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 2c1l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNFFSLHPNV YATGRPKGLI GMLENVWVSN HTPGEGTLYL ISGFSNYNGG DATA SEQUENCE VRFYETFTEH INQGGRVIAI LGGSTSQRLS SRQVVEELLN RGVEVHIINR DATA SEQUENCE KRILHAKLYG TSNNLGESLV VSSGNFTGPG MSQNIEASLL LDNNTTQSMG DATA SEQUENCE FSWNDMISEM LNQNWHIHNM TNATDASPGW NLLYDERTTN LTLDETERVT DATA SEQUENCE LIVTLGHADT ARIQAAPGTT AGQGTQYFWL SKDSYDFFPP LTIRNRRGTK DATA SEQUENCE ATYSSLINMN YIDINYTDTQ CRVTFEAENN FDFRLGTGKL RYTGVAKSND DATA SEQUENCE IAAITRVGDS DYELRIIKQG TPEHSQLDPY AVSFIGNRGK RFGYISNEEF DATA SEQUENCE GRIIGVTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.954 176.300 -0.577 0.000 1.140 1 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 1 M CB 0.000 32.344 32.600 -0.427 0.000 1.302 2 N N 2.739 121.107 118.700 -0.553 0.000 2.508 2 N HA 0.771 5.511 4.740 -0.001 0.000 0.285 2 N C -1.544 173.538 175.510 -0.714 0.000 1.144 2 N CA 0.149 52.935 53.050 -0.440 0.000 0.978 2 N CB 0.755 39.133 38.487 -0.180 0.000 1.180 2 N HN 0.530 nan 8.380 nan 0.000 0.484 3 F N 0.163 120.144 119.950 0.053 0.000 2.599 3 F HA 0.494 5.020 4.527 -0.001 0.000 0.311 3 F C -0.592 175.288 175.800 0.132 0.000 1.076 3 F CA -1.056 56.985 58.000 0.068 0.000 0.937 3 F CB 1.779 40.792 39.000 0.021 0.000 1.282 3 F HN 0.261 nan 8.300 nan 0.000 0.460 4 F N 1.818 121.883 119.950 0.190 0.000 2.556 4 F HA 0.733 5.259 4.527 -0.001 0.000 0.314 4 F C -0.828 175.030 175.800 0.096 0.000 1.106 4 F CA -0.508 57.567 58.000 0.126 0.000 0.911 4 F CB 1.767 40.841 39.000 0.123 0.000 1.190 4 F HN 0.448 nan 8.300 nan 0.000 0.448 5 S N 5.789 121.005 115.700 -0.806 0.000 2.541 5 S HA 0.745 5.215 4.470 -0.001 0.000 0.280 5 S C -1.889 172.268 174.600 -0.738 0.000 1.112 5 S CA -0.809 57.085 58.200 -0.510 0.000 0.925 5 S CB 1.923 65.005 63.200 -0.196 0.000 1.067 5 S HN 0.843 nan 8.310 nan 0.000 0.479 6 L N 4.389 125.490 121.223 -0.203 0.000 2.316 6 L HA 0.523 4.863 4.340 -0.001 0.000 0.280 6 L C -0.054 176.845 176.870 0.048 0.000 1.006 6 L CA -0.175 54.632 54.840 -0.056 0.000 0.836 6 L CB 0.866 43.034 42.059 0.183 0.000 1.221 6 L HN 0.996 nan 8.230 nan 0.000 0.418 7 H N 3.823 122.869 119.070 -0.040 0.000 2.615 7 H HA 0.649 5.204 4.556 -0.001 0.000 0.346 7 H C -2.804 172.525 175.328 0.002 0.000 1.200 7 H CA -2.909 53.129 56.048 -0.015 0.000 1.264 7 H CB 1.702 31.444 29.762 -0.033 0.000 1.699 7 H HN 0.334 nan 8.280 nan 0.000 0.567 8 P HA 0.054 nan 4.420 nan 0.000 0.287 8 P C -0.537 176.835 177.300 0.119 0.000 1.307 8 P CA -0.229 62.991 63.100 0.200 0.000 0.777 8 P CB 0.354 32.142 31.700 0.147 0.000 0.883 9 N N 1.434 120.196 118.700 0.102 0.000 2.721 9 N HA -0.119 4.621 4.740 -0.001 0.000 0.249 9 N C 0.770 176.329 175.510 0.082 0.000 1.072 9 N CA 0.571 53.662 53.050 0.068 0.000 0.710 9 N CB -1.739 36.771 38.487 0.038 0.000 0.993 9 N HN 0.216 nan 8.380 nan 0.000 0.547 10 V N -1.550 118.432 119.914 0.114 0.000 2.403 10 V HA 0.079 4.198 4.120 -0.001 0.000 0.239 10 V C 0.496 176.728 176.094 0.230 0.000 1.041 10 V CA 1.251 63.637 62.300 0.143 0.000 1.051 10 V CB -0.137 31.770 31.823 0.140 0.000 0.704 10 V HN 0.466 nan 8.190 nan 0.000 0.472 11 Y N -0.716 119.636 120.300 0.086 0.000 2.519 11 Y HA 0.716 5.265 4.550 -0.001 0.000 0.336 11 Y C -0.945 175.039 175.900 0.141 0.000 1.089 11 Y CA -0.561 57.611 58.100 0.120 0.000 1.025 11 Y CB 1.596 40.152 38.460 0.160 0.000 1.318 11 Y HN 0.156 nan 8.280 nan 0.000 0.452 12 A N 2.253 124.697 122.820 -0.627 0.000 2.540 12 A HA 0.463 4.783 4.320 -0.001 0.000 0.297 12 A C 0.167 177.476 177.584 -0.459 0.000 1.056 12 A CA -0.117 51.696 52.037 -0.373 0.000 0.700 12 A CB 0.771 19.680 19.000 -0.152 0.000 1.280 12 A HN 1.066 nan 8.150 nan 0.000 0.398 13 T N -0.900 113.553 114.554 -0.168 0.000 3.088 13 T HA 0.459 4.808 4.350 -0.001 0.000 0.259 13 T C 0.923 175.668 174.700 0.076 0.000 1.122 13 T CA 1.181 63.258 62.100 -0.038 0.000 1.095 13 T CB -0.007 68.930 68.868 0.116 0.000 0.930 13 T HN 1.825 nan 8.240 nan 0.000 0.508 14 G N -0.105 108.766 108.800 0.117 0.000 2.706 14 G HA2 0.459 4.419 3.960 -0.001 0.000 0.307 14 G HA3 0.459 4.419 3.960 -0.001 0.000 0.307 14 G C 0.138 175.034 174.900 -0.006 0.000 1.307 14 G CA -0.511 44.717 45.100 0.212 0.000 0.790 14 G HN 0.025 nan 8.290 nan 0.000 0.503 15 R N -0.042 120.387 120.500 -0.120 0.000 2.073 15 R HA 0.017 4.357 4.340 -0.001 0.000 0.234 15 R C -1.269 174.886 176.300 -0.241 0.000 1.134 15 R CA 0.954 56.943 56.100 -0.185 0.000 0.952 15 R CB -1.191 28.990 30.300 -0.199 0.000 0.850 15 R HN 0.311 nan 8.270 nan 0.000 0.433 16 P HA 0.028 nan 4.420 nan 0.000 0.267 16 P C -0.735 176.469 177.300 -0.161 0.000 1.209 16 P CA 0.457 63.384 63.100 -0.288 0.000 0.763 16 P CB 0.911 32.379 31.700 -0.388 0.000 0.816 17 K N 1.506 121.841 120.400 -0.108 0.000 2.358 17 K HA 0.375 4.695 4.320 -0.001 0.000 0.197 17 K C 1.007 177.584 176.600 -0.039 0.000 1.025 17 K CA 0.097 56.346 56.287 -0.064 0.000 1.104 17 K CB 0.688 33.167 32.500 -0.035 0.000 0.855 17 K HN 0.671 nan 8.250 nan 0.000 0.531 18 G N 0.017 108.779 108.800 -0.063 0.000 2.488 18 G HA2 0.178 4.138 3.960 -0.001 0.000 0.301 18 G HA3 0.178 4.138 3.960 -0.001 0.000 0.301 18 G C -0.303 174.563 174.900 -0.058 0.000 1.339 18 G CA -0.752 44.333 45.100 -0.025 0.000 0.803 18 G HN -0.036 nan 8.290 nan 0.000 0.482 19 L N 0.501 121.714 121.223 -0.016 0.000 2.046 19 L HA 0.116 4.456 4.340 -0.001 0.000 0.208 19 L C 2.657 179.424 176.870 -0.171 0.000 1.077 19 L CA 1.558 56.357 54.840 -0.067 0.000 0.747 19 L CB -0.515 41.558 42.059 0.024 0.000 0.896 19 L HN 0.568 nan 8.230 nan 0.000 0.432 20 I N -0.200 120.268 120.570 -0.170 0.000 2.208 20 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 20 I C 2.482 178.567 176.117 -0.053 0.000 1.097 20 I CA 1.577 62.827 61.300 -0.084 0.000 1.363 20 I CB -1.859 36.080 38.000 -0.102 0.000 1.051 20 I HN 0.429 nan 8.210 nan 0.000 0.413 21 G N 0.704 109.444 108.800 -0.100 0.000 2.418 21 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 21 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 21 G C 1.611 176.428 174.900 -0.137 0.000 1.158 21 G CA 0.434 45.469 45.100 -0.108 0.000 0.771 21 G HN 0.146 nan 8.290 nan 0.000 0.545 22 M N 0.333 119.839 119.600 -0.157 0.000 2.117 22 M HA 0.070 4.549 4.480 -0.001 0.000 0.262 22 M C 2.646 178.789 176.300 -0.262 0.000 1.065 22 M CA 0.979 56.175 55.300 -0.172 0.000 1.114 22 M CB -1.300 31.214 32.600 -0.142 0.000 1.361 22 M HN 0.191 nan 8.290 nan 0.000 0.408 23 L N -0.497 120.499 121.223 -0.378 0.000 2.093 23 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 23 L C 2.365 179.026 176.870 -0.350 0.000 1.085 23 L CA 1.004 55.403 54.840 -0.735 0.000 0.755 23 L CB -0.644 40.748 42.059 -1.112 0.000 0.904 23 L HN 0.371 nan 8.230 nan 0.000 0.435 24 E N 0.064 120.272 120.200 0.014 0.000 2.118 24 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 24 E C 1.920 178.559 176.600 0.064 0.000 0.992 24 E CA 1.059 57.548 56.400 0.148 0.000 0.804 24 E CB -0.154 29.581 29.700 0.058 0.000 0.741 24 E HN 0.415 nan 8.360 nan 0.000 0.458 25 N N 0.967 119.651 118.700 -0.027 0.000 2.025 25 N HA -0.155 4.584 4.740 -0.001 0.000 0.194 25 N C 2.051 177.586 175.510 0.041 0.000 1.044 25 N CA 2.220 55.268 53.050 -0.003 0.000 0.851 25 N CB 0.020 38.479 38.487 -0.046 0.000 1.036 25 N HN 0.161 nan 8.380 nan 0.000 0.422 26 V N -3.268 116.617 119.914 -0.049 0.000 2.788 26 V HA 0.078 4.198 4.120 -0.001 0.000 0.251 26 V C 1.708 177.887 176.094 0.143 0.000 1.068 26 V CA 0.761 63.062 62.300 0.003 0.000 1.090 26 V CB -0.693 31.062 31.823 -0.113 0.000 0.710 26 V HN 0.227 nan 8.190 nan 0.000 0.467 27 W N -0.616 120.638 121.300 -0.078 0.000 3.107 27 W HA 0.540 5.200 4.660 -0.001 0.000 0.293 27 W C 1.729 178.282 176.519 0.057 0.000 1.239 27 W CA 0.201 57.464 57.345 -0.136 0.000 1.653 27 W CB 0.332 29.644 29.460 -0.246 0.000 1.068 27 W HN 0.166 nan 8.180 nan 0.000 0.615 28 V N -1.005 119.108 119.914 0.332 0.000 3.914 28 V HA -0.071 4.048 4.120 -0.001 0.000 0.187 28 V C 2.202 178.435 176.094 0.231 0.000 1.258 28 V CA 1.317 63.792 62.300 0.292 0.000 1.298 28 V CB -0.263 31.719 31.823 0.266 0.000 1.453 28 V HN -0.061 nan 8.190 nan 0.000 0.553 29 S N 1.130 116.935 115.700 0.175 0.000 2.368 29 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 29 S C 1.122 175.809 174.600 0.145 0.000 1.030 29 S CA 1.873 60.153 58.200 0.134 0.000 0.999 29 S CB -0.441 62.815 63.200 0.093 0.000 0.844 29 S HN 0.589 nan 8.310 nan 0.000 0.459 30 N N 1.359 120.163 118.700 0.173 0.000 2.453 30 N HA 0.237 4.977 4.740 -0.001 0.000 0.270 30 N C -0.900 174.765 175.510 0.258 0.000 1.195 30 N CA 0.023 53.182 53.050 0.182 0.000 0.902 30 N CB 0.452 39.038 38.487 0.164 0.000 1.186 30 N HN 0.619 nan 8.380 nan 0.000 0.510 31 H N -0.766 118.383 119.070 0.132 0.000 2.806 31 H HA 0.355 4.910 4.556 -0.001 0.000 0.367 31 H C -1.016 174.391 175.328 0.132 