q HA 0.710 5.065 4.340 0.026 0.000 0.264 208 Q C -1.287 174.733 176.000 0.034 0.000 1.008 208 Q CA -0.795 55.095 55.803 0.145 0.000 0.853 208 Q CB 2.172 31.059 28.738 0.248 0.000 1.314 208 Q HN 0.658 nan 8.270 nan 0.000 0.448 209 C N 2.409 121.699 119.300 -0.015 0.000 3.171 209 C HA 0.457 4.933 4.460 0.026 0.000 0.336 209 C C -0.006 174.976 174.990 -0.013 0.000 1.198 209 C CA -0.540 58.482 59.018 0.007 0.000 1.319 209 C CB 0.894 28.688 27.740 0.090 0.000 1.682 209 C HN 1.048 nan 8.230 nan 0.000 0.497 210 F N 1.010 121.048 119.950 0.148 0.000 2.367 210 F HA 0.129 4.671 4.527 0.025 0.000 0.298 210 F C 1.555 177.486 175.800 0.219 0.000 1.094 210 F CA 1.013 59.138 58.000 0.209 0.000 1.409 210 F CB -0.008 39.129 39.000 0.228 0.000 1.064 210 F HN 0.582 nan 8.300 nan 0.000 0.528 211 D N 0.490 121.086 120.400 0.327 0.000 2.344 211 D HA 0.180 4.835 4.640 0.026 0.000 0.253 211 D C 1.165 177.498 176.300 0.054 0.000 1.255 211 D CA 0.291 54.389 54.000 0.163 0.000 0.894 211 D CB 1.399 42.356 40.800 0.261 0.000 1.067 211 D HN 0.193 nan 8.370 nan 0.000 0.492 212 A N 4.187 126.943 122.820 -0.106 0.000 1.933 212 A HA -0.192 4.144 4.320 0.026 0.000 0.218 212 A C 1.704 179.184 177.584 -0.173 0.000 1.175 212 A CA 1.376 53.373 52.037 -0.067 0.000 0.628 212 A CB -0.085 18.894 19.000 -0.035 0.000 0.814 212 A HN 0.538 nan 8.150 nan 0.000 0.444 213 D N -0.898 119.436 120.400 -0.110 0.000 2.144 213 D HA -0.083 4.573 4.640 0.026 0.000 0.200 213 D C 1.930 178.223 176.300 -0.012 0.000 0.978 213 D CA 1.402 55.358 54.000 -0.072 0.000 0.833 213 D CB -0.096 40.700 40.800 -0.007 0.000 0.961 213 D HN 0.486 nan 8.370 nan 0.000 0.470 214 E N 0.088 120.329 120.200 0.068 0.000 2.208 214 E HA -0.031 4.334 4.350 0.026 0.000 0.193 214 E C 1.838 178.485 176.600 0.077 0.000 0.988 214 E CA 0.478 56.946 56.400 0.113 0.000 0.828 214 E CB -0.097 29.705 29.700 0.169 0.000 0.763 214 E HN 0.270 nan 8.360 nan 0.000 0.478 215 L N 0.050 121.311 121.223 0.063 0.000 2.027 215 L HA -0.154 4.202 4.340 0.026 0.000 0.206 215 L C 2.314 179.222 176.870 0.064 0.000 1.074 215 L CA 1.333 56.242 54.840 0.115 0.000 0.745 215 L CB -0.310 41.903 42.059 0.255 0.000 0.898 215 L HN 0.085 nan 8.230 nan 0.000 0.433 216 K N -0.120 120.205 120.400 -0.125 0.000 2.009 216 K HA -0.244 4.091 4.320 0.026 0.000 0.210 216 K C 2.161 178.749 176.600 -0.021 0.000 1.049 216 K CA 1.576 57.777 56.287 -0.143 0.000 0.929 216 K CB -0.269 32.063 32.500 -0.280 0.000 0.714 216 K HN 0.131 nan 8.250 nan 0.000 0.440 217 R N 1.422 121.915 120.500 -0.011 0.000 2.112 217 R HA -0.188 4.168 4.340 0.026 0.000 0.242 217 R C 2.181 178.510 176.300 0.047 0.000 1.137 217 R CA 1.699 57.813 56.100 0.024 0.000 0.944 217 R CB -0.429 29.902 30.300 0.052 0.000 0.857 217 R HN 0.144 nan 8.270 nan 0.000 0.435 218 I N 0.776 121.384 120.570 0.063 0.000 2.069 218 I HA -0.335 3.851 4.170 0.026 0.000 0.237 218 I C 2.498 178.658 176.117 0.072 0.000 1.053 218 I CA 1.815 63.158 61.300 0.072 0.000 1.311 218 I CB -0.409 37.642 38.000 0.084 0.000 1.030 218 I HN 0.219 nan 8.210 nan 0.000 0.398 219 K N 1.399 121.853 120.400 0.090 0.000 2.160 219 K HA -0.209 4.127 4.320 0.026 0.000 0.206 219 K C 1.293 177.936 176.600 0.072 0.000 1.047 219 K CA 2.127 58.472 56.287 0.097 0.000 0.930 219 K CB -0.322 32.270 32.500 0.152 0.000 0.720 219 K HN 0.502 nan 8.250 nan 0.000 0.450 220 N N -1.502 117.231 118.700 0.055 0.000 2.332 220 N HA 0.075 4.831 4.740 0.026 0.000 0.190 220 N C 0.700 176.229 175.510 0.031 0.000 1.117 220 N CA 0.271 53.345 53.050 0.040 0.000 0.883 220 N CB 0.560 39.066 38.487 0.030 0.000 1.089 220 N HN 0.218 nan 8.380 nan 0.000 0.480 221 E N -0.043 120.176 120.200 0.033 0.000 2.421 221 E HA 0.199 4.565 4.350 0.026 0.000 0.209 221 E C 1.323 177.944 176.600 0.035 0.000 0.871 221 E CA 0.076 56.494 56.400 0.029 0.000 1.064 221 E CB 0.709 30.423 29.700 0.024 0.000 1.075 221 E HN 0.156 nan 8.360 nan 0.000 0.513 222 L N 0.770 122.019 121.223 0.043 0.000 2.262 222 L HA 0.079 4.434 4.340 0.026 0.000 0.197 222 L C 2.207 179.103 176.870 0.045 0.000 1.073 222 L CA 0.663 55.530 54.840 0.045 0.000 0.800 222 L CB -0.227 41.863 42.059 0.053 0.000 0.987 222 L HN 0.024 nan 8.230 nan 0.000 0.470 223 E N 0.676 120.905 120.200 0.049 0.000 2.033 223 E HA -0.225 4.141 4.350 0.026 0.000 0.199 223 E C -0.390 176.234 176.600 0.039 0.000 1.011 223 E CA 1.550 57.978 56.400 0.048 0.000 0.815 223 E CB -1.202 28.529 29.700 0.052 0.000 0.755 223 E HN 0.370 nan 8.360 nan 0.000 0.451 224 P HA -0.198 nan 4.420 nan 0.000 0.216 224 P C 0.161 177.476 177.300 0.026 0.000 1.167 