0.000 1.136 31 H CA -0.201 55.931 56.048 0.140 0.000 1.178 31 H CB 1.298 31.154 29.762 0.157 0.000 1.718 31 H HN -0.216 nan 8.280 nan 0.000 0.540 32 T N 7.533 121.767 114.554 -0.533 0.000 2.743 32 T HA 0.287 4.637 4.350 -0.001 0.000 0.292 32 T C -2.594 171.774 174.700 -0.553 0.000 0.972 32 T CA -1.324 60.552 62.100 -0.373 0.000 0.967 32 T CB 0.948 69.710 68.868 -0.176 0.000 0.926 32 T HN 0.442 nan 8.240 nan 0.000 0.459 33 P HA 0.204 nan 4.420 nan 0.000 0.261 33 P C 1.068 178.361 177.300 -0.013 0.000 1.183 33 P CA 0.904 64.037 63.100 0.055 0.000 0.761 33 P CB 0.346 32.108 31.700 0.104 0.000 0.785 34 G N 2.125 110.883 108.800 -0.069 0.000 2.217 34 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.246 34 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.246 34 G C 0.177 174.960 174.900 -0.193 0.000 0.990 34 G CA -0.170 44.728 45.100 -0.338 0.000 0.627 34 G HN 0.610 nan 8.290 nan 0.000 0.522 35 E N 0.833 121.041 120.200 0.013 0.000 2.105 35 E HA 0.482 4.831 4.350 -0.001 0.000 0.285 35 E C 1.271 178.059 176.600 0.314 0.000 1.055 35 E CA 0.692 57.155 56.400 0.105 0.000 0.843 35 E CB -0.133 29.596 29.700 0.048 0.000 1.067 35 E HN 1.571 nan 8.360 nan 0.000 0.398 36 G N 3.579 112.488 108.800 0.182 0.000 2.512 36 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.254 36 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.254 36 G C -0.366 174.664 174.900 0.216 0.000 1.199 36 G CA -0.088 45.123 45.100 0.185 0.000 0.941 36 G HN 0.606 nan 8.290 nan 0.000 0.569 37 T N 0.951 115.557 114.554 0.086 0.000 2.886 37 T HA 0.632 4.982 4.350 -0.001 0.000 0.292 37 T C 0.048 174.447 174.700 -0.502 0.000 1.012 37 T CA -0.522 61.459 62.100 -0.199 0.000 0.982 37 T CB 1.471 70.111 68.868 -0.381 0.000 1.018 37 T HN 0.643 nan 8.240 nan 0.000 0.451 38 L N 2.979 123.769 121.223 -0.722 0.000 2.322 38 L HA 0.596 4.935 4.340 -0.001 0.000 0.279 38 L C -1.095 175.227 176.870 -0.914 0.000 1.036 38 L CA -0.981 53.386 54.840 -0.788 0.000 0.807 38 L CB 0.842 42.297 42.059 -1.005 0.000 1.226 38 L HN 0.652 nan 8.230 nan 0.000 0.433 39 Y N 3.266 123.278 120.300 -0.480 0.000 2.409 39 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 39 Y C -0.421 175.380 175.900 -0.165 0.000 0.973 39 Y CA -0.946 56.845 58.100 -0.514 0.000 1.064 39 Y CB 2.203 39.964 38.460 -1.164 0.000 1.207 39 Y HN 0.310 nan 8.280 nan 0.000 0.452 40 L N 5.148 126.379 121.223 0.014 0.000 2.482 40 L HA 0.688 5.028 4.340 -0.001 0.000 0.269 40 L C -1.917 174.936 176.870 -0.028 0.000 0.967 40 L CA -1.107 53.780 54.840 0.080 0.000 0.851 40 L CB 1.084 43.101 42.059 -0.071 0.000 1.242 40 L HN 0.590 nan 8.230 nan 0.000 0.404 41 I N 3.876 124.379 120.570 -0.112 0.000 2.447 41 I HA 0.622 4.791 4.170 -0.001 0.000 0.287 41 I C -0.436 175.600 176.117 -0.135 0.000 1.023 41 I CA -0.414 60.854 61.300 -0.053 0.000 1.083 41 I CB 1.978 40.004 38.000 0.043 0.000 1.245 41 I HN 0.725 nan 8.210 nan 0.000 0.434 42 S N 3.085 118.779 115.700 -0.011 0.000 2.603 42 S HA 0.449 4.919 4.470 -0.001 0.000 0.274 42 S C 0.773 175.435 174.600 0.104 0.000 1.168 42 S CA -0.211 58.032 58.200 0.072 0.000 0.963 42 S CB 1.570 64.908 63.200 0.231 0.000 1.078 42 S HN 0.856 nan 8.310 nan 0.000 0.477 43 G N 3.172 112.035 108.800 0.104 0.000 2.440 43 G HA2 0.019 3.979 3.960 -0.001 0.000 0.218 43 G HA3 0.019 3.979 3.960 -0.001 0.000 0.218 43 G C 0.068 174.972 174.900 0.006 0.000 1.154 43 G CA 1.084 46.218 45.100 0.056 0.000 0.767 43 G HN 0.518 nan 8.290 nan 0.000 0.552 44 F N 0.054 120.050 119.950 0.076 0.000 2.507 44 F HA 0.625 5.152 4.527 -0.001 0.000 0.327 44 F C 0.245 176.175 175.800 0.216 0.000 1.068 44 F CA -1.131 56.952 58.000 0.138 0.000 0.965 44 F CB 2.494 41.556 39.000 0.105 0.000 1.192 44 F HN 0.090 nan 8.300 nan 0.000 0.476 45 S N 1.642 117.601 115.700 0.431 0.000 2.535 45 S HA 0.736 5.205 4.470 -0.001 0.000 0.272 45 S C -1.540 173.279 174.600 0.365 0.000 1.149 45 S CA -0.886 57.565 58.200 0.419 0.000 0.888 45 S CB 2.198 65.654 63.200 0.427 0.000 1.110 45 S HN 0.763 nan 8.310 nan 0.000 0.463 46 N N 0.548 119.432 118.700 0.308 0.000 2.774 46 N HA 0.349 5.088 4.740 -0.001 0.000 0.264 46 N C 0.026 175.676 175.510 0.233 0.000 1.415 46 N CA -1.128 52.079 53.050 0.261 0.000 0.815 46 N CB 0.062 38.720 38.487 0.285 0.000 1.514 46 N HN 0.534 nan 8.380 nan 0.000 0.523 47 Y N 0.653 121.042 120.300 0.149 0.000 2.181 47 Y HA -0.044 4.506 4.550 -0.001 0.000 0.288 47 Y C 1.260 177.231 175.900 0.119 0.000 1.146 47 Y CA 2.036 60.253 58.100 0.195 0.000 1.164 47 Y CB -0.184 38.372 38.460 0.160 0.000 0.982 47 Y HN 0.562 nan 8.280 nan 0.000 0.515 48 N N -0.092 118.724 118.700 0.193 0.000 2.459 48 N HA -0.071 4.668 4.740 -0.001 0.000 0.181 48 N C 1.882 177.229 175.510 -0.272 0.000 1.046 48 N CA 1.047 54.120 53.050 0.039 0.000 0.904 48 N CB -0.789 37.824 38.487 0.209 0.000 0.964 48 N HN 0.515 nan 8.380 nan 0.000 0.444 49 G N -0.396 108.213 108.800 -0.317 0.000 2.470 49 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.220 49 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.220 49 G C 1.269 175.417 174.900 -1.253 0.000 1.121 49 G CA 0.943 45.652 45.100 -0.651 0.000 0.766 49 G HN 0.433 nan 8.290 nan 0.000 0.553 50 G N -0.076 108.103 108.800 -1.035 0.000 2.944 50 G HA2 0.164 4.123 3.960 -0.001 0.000 0.220 50 G HA3 0.164 4.123 3.960 -0.001 0.000 0.220 50 G C 1.652 175.552 174.900 -1.665 0.000 1.100 50 G CA 0.862 45.214 45.100 -1.246 0.000 0.780 50 G HN 0.505 nan 8.290 nan 0.000 0.539 51 V N -0.148 119.027 119.914 -1.230 0.000 2.469 51 V HA -0.107 4.013 4.120 -0.001 0.000 0.251 51 V C 2.506 178.195 176.094 -0.675 0.000 1.064 51 V CA 2.048 63.717 62.300 -1.052 0.000 1.066 51 V CB -0.564 30.788 31.823 -0.786 0.000 0.667 51 V HN 0.256 nan 8.190 nan 0.000 0.461 52 R N 0.412 120.490 120.500 -0.703 0.000 2.189 52 R HA 0.051 4.391 4.340 -0.001 0.000 0.223 52 R C 1.478 177.224 176.300 -0.924 0.000 1.092 52 R CA 1.800 57.506 56.100 -0.656 0.000 0.989 52 R CB -0.608 29.046 30.300 -1.077 0.000 0.876 52 R HN 0.619 nan 8.270 nan 0.000 0.457 53 F N -2.864 116.788 119.950 -0.497 0.000 2.817 53 F HA 0.227 4.753 4.527 -0.001 0.000 0.333 53 F C 0.828 176.140 175.800 -0.814 0.000 1.085 53 F CA -0.610 57.018 58.000 -0.619 0.000 1.170 53 F CB 0.225 38.847 39.000 -0.631 0.000 1.066 53 F HN -0.100 nan 8.300 nan 0.000 0.564 54 Y N 1.117 121.258 120.300 -0.265 0.000 2.151 54 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 54 Y C 2.243 178.151 175.900 0.013 0.000 1.166 54 Y CA 0.940 58.988 58.100 -0.086 0.000 1.163 54 Y CB -0.170 38.313 38.460 0.037 0.000 0.974 54 Y HN -0.027 nan 8.280 nan 0.000 0.511 55 E N -0.289 120.035 120.200 0.206 0.000 2.106 55 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 55 E C 2.176 178.858 176.600 0.137 0.000 0.984 55 E CA 1.479 57.994 56.400 0.192 0.000 0.806 55 E CB -0.781 29.039 29.700 0.200 0.000 0.750 55 E HN 0.438 nan 8.360 nan 0.000 0.458 56 T N 1.390 115.985 114.554 0.068 0.000 2.665 56 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 56 T C 1.827 176.602 174.700 0.126 0.000 1.035 56 T CA 1.388 63.535 62.100 0.078 0.000 1.151 56 T CB -0.521 68.388 68.868 0.069 0.000 0.862 56 T HN 0.205 nan 8.240 nan 0.000 0.438 57 F N 1.153 121.131 119.950 0.046 0.000 2.146 57 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 57 F C 2.993 178.840 175.800 0.078 0.000 1.096 57 F CA 0.600 58.588 58.000 -0.021 0.000 1.275 57 F CB -0.804 38.171 39.000 -0.041 0.000 1.008 57 F HN 0.103 nan 8.300 nan 0.000 0.480 58 T N -0.432 114.297 114.554 0.291 0.000 2.684 58 T HA -0.256 4.094 4.350 -0.001 0.000 0.267 58 T C 1.731 176.526 174.700 0.158 0.000 1.036 58 T CA 1.668 63.887 62.100 0.198 0.000 1.148 58 T CB -0.350 68.624 68.868 0.177 0.000 0.863 58 T HN 0.319 nan 8.240 nan 0.000 0.436 59 E N -0.243 120.057 120.200 0.166 0.000 2.077 59 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 59 E C 2.083 178.775 176.600 0.153 0.000 0.989 59 E CA 1.261 57.745 56.400 0.139 0.000 0.800 59 E CB -0.101 29.686 29.700 0.145 0.000 0.746 59 E HN 0.640 nan 8.360 nan 0.000 0.452 60 H N 0.106 119.241 119.070 0.110 0.000 2.353 60 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 60 H C 1.926 177.287 175.328 0.056 0.000 1.090 60 H CA 2.118 58.228 56.048 0.105 0.000 1.327 60 H CB -0.082 29.756 29.762 0.128 0.000 1.383 60 H HN 0.179 nan 8.280 nan 0.000 0.508 61 I N 0.131 120.741 120.570 0.068 0.000 2.252 61 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 61 I C 1.786 177.880 176.117 -0.039 0.000 1.102 61 I CA 0.980 62.266 61.300 -0.022 0.000 1.385 61 I CB -0.246 37.777 38.000 0.038 0.000 1.064 61 I HN 0.322 nan 8.210 nan 0.000 0.414 62 N N 0.463 119.167 118.700 0.007 0.000 2.364 62 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 62 N C 1.396 176.893 175.510 -0.022 0.000 1.022 62 N CA 0.931 53.983 53.050 0.003 0.000 0.883 62 N CB -0.113 38.391 38.487 0.028 0.000 0.965 62 N HN 0.361 nan 8.380 nan 0.000 0.438 63 Q N -0.600 119.172 119.800 -0.047 0.000 2.246 63 Q HA 0.246 4.585 4.340 -0.001 0.000 0.202 63 Q C 0.572 176.508 176.000 -0.106 0.000 0.883 63 Q CA 0.010 55.776 55.803 -0.061 0.000 0.952 63 Q CB 0.370 29.078 28.738 -0.050 0.000 1.078 63 Q HN 0.392 nan 8.270 nan 0.000 0.493 64 G N 0.055 108.782 108.800 -0.122 0.000 2.132 64 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.234 64 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.234 64 G C 0.412 175.192 174.900 -0.200 0.000 0.989 64 G CA -0.093 44.932 45.100 -0.124 0.000 0.676 64 G HN 0.542 nan 8.290 nan 0.000 0.522 65 G N -0.903 107.657 108.800 -0.401 0.000 2.522 65 G HA2 0.692 4.651 3.960 -0.001 0.000 0.304 65 G HA3 0.692 4.651 3.960 -0.001 0.000 0.304 65 G C -0.043 174.712 174.900 -0.242 0.000 1.210 65 G CA -0.852 43.902 45.100 -0.577 0.000 0.960 65 G HN 0.449 nan 8.290 nan 0.000 0.497 66 R N -1.386 119.094 120.500 -0.033 0.000 2.732 66 R HA 0.601 4.941 4.340 -0.001 0.000 0.278 66 R C -1.245 175.008 176.300 -0.078 0.000 0.976 66 R CA -0.694 55.383 56.100 -0.039 0.000 0.963 66 R CB 2.490 32.738 30.300 -0.087 0.000 1.150 66 R HN 0.279 nan 8.270 nan 0.000 0.478 67 V N 3.888 123.678 119.914 -0.207 0.000 2.531 67 V HA 0.460 4.580 4.120 -0.001 0.000 0.301 67 V C -0.318 175.539 176.094 -0.395 0.000 1.034 67 V CA -0.665 61.363 62.300 -0.452 0.000 0.865 67 V CB 1.861 33.298 31.823 -0.644 0.000 0.995 67 V HN 0.609 nan 8.190 nan 0.000 0.424 68 I N 3.921 124.224 120.570 -0.446 0.000 2.362 68 I HA 0.767 4.936 4.170 -0.001 0.000 0.289 68 I C 0.171 176.183 176.117 -0.175 0.000 0.994 68 I CA -0.507 60.663 61.300 -0.217 0.000 1.158 68 I CB 1.863 39.793 38.000 -0.117 0.000 1.315 68 I HN 0.710 nan 8.210 nan 0.000 0.451 69 A N 8.022 130.783 122.820 -0.097 0.000 2.343 69 A HA 0.840 5.160 4.320 -0.001 0.000 0.316 69 A C -0.778 176.837 177.584 0.051 0.000 1.104 69 A CA -0.443 51.541 52.037 -0.088 0.000 0.768 69 A CB 0.912 19.807 19.000 -0.175 0.000 1.213 69 A HN 0.675 nan 8.150 nan 0.000 0.456 70 I N 3.330 123.939 120.570 0.065 0.000 2.418 70 I HA 0.436 4.605 4.170 -0.001 0.000 0.287 70 I C -0.841 175.316 176.117 0.066 0.000 1.008 70 I CA -0.228 61.138 61.300 0.110 0.000 1.104 70 I CB 1.492 39.567 38.000 0.125 0.000 1.264 70 I HN 0.511 nan 8.210 nan 0.000 0.438 71 L N 4.569 125.830 121.223 0.063 0.000 2.333 71 L HA 0.713 5.053 4.340 -0.001 0.000 0.263 71 L C 0.455 177.339 176.870 0.023 0.000 1.014 71 L CA -0.917 53.951 54.840 0.047 0.000 0.820 71 L CB 2.070 44.163 42.059 0.056 0.000 1.352 71 L HN 0.591 nan 8.230 nan 0.000 0.421 72 G N -0.363 108.430 108.800 -0.012 0.000 2.444 72 G HA2 0.580 4.539 3.960 -0.001 0.000 0.268 72 G HA3 0.580 4.539 3.960 -0.001 0.000 0.268 72 G C -0.385 174.479 174.900 -0.060 0.000 1.203 72 G CA -0.060 44.998 45.100 -0.071 0.000 0.835 72 G HN 0.790 nan 8.290 nan 0.000 0.543 73 G N -1.417 107.352 108.800 -0.053 0.000 2.660 73 G HA2 0.651 4.610 3.960 -0.001 0.000 0.294 73 G HA3 0.651 4.610 3.960 -0.001 0.000 0.294 73 G C -1.183 173.696 174.900 -0.034 0.000 1.369 73 G CA -0.101 44.982 45.100 -0.029 0.000 0.912 73 G HN 1.265 nan 8.290 nan 0.000 0.479 74 S N -1.106 114.585 115.700 -0.014 0.000 2.560 74 S HA 0.441 4.910 4.470 -0.001 0.000 0.283 74 S C 0.992 175.600 174.600 0.013 0.000 1.141 74 S CA 0.497 58.690 58.200 -0.013 0.000 0.902 74 S CB 1.150 64.324 63.200 -0.043 0.000 1.104 74 S HN 1.457 nan 8.310 nan 0.000 0.454 75 T N 0.631 115.192 114.554 0.012 0.000 3.035 75 T HA 0.039 4.389 4.350 -0.001 0.000 0.268 75 T C 1.340 176.055 174.700 0.025 0.000 1.109 75 T CA 1.401 63.515 62.100 0.024 0.000 1.119 75 T CB -0.367 68.510 68.868 0.016 0.000 0.900 75 T HN 0.930 nan 8.240 nan 0.000 0.503 76 S N -1.286 114.420 115.700 0.011 0.000 2.632 76 S HA 0.318 4.787 4.470 -0.001 0.000 0.237 76 S C 0.272 174.867 174.600 -0.008 0.000 1.037 76 S CA -0.758 57.446 58.200 0.006 0.000 1.009 76 S CB 0.099 63.302 63.200 0.006 0.000 0.974 76 S HN 0.575 nan 8.310 nan 0.000 0.544 77 Q N 1.052 120.838 119.800 -0.023 0.000 2.375 77 Q HA 0.479 4.819 4.340 -0.001 0.000 0.271 77 Q C -1.248 174.686 176.000 -0.109 0.000 1.074 77 Q CA -0.756 55.016 55.803 -0.052 0.000 0.808 77 Q CB 1.545 30.253 28.738 -0.049 0.000 1.327 77 Q HN 0.233 nan 8.270 nan 0.000 0.441 78 R N 3.905 124.272 120.500 -0.222 0.000 2.878 78 R HA 0.143 4.482 4.340 -0.001 0.000 0.239 78 R C 0.479 176.621 176.300 -0.264 0.000 1.515 78 R CA 0.147 55.874 56.100 -0.621 0.000 1.210 78 R CB -0.014 29.686 30.300 -1.000 0.000 1.209 78 R HN 0.579 nan 8.270 nan 0.000 0.610 79 L N -0.516 120.655 121.223 -0.087 0.000 2.115 79 L HA 0.130 4.470 4.340 -0.001 0.000 0.200 79 L C 0.463 177.454 176.870 0.202 0.000 1.094 79 L CA 0.795 55.488 54.840 -0.245 0.000 0.769 79 L CB -0.032 41.778 42.059 -0.415 0.000 0.931 79 L HN 0.239 nan 8.230 nan 0.000 0.455 80 S N -0.226 115.650 115.700 0.294 0.000 2.521 80 S HA 0.393 4.862 4.470 -0.001 0.000 0.295 80 S C -0.342 174.311 174.600 0.088 0.000 1.098 80 S CA -0.725 57.626 58.200 0.251 0.000 0.999 80 S CB 2.022 65.300 63.200 0.130 0.000 1.034 80 S HN 0.326 nan 8.310 nan 0.000 0.483 81 S N 1.983 117.587 115.700 -0.159 0.000 2.610 81 S HA 0.397 4.866 4.470 -0.001 0.000 0.273 81 S C 1.058 175.582 174.600 -0.127 0.000 1.274 81 S CA -0.767 57.096 58.200 -0.561 0.000 1.023 81 S CB 1.071 63.898 63.200 -0.622 0.000 0.962 81 S HN 0.775 nan 8.310 nan 0.000 0.523 82 R N 0.835 121.281 120.500 -0.090 0.000 2.091 82 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 82 R C 1.994 178.357 176.300 0.104 0.000 1.136 82 R CA 2.037 58.194 56.100 0.095 0.000 0.959 82 R CB -0.486 29.851 30.300 0.061 0.000 0.856 82 R HN 0.808 nan 8.270 nan 0.000 0.437 83 Q N -0.286 119.539 119.800 0.043 0.000 2.061 83 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 83 Q C 2.056 178.231 176.000 0.291 0.000 0.984 83 Q CA 1.752 57.626 55.803 0.119 0.000 0.846 83 Q CB -0.351 28.419 28.738 0.052 0.000 0.902 83 Q HN 0.209 nan 8.270 nan 0.000 0.421 84 V N -0.475 119.613 119.914 0.290 0.000 2.358 84 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 84 V C 1.871 178.108 176.094 0.239 0.000 1.047 84 V CA 1.332 63.827 62.300 0.324 0.000 1.035 84 V CB -0.130 31.896 31.823 0.339 0.000 0.658 84 V HN 0.241 nan 8.190 nan 0.000 0.452 85 V N 0.100 120.131 119.914 0.194 0.000 2.358 85 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 85 V C 2.439 178.641 176.094 0.180 0.000 1.047 85 V CA 2.410 64.804 62.300 0.156 0.000 1.035 85 V CB -0.723 31.170 31.823 0.117 0.000 0.658 85 V HN 0.634 nan 8.190 nan 0.000 0.452 86 E N -0.188 120.147 120.200 0.226 0.000 2.085 86 E HA -0.299 4.050 4.350 -0.001 0.000 0.194 86 E C 2.231 178.900 176.600 0.114 0.000 0.994 86 E CA 1.595 58.108 56.400 0.190 0.000 0.801 86 E CB -0.108 29.671 29.700 0.132 0.000 0.743 86 E HN 0.584 nan 8.360 nan 0.000 0.453 87 E N 0.967 121.223 120.200 0.094 0.000 2.047 87 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 87 E C 1.960 178.526 176.600 -0.057 0.000 0.987 87 E CA 0.908 57.285 56.400 -0.040 0.000 0.799 87 E CB -0.167 29.382 29.700 -0.251 0.000 0.752 87 E HN 0.177 nan 8.360 nan 0.000 0.449 88 L N -0.044 121.203 121.223 0.040 0.000 2.017 88 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 88 L C 2.549 179.450 176.870 0.052 0.000 1.073 88 L CA 1.037 55.939 54.840 0.104 0.000 0.745 88 L CB -0.459 41.673 42.059 0.122 0.000 0.894 88 L HN 0.221 nan 8.230 nan 0.000 0.432 89 L N -0.285 120.969 121.223 0.051 0.000 2.042 89 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 89 L C 2.281 179.178 176.870 0.046 0.000 1.076 89 L CA 1.628 56.494 54.840 0.042 0.000 0.749 89 L CB -0.659 41.450 42.059 0.083 0.000 0.893 89 L HN 0.389 nan 8.230 nan 0.000 0.432 90 N N -0.056 118.676 118.700 0.053 0.000 2.272 90 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 90 N C 1.767 177.306 175.510 0.048 0.000 1.014 90 N CA 0.897 53.974 53.050 0.045 0.000 0.870 90 N CB 0.167 38.678 38.487 0.039 0.000 0.975 90 N HN 0.070 nan 8.380 nan 0.000 0.433 91 R N -0.786 119.751 120.500 0.061 0.000 2.297 91 R HA 0.255 4.594 4.340 -0.001 0.000 0.197 91 R C 1.212 177.550 176.300 0.064 0.000 0.943 91 R CA 0.698 56.851 56.100 0.088 0.000 1.038 91 R CB -0.570 29.828 30.300 0.164 0.000 0.957 91 R HN 0.348 nan 8.270 nan 0.000 0.484 92 G N 0.205 109.024 108.800 0.032 0.000 2.159 92 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.227 92 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.227 92 G C 0.084 174.964 174.900 -0.033 0.000 0.986 92 G CA 0.051 45.153 45.100 0.004 0.000 0.651 92 G HN 0.120 nan 8.290 nan 0.000 0.523 93 V N 0.946 120.831 119.914 -0.048 0.000 2.637 93 V HA 0.294 4.413 4.120 -0.001 0.000 0.296 93 V C 0.772 176.793 176.094 -0.121 0.000 1.046 93 V CA 0.146 62.367 62.300 -0.132 0.000 1.066 93 V CB 1.329 33.041 31.823 -0.184 0.000 0.968 93 V HN 0.404 nan 8.190 nan 0.000 0.483 94 E N 3.199 123.314 