224 P CA 1.421 64.538 63.100 0.029 0.000 0.914 224 P CB 0.021 31.738 31.700 0.027 0.000 0.793 230 L N 0.703 121.947 121.223 0.034 0.000 2.436 230 L HA 0.321 4.677 4.340 0.026 0.000 0.265 230 L C 0.505 177.374 176.870 -0.002 0.000 1.168 230 L CA -0.456 54.392 54.840 0.014 0.000 0.815 230 L CB 0.291 42.372 42.059 0.037 0.000 1.109 230 L HN 0.177 nan 8.230 nan 0.000 0.462 231 N N 2.112 120.774 118.700 -0.063 0.000 2.431 231 N HA 0.257 5.012 4.740 0.026 0.000 0.265 231 N C -0.905 174.641 175.510 0.061 0.000 1.184 231 N CA -0.005 53.027 53.050 -0.030 0.000 0.943 231 N CB 0.302 38.691 38.487 -0.164 0.000 1.080 231 N HN 0.326 nan 8.380 nan 0.000 0.477 232 L N 2.181 123.451 121.223 0.078 0.000 2.357 232 L HA 0.570 4.926 4.340 0.026 0.000 0.273 232 L C -0.320 176.608 176.870 0.096 0.000 1.080 232 L CA -0.971 53.929 54.840 0.099 0.000 0.803 232 L CB 1.097 43.221 42.059 0.107 0.000 1.174 232 L HN 0.179 nan 8.230 nan 0.000 0.443 233 V N 1.720 121.700 119.914 0.110 0.000 2.525 233 V HA 0.208 4.344 4.120 0.026 0.000 0.299 233 V C -0.353 175.772 176.094 0.052 0.000 1.034 233 V CA -0.692 61.655 62.300 0.079 0.000 0.863 233 V CB 1.744 33.665 31.823 0.162 0.000 0.999 233 V HN 0.711 nan 8.190 nan 0.000 0.423 234 Q N 4.388 124.190 119.800 0.005 0.000 2.307 234 Q HA 0.456 4.811 4.340 0.026 0.000 0.259 234 Q C -1.030 174.947 176.000 -0.038 0.000 0.998 234 Q CA 0.217 56.039 55.803 0.031 0.000 0.923 234 Q CB 0.930 29.690 28.738 0.037 0.000 1.196 234 Q HN 0.716 nan 8.270 nan 0.000 0.416 235 L N 5.769 126.907 121.223 -0.141 0.000 2.290 235 L HA 0.394 4.749 4.340 0.026 0.000 0.284 235 L C -0.202 176.642 176.870 -0.043 0.000 1.078 235 L CA -0.418 54.196 54.840 -0.377 0.000 0.815 235 L CB 0.676 41.924 42.059 -1.351 0.000 1.162 235 L HN 0.655 nan 8.230 nan 0.000 0.435 236 I N 3.534 124.143 120.570 0.066 0.000 2.330 236 I HA 0.477 4.662 4.170 0.026 0.000 0.289 236 I C 0.266 176.355 176.117 -0.046 0.000 1.001 236 I CA -0.142 61.169 61.300 0.020 0.000 1.193 236 I CB 1.547 39.425 38.000 -0.205 0.000 1.345 236 I HN 0.624 nan 8.210 nan 0.000 0.461 237 A N 5.840 128.322 122.820 -0.564 0.000 2.322 237 A HA 0.732 5.068 4.320 0.026 0.000 0.327 237 A C -1.232 175.738 177.584 -1.024 0.000 1.134 237 A CA -0.438 51.087 52.037 -0.852 0.000 0.831 237 A CB 0.718 19.190 19.000 -0.880 0.000 1.288 237 A HN 0.527 nan 8.150 nan 0.000 0.472 238 Y N 0.403 119.952 120.300 -1.251 0.000 2.309 238 Y HA 0.212 4.777 4.550 0.025 0.000 0.327 238 Y C 1.986 177.588 175.900 -0.496 0.000 1.172 238 Y CA 0.769 58.381 58.100 -0.813 0.000 1.280 238 Y CB 0.909 38.709 38.460 -1.100 0.000 1.234 238 Y HN 0.782 nan 8.280 nan 0.000 0.512 239 T N 0.461 115.042 114.554 0.045 0.000 2.759 239 T HA -0.216 4.149 4.350 0.026 0.000 0.269 239 T C 1.443 176.227 174.700 0.139 0.000 1.042 239 T CA 1.745 63.952 62.100 0.179 0.000 1.140 239 T CB -0.216 68.760 68.868 0.181 0.000 0.864 239 T HN 0.810 nan 8.240 nan 0.000 0.455 240 D N 0.238 120.698 120.400 0.099 0.000 2.218 240 D HA -0.162 4.493 4.640 0.026 0.000 0.204 240 D C 1.453 177.921 176.300 0.279 0.000 0.976 240 D CA 0.727 54.819 54.000 0.153 0.000 0.853 240 D CB -0.571 40.302 40.800 0.122 0.000 0.939 240 D HN 0.432 nan 8.370 nan 0.000 0.481 241 W N 1.662 122.995 121.300 0.055 0.000 2.468 241 W HA 0.039 4.715 4.660 0.027 0.000 0.262 241 W C 0.724 177.259 176.519 0.027 0.000 1.241 241 W CA 0.114 57.471 57.345 0.021 0.000 1.232 241 W CB -1.432 28.018 29.460 -0.016 0.000 1.124 241 W HN 0.156 nan 8.180 nan 0.000 0.597 242 N N 0.636 119.494 118.700 0.264 0.000 2.721 242 N HA -0.275 4.481 4.740 0.026 0.000 0.249 242 N C 0.905 176.529 175.510 0.190 0.000 1.072 242 N CA 0.927 54.089 53.050 0.186 0.000 0.710 242 N CB -0.798 37.772 38.487 0.138 0.000 0.993 242 N HN 0.224 nan 8.380 nan 0.000 0.547 243 E N 0.335 120.657 120.200 0.204 0.000 2.110 243 E HA -0.029 4.336 4.350 0.026 0.000 0.193 243 E C 0.038 176.827 176.600 0.316 0.000 0.988 243 E CA 1.459 57.964 56.400 0.176 0.000 0.804 243 E CB 0.291 29.904 29.700 -0.146 0.000 0.745 243 E HN 0.349 nan 8.360 nan 0.000 0.458 244 T N 0.513 115.200 114.554 0.223 0.000 2.861 244 T HA 0.433 4.799 4.350 0.026 0.000 0.287 244 T C -0.920 173.561 174.700 -0.365 0.000 1.003 244 T CA -0.729 61.377 62.100 0.010 0.000 0.977 244 T CB 1.791 70.815 68.868 0.260 0.000 0.996 244 T HN -0.038 nan 8.240 nan 0.000 0.448 245 Q N 1.771 120.946 119.800 -1.041 0.000 2.316 245 Q HA 0.415 4.770 4.340 0.026 0.000 0.264 245 Q C -0.784 175.299 176.000 0.138 0.000 0.987 245 Q CA -0.609 54.887 55.803 -0.512 0.000 0.852 245 Q CB 2.384 30.590 