120.200 -0.141 0.000 2.052 94 E HA 0.362 4.711 4.350 -0.001 0.000 0.283 94 E C -0.945 175.544 176.600 -0.185 0.000 1.071 94 E CA -0.272 56.043 56.400 -0.142 0.000 0.851 94 E CB 1.336 30.998 29.700 -0.064 0.000 1.066 94 E HN 0.475 nan 8.360 nan 0.000 0.396 95 V N 4.725 124.482 119.914 -0.262 0.000 2.435 95 V HA 0.231 4.350 4.120 -0.001 0.000 0.290 95 V C -0.137 175.717 176.094 -0.400 0.000 1.030 95 V CA -0.725 61.443 62.300 -0.220 0.000 0.881 95 V CB 1.122 32.859 31.823 -0.142 0.000 0.983 95 V HN 0.678 nan 8.190 nan 0.000 0.445 96 H N 4.847 123.897 119.070 -0.034 0.000 2.538 96 H HA 0.534 5.090 4.556 -0.001 0.000 0.353 96 H C -1.098 174.234 175.328 0.006 0.000 1.109 96 H CA -0.683 55.361 56.048 -0.005 0.000 1.192 96 H CB 2.487 32.264 29.762 0.024 0.000 1.555 96 H HN 0.339 nan 8.280 nan 0.000 0.518 97 I N 4.524 125.163 120.570 0.115 0.000 2.378 97 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 97 I C 0.490 176.694 176.117 0.146 0.000 0.992 97 I CA -0.516 60.835 61.300 0.086 0.000 1.154 97 I CB 1.449 39.454 38.000 0.008 0.000 1.315 97 I HN 0.429 nan 8.210 nan 0.000 0.448 98 I N 5.636 126.263 120.570 0.095 0.000 2.331 98 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 98 I C 0.171 176.318 176.117 0.050 0.000 0.998 98 I CA -0.384 60.962 61.300 0.077 0.000 1.267 98 I CB 1.114 39.101 38.000 -0.022 0.000 1.386 98 I HN 0.492 nan 8.210 nan 0.000 0.476 99 N N 7.471 126.244 118.700 0.123 0.000 2.511 99 N HA 0.424 5.163 4.740 -0.001 0.000 0.249 99 N C -1.008 174.559 175.510 0.095 0.000 0.971 99 N CA -0.484 52.637 53.050 0.119 0.000 0.938 99 N CB 0.879 39.495 38.487 0.215 0.000 1.131 99 N HN 0.590 nan 8.380 nan 0.000 0.505 100 R N 2.950 123.438 120.500 -0.021 0.000 2.584 100 R HA 0.273 4.613 4.340 -0.001 0.000 0.276 100 R C 0.510 176.770 176.300 -0.066 0.000 1.046 100 R CA -0.574 55.473 56.100 -0.089 0.000 0.906 100 R CB 1.089 31.206 30.300 -0.306 0.000 1.215 100 R HN 0.431 nan 8.270 nan 0.000 0.449 101 K N 1.214 121.593 120.400 -0.035 0.000 2.032 101 K HA -0.019 4.300 4.320 -0.001 0.000 0.209 101 K C 0.266 176.840 176.600 -0.043 0.000 1.048 101 K CA 1.157 57.430 56.287 -0.022 0.000 0.927 101 K CB 0.072 32.570 32.500 -0.004 0.000 0.712 101 K HN 0.256 nan 8.250 nan 0.000 0.441 102 R N 2.158 122.616 120.500 -0.069 0.000 2.210 102 R HA 0.157 4.497 4.340 -0.001 0.000 0.338 102 R C 0.200 176.427 176.300 -0.122 0.000 1.062 102 R CA -0.161 55.892 56.100 -0.079 0.000 0.902 102 R CB -0.108 30.146 30.300 -0.077 0.000 1.050 102 R HN 0.292 nan 8.270 nan 0.000 0.461 103 I N 0.025 120.549 120.570 -0.078 0.000 3.004 103 I HA 0.131 4.301 4.170 -0.001 0.000 0.287 103 I C 0.484 176.539 176.117 -0.103 0.000 1.144 103 I CA -0.876 60.370 61.300 -0.092 0.000 1.353 103 I CB 0.383 38.359 38.000 -0.041 0.000 1.417 103 I HN 0.257 nan 8.210 nan 0.000 0.602 104 L N 4.420 125.552 121.223 -0.152 0.000 2.654 104 L HA -0.021 4.319 4.340 -0.001 0.000 0.271 104 L C 0.657 177.550 176.870 0.037 0.000 1.169 104 L CA 0.993 55.769 54.840 -0.106 0.000 0.947 104 L CB -0.641 41.353 42.059 -0.109 0.000 1.232 104 L HN 0.710 nan 8.230 nan 0.000 0.486 105 H N 4.286 123.342 119.070 -0.024 0.000 3.170 105 H HA 0.386 4.942 4.556 -0.001 0.000 0.264 105 H C 0.379 175.747 175.328 0.066 0.000 1.113 105 H CA 0.340 56.421 56.048 0.055 0.000 1.194 105 H CB 0.806 30.596 29.762 0.046 0.000 1.553 105 H HN 0.751 nan 8.280 nan 0.000 0.538 106 A N 1.417 124.296 122.820 0.098 0.000 2.386 106 A HA 0.380 4.700 4.320 -0.001 0.000 0.248 106 A C -0.400 177.179 177.584 -0.008 0.000 1.082 106 A CA -0.006 52.063 52.037 0.053 0.000 0.789 106 A CB 0.276 19.306 19.000 0.049 0.000 1.025 106 A HN 0.366 nan 8.150 nan 0.000 0.490 107 K N 0.802 121.178 120.400 -0.040 0.000 2.640 107 K HA 0.609 4.929 4.320 -0.001 0.000 0.245 107 K C -1.735 174.708 176.600 -0.263 0.000 0.962 107 K CA 0.098 56.306 56.287 -0.132 0.000 0.896 107 K CB 1.485 34.007 32.500 0.037 0.000 1.147 107 K HN 0.416 nan 8.250 nan 0.000 0.445 108 L N 2.778 123.671 121.223 -0.551 0.000 2.434 108 L HA 0.619 4.958 4.340 -0.001 0.000 0.260 108 L C -1.299 175.264 176.870 -0.512 0.000 0.983 108 L CA -0.661 54.001 54.840 -0.296 0.000 0.820 108 L CB 1.333 43.415 42.059 0.038 0.000 1.361 108 L HN 0.473 nan 8.230 nan 0.000 0.410 109 Y N 0.169 120.656 120.300 0.311 0.000 2.552 109 Y HA 0.834 5.384 4.550 -0.001 0.000 0.337 109 Y C 0.479 176.531 175.900 0.252 0.000 1.094 109 Y CA -0.583 57.632 58.100 0.191 0.000 1.028 109 Y CB 2.607 40.960 38.460 -0.178 0.000 1.321 109 Y HN 0.750 nan 8.280 nan 0.000 0.456 110 G N 0.196 109.180 108.800 0.307 0.000 2.367 110 G HA2 0.477 4.437 3.960 -0.001 0.000 0.272 110 G HA3 0.477 4.437 3.960 -0.001 0.000 0.272 110 G C -1.279 173.711 174.900 0.151 0.000 1.271 110 G CA -0.265 45.010 45.100 0.291 0.000 0.893 110 G HN 0.969 nan 8.290 nan 0.000 0.485 111 T N -2.678 111.986 114.554 0.184 0.000 2.894 111 T HA 0.742 5.091 4.350 -0.001 0.000 0.309 111 T C -0.961 173.881 174.700 0.237 0.000 1.208 111 T CA 0.054 62.203 62.100 0.082 0.000 1.016 111 T CB 1.826 70.744 68.868 0.083 0.000 1.192 111 T HN 1.614 nan 8.240 nan 0.000 0.491 112 S N 1.845 117.678 115.700 0.221 0.000 2.707 112 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 112 S C -0.718 174.028 174.600 0.242 0.000 1.116 112 S CA -0.646 57.747 58.200 0.322 0.000 1.078 112 S CB -0.149 63.298 63.200 0.412 0.000 0.997 112 S HN 1.026 nan 8.310 nan 0.000 0.477 113 N N 3.760 122.605 118.700 0.242 0.000 3.550 113 N HA 0.437 5.176 4.740 -0.001 0.000 0.345 113 N C 0.302 175.917 175.510 0.175 0.000 1.647 113 N CA -0.689 52.497 53.050 0.227 0.000 0.737 113 N CB -0.277 38.392 38.487 0.304 0.000 2.178 113 N HN 0.289 nan 8.380 nan 0.000 0.638 114 N N -0.319 118.469 118.700 0.146 0.000 2.188 114 N HA 0.083 4.823 4.740 -0.001 0.000 0.184 114 N C 1.467 177.043 175.510 0.111 0.000 1.018 114 N CA 0.780 53.896 53.050 0.110 0.000 0.858 114 N CB -0.374 38.163 38.487 0.084 0.000 0.989 114 N HN 0.460 nan 8.380 nan 0.000 0.426 115 L N -0.471 120.828 121.223 0.126 0.000 2.275 115 L HA 0.036 4.375 4.340 -0.001 0.000 0.215 115 L C 1.401 178.348 176.870 0.128 0.000 1.119 115 L CA 0.755 55.666 54.840 0.120 0.000 0.790 115 L CB -0.632 41.504 42.059 0.128 0.000 0.919 115 L HN 0.280 nan 8.230 nan 0.000 0.443 116 G N -0.382 108.512 108.800 0.156 0.000 2.255 116 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.216 116 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.216 116 G C -1.277 173.764 174.900 0.236 0.000 1.307 116 G CA -0.793 44.409 45.100 0.169 0.000 1.162 116 G HN 0.004 nan 8.290 nan 0.000 0.494 117 E N 0.672 121.031 120.200 0.265 0.000 2.166 117 E HA 0.597 4.947 4.350 -0.001 0.000 0.275 117 E C -0.089 176.717 176.600 0.344 0.000 0.941 117 E CA -0.161 56.481 56.400 0.404 0.000 0.784 117 E CB 1.693 31.665 29.700 0.452 0.000 1.115 117 E HN 0.992 nan 8.360 nan 0.000 0.399 118 S N 2.260 118.212 115.700 0.420 0.000 2.536 118 S HA 0.740 5.209 4.470 -0.001 0.000 0.298 118 S C -0.747 174.084 174.600 0.386 0.000 1.083 118 S CA -0.938 57.440 58.200 0.295 0.000 0.995 118 S CB 1.487 64.822 63.200 0.226 0.000 1.058 118 S HN 0.306 nan 8.310 nan 0.000 0.488 119 L N 2.443 123.755 121.223 0.149 0.000 2.470 119 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 119 L C -1.724 175.156 176.870 0.017 0.000 0.964 119 L CA -0.475 54.389 54.840 0.041 0.000 0.839 119 L CB 1.985 43.726 42.059 -0.531 0.000 1.276 119 L HN 0.662 nan 8.230 nan 0.000 0.403 120 V N 5.676 125.651 119.914 0.100 0.000 2.384 120 V HA 0.593 4.712 4.120 -0.001 0.000 0.287 120 V C -0.396 175.754 176.094 0.093 0.000 1.020 120 V CA -0.633 61.713 62.300 0.077 0.000 0.850 120 V CB 1.783 33.649 31.823 0.072 0.000 0.987 120 V HN 0.548 nan 8.190 nan 0.000 0.436 121 V N 4.130 124.065 119.914 0.034 0.000 2.435 121 V HA 0.721 4.841 4.120 -0.001 0.000 0.290 121 V C 0.084 176.220 176.094 0.070 0.000 1.030 121 V CA -0.005 62.310 62.300 0.025 0.000 0.881 121 V CB 1.844 33.651 31.823 -0.028 0.000 0.983 121 V HN 0.902 nan 8.190 nan 0.000 0.445 122 S N 1.962 117.718 115.700 0.094 0.000 2.618 122 S HA 0.416 4.885 4.470 -0.001 0.000 0.277 122 S C 0.965 175.608 174.600 0.072 0.000 1.138 122 S CA 0.136 58.394 58.200 0.096 0.000 0.844 122 S CB 2.160 65.468 63.200 0.180 0.000 1.127 122 S HN 0.933 nan 8.310 nan 0.000 0.474 123 S N 1.216 116.937 115.700 0.034 0.000 2.489 123 S HA 0.210 4.680 4.470 -0.001 0.000 0.228 123 S C 0.965 175.573 174.600 0.014 0.000 0.995 123 S CA 0.317 58.526 58.200 0.014 0.000 0.934 123 S CB -0.547 62.642 63.200 -0.017 0.000 0.771 123 S HN 0.973 nan 8.310 nan 0.000 0.522 124 G N 2.178 111.013 108.800 0.059 0.000 2.333 124 G HA2 0.387 4.346 3.960 -0.001 0.000 0.290 124 G HA3 0.387 4.346 3.960 -0.001 0.000 0.290 124 G C -0.250 174.777 174.900 0.212 0.000 1.150 124 G CA -0.665 44.490 45.100 0.091 0.000 0.895 124 G HN 0.227 nan 8.290 nan 0.000 0.444 125 N N 0.914 119.711 