28.738 -0.887 0.000 1.287 245 Q HN 0.526 nan 8.270 nan 0.000 0.448 246 Q N 2.972 122.929 119.800 0.261 0.000 2.333 246 Q HA 0.231 4.586 4.340 0.026 0.000 0.265 246 Q C -1.064 174.900 176.000 -0.059 0.000 0.989 246 Q CA -0.518 55.408 55.803 0.205 0.000 0.842 246 Q CB 1.220 30.083 28.738 0.208 0.000 1.262 246 Q HN 0.376 nan 8.270 nan 0.000 0.451 247 K N 3.286 123.334 120.400 -0.586 0.000 2.412 247 K HA 0.048 4.384 4.320 0.026 0.000 0.281 247 K C -0.544 175.720 176.600 -0.560 0.000 1.027 247 K CA 0.009 55.548 56.287 -1.246 0.000 0.989 247 K CB 0.663 32.234 32.500 -1.548 0.000 0.935 247 K HN 0.590 nan 8.250 nan 0.000 0.475 248 Q N 3.678 123.200 119.800 -0.463 0.000 2.204 248 Q HA 0.215 4.571 4.340 0.026 0.000 0.254 248 Q C -1.642 174.218 176.000 -0.232 0.000 0.981 248 Q CA -2.077 53.572 55.803 -0.257 0.000 0.897 248 Q CB 0.895 29.531 28.738 -0.170 0.000 1.273 248 Q HN 0.492 nan 8.270 nan 0.000 0.464 249 P HA -0.183 nan 4.420 nan 0.000 0.218 249 P C 0.345 177.577 177.300 -0.112 0.000 1.146 249 P CA 1.421 64.444 63.100 -0.128 0.000 0.813 249 P CB 0.256 31.898 31.700 -0.096 0.000 0.778 250 D N -1.616 118.719 120.400 -0.107 0.000 2.340 250 D HA 0.078 4.733 4.640 0.026 0.000 0.220 250 D C 1.457 177.707 176.300 -0.084 0.000 1.039 250 D CA 0.538 54.491 54.000 -0.078 0.000 0.866 250 D CB -0.713 40.053 40.800 -0.056 0.000 0.913 250 D HN 0.269 nan 8.370 nan 0.000 0.523 251 G N 0.536 109.250 108.800 -0.144 0.000 2.176 251 G HA2 -0.289 3.686 3.960 0.026 0.000 0.253 251 G HA3 -0.289 3.686 3.960 0.026 0.000 0.253 251 G C 0.375 175.178 174.900 -0.161 0.000 0.979 251 G CA 0.413 45.422 45.100 -0.151 0.000 0.641 251 G HN 0.802 nan 8.290 nan 0.000 0.530 252 S N -0.650 114.966 115.700 -0.141 0.000 2.584 252 S HA 0.653 5.138 4.470 0.026 0.000 0.273 252 S C -0.307 174.202 174.600 -0.151 0.000 1.311 252 S CA -0.471 57.704 58.200 -0.041 0.000 1.034 252 S CB 1.206 64.404 63.200 -0.003 0.000 0.939 252 S HN 0.460 nan 8.310 nan 0.000 0.513 253 W N 1.503 122.810 121.300 0.012 0.000 2.520 253 W HA 0.596 5.272 4.660 0.026 0.000 0.323 253 W C -0.178 176.329 176.519 -0.020 0.000 1.062 253 W CA -0.757 56.589 57.345 0.002 0.000 1.215 253 W CB 1.744 31.215 29.460 0.018 0.000 1.340 253 W HN 0.757 nan 8.180 nan 0.000 0.516 254 V N 1.100 121.121 119.914 0.178 0.000 3.040 254 V HA 0.554 4.689 4.120 0.026 0.000 0.312 254 V C -0.570 175.566 176.094 0.072 0.000 1.115 254 V CA -1.353 61.002 62.300 0.091 0.000 0.998 254 V CB 1.804 33.648 31.823 0.034 0.000 1.042 254 V HN 0.531 nan 8.190 nan 0.000 0.433 255 N N 2.225 120.951 118.700 0.044 0.000 2.452 255 N HA 0.124 4.880 4.740 0.026 0.000 0.266 255 N C -0.772 174.793 175.510 0.091 0.000 1.209 255 N CA 0.067 53.147 53.050 0.050 0.000 0.929 255 N CB 0.105 38.627 38.487 0.058 0.000 1.063 255 N HN 0.885 nan 8.380 nan 0.000 0.472 256 Y N 4.134 124.438 120.300 0.006 0.000 2.544 256 Y HA 0.094 4.660 4.550 0.026 0.000 0.330 256 Y C 0.285 176.205 175.900 0.034 0.000 1.136 256 Y CA -0.009 58.083 58.100 -0.014 0.000 1.417 256 Y CB 0.301 38.706 38.460 -0.092 0.000 1.229 256 Y HN 0.524 nan 8.280 nan 0.000 0.532 257 N N 5.750 124.187 118.700 -0.440 0.000 2.420 257 N HA 0.012 4.767 4.740 0.026 0.000 0.249 257 N C -0.532 174.890 175.510 -0.147 0.000 1.033 257 N CA 0.063 53.026 53.050 -0.146 0.000 0.944 257 N CB 0.316 38.746 38.487 -0.095 0.000 1.113 257 N HN 0.794 nan 8.380 nan 0.000 0.502 258 Y N 1.375 121.779 120.300 0.174 0.000 2.490 258 Y HA 0.035 4.601 4.550 0.026 0.000 0.281 258 Y C 1.255 177.242 175.900 0.144 0.000 1.174 258 Y CA -0.162 58.045 58.100 0.178 0.000 1.295 258 Y CB 0.485 39.063 38.460 0.196 0.000 1.062 258 Y HN 0.487 nan 8.280 nan 0.000 0.522 259 D N 0.148 120.776 120.400 0.380 0.000 2.133 259 D HA -0.202 4.453 4.640 0.026 0.000 0.195 259 D C 1.176 177.714 176.300 0.398 0.000 0.997 259 D CA 1.080 55.350 54.000 0.449 0.000 0.840 259 D CB -0.426 40.503 40.800 0.215 0.000 0.947 259 D HN 0.385 nan 8.370 nan 0.000 0.452 263 K N 1.850 122.340 120.400 0.150 0.000 2.095 263 K HA 0.545 4.880 4.320 0.026 0.000 0.252 263 K C -2.536 174.122 176.600 0.097 0.000 0.977 263 K CA -1.670 54.697 56.287 0.134 0.000 0.900 263 K CB 0.603 33.202 32.500 0.166 0.000 1.060 263 K HN -0.305 nan 8.250 nan 0.000 0.449 264 P HA -0.041 nan 4.420 nan 0.000 0.267 264 P C 0.428 177.777 177.300 0.082 0.000 1.200 264 P CA 0.658 63.798 63.100 0.066 0.000 0.772 264 P CB 0.337 32.070 31.700 0.055 0.000 0.855 265 G N 0.584 109.425 108.800 0.067 0.000 2.166 265 G HA2 -0.176 3.800 3.960 0.026 0.000 0.260 265 G HA3 -0.176 3.800 3.960 0.026 0.000 0.260 265 G C 0.543 175.518 174.900 0.125 0.000 0.986 265 G CA 0.203 45.350 45.100 0.079 0.000 0.683 265 G HN 0.853 nan 8.290 nan 0.000 0.527 269 Q N 0.794 120.683 119.800 0.148 0.000 2.096 269 Q HA 0.020 4.376 4.340 0.026 0.000 0.197 269 Q C 1.862 178.005 176.000 0.238 0.000 0.964 269 Q CA 1.617 57.542 55.803 0.203 0.000 0.838 269 Q CB 0.282 29.186 28.738 0.278 0.000 0.906 269 Q HN 0.086 nan 8.270 nan 0.000 0.444 270 V N 1.288 121.315 119.914 0.188 0.000 2.427 270 V HA -0.206 3.929 4.120 0.026 0.000 0.248 270 V C 2.158 178.025 176.094 -0.378 0.000 1.051 270 V CA 1.629 63.883 62.300 -0.078 0.000 1.048 270 V CB -0.819 30.941 31.823 -0.104 0.000 0.666 270 V HN 0.364 nan 8.190 nan 0.000 0.456 271 A N -0.648 122.080 122.820 -0.153 0.000 2.272 271 A HA -0.203 4.132 4.320 0.026 0.000 0.213 271 A C 2.042 179.574 177.584 -0.086 0.000 1.183 271 A CA 1.402 53.360 52.037 -0.132 0.000 0.719 271 A CB -0.489 18.477 19.000 -0.056 0.000 0.771 271 A HN 0.669 nan 8.150 nan 0.000 0.484 272 E N -1.925 118.258 120.200 -0.030 0.000 2.299 272 E HA -0.075 4.291 4.350 0.026 0.000 0.193 272 E C 1.072 177.760 176.600 0.146 0.000 0.998 272 E CA 1.254 57.705 56.400 0.085 0.000 0.851 272 E CB -0.025 29.776 29.700 0.169 0.000 0.795 272 E HN 1.052 nan 8.360 nan 0.000 0.492 273 Y N -3.023 117.309 120.300 0.053 0.000 2.437 273 Y HA 0.563 5.129 4.550 0.026 0.000 0.266 273 Y C 0.185 176.116 175.900 0.051 0.000 1.077 273 Y CA -0.547 57.583 58.100 0.051 0.000 1.235 273 Y CB 0.333 38.827 38.460 0.057 0.000 1.303 273 Y HN -0.124 nan 8.280 nan 0.000 0.536 274 A N 1.109 123.624 122.820 -0.508 0.000 2.337 274 A HA 0.462 4.797 4.320 0.026 0.000 0.329 274 A C -0.079 177.406 177.584 -0.166 0.000 1.146 274 A CA -0.386 51.464 52.037 -0.313 0.000 0.800 274 A CB 0.756 19.469 19.000 -0.478 0.000 1.220 274 A HN 0.348 nan 8.150 nan 0.000 0.472 275 D N 1.018 121.381 120.400 -0.063 0.000 2.346 275 D HA 0.227 4.882 4.640 0.026 0.000 0.206 275 D C 0.776 177.052 176.300 -0.041 0.000 1.001 275 D CA 1.379 55.364 54.000 -0.025 0.000 0.871 275 D CB 0.799 41.619 40.800 0.032 0.000 0.943 275 D HN 0.728 nan 8.370 nan 0.000 0.518 276 G N 0.734 109.493 108.800 -0.069 0.000 2.623 276 G HA2 0.533 4.508 3.960 0.026 0.000 0.290 276 G HA3 0.533 4.508 3.960 0.026 0.000 0.290 276 G C -1.443 173.387 174.900 -0.118 0.000 1.437 276 G CA -0.831 44.196 45.100 -0.121 0.000 0.798 276 G HN 0.070 nan 8.290 nan 0.000 0.488 277 I N -1.687 118.802 120.570 -0.135 0.000 2.569 277 I HA 0.840 5.025 4.170 0.026 0.000 0.296 277 I C 0.258 176.344 176.117 -0.052 0.000 1.028 277 I CA -1.306 59.935 61.300 -0.098 0.000 1.082 277 I CB 2.643 40.571 38.000 -0.120 0.000 1.264 277 I HN 0.659 nan 8.210 nan 0.000 0.429 278 G N 5.506 114.298 108.800 -0.014 0.000 3.205 278 G HA2 0.629 4.604 3.960 0.026 0.000 0.343 278 G HA3 0.629 4.604 3.960 0.026 0.000 0.343 278 G C -2.901 172.041 174.900 0.071 0.000 1.305 278 G CA -1.251 43.889 45.100 0.066 0.000 1.120 278 G HN 0.502 nan 8.290 nan 0.000 0.472 279 P HA 0.312 nan 4.420 nan 0.000 0.287 279 P C -0.931 175.994 177.300 -0.624 0.000 1.290 279 P CA -0.701 62.274 63.100 -0.209 0.000 0.889 279 P CB 2.454 34.030 31.700 -0.205 0.000 1.190 280 D N 0.444 120.391 120.400 -0.756 0.000 2.382 280 D HA -0.041 4.614 4.640 0.026 0.000 0.245 280 D C 0.887 176.924 176.300 -0.438 0.000 1.120 280 D CA -0.021 53.448 54.000 -0.885 0.000 0.890 280 D CB 0.591 41.212 40.800 -0.299 0.000 1.201 280 D HN 0.367 nan 8.370 nan 0.000 0.433 281 Y N 2.564 122.647 120.300 -0.361 0.000 2.483 281 Y HA -0.058 4.507 4.550 0.026 0.000 0.291 281 Y C 0.728 176.544 175.900 -0.140 0.000 1.143 281 Y CA 0.544 58.497 58.100 -0.246 0.000 1.289 281 Y CB -1.103 37.201 38.460 -0.260 0.000 0.983 281 Y HN 0.381 nan 8.280 nan 0.000 0.556 285 I N 0.631 121.232 120.570 0.051 0.000 2.404 285 I HA 0.294 4.479 4.170 0.026 0.000 0.293 285 I C 0.054 176.131 176.117 -0.066 0.000 0.992 285 I CA -0.783 60.483 61.300 -0.056 0.000 1.149 285 I CB 1.786 39.707 38.000 -0.131 0.000 1.315 285 I HN -0.055 nan 8.210 nan 0.000 0.446 286 E N 5.243 125.372 120.200 -0.118 0.000 2.344 286 E HA -0.019 4.346 4.350 0.026 0.000 0.270 286 E C 0.765 177.304 176.600 -0.102 0.000 1.021 286 E CA 0.184 56.541 56.400 -0.072 0.000 0.887 286 E CB 1.111 30.775 29.700 -0.060 0.000 0.997 286 E HN 0.572 nan 8.360 nan 0.000 0.429 287 E N 1.991 122.195 120.200 0.006 0.000 2.209 287 E HA -0.190 4.175 4.350 0.026 0.000 0.196 287 E C 1.242 177.873 176.600 0.051 0.000 0.993 287 E CA 1.582 58.030 56.400 0.080 0.000 0.819 287 E CB 0.247 29.990 29.700 0.071 0.000 0.745 287 E HN 