118.700 0.163 0.000 2.354 125 N HA 0.021 4.760 4.740 -0.001 0.000 0.246 125 N C -0.271 175.443 175.510 0.339 0.000 1.285 125 N CA -0.136 53.077 53.050 0.272 0.000 0.925 125 N CB 1.025 39.635 38.487 0.204 0.000 1.174 125 N HN 0.410 nan 8.380 nan 0.000 0.478 126 F N 1.230 121.341 119.950 0.269 0.000 2.666 126 F HA 0.051 4.578 4.527 -0.001 0.000 0.362 126 F C 0.499 176.384 175.800 0.142 0.000 1.190 126 F CA -0.203 57.922 58.000 0.208 0.000 1.328 126 F CB -0.438 38.747 39.000 0.308 0.000 1.682 126 F HN 0.280 nan 8.300 nan 0.000 0.623 127 T N -2.405 112.161 114.554 0.020 0.000 2.883 127 T HA 0.477 4.826 4.350 -0.001 0.000 0.296 127 T C 1.162 175.815 174.700 -0.079 0.000 1.117 127 T CA -0.386 61.723 62.100 0.015 0.000 1.006 127 T CB 1.195 70.132 68.868 0.115 0.000 1.191 127 T HN 0.120 nan 8.240 nan 0.000 0.508 128 G N 1.075 109.864 108.800 -0.019 0.000 2.553 128 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.218 128 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.218 128 G C -0.960 173.959 174.900 0.031 0.000 1.195 128 G CA 1.239 46.354 45.100 0.025 0.000 0.779 128 G HN 0.661 nan 8.290 nan 0.000 0.577 129 P HA -0.013 nan 4.420 nan 0.000 0.217 129 P C 2.084 179.404 177.300 0.033 0.000 1.150 129 P CA 1.693 64.800 63.100 0.013 0.000 0.832 129 P CB -0.442 31.249 31.700 -0.015 0.000 0.787 130 G N -0.765 108.049 108.800 0.023 0.000 2.432 130 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 130 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 130 G C 1.317 176.287 174.900 0.118 0.000 1.135 130 G CA 0.718 45.854 45.100 0.060 0.000 0.767 130 G HN 0.140 nan 8.290 nan 0.000 0.550 131 M N 1.113 120.703 119.600 -0.017 0.000 2.556 131 M HA 0.156 4.635 4.480 -0.001 0.000 0.245 131 M C 1.973 178.227 176.300 -0.075 0.000 1.128 131 M CA 0.789 56.008 55.300 -0.136 0.000 1.069 131 M CB -0.034 32.308 32.600 -0.430 0.000 1.469 131 M HN 0.416 nan 8.290 nan 0.000 0.494 132 S N -0.802 114.931 115.700 0.055 0.000 3.248 132 S HA 0.206 4.676 4.470 -0.001 0.000 0.173 132 S C 1.423 176.078 174.600 0.093 0.000 0.749 132 S CA -0.377 57.867 58.200 0.073 0.000 0.898 132 S CB 0.583 63.849 63.200 0.111 0.000 1.027 132 S HN 0.189 nan 8.310 nan 0.000 0.781 133 Q N 1.371 121.198 119.800 0.045 0.000 2.352 133 Q HA 0.381 4.721 4.340 -0.001 0.000 0.212 133 Q C -0.471 175.548 176.000 0.032 0.000 0.888 133 Q CA -0.065 55.745 55.803 0.012 0.000 0.934 133 Q CB -0.272 28.374 28.738 -0.153 0.000 1.093 133 Q HN 0.419 nan 8.270 nan 0.000 0.523 134 N N 1.214 119.936 118.700 0.037 0.000 2.395 134 N HA -0.009 4.730 4.740 -0.001 0.000 0.246 134 N C -0.091 175.404 175.510 -0.026 0.000 1.246 134 N CA 0.407 53.453 53.050 -0.007 0.000 0.879 134 N CB 0.495 38.965 38.487 -0.029 0.000 1.098 134 N HN 0.105 nan 8.380 nan 0.000 0.444 135 I N 2.206 122.739 120.570 -0.062 0.000 2.406 135 I HA 0.041 4.210 4.170 -0.001 0.000 0.293 135 I C 0.403 176.402 176.117 -0.196 0.000 1.101 135 I CA 0.204 61.444 61.300 -0.101 0.000 1.334 135 I CB 0.136 38.109 38.000 -0.045 0.000 1.421 135 I HN 0.146 nan 8.210 nan 0.000 0.513 136 E N 5.651 125.589 120.200 -0.436 0.000 2.266 136 E HA 0.684 5.033 4.350 -0.001 0.000 0.268 136 E C -0.908 175.442 176.600 -0.416 0.000 0.879 136 E CA -0.907 55.210 56.400 -0.471 0.000 0.762 136 E CB 2.565 31.862 29.700 -0.671 0.000 1.199 136 E HN 0.551 nan 8.360 nan 0.000 0.422 137 A N 1.518 124.208 122.820 -0.217 0.000 2.324 137 A HA 0.711 5.031 4.320 -0.001 0.000 0.330 137 A C -0.474 176.987 177.584 -0.205 0.000 1.165 137 A CA -0.492 51.416 52.037 -0.215 0.000 0.813 137 A CB 0.859 19.881 19.000 0.038 0.000 1.197 137 A HN 0.449 nan 8.150 nan 0.000 0.484 138 S N 0.485 115.965 115.700 -0.366 0.000 2.540 138 S HA 0.643 5.112 4.470 -0.001 0.000 0.275 138 S C -1.424 173.085 174.600 -0.153 0.000 1.123 138 S CA -0.435 57.663 58.200 -0.169 0.000 0.907 138 S CB 1.539 64.679 63.200 -0.100 0.000 1.081 138 S HN 0.900 nan 8.310 nan 0.000 0.476 139 L N 3.188 124.428 121.223 0.028 0.000 2.406 139 L HA 0.670 5.010 4.340 -0.001 0.000 0.272 139 L C -1.461 175.456 176.870 0.079 0.000 0.980 139 L CA -0.558 54.359 54.840 0.130 0.000 0.831 139 L CB 1.358 43.532 42.059 0.193 0.000 1.253 139 L HN 0.766 nan 8.230 nan 0.000 0.406 140 L N 5.764 127.054 121.223 0.110 0.000 2.322 140 L HA 0.620 4.959 4.340 -0.001 0.000 0.281 140 L C -1.476 175.435 176.870 0.069 0.000 1.014 140 L CA -0.566 54.332 54.840 0.097 0.000 0.815 140 L CB 1.312 43.473 42.059 0.171 0.000 1.247 140 L HN 0.627 nan 8.230 nan 0.000 0.421 141 L N 4.079 125.312 121.223 0.017 0.000 2.322 141 L HA 0.403 4.743 4.340 -0.001 0.000 0.281 141 L C -0.517 176.364 176.870 0.017 0.000 1.014 141 L CA -1.005 53.824 54.840 -0.018 0.000 0.815 141 L CB 1.803 43.815 42.059 -0.078 0.000 1.247 141 L HN 0.656 nan 8.230 nan 0.000 0.421 142 D N 1.149 121.557 120.400 0.012 0.000 2.447 142 D HA 0.042 4.681 4.640 -0.001 0.000 0.265 142 D C 0.547 176.882 176.300 0.059 0.000 1.250 142 D CA -0.371 53.658 54.000 0.048 0.000 1.046 142 D CB 0.527 41.342 40.800 0.026 0.000 1.095 142 D HN 0.450 nan 8.370 nan 0.000 0.555 143 N N -0.816 117.934 118.700 0.083 0.000 2.188 143 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 143 N C 1.150 176.703 175.510 0.072 0.000 1.018 143 N CA 0.699 53.807 53.050 0.098 0.000 0.858 143 N CB -0.120 38.431 38.487 0.107 0.000 0.989 143 N HN 0.321 nan 8.380 nan 0.000 0.426 144 N N 0.177 118.906 118.700 0.048 0.000 2.142 144 N HA -0.067 4.673 4.740 -0.001 0.000 0.186 144 N C 1.629 177.154 175.510 0.024 0.000 1.023 144 N CA 1.214 54.283 53.050 0.033 0.000 0.852 144 N CB -0.633 37.865 38.487 0.019 0.000 0.998 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 T N 0.158 114.719 114.554 0.012 0.000 2.737 145 T HA -0.119 4.230 4.350 -0.001 0.000 0.265 145 T C 2.104 176.810 174.700 0.009 0.000 1.038 145 T CA 1.990 64.088 62.100 -0.003 0.000 1.144 145 T CB -0.705 68.148 68.868 -0.025 0.000 0.866 145 T HN 0.527 nan 8.240 nan 0.000 0.434 146 T N 0.758 115.327 114.554 0.025 0.000 2.746 146 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 146 T C 2.001 176.759 174.700 0.096 0.000 1.039 146 T CA 1.351 63.490 62.100 0.065 0.000 1.142 146 T CB -0.460 68.479 68.868 0.118 0.000 0.866 146 T HN 0.372 nan 8.240 nan 0.000 0.444 147 Q N 0.835 120.682 119.800 0.078 0.000 2.020 147 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 147 Q C 2.624 178.648 176.000 0.041 0.000 0.982 147 Q CA 1.828 57.668 55.803 0.061 0.000 0.838 147 Q CB -0.307 28.464 28.738 0.055 0.000 0.899 147 Q HN 0.600 nan 8.270 nan 0.000 0.423 148 S N 1.124 116.842 115.700 0.030 0.000 2.359 148 S HA -0.207 4.263 4.470 -0.001 0.000 0.224 148 S C 1.888 176.498 174.600 0.016 0.000 1.035 148 S CA 1.821 60.032 58.200 0.018 0.000 1.018 148 S CB -0.348 62.858 63.200 0.009 0.000 0.876 148 S HN 0.620 nan 8.310 nan 0.000 0.448 149 M N 0.160 119.773 119.600 0.021 0.000 2.562 149 M HA 0.279 4.758 4.480 -0.001 0.000 0.257 149 M C 1.251 177.570 176.300 0.032 0.000 1.099 149 M CA 1.263 56.575 55.300 0.020 0.000 1.099 149 M CB -0.343 32.265 32.600 0.014 0.000 1.427 149 M HN 0.311 nan 8.290 nan 0.000 0.489 150 G N 1.726 110.549 108.800 0.040 0.000 2.132 150 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.228 150 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.228 150 G C -0.314 174.596 174.900 0.016 0.000 1.000 150 G CA -0.007 45.105 45.100 0.020 0.000 0.693 150 G HN 0.646 nan 8.290 nan 0.000 0.515 151 F N 2.070 121.962 119.950 -0.095 0.000 2.456 151 F HA 0.640 5.167 4.527 -0.001 0.000 0.358 151 F C 0.432 176.137 175.800 -0.159 0.000 1.095 151 F CA -0.127 57.776 58.000 -0.161 0.000 1.216 151 F CB 1.560 40.432 39.000 -0.213 0.000 1.125 151 F HN 0.279 nan 8.300 nan 0.000 0.549 152 S N 5.957 120.999 115.700 -1.096 0.000 2.647 152 S HA 0.224 4.694 4.470 -0.001 0.000 0.300 152 S C 0.223 174.207 174.600 -1.027 0.000 1.129 152 S CA -0.788 56.938 58.200 -0.791 0.000 1.029 152 S CB 0.327 63.316 63.200 -0.352 0.000 1.007 152 S HN 0.867 nan 8.310 nan 0.000 0.484 153 W N 3.828 124.707 121.300 -0.702 0.000 2.335 153 W HA -0.109 4.550 4.660 -0.001 0.000 0.311 153 W C 2.363 178.584 176.519 -0.496 0.000 1.213 153 W CA 1.636 58.597 57.345 -0.640 0.000 1.274 153 W CB -0.316 28.700 29.460 -0.741 0.000 1.148 153 W HN 0.791 nan 8.180 nan 0.000 0.498 154 N N 0.122 118.792 118.700 -0.050 0.000 2.188 154 N HA -0.177 4.563 4.740 -0.001 0.000 0.184 154 N C 1.174 176.633 175.510 -0.086 0.000 1.018 154 N CA 1.913 54.956 53.050 -0.012 0.000 0.858 154 N CB -0.358 38.159 38.487 0.050 0.000 0.989 154 N HN -0.064 nan 8.380 nan 0.000 0.426 155 D N -0.128 120.175 120.400 -0.161 0.000 2.117 155 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 155 D C 1.852 178.043 176.300 -0.181 0.000 0.982 155 D CA 0.729 54.629 54.000 -0.167 0.000 0.828 155 D CB -0.257 40.421 40.800 -0.202 0.000 0.967 155 D HN 0.405 nan 8.370 nan 0.000 0.464 156 M N 0.141 