0.580 nan 8.360 nan 0.000 0.477 288 T N -1.450 113.105 114.554 0.002 0.000 3.007 288 T HA -0.015 4.350 4.350 0.026 0.000 0.270 288 T C 1.109 175.803 174.700 -0.010 0.000 1.107 288 T CA 0.332 62.434 62.100 0.004 0.000 1.118 288 T CB -0.088 68.777 68.868 -0.006 0.000 0.889 288 T HN -0.120 nan 8.240 nan 0.000 0.506 289 S N 2.014 117.665 115.700 -0.081 0.000 2.563 289 S HA 0.214 4.700 4.470 0.026 0.000 0.284 289 S C 0.166 174.777 174.600 0.020 0.000 1.331 289 S CA -0.326 57.797 58.200 -0.127 0.000 1.047 289 S CB 0.407 63.350 63.200 -0.429 0.000 0.859 289 S HN 0.437 nan 8.310 nan 0.000 0.514 290 Q N 1.405 121.232 119.800 0.047 0.000 2.484 290 Q HA 0.446 4.802 4.340 0.026 0.000 0.285 290 Q C -2.749 173.321 176.000 0.117 0.000 1.097 290 Q CA -2.457 53.410 55.803 0.107 0.000 0.802 290 Q CB 1.155 29.931 28.738 0.063 0.000 1.444 290 Q HN 0.332 nan 8.270 nan 0.000 0.429 291 P HA 0.026 nan 4.420 nan 0.000 0.265 291 P C 0.337 177.676 177.300 0.065 0.000 1.222 291 P CA 0.943 64.100 63.100 0.095 0.000 0.767 291 P CB 0.089 31.830 31.700 0.069 0.000 0.801 292 G N 2.301 111.138 108.800 0.062 0.000 2.131 292 G HA2 -0.233 3.743 3.960 0.026 0.000 0.223 292 G HA3 -0.233 3.743 3.960 0.026 0.000 0.223 292 G C 0.006 174.928 174.900 0.037 0.000 0.990 292 G CA 0.007 45.135 45.100 0.046 0.000 0.671 292 G HN 0.773 nan 8.290 nan 0.000 0.521 293 N N -0.252 118.469 118.700 0.035 0.000 3.357 293 N HA 0.289 5.044 4.740 0.026 0.000 0.206 293 N C -0.580 174.922 175.510 -0.014 0.000 1.458 293 N CA -0.622 52.437 53.050 0.014 0.000 0.776 293 N CB 0.232 38.727 38.487 0.013 0.000 1.626 293 N HN 0.093 nan 8.380 nan 0.000 0.644 294 I N 1.773 122.326 120.570 -0.028 0.000 2.385 294 I HA 0.368 4.553 4.170 0.026 0.000 0.294 294 I C 0.214 176.282 176.117 -0.083 0.000 0.988 294 I CA -0.461 60.782 61.300 -0.094 0.000 1.265 294 I CB 1.358 39.315 38.000 -0.073 0.000 1.388 294 I HN 0.348 nan 8.210 nan 0.000 0.480 295 K N 5.996 126.324 120.400 -0.119 0.000 2.507 295 K HA 0.437 4.772 4.320 0.026 0.000 0.253 295 K C -0.645 175.911 176.600 -0.074 0.000 0.969 295 K CA -0.814 55.428 56.287 -0.074 0.000 0.908 295 K CB 1.761 34.224 32.500 -0.060 0.000 1.127 295 K HN 0.304 nan 8.250 nan 0.000 0.437 296 L N 2.131 123.328 121.223 -0.044 0.000 2.479 296 L HA 0.098 4.453 4.340 0.026 0.000 0.270 296 L C 1.298 178.160 176.870 -0.015 0.000 1.236 296 L CA 0.671 55.494 54.840 -0.028 0.000 0.823 296 L CB -0.192 41.859 42.059 -0.013 0.000 1.098 296 L HN 0.745 nan 8.230 nan 0.000 0.500 297 T N -1.832 112.721 114.554 -0.001 0.000 2.923 297 T HA 0.628 4.994 4.350 0.026 0.000 0.281 297 T C 0.471 175.179 174.700 0.013 0.000 0.995 297 T CA -0.395 61.715 62.100 0.016 0.000 0.985 297 T CB 1.458 70.351 68.868 0.041 0.000 1.114 297 T HN 0.694 nan 8.240 nan 0.000 0.548 301 Q N 1.149 120.946 119.800 -0.005 0.000 1.935 301 Q HA -0.318 4.037 4.340 0.026 0.000 0.212 301 Q C 1.821 177.818 176.000 -0.006 0.000 1.008 301 Q CA 2.675 58.477 55.803 -0.001 0.000 0.868 301 Q CB -0.820 27.921 28.738 0.004 0.000 0.946 301 Q HN 0.785 nan 8.270 nan 0.000 0.418 302 D N -0.014 120.382 120.400 -0.006 0.000 2.218 302 D HA -0.221 4.434 4.640 0.026 0.000 0.194 302 D C 1.645 177.933 176.300 -0.018 0.000 1.007 302 D CA 2.051 56.047 54.000 -0.008 0.000 0.879 302 D CB -0.205 40.591 40.800 -0.007 0.000 0.918 302 D HN 0.338 nan 8.370 nan 0.000 0.449 303 A N -0.245 122.556 122.820 -0.032 0.000 1.858 303 A HA -0.220 4.116 4.320 0.026 0.000 0.216 303 A C 2.213 179.777 177.584 -0.034 0.000 1.190 303 A CA 1.886 53.895 52.037 -0.045 0.000 0.617 303 A CB -0.666 18.297 19.000 -0.061 0.000 0.827 303 A HN 0.419 nan 8.150 nan 0.000 0.443 304 Q N -0.749 119.038 119.800 -0.021 0.000 2.172 304 Q HA -0.159 4.197 4.340 0.026 0.000 0.200 304 Q C 2.231 178.228 176.000 -0.005 0.000 0.964 304 Q CA 1.251 57.047 55.803 -0.011 0.000 0.855 304 Q CB -0.201 28.536 28.738 -0.001 0.000 0.918 304 Q HN 0.744 nan 8.270 nan 0.000 0.444 305 Q N 0.643 120.442 119.800 -0.003 0.000 2.152 305 Q HA -0.132 4.224 4.340 0.026 0.000 0.206 305 Q C 1.137 177.138 176.000 0.001 0.000 0.985 305 Q CA 0.920 56.724 55.803 0.002 0.000 0.863 305 Q CB -0.059 28.682 28.738 0.004 0.000 0.904 305 Q HN 0.386 nan 8.270 nan 0.000 0.422 306 N N 0.745 119.442 118.700 -0.005 0.000 2.362 306 N HA -0.018 4.738 4.740 0.026 0.000 0.204 306 N C -0.746 174.756 175.510 -0.013 0.000 1.166 306 N CA 0.182 53.227 53.050 -0.007 0.000 0.831 306 N CB 0.515 38.995 38.487 -0.013 0.000 1.008 306 N HN 0.048 nan 8.380 nan 0.000 0.472 307 K N 0.282 120.677 120.400 -0.009 0.000 3.451 307 K HA -0.189 4.147 4.320 0.026 0.000 0.273 307 K C -0.817 175.772 176.600 -0.018 0.000 0.944 307 K CA 0.569 56.852 56.287 -0.007 0.000 0.734 307 K CB -1.788 30.713 32.500 0.002 0.000 1.437 307 K HN 0.150 nan 8.250 nan 0.000 0.454 308 L N 0.070 121.273 121.223 -0.034 0.000 2.346 308 L HA 0.428 4.784 4.340 0.026 0.000 0.274 308 L C 0.443 177.270 176.870 -0.072 0.000 1.007 308 L CA -1.205 53.600 54.840 -0.058 0.000 0.818 308 L CB 1.952 43.964 42.059 -0.079 0.000 1.284 308 L HN 0.167 nan 8.230 nan 0.000 0.424 309 V N 1.046 120.896 119.914 -0.107 0.000 2.732 309 V HA 0.687 4.822 4.120 0.026 0.000 0.297 309 V C -0.161 175.765 176.094 -0.281 0.000 1.060 309 V CA -0.670 61.525 62.300 -0.173 0.000 1.038 309 V CB 1.435 33.126 31.823 -0.220 0.000 1.003 309 V HN 0.385 nan 8.190 nan 0.000 0.481 310 V N 4.493 124.271 119.914 -0.227 0.000 2.378 310 V HA 0.444 4.579 4.120 0.026 0.000 0.288 310 V C -0.496 175.566 176.094 -0.054 0.000 1.016 310 V CA -0.315 61.888 62.300 -0.161 0.000 0.840 310 V CB 0.867 32.651 31.823 -0.066 0.000 0.994 310 V HN 1.048 nan 8.190 nan 0.000 0.431 311 H N 5.758 124.847 119.070 0.032 0.000 2.645 311 H HA 0.330 4.902 4.556 0.027 0.000 0.257 311 H C -2.512 172.937 175.328 0.201 0.000 1.269 311 H CA -1.972 54.129 56.048 0.088 0.000 1.409 311 H CB 1.647 31.482 29.762 0.123 0.000 1.434 311 H HN 0.481 nan 8.280 nan 0.000 0.505 312 P HA 0.004 nan 4.420 nan 0.000 0.274 312 P C -1.017 176.412 177.300 0.214 0.000 1.246 312 P CA -0.236 62.920 63.100 0.094 0.000 0.795 312 P CB 1.163 32.864 31.700 0.001 0.000 1.006 313 Y N -2.643 117.705 120.300 0.080 0.000 2.512 313 Y HA 0.754 5.319 4.550 0.025 0.000 0.348 313 Y C -0.801 175.136 175.900 0.062 0.000 0.990 313 Y CA -1.230 56.862 58.100 -0.014 0.000 1.033 313 Y CB 1.445 39.723 38.460 -0.303 0.000 1.259 313 Y HN 0.409 nan 8.280 nan 0.000 0.461 314 T N 2.910 117.573 114.554 0.182 0.000 3.031 314 T HA 0.482 4.847 4.350 0.026 0.000 0.305 314 T C -1.486 173.297 174.700 0.138 0.000 0.985 314 T CA -0.548 61.597 62.100 0.076 0.000 1.008 314 T CB 0.525 69.173 68.868 -0.365 0.000 1.005 314 T HN 0.756 nan 8.240 nan 0.000 0.444 315 V N 6.460 126.425 119.914 0.085 0.000 2.529 315 V HA 0.410 4.546 4.120 0.026 0.000 0.292 315 V C 0.573 176.696 176.094 0.047 0.000 1.028 315 V CA 0.125 62.397 62.300 -0.047 0.000 1.074 315 V CB 0.220 31.936 31.823 -0.177 0.000 0.958 315 V HN 0.777 nan 8.190 nan 0.000 0.481 316 R N 2.793 123.292 120.500 -0.002 0.000 2.500 316 R HA 0.257 4.612 4.340 0.026 0.000 0.299 316 R C 1.060 177.262 176.300 -0.163 0.000 1.038 316 R CA -0.119 56.028 56.100 0.078 0.000 0.903 316 R CB 1.616 32.000 30.300 0.140 0.000 1.177 316 R HN 0.848 nan 8.270 nan 0.000 0.455 317 S N 0.478 115.848 115.700 -0.551 0.000 2.465 317 S HA -0.171 4.315 4.470 0.026 0.000 0.241 317 S C 0.930 175.348 174.600 -0.303 0.000 1.000 317 S CA 1.364 59.222 58.200 -0.571 0.000 0.964 317 S CB -0.152 62.509 63.200 -0.899 0.000 0.763 317 S HN 0.701 nan 8.310 nan 0.000 0.512 318 D N -0.144 120.172 120.400 -0.140 0.000 2.463 318 D HA 0.315 4.971 4.640 0.026 0.000 0.224 318 D C 0.275 176.664 176.300 0.148 0.000 1.174 318 D CA -0.289 53.743 54.000 0.053 0.000 0.829 318 D CB 0.107 41.019 40.800 0.186 0.000 0.993 318 D HN 0.342 nan 8.370 nan 0.000 0.497 319 K N 0.560 121.015 120.400 0.092 0.000 3.481 319 K HA 0.277 4.613 4.320 0.026 0.000 0.166 319 K C -1.259 175.383 176.600 0.070 0.000 1.032 319 K CA -0.229 56.139 56.287 0.134 0.000 0.776 319 K CB -0.189 32.461 32.500 0.250 0.000 0.797 319 K HN 0.020 nan 8.250 nan 0.000 0.516 320 L N 2.899 124.113 121.223 -0.014 0.000 2.371 320 L HA 0.473 4.828 4.340 0.026 0.000 0.272 320 L C -1.471 175.349 176.870 -0.083 0.000 1.124 320 L CA -1.725 53.067 54.840 -0.079 0.000 0.816 320 L CB 0.394 42.366 42.059 -0.144 0.000 1.129 320 L HN 0.304 nan 8.230 nan 0.000 0.448 321 P HA 0.089 nan 4.420 nan 0.000 0.275 321 P C -0.084 176.989 177.300 -0.380 0.000 1.266 321 P CA -0.367 62.553 63.100 -0.301 0.000 0.793 321 P CB 0.954 32.261 31.700 -0.656 0.000 1.074 322 E N -0.786 119.217 120.200 -0.329 0.000 2.152 322 E HA -0.158 4.208 4.350 0.026 0.000 0.192 322 E C 1.592 178.130 176.600 -0.103 0.000 0.983 322 E CA 1.170 57.480 56.400 -0.150 0.000 0.818 322 E CB -0.634 29.051 29.700 -0.026 0.000 0.758 322 E HN 0.578 nan 8.360 nan 0.000 0.467 323 Y N -0.223 120.100 120.300 0.038 0.000 2.578 323 Y HA 0.106 4.672 4.550 0.027 0.000 0.297 323 Y C 0.603 176.502 175.900 -0.001 0.000 1.176 323 Y CA 0.429 58.543 58.100 0.022 0.000 1.315 323 Y CB -0.562 37.918 38.460 0.034 0.000 1.031 323 Y HN -0.202 nan 8.280 nan 