119.587 119.600 -0.256 0.000 2.077 156 M HA -0.145 4.335 4.480 -0.001 0.000 0.261 156 M C 1.739 177.977 176.300 -0.104 0.000 1.070 156 M CA 1.255 56.436 55.300 -0.199 0.000 1.125 156 M CB 0.103 32.541 32.600 -0.270 0.000 1.339 156 M HN -0.105 nan 8.290 nan 0.000 0.409 157 I N 0.145 120.674 120.570 -0.068 0.000 2.208 157 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 157 I C 2.399 178.482 176.117 -0.058 0.000 1.097 157 I CA 1.312 62.604 61.300 -0.013 0.000 1.363 157 I CB -1.623 36.410 38.000 0.055 0.000 1.051 157 I HN 0.340 nan 8.210 nan 0.000 0.413 158 S N 0.571 116.229 115.700 -0.070 0.000 2.370 158 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 158 S C 1.841 176.366 174.600 -0.124 0.000 1.033 158 S CA 1.193 59.342 58.200 -0.086 0.000 1.011 158 S CB -0.149 63.006 63.200 -0.075 0.000 0.852 158 S HN 0.443 nan 8.310 nan 0.000 0.457 159 E N 1.171 121.290 120.200 -0.136 0.000 2.077 159 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 159 E C 2.055 178.497 176.600 -0.263 0.000 0.989 159 E CA 0.891 57.184 56.400 -0.178 0.000 0.800 159 E CB -0.415 29.193 29.700 -0.153 0.000 0.746 159 E HN 0.554 nan 8.360 nan 0.000 0.452 160 M N 0.253 119.731 119.600 -0.204 0.000 2.149 160 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 160 M C 2.101 178.210 176.300 -0.319 0.000 1.064 160 M CA 1.249 56.401 55.300 -0.247 0.000 1.102 160 M CB -0.291 32.329 32.600 0.033 0.000 1.369 160 M HN 0.035 nan 8.290 nan 0.000 0.408 161 L N -0.938 120.159 121.223 -0.210 0.000 2.599 161 L HA -0.022 4.318 4.340 -0.001 0.000 0.230 161 L C 1.355 178.098 176.870 -0.211 0.000 1.141 161 L CA 0.422 55.153 54.840 -0.183 0.000 0.877 161 L CB -0.653 41.319 42.059 -0.145 0.000 1.009 161 L HN 0.418 nan 8.230 nan 0.000 0.447 162 N N -0.124 118.409 118.700 -0.277 0.000 2.328 162 N HA 0.026 4.766 4.740 -0.001 0.000 0.247 162 N C 0.758 176.054 175.510 -0.357 0.000 1.165 162 N CA -0.118 52.779 53.050 -0.255 0.000 0.873 162 N CB 0.461 38.830 38.487 -0.196 0.000 1.125 162 N HN 0.249 nan 8.380 nan 0.000 0.513 163 Q N 0.064 119.519 119.800 -0.575 0.000 2.247 163 Q HA 0.081 4.420 4.340 -0.001 0.000 0.211 163 Q C 0.119 175.813 176.000 -0.510 0.000 0.861 163 Q CA 0.038 55.386 55.803 -0.758 0.000 0.949 163 Q CB 0.040 27.724 28.738 -1.756 0.000 1.115 163 Q HN 0.481 nan 8.270 nan 0.000 0.507 164 N N -0.483 118.032 118.700 -0.309 0.000 2.850 164 N HA -0.132 4.607 4.740 -0.001 0.000 0.249 164 N C -0.906 174.587 175.510 -0.029 0.000 1.060 164 N CA -0.190 52.780 53.050 -0.133 0.000 0.825 164 N CB -0.263 38.165 38.487 -0.097 0.000 1.132 164 N HN 0.142 nan 8.380 nan 0.000 0.564 165 W N 1.081 122.308 121.300 -0.122 0.000 2.079 165 W HA 0.169 4.829 4.660 -0.000 0.000 0.354 165 W C 0.988 177.432 176.519 -0.125 0.000 1.302 165 W CA 0.242 57.487 57.345 -0.166 0.000 1.281 165 W CB -0.413 28.993 29.460 -0.090 0.000 1.165 165 W HN 0.109 nan 8.180 nan 0.000 0.603 166 H N 1.845 121.031 119.070 0.193 0.000 3.008 166 H HA 0.309 4.865 4.556 -0.001 0.000 0.268 166 H C -0.128 175.212 175.328 0.020 0.000 1.323 166 H CA -0.218 55.853 56.048 0.038 0.000 1.401 166 H CB -0.125 29.667 29.762 0.050 0.000 1.556 166 H HN -0.051 nan 8.280 nan 0.000 0.502 167 I N 3.746 124.358 120.570 0.071 0.000 2.389 167 I HA 0.148 4.317 4.170 -0.001 0.000 0.288 167 I C -0.068 176.002 176.117 -0.078 0.000 0.999 167 I CA -0.691 60.654 61.300 0.076 0.000 1.129 167 I CB 1.258 39.343 38.000 0.142 0.000 1.288 167 I HN 0.596 nan 8.210 nan 0.000 0.444 168 H N 4.833 123.951 119.070 0.080 0.000 2.640 168 H HA 0.167 4.722 4.556 -0.001 0.000 0.297 168 H C -0.346 174.970 175.328 -0.020 0.000 1.073 168 H CA -0.520 55.531 56.048 0.005 0.000 1.305 168 H CB 1.274 30.990 29.762 -0.076 0.000 1.404 168 H HN 0.453 nan 8.280 nan 0.000 0.459 169 N N 3.840 122.578 118.700 0.063 0.000 2.420 169 N HA -0.033 4.706 4.740 -0.001 0.000 0.262 169 N C 0.743 176.155 175.510 -0.163 0.000 1.144 169 N CA -0.212 52.778 53.050 -0.100 0.000 0.952 169 N CB 0.638 39.120 38.487 -0.009 0.000 1.081 169 N HN 0.471 nan 8.380 nan 0.000 0.480 170 M N 1.200 120.639 119.600 -0.268 0.000 2.502 170 M HA 0.072 4.552 4.480 -0.001 0.000 0.243 170 M C 0.112 176.308 176.300 -0.172 0.000 1.130 170 M CA 0.245 55.376 55.300 -0.283 0.000 1.055 170 M CB -1.140 31.218 32.600 -0.404 0.000 1.457 170 M HN 0.303 nan 8.290 nan 0.000 0.488 171 T N 2.981 117.432 114.554 -0.171 0.000 2.853 171 T HA 0.092 4.441 4.350 -0.001 0.000 0.298 171 T C 0.811 175.490 174.700 -0.035 0.000 0.978 171 T CA -0.122 61.922 62.100 -0.094 0.000 1.152 171 T CB 0.024 68.823 68.868 -0.116 0.000 0.914 171 T HN 0.340 nan 8.240 nan 0.000 0.539 172 N N 0.453 119.158 118.700 0.009 0.000 2.727 172 N HA -0.169 4.571 4.740 -0.001 0.000 0.249 172 N C 0.003 175.544 175.510 0.052 0.000 1.048 172 N CA 0.776 53.847 53.050 0.035 0.000 0.714 172 N CB -1.185 37.314 38.487 0.019 0.000 0.959 172 N HN 0.885 nan 8.380 nan 0.000 0.544 173 A N 0.113 122.982 122.820 0.081 0.000 2.322 173 A HA 0.552 4.871 4.320 -0.001 0.000 0.269 173 A C 1.146 178.842 177.584 0.187 0.000 1.094 173 A CA 0.184 52.284 52.037 0.104 0.000 0.807 173 A CB 0.505 19.533 19.000 0.047 0.000 1.047 173 A HN 0.386 nan 8.150 nan 0.000 0.487 174 T N -0.982 113.673 114.554 0.168 0.000 2.860 174 T HA 0.212 4.561 4.350 -0.001 0.000 0.299 174 T C 0.175 175.060 174.700 0.307 0.000 1.045 174 T CA 0.156 62.361 62.100 0.174 0.000 1.071 174 T CB 0.558 69.496 68.868 0.116 0.000 0.985 174 T HN 0.470 nan 8.240 nan 0.000 0.537 175 D N 1.028 121.534 120.400 0.178 0.000 2.348 175 D HA 0.138 4.777 4.640 -0.001 0.000 0.216 175 D C 1.887 178.276 176.300 0.148 0.000 0.970 175 D CA 0.933 54.975 54.000 0.070 0.000 0.889 175 D CB -0.355 40.390 40.800 -0.092 0.000 0.912 175 D HN 0.752 nan 8.370 nan 0.000 0.524 176 A N -0.131 122.788 122.820 0.165 0.000 2.251 176 A HA 0.091 4.410 4.320 -0.001 0.000 0.209 176 A C 1.200 178.890 177.584 0.177 0.000 1.187 176 A CA -0.110 52.011 52.037 0.140 0.000 0.823 176 A CB -0.069 18.980 19.000 0.082 0.000 0.846 176 A HN 0.109 nan 8.150 nan 0.000 0.486 177 S N 0.655 116.511 115.700 0.260 0.000 2.549 177 S HA 0.212 4.681 4.470 -0.001 0.000 0.286 177 S C -1.286 173.345 174.600 0.050 0.000 1.314 177 S CA -0.919 57.353 58.200 0.120 0.000 1.062 177 S CB 0.693 63.886 63.200 -0.013 0.000 0.865 177 S HN 0.202 nan 8.310 nan 0.000 0.498 178 P HA 0.025 nan 4.420 nan 0.000 0.222 178 P C 1.522 178.584 177.300 -0.397 0.000 1.147 178 P CA 1.045 64.063 63.100 -0.137 0.000 0.790 178 P CB -0.287 31.379 31.700 -0.058 0.000 0.780 179 G N -0.986 107.435 108.800 -0.632 0.000 2.469 179 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 179 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 179 G C 1.207 175.849 174.900 -0.430 0.000 1.136 179 G CA 0.519 45.193 45.100 -0.711 0.000 0.759 179 G HN 0.290 nan 8.290 nan 0.000 0.562 180 W N 0.770 121.994 121.300 -0.127 0.000 2.374 180 W HA -0.002 4.658 4.660 -0.001 0.000 0.288 180 W C 2.430 178.912 176.519 -0.061 0.000 1.218 180 W CA 0.729 58.033 57.345 -0.070 0.000 1.245 180 W CB -0.191 29.242 29.460 -0.046 0.000 1.126 180 W HN 0.230 nan 8.180 nan 0.000 0.545 181 N N 0.281 119.050 118.700 0.114 0.000 2.512 181 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 181 N C 1.297 176.827 175.510 0.033 0.000 1.073 181 N CA 0.469 53.559 53.050 0.067 0.000 0.911 181 N CB -0.249 38.252 38.487 0.024 0.000 0.964 181 N HN 0.162 nan 8.380 nan 0.000 0.447 182 L N 0.587 121.801 121.223 -0.014 0.000 2.592 182 L HA 0.198 4.538 4.340 -0.001 0.000 0.227 182 L C 0.019 176.919 176.870 0.050 0.000 1.127 182 L CA 0.130 54.962 54.840 -0.013 0.000 0.884 182 L CB 0.037 42.047 42.059 -0.081 0.000 1.065 182 L HN 0.091 nan 8.230 nan 0.000 0.457 183 L N -0.966 120.314 121.223 0.096 0.000 2.334 183 L HA 0.397 4.736 4.340 -0.001 0.000 0.270 183 L C -0.478 176.508 176.870 0.192 0.000 1.018 183 L CA -1.073 53.849 54.840 0.137 0.000 0.811 183 L CB 1.252 43.392 42.059 0.134 0.000 1.271 183 L HN -0.067 nan 8.230 nan 0.000 0.443 184 Y N -1.701 118.651 120.300 0.085 0.000 2.528 184 Y HA 0.534 5.083 4.550 -0.001 0.000 0.335 184 Y C -0.610 175.343 175.900 0.088 0.000 1.093 184 Y CA -1.312 56.835 58.100 0.077 0.000 1.134 184 Y CB 1.037 39.538 38.460 0.068 0.000 1.253 184 Y HN 0.404 nan 8.280 nan 0.000 0.478 185 D N 1.919 122.395 120.400 0.127 0.000 2.347 185 D HA 0.111 4.750 4.640 -0.001 0.000 0.235 185 D C 0.248 176.605 176.300 0.095 0.000 1.149 185 D CA 0.027 54.045 54.000 0.030 0.000 0.850 185 D CB 1.076 41.912 40.800 0.060 0.000 1.061 185 D HN 0.859 nan 8.370 nan 0.000 0.487 186 E N 2.379 122.559 120.200 -0.034 0.000 2.338 186 E HA -0.105 4.245 4.350 -0.001 0.000 0.197 186 E C 1.390 178.050 176.600 0.100 0.000 1.007 186 E CA 0.427 56.884 56.400 0.095 0.000 0.849 186 E CB 0.391 30.115 29.700 0.040 0.000 0.774 186 E HN 0.407 nan 8.360 nan 0.000 0.506 187 R N 0.346 120.878 120.500 0.054 0.000 2.235 