0.000 0.524 324 T N -2.837 111.653 114.554 -0.108 0.000 3.226 324 T HA 0.375 4.740 4.350 0.026 0.000 0.378 324 T C -2.387 172.253 174.700 -0.101 0.000 1.380 324 T CA -2.286 59.765 62.100 -0.081 0.000 1.396 324 T CB 1.661 70.434 68.868 -0.159 0.000 1.044 324 T HN -0.186 nan 8.240 nan 0.000 0.586 325 P HA -0.084 nan 4.420 nan 0.000 0.217 325 P C 0.037 177.303 177.300 -0.056 0.000 1.151 325 P CA 1.475 64.550 63.100 -0.042 0.000 0.849 325 P CB 0.035 31.728 31.700 -0.012 0.000 0.787 326 D N -3.947 116.418 120.400 -0.058 0.000 2.477 326 D HA 0.204 4.859 4.640 0.026 0.000 0.234 326 D C 0.588 176.813 176.300 -0.124 0.000 1.048 326 D CA -0.938 53.020 54.000 -0.069 0.000 0.959 326 D CB 0.993 41.781 40.800 -0.019 0.000 1.408 326 D HN -0.297 nan 8.370 nan 0.000 0.496 327 V N 1.026 120.838 119.914 -0.171 0.000 2.594 327 V HA -0.202 3.933 4.120 0.026 0.000 0.253 327 V C 1.217 177.129 176.094 -0.304 0.000 1.069 327 V CA 1.688 63.791 62.300 -0.328 0.000 1.082 327 V CB -0.771 30.822 31.823 -0.384 0.000 0.680 327 V HN 0.516 nan 8.190 nan 0.000 0.469 328 N N 0.113 118.811 118.700 -0.004 0.000 2.120 328 N HA -0.179 4.576 4.740 0.026 0.000 0.188 328 N C 1.841 177.430 175.510 0.132 0.000 1.024 328 N CA 1.773 54.969 53.050 0.243 0.000 0.852 328 N CB -0.357 38.348 38.487 0.364 0.000 1.003 328 N HN 0.631 nan 8.380 nan 0.000 0.424 329 Q N -0.064 119.766 119.800 0.050 0.000 2.152 329 Q HA -0.157 4.199 4.340 0.026 0.000 0.206 329 Q C 1.871 177.840 176.000 -0.053 0.000 0.985 329 Q CA 0.953 56.780 55.803 0.039 0.000 0.863 329 Q CB -0.131 28.619 28.738 0.020 0.000 0.904 329 Q HN 0.228 nan 8.270 nan 0.000 0.422 330 L N -0.793 120.301 121.223 -0.215 0.000 2.131 330 L HA -0.110 4.246 4.340 0.026 0.000 0.206 330 L C 1.737 178.370 176.870 -0.395 0.000 1.087 330 L CA 1.563 56.197 54.840 -0.343 0.000 0.767 330 L CB -0.431 41.301 42.059 -0.546 0.000 0.917 330 L HN 0.108 nan 8.230 nan 0.000 0.441 331 Y N -0.010 120.026 120.300 -0.440 0.000 2.224 331 Y HA -0.240 4.324 4.550 0.024 0.000 0.289 331 Y C 2.614 178.166 175.900 -0.581 0.000 1.146 331 Y CA 1.441 59.136 58.100 -0.675 0.000 1.182 331 Y CB -0.829 36.944 38.460 -1.145 0.000 0.983 331 Y HN 0.380 nan 8.280 nan 0.000 0.524 332 D N -0.066 120.182 120.400 -0.254 0.000 2.084 332 D HA -0.188 4.467 4.640 0.026 0.000 0.194 332 D C 2.250 178.615 176.300 0.107 0.000 0.990 332 D CA 1.448 55.568 54.000 0.201 0.000 0.826 332 D CB -0.040 40.988 40.800 0.380 0.000 0.971 332 D HN 0.274 nan 8.370 nan 0.000 0.453 333 A N 0.780 123.615 122.820 0.024 0.000 1.986 333 A HA -0.134 4.201 4.320 0.026 0.000 0.220 333 A C 2.611 180.181 177.584 -0.023 0.000 1.171 333 A CA 1.178 53.220 52.037 0.007 0.000 0.640 333 A CB -0.598 18.399 19.000 -0.005 0.000 0.811 333 A HN 0.388 nan 8.150 nan 0.000 0.451 334 L N -3.026 118.140 121.223 -0.094 0.000 2.145 334 L HA -0.040 4.316 4.340 0.026 0.000 0.201 334 L C 2.530 179.356 176.870 -0.072 0.000 1.075 334 L CA 0.928 55.686 54.840 -0.137 0.000 0.773 334 L CB -0.608 41.278 42.059 -0.288 0.000 0.936 334 L HN 0.372 nan 8.230 nan 0.000 0.451 335 Y N 0.507 120.803 120.300 -0.007 0.000 2.220 335 Y HA -0.119 4.446 4.550 0.025 0.000 0.291 335 Y C 2.214 178.157 175.900 0.073 0.000 1.129 335 Y CA 1.248 59.372 58.100 0.040 0.000 1.161 335 Y CB -0.416 38.080 38.460 0.061 0.000 0.997 335 Y HN 0.250 nan 8.280 nan 0.000 0.522 336 N N -0.699 118.153 118.700 0.253 0.000 2.433 336 N HA -0.037 4.718 4.740 0.026 0.000 0.213 336 N C 1.651 177.229 175.510 0.112 0.000 1.032 336 N CA 0.137 53.296 53.050 0.181 0.000 1.047 336 N CB 0.036 38.644 38.487 0.201 0.000 1.293 336 N HN -0.006 nan 8.380 nan 0.000 0.524 337 K N 1.115 121.570 120.400 0.092 0.000 2.032 337 K HA -0.200 4.136 4.320 0.026 0.000 0.218 337 K C 2.032 178.658 176.600 0.042 0.000 1.054 337 K CA 1.834 58.154 56.287 0.056 0.000 0.941 337 K CB -0.295 32.228 32.500 0.039 0.000 0.720 337 K HN 0.214 nan 8.250 nan 0.000 0.449 338 A N -0.053 122.788 122.820 0.035 0.000 2.016 338 A HA 0.122 4.457 4.320 0.026 0.000 0.217 338 A C 1.474 179.082 177.584 0.040 0.000 1.162 338 A CA 1.161 53.212 52.037 0.023 0.000 0.662 338 A CB -0.282 18.721 19.000 0.005 0.000 0.812 338 A HN 0.497 nan 8.150 nan 0.000 0.450 339 G N -0.272 108.570 108.800 0.070 0.000 2.225 339 G HA2 -0.095 3.881 3.960 0.026 0.000 0.264 339 G HA3 -0.095 3.881 3.960 0.026 0.000 0.264 339 G C 0.325 175.283 174.900 0.098 0.000 1.060 339 G CA 0.448 45.604 45.100 0.093 0.000 0.833 339 G HN 1.733 nan 8.290 nan 0.000 0.498 340 V N -2.268 117.700 119.914 0.092 0.000 2.843 340 V HA 0.348 4.483 4.120 0.026 0.000 