187 R HA 0.009 4.349 4.340 -0.001 0.000 0.213 187 R C 0.530 176.864 176.300 0.056 0.000 1.059 187 R CA 0.603 56.727 56.100 0.041 0.000 0.997 187 R CB 0.105 30.413 30.300 0.014 0.000 0.884 187 R HN -0.064 nan 8.270 nan 0.000 0.462 188 T N 1.253 115.857 114.554 0.084 0.000 2.806 188 T HA 0.268 4.618 4.350 -0.001 0.000 0.290 188 T C 0.190 174.940 174.700 0.083 0.000 0.966 188 T CA -0.387 61.758 62.100 0.076 0.000 1.060 188 T CB 1.663 70.582 68.868 0.085 0.000 0.927 188 T HN 0.200 nan 8.240 nan 0.000 0.485 189 T N 0.611 115.195 114.554 0.051 0.000 2.864 189 T HA 0.487 4.836 4.350 -0.001 0.000 0.289 189 T C -0.151 174.560 174.700 0.018 0.000 1.082 189 T CA -1.223 60.900 62.100 0.038 0.000 1.009 189 T CB 0.860 69.743 68.868 0.025 0.000 1.234 189 T HN 0.326 nan 8.240 nan 0.000 0.526 190 N N 0.567 119.271 118.700 0.006 0.000 2.329 190 N HA 0.010 4.750 4.740 -0.001 0.000 0.237 190 N C 1.174 176.680 175.510 -0.005 0.000 1.258 190 N CA -0.293 52.756 53.050 -0.002 0.000 0.866 190 N CB 0.370 38.851 38.487 -0.010 0.000 1.102 190 N HN 0.577 nan 8.380 nan 0.000 0.440 191 L N 1.303 122.523 121.223 -0.005 0.000 2.051 191 L HA -0.189 4.150 4.340 -0.001 0.000 0.214 191 L C 1.157 178.020 176.870 -0.012 0.000 1.076 191 L CA 1.757 56.594 54.840 -0.006 0.000 0.758 191 L CB -0.561 41.495 42.059 -0.004 0.000 0.890 191 L HN 0.857 nan 8.230 nan 0.000 0.433 192 T N -4.012 110.532 114.554 -0.016 0.000 2.906 192 T HA 0.448 4.798 4.350 -0.001 0.000 0.295 192 T C -0.601 174.079 174.700 -0.033 0.000 1.075 192 T CA -0.972 61.114 62.100 -0.023 0.000 1.005 192 T CB 1.339 70.196 68.868 -0.017 0.000 1.136 192 T HN -0.001 nan 8.240 nan 0.000 0.498 193 L N 2.488 123.682 121.223 -0.049 0.000 2.462 193 L HA 0.283 4.622 4.340 -0.001 0.000 0.272 193 L C 0.393 177.231 176.870 -0.053 0.000 1.166 193 L CA 0.242 55.042 54.840 -0.066 0.000 0.880 193 L CB -0.247 41.750 42.059 -0.104 0.000 1.142 193 L HN 0.731 nan 8.230 nan 0.000 0.473 194 D N 2.845 123.216 120.400 -0.049 0.000 2.472 194 D HA -0.103 4.536 4.640 -0.001 0.000 0.237 194 D C 0.903 177.177 176.300 -0.043 0.000 1.141 194 D CA 0.111 54.087 54.000 -0.039 0.000 0.875 194 D CB 1.278 42.056 40.800 -0.037 0.000 1.192 194 D HN 0.711 nan 8.370 nan 0.000 0.450 195 E N 1.079 121.260 120.200 -0.031 0.000 2.219 195 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 195 E C 1.630 178.208 176.600 -0.035 0.000 0.998 195 E CA 1.853 58.237 56.400 -0.028 0.000 0.818 195 E CB -0.089 29.602 29.700 -0.015 0.000 0.741 195 E HN 0.597 nan 8.360 nan 0.000 0.477 196 T N -1.792 112.739 114.554 -0.038 0.000 3.035 196 T HA -0.022 4.328 4.350 -0.001 0.000 0.268 196 T C 1.084 175.750 174.700 -0.057 0.000 1.109 196 T CA 0.775 62.849 62.100 -0.043 0.000 1.119 196 T CB -0.022 68.821 68.868 -0.043 0.000 0.900 196 T HN 0.056 nan 8.240 nan 0.000 0.503 197 E N 1.064 121.224 120.200 -0.067 0.000 2.481 197 E HA 0.156 4.506 4.350 -0.001 0.000 0.198 197 E C 0.477 177.018 176.600 -0.099 0.000 1.027 197 E CA -0.035 56.312 56.400 -0.088 0.000 0.900 197 E CB 0.257 29.893 29.700 -0.108 0.000 0.993 197 E HN 0.532 nan 8.360 nan 0.000 0.482 198 R N 1.271 121.721 120.500 -0.083 0.000 3.235 198 R HA 0.321 4.661 4.340 -0.001 0.000 0.232 198 R C -0.612 175.636 176.300 -0.087 0.000 1.475 198 R CA -0.072 55.965 56.100 -0.103 0.000 1.405 198 R CB 0.435 30.687 30.300 -0.080 0.000 1.266 198 R HN -0.172 nan 8.270 nan 0.000 0.650 199 V N 0.437 120.320 119.914 -0.052 0.000 3.078 199 V HA 0.424 4.543 4.120 -0.001 0.000 0.311 199 V C -0.107 176.028 176.094 0.070 0.000 1.138 199 V CA -0.781 61.524 62.300 0.009 0.000 1.007 199 V CB 2.828 34.683 31.823 0.053 0.000 1.045 199 V HN 0.405 nan 8.190 nan 0.000 0.432 200 T N 3.438 117.956 114.554 -0.059 0.000 2.841 200 T HA 0.567 4.916 4.350 -0.001 0.000 0.283 200 T C -1.067 173.480 174.700 -0.256 0.000 1.000 200 T CA -0.295 61.676 62.100 -0.216 0.000 0.977 200 T CB 1.413 69.875 68.868 -0.675 0.000 0.979 200 T HN 0.423 nan 8.240 nan 0.000 0.446 201 L N 5.030 126.037 121.223 -0.361 0.000 2.275 201 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 201 L C -1.005 175.649 176.870 -0.360 0.000 1.046 201 L CA -0.571 53.928 54.840 -0.568 0.000 0.805 201 L CB 0.267 41.842 42.059 -0.807 0.000 1.193 201 L HN 0.484 nan 8.230 nan 0.000 0.426 202 I N 6.459 126.833 120.570 -0.326 0.000 2.354 202 I HA 0.432 4.602 4.170 -0.001 0.000 0.292 202 I C -0.359 175.679 176.117 -0.133 0.000 0.989 202 I CA -0.481 60.702 61.300 -0.196 0.000 1.188 202 I CB 1.466 39.373 38.000 -0.156 0.000 1.342 202 I HN 0.397 nan 8.210 nan 0.000 0.457 203 V N 6.482 126.344 119.914 -0.087 0.000 2.760 203 V HA 0.548 4.667 4.120 -0.001 0.000 0.309 203 V C 0.016 176.072 176.094 -0.064 0.000 1.077 203 V CA -0.390 61.882 62.300 -0.047 0.000 0.910 203 V CB 2.516 34.320 31.823 -0.031 0.000 1.008 203 V HN 0.926 nan 8.190 nan 0.000 0.424 204 T N 5.381 119.904 114.554 -0.050 0.000 2.897 204 T HA 0.632 4.982 4.350 -0.001 0.000 0.294 204 T C -0.329 174.338 174.700 -0.054 0.000 1.004 204 T CA -0.449 61.625 62.100 -0.043 0.000 1.106 204 T CB 0.790 69.639 68.868 -0.030 0.000 0.949 204 T HN 0.553 nan 8.240 nan 0.000 0.520 205 L N 2.472 123.653 121.223 -0.069 0.000 2.334 205 L HA 0.730 5.069 4.340 -0.001 0.000 0.275 205 L C 0.986 177.837 176.870 -0.031 0.000 1.036 205 L CA -0.824 53.941 54.840 -0.125 0.000 0.807 205 L CB 1.561 43.483 42.059 -0.228 0.000 1.231 205 L HN 1.000 nan 8.230 nan 0.000 0.438 206 G N -1.314 107.482 108.800 -0.008 0.000 3.175 206 G HA2 0.201 4.161 3.960 -0.001 0.000 0.255 206 G HA3 0.201 4.161 3.960 -0.001 0.000 0.255 206 G C 0.208 175.148 174.900 0.066 0.000 1.352 206 G CA -0.209 44.916 45.100 0.043 0.000 1.037 206 G HN 0.683 nan 8.290 nan 0.000 0.556 207 H N -0.265 118.814 119.070 0.014 0.000 2.321 207 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 207 H C 2.625 177.983 175.328 0.049 0.000 1.087 207 H CA 2.783 58.846 56.048 0.024 0.000 1.319 207 H CB -0.233 29.534 29.762 0.008 0.000 1.379 207 H HN 0.421 nan 8.280 nan 0.000 0.501 208 A N 0.433 123.201 122.820 -0.087 0.000 1.978 208 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 208 A C 2.002 179.654 177.584 0.114 0.000 1.170 208 A CA 1.894 53.888 52.037 -0.072 0.000 0.636 208 A CB -0.384 18.546 19.000 -0.117 0.000 0.810 208 A HN 0.595 nan 8.150 nan 0.000 0.448 209 D N -0.838 119.663 120.400 0.168 0.000 2.183 209 D HA -0.081 4.559 4.640 -0.001 0.000 0.203 209 D C 1.853 178.316 176.300 0.272 0.000 0.969 209 D CA 1.973 56.159 54.000 0.311 0.000 0.842 209 D CB -0.178 40.655 40.800 0.055 0.000 0.957 209 D HN 0.666 nan 8.370 nan 0.000 0.484 210 T N -2.953 111.649 114.554 0.081 0.000 2.975 210 T HA 0.448 4.797 4.350 -0.001 0.000 0.261 210 T C 1.944 176.631 174.700 -0.022 0.000 0.984 210 T CA 0.422 62.567 62.100 0.076 0.000 0.911 210 T CB 0.436 69.341 68.868 0.060 0.000 1.127 210 T HN 0.006 nan 8.240 nan 0.000 0.514 211 A N 3.169 125.881 122.820 -0.180 0.000 1.896 211 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 211 A C 2.458 179.991 177.584 -0.085 0.000 1.206 211 A CA 1.885 53.798 52.037 -0.207 0.000 0.647 211 A CB -0.685 18.052 19.000 -0.439 0.000 0.828 211 A HN 0.572 nan 8.150 nan 0.000 0.455 212 R N -0.786 119.650 120.500 -0.106 0.000 2.236 212 R HA 0.170 4.509 4.340 -0.001 0.000 0.208 212 R C 1.826 178.010 176.300 -0.195 0.000 1.036 212 R CA 1.024 57.022 56.100 -0.171 0.000 1.001 212 R CB -0.334 29.834 30.300 -0.220 0.000 0.896 212 R HN 0.596 nan 8.270 nan 0.000 0.464 213 I N 0.647 121.167 120.570 -0.084 0.000 2.439 213 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 213 I C 2.033 178.159 176.117 0.014 0.000 1.139 213 I CA 1.015 62.292 61.300 -0.039 0.000 1.438 213 I CB -0.076 37.952 38.000 0.047 0.000 1.085 213 I HN 0.113 nan 8.210 nan 0.000 0.427 214 Q N 0.843 120.660 119.800 0.029 0.000 2.424 214 Q HA 0.234 4.573 4.340 -0.001 0.000 0.204 214 Q C 0.857 176.906 176.000 0.082 0.000 0.933 214 Q CA 0.129 55.968 55.803 0.060 0.000 0.929 214 Q CB 0.039 28.817 28.738 0.067 0.000 1.037 214 Q HN 0.415 nan 8.270 nan 0.000 0.511 215 A N 1.100 123.969 122.820 0.082 0.000 2.483 215 A HA 0.405 4.725 4.320 -0.001 0.000 0.238 215 A C 0.173 177.902 177.584 0.242 0.000 1.070 215 A CA 0.320 52.445 52.037 0.147 0.000 0.770 215 A CB 0.140 19.214 19.000 0.124 0.000 1.008 215 A HN 0.271 nan 8.150 nan 0.000 0.497 216 A N 3.650 126.569 122.820 0.165 0.000 2.511 216 A HA 0.501 4.820 4.320 -0.001 0.000 0.242 216 A C -2.244 175.350 177.584 0.017 0.000 1.069 216 A CA -1.015 51.076 52.037 0.090 0.000 0.763 216 A CB -0.672 18.350 19.000 0.036 0.000 1.001 216 A HN 0.635 nan 8.150 nan 0.000 0.498 217 P HA 0.207 nan 4.420 nan 0.000 0.262 217 P C 1.070 177.959 177.300 -0.686 0.000 1.182 217 P CA 1.893 64.622 63.100 -0.618 0.000 0.761 217 P CB 0.543 32.046 31.700 -0.329 0.000 0.795 218 G N 1.641 109.704 108.800 -1.229 0.000 2.179 218 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 