0.305 340 V C 1.370 177.575 176.094 0.184 0.000 1.065 340 V CA 0.628 62.981 62.300 0.088 0.000 1.116 340 V CB 1.268 33.102 31.823 0.019 0.000 0.968 340 V HN 0.360 nan 8.190 nan 0.000 0.487 341 N N 2.207 121.014 118.700 0.180 0.000 2.461 341 N HA 0.309 5.065 4.740 0.026 0.000 0.188 341 N C 0.496 176.189 175.510 0.304 0.000 1.134 341 N CA 0.534 53.721 53.050 0.227 0.000 0.878 341 N CB 0.150 38.747 38.487 0.183 0.000 0.972 341 N HN 1.126 nan 8.380 nan 0.000 0.456 342 G N 0.308 109.298 108.800 0.317 0.000 2.338 342 G HA2 0.415 4.390 3.960 0.026 0.000 0.295 342 G HA3 0.415 4.390 3.960 0.026 0.000 0.295 342 G C -2.259 172.635 174.900 -0.010 0.000 1.461 342 G CA -0.811 44.399 45.100 0.183 0.000 0.817 342 G HN 0.160 nan 8.290 nan 0.000 0.556 343 L N -2.532 118.590 121.223 -0.169 0.000 2.582 343 L HA 0.887 5.243 4.340 0.026 0.000 0.257 343 L C -1.307 175.473 176.870 -0.150 0.000 0.974 343 L CA -1.347 53.406 54.840 -0.145 0.000 0.851 343 L CB 0.967 42.865 42.059 -0.268 0.000 1.424 343 L HN 0.436 nan 8.230 nan 0.000 0.412 344 F N 0.156 120.071 119.950 -0.059 0.000 2.384 344 F HA 0.789 5.331 4.527 0.025 0.000 0.338 344 F C 0.989 176.814 175.800 0.042 0.000 1.103 344 F CA 0.098 58.093 58.000 -0.009 0.000 1.157 344 F CB 1.824 40.843 39.000 0.031 0.000 1.167 344 F HN 0.786 nan 8.300 nan 0.000 0.529 345 T N 0.906 115.614 114.554 0.258 0.000 2.889 345 T HA 0.264 4.630 4.350 0.026 0.000 0.315 345 T C -0.079 174.744 174.700 0.204 0.000 1.291 345 T CA -0.640 61.605 62.100 0.242 0.000 1.028 345 T CB 1.312 70.371 68.868 0.318 0.000 1.235 345 T HN 0.489 nan 8.240 nan 0.000 0.491 346 D N 1.133 121.625 120.400 0.152 0.000 2.333 346 D HA 0.203 4.858 4.640 0.026 0.000 0.208 346 D C -0.014 176.009 176.300 -0.462 0.000 0.984 346 D CA 0.797 54.698 54.000 -0.165 0.000 0.873 346 D CB 0.105 40.699 40.800 -0.344 0.000 0.935 346 D HN 0.439 nan 8.370 nan 0.000 0.521 347 F N -0.053 119.866 119.950 -0.052 0.000 2.389 347 F HA 0.336 4.876 4.527 0.022 0.000 0.327 347 F C -1.687 174.196 175.800 0.138 0.000 1.204 347 F CA -2.464 55.518 58.000 -0.031 0.000 1.209 347 F CB 1.372 40.365 39.000 -0.011 0.000 1.460 347 F HN -0.197 nan 8.300 nan 0.000 0.537 348 P HA -0.257 nan 4.420 nan 0.000 0.216 348 P C 1.577 178.984 177.300 0.179 0.000 1.157 348 P CA 1.944 65.148 63.100 0.174 0.000 0.880 348 P CB 0.181 31.965 31.700 0.139 0.000 0.791 349 D N -0.023 120.531 120.400 0.256 0.000 2.178 349 D HA -0.197 4.458 4.640 0.026 0.000 0.201 349 D C 1.455 177.874 176.300 0.198 0.000 0.980 349 D CA 1.411 55.535 54.000 0.207 0.000 0.842 349 D CB -0.596 40.335 40.800 0.219 0.000 0.948 349 D HN 0.211 nan 8.370 nan 0.000 0.472 350 K N 0.556 121.125 120.400 0.283 0.000 2.062 350 K HA 0.051 4.387 4.320 0.026 0.000 0.205 350 K C 2.436 179.098 176.600 0.103 0.000 1.051 350 K CA 1.141 57.596 56.287 0.280 0.000 0.941 350 K CB -0.118 32.625 32.500 0.405 0.000 0.719 350 K HN 0.167 nan 8.250 nan 0.000 0.440 351 A N 1.155 123.884 122.820 -0.152 0.000 1.858 351 A HA -0.124 4.211 4.320 0.026 0.000 0.216 351 A C 2.392 179.866 177.584 -0.184 0.000 1.190 351 A CA 1.411 53.070 52.037 -0.631 0.000 0.617 351 A CB -0.816 17.916 19.000 -0.447 0.000 0.827 351 A HN 0.050 nan 8.150 nan 0.000 0.443 352 V N 0.475 120.357 119.914 -0.054 0.000 2.282 352 V HA -0.328 3.807 4.120 0.026 0.000 0.249 352 V C 2.593 178.689 176.094 0.003 0.000 1.057 352 V CA 2.592 64.881 62.300 -0.018 0.000 1.032 352 V CB -0.698 31.134 31.823 0.014 0.000 0.645 352 V HN 0.732 nan 8.190 nan 0.000 0.447 353 K N -0.790 119.636 120.400 0.043 0.000 2.211 353 K HA -0.202 4.133 4.320 0.026 0.000 0.203 353 K C 2.045 178.673 176.600 0.047 0.000 1.050 353 K CA 1.570 57.885 56.287 0.046 0.000 0.945 353 K CB -0.250 32.296 32.500 0.077 0.000 0.732 353 K HN 0.429 nan 8.250 nan 0.000 0.451 354 F N 1.355 121.266 119.950 -0.065 0.000 2.084 354 F HA -0.074 4.468 4.527 0.024 0.000 0.296 354 F C 1.478 177.219 175.800 -0.098 0.000 1.111 354 F CA 1.274 59.247 58.000 -0.046 0.000 1.224 354 F CB -0.197 38.782 39.000 -0.034 0.000 0.991 354 F HN -0.082 nan 8.300 nan 0.000 0.471 355 L N -0.023 121.259 121.223 0.099 0.000 2.353 355 L HA -0.157 4.198 4.340 0.026 0.000 0.220 355 L C 0.391 177.179 176.870 -0.138 0.000 1.133 355 L CA 0.605 55.402 54.840 -0.072 0.000 0.798 355 L CB -0.931 41.023 42.059 -0.176 0.000 0.922 355 L HN 0.187 nan 8.230 nan 0.000 0.445 356 N N 0.000 118.630 118.700 -0.117 0.000 1.763 356 N HA 0.000 4.756 4.740 0.026 0.000 0.220 356 N CA 0.000 52.989 53.050 -0.101 0.000 0.885 356 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667