218 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 218 G C 0.387 175.192 174.900 -0.159 0.000 0.977 218 G CA 0.455 45.244 45.100 -0.517 0.000 0.641 218 G HN 0.794 nan 8.290 nan 0.000 0.533 219 T N -2.495 112.036 114.554 -0.038 0.000 2.882 219 T HA 0.570 4.919 4.350 -0.001 0.000 0.287 219 T C 1.443 176.248 174.700 0.176 0.000 1.014 219 T CA 0.766 62.918 62.100 0.087 0.000 1.049 219 T CB 1.519 70.442 68.868 0.091 0.000 1.001 219 T HN 0.131 nan 8.240 nan 0.000 0.525 220 T N 1.453 116.067 114.554 0.100 0.000 2.881 220 T HA -0.023 4.327 4.350 -0.001 0.000 0.270 220 T C 2.285 177.028 174.700 0.071 0.000 1.068 220 T CA 1.248 63.395 62.100 0.077 0.000 1.131 220 T CB -0.738 68.157 68.868 0.045 0.000 0.871 220 T HN 0.822 nan 8.240 nan 0.000 0.479 221 A N 0.955 123.826 122.820 0.084 0.000 2.070 221 A HA 0.161 4.480 4.320 -0.001 0.000 0.220 221 A C 2.328 179.923 177.584 0.018 0.000 1.159 221 A CA 1.480 53.554 52.037 0.060 0.000 0.656 221 A CB -0.728 18.318 19.000 0.077 0.000 0.800 221 A HN 0.516 nan 8.150 nan 0.000 0.453 222 G N -1.796 107.028 108.800 0.040 0.000 3.088 222 G HA2 0.259 4.218 3.960 -0.001 0.000 0.217 222 G HA3 0.259 4.218 3.960 -0.001 0.000 0.217 222 G C 0.615 175.321 174.900 -0.323 0.000 1.159 222 G CA -0.199 44.722 45.100 -0.297 0.000 0.760 222 G HN 0.368 nan 8.290 nan 0.000 0.550 223 Q N -0.088 119.662 119.800 -0.083 0.000 2.199 223 Q HA 0.590 4.930 4.340 -0.001 0.000 0.232 223 Q C 0.568 176.516 176.000 -0.087 0.000 0.969 223 Q CA 0.484 56.247 55.803 -0.067 0.000 0.925 223 Q CB 1.562 30.305 28.738 0.008 0.000 1.198 223 Q HN 0.439 nan 8.270 nan 0.000 0.494 224 G N 0.046 108.794 108.800 -0.088 0.000 2.592 224 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.684 224 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.684 224 G C -0.530 174.276 174.900 -0.158 0.000 1.291 224 G CA -0.470 44.577 45.100 -0.089 0.000 0.891 224 G HN 0.766 nan 8.290 nan 0.000 0.544 225 T N -1.894 112.554 114.554 -0.177 0.000 2.817 225 T HA 0.458 4.807 4.350 -0.001 0.000 0.295 225 T C 0.239 174.639 174.700 -0.500 0.000 0.958 225 T CA 0.457 62.326 62.100 -0.384 0.000 1.157 225 T CB 1.626 70.274 68.868 -0.367 0.000 0.898 225 T HN 1.096 nan 8.240 nan 0.000 0.536 226 Q N 3.152 122.599 119.800 -0.589 0.000 2.347 226 Q HA 0.457 4.796 4.340 -0.001 0.000 0.262 226 Q C -2.000 173.656 176.000 -0.574 0.000 0.980 226 Q CA -0.629 54.915 55.803 -0.431 0.000 0.867 226 Q CB 0.504 29.054 28.738 -0.314 0.000 1.242 226 Q HN 0.826 nan 8.270 nan 0.000 0.453 227 Y N 2.755 122.962 120.300 -0.156 0.000 2.545 227 Y HA 0.558 5.108 4.550 -0.001 0.000 0.348 227 Y C -0.698 175.215 175.900 0.023 0.000 1.002 227 Y CA -1.264 56.635 58.100 -0.335 0.000 1.039 227 Y CB 1.493 39.359 38.460 -0.990 0.000 1.271 227 Y HN 0.426 nan 8.280 nan 0.000 0.467 228 F N 1.676 121.633 119.950 0.012 0.000 2.410 228 F HA 0.187 4.713 4.527 -0.001 0.000 0.349 228 F C -0.246 175.525 175.800 -0.049 0.000 1.117 228 F CA -1.742 56.305 58.000 0.079 0.000 1.104 228 F CB 0.593 39.642 39.000 0.081 0.000 1.122 228 F HN 0.375 nan 8.300 nan 0.000 0.483 229 W N 5.736 127.155 121.300 0.199 0.000 2.388 229 W HA 0.111 4.770 4.660 -0.001 0.000 0.308 229 W C 0.203 176.734 176.519 0.020 0.000 1.263 229 W CA -0.431 56.949 57.345 0.058 0.000 1.286 229 W CB 1.460 30.926 29.460 0.011 0.000 1.294 229 W HN 0.412 nan 8.180 nan 0.000 0.493 230 L N 2.821 124.115 121.223 0.119 0.000 2.262 230 L HA 0.056 4.396 4.340 -0.001 0.000 0.197 230 L C 1.116 177.824 176.870 -0.271 0.000 1.073 230 L CA 1.385 56.221 54.840 -0.006 0.000 0.800 230 L CB -0.758 41.322 42.059 0.036 0.000 0.987 230 L HN 0.412 nan 8.230 nan 0.000 0.470 231 S N -3.117 112.384 115.700 -0.331 0.000 2.656 231 S HA 0.313 4.782 4.470 -0.001 0.000 0.265 231 S C -0.009 174.405 174.600 -0.311 0.000 1.132 231 S CA -0.735 56.893 58.200 -0.953 0.000 0.819 231 S CB 1.396 63.804 63.200 -1.320 0.000 1.119 231 S HN -0.017 nan 8.310 nan 0.000 0.476 232 K N -0.589 119.639 120.400 -0.288 0.000 2.391 232 K HA 0.268 4.587 4.320 -0.001 0.000 0.197 232 K C -0.639 176.072 176.600 0.186 0.000 1.087 232 K CA 0.173 56.538 56.287 0.131 0.000 1.012 232 K CB 0.251 32.865 32.500 0.189 0.000 0.925 232 K HN 0.568 nan 8.250 nan 0.000 0.547 233 D N 0.151 120.536 120.400 -0.025 0.000 2.865 233 D HA 0.097 4.736 4.640 -0.001 0.000 0.347 233 D C -0.563 175.502 176.300 -0.392 0.000 1.498 233 D CA 0.059 53.987 54.000 -0.120 0.000 0.787 233 D CB 1.192 42.096 40.800 0.173 0.000 1.190 233 D HN -0.223 nan 8.370 nan 0.000 0.445 234 S N 0.113 115.238 115.700 -0.959 0.000 2.871 234 S HA 0.053 4.522 4.470 -0.001 0.000 0.254 234 S C 1.258 175.464 174.600 -0.657 0.000 1.088 234 S CA -0.365 57.349 58.200 -0.810 0.000 1.166 234 S CB -0.420 62.252 63.200 -0.879 0.000 0.826 234 S HN 0.341 nan 8.310 nan 0.000 0.471 235 Y N 1.768 121.960 120.300 -0.180 0.000 2.315 235 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 235 Y C 2.179 178.099 175.900 0.034 0.000 1.154 235 Y CA 1.031 59.149 58.100 0.029 0.000 1.229 235 Y CB -0.214 38.223 38.460 -0.039 0.000 0.980 235 Y HN 0.419 nan 8.280 nan 0.000 0.540 236 D N -1.637 118.829 120.400 0.110 0.000 2.349 236 D HA -0.109 4.531 4.640 -0.001 0.000 0.214 236 D C 1.299 177.611 176.300 0.020 0.000 1.063 236 D CA 0.087 54.121 54.000 0.058 0.000 0.847 236 D CB -0.738 40.065 40.800 0.005 0.000 0.933 236 D HN 0.337 nan 8.370 nan 0.000 0.513 237 F N 0.200 120.007 119.950 -0.239 0.000 2.698 237 F HA 0.345 4.871 4.527 -0.001 0.000 0.295 237 F C -0.239 175.271 175.800 -0.483 0.000 1.124 237 F CA -0.530 57.216 58.000 -0.424 0.000 1.426 237 F CB 0.249 38.883 39.000 -0.609 0.000 1.120 237 F HN -0.279 nan 8.300 nan 0.000 0.583 238 F N 0.403 120.387 119.950 0.057 0.000 2.598 238 F HA 0.496 5.022 4.527 -0.001 0.000 0.327 238 F C -1.963 173.892 175.800 0.092 0.000 1.057 238 F CA -2.623 55.410 58.000 0.056 0.000 0.957 238 F CB 0.534 39.586 39.000 0.087 0.000 1.278 238 F HN -0.318 nan 8.300 nan 0.000 0.484 239 P HA 0.172 nan 4.420 nan 0.000 0.274 239 P C -2.699 174.727 177.300 0.210 0.000 1.260 239 P CA -1.289 61.933 63.100 0.203 0.000 0.793 239 P CB -0.295 31.501 31.700 0.160 0.000 1.048 240 P HA 0.058 nan 4.420 nan 0.000 0.263 240 P C -0.353 177.009 177.300 0.104 0.000 1.195 240 P CA 0.659 63.846 63.100 0.145 0.000 0.762 240 P CB -0.029 31.683 31.700 0.020 0.000 0.799 241 L N 3.295 124.668 121.223 0.250 0.000 2.648 241 L HA 0.130 4.469 4.340 -0.001 0.000 0.238 241 L C 1.368 178.392 176.870 0.256 0.000 1.316 241 L CA 0.097 55.095 54.840 0.264 0.000 1.241 241 L CB -0.770 41.511 42.059 0.371 0.000 1.499 241 L HN 0.420 nan 8.230 nan 0.000 0.411 242 T N -3.801 110.712 114.554 -0.068 0.000 3.107 242 T HA 0.252 4.602 4.350 -0.001 0.000 0.249 242 T C 0.731 175.411 174.700 -0.033 0.000 1.096 242 T CA -0.105 61.837 62.100 -0.263 0.000 1.012 242 T CB -0.070 68.493 68.868 -0.509 0.000 0.977 242 T HN 0.171 nan 8.240 nan 0.000 0.527 243 I N 2.787 123.363 120.570 0.010 0.000 2.379 243 I HA 0.267 4.436 4.170 -0.001 0.000 0.290 243 I C 0.644 176.752 176.117 -0.014 0.000 1.063 243 I CA -0.443 60.853 61.300 -0.007 0.000 1.351 243 I CB 0.488 38.479 38.000 -0.015 0.000 1.410 243 I HN -0.002 nan 8.210 nan 0.000 0.505 244 R N 5.026 125.493 120.500 -0.054 0.000 2.598 244 R HA 0.335 4.675 4.340 -0.001 0.000 0.279 244 R C -0.363 175.859 176.300 -0.130 0.000 0.984 244 R CA -0.907 55.103 56.100 -0.149 0.000 0.999 244 R CB 1.482 31.700 30.300 -0.137 0.000 1.114 244 R HN 0.611 nan 8.270 nan 0.000 0.493 245 N N 1.572 120.168 118.700 -0.173 0.000 2.479 245 N HA 0.042 4.781 4.740 -0.001 0.000 0.285 245 N C 0.603 176.050 175.510 -0.105 0.000 1.075 245 N CA -0.363 52.616 53.050 -0.119 0.000 0.967 245 N CB 1.535 39.951 38.487 -0.119 0.000 1.137 245 N HN 0.531 nan 8.380 nan 0.000 0.472 246 R N 2.339 122.799 120.500 -0.068 0.000 2.148 246 R HA -0.194 4.145 4.340 -0.001 0.000 0.230 246 R C 1.835 178.107 176.300 -0.048 0.000 1.120 246 R CA 2.573 58.643 56.100 -0.049 0.000 0.902 246 R CB -0.064 30.215 30.300 -0.034 0.000 0.839 246 R HN 0.852 nan 8.270 nan 0.000 0.431 247 R N -1.926 118.549 120.500 -0.043 0.000 2.561 247 R HA 0.217 4.556 4.340 -0.001 0.000 0.213 247 R C 0.338 176.611 176.300 -0.045 0.000 0.885 247 R CA 0.730 56.808 56.100 -0.037 0.000 1.002 247 R CB 0.882 31.170 30.300 -0.021 0.000 1.432 247 R HN 0.502 nan 8.270 nan 0.000 0.651 248 G N 0.047 108.821 108.800 -0.043 0.000 2.466 248 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 248 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 248 G C 0.507 175.385 174.900 -0.036 0.000 1.237 248 G CA 0.169 45.241 45.100 -0.047 0.000 0.954 248 G HN 0.114 nan 8.290 nan 0.000 0.580 249 T N 0.189 114.721 114.554 -0.037 0.000 2.942 249 T HA 0.312 4.661 4.350 -0.001 0.000 0.265 249 T C 0.762 175.434 174.700 -0.048 0.000 1.062 249 T CA 2.337 64.416 62.100 -0.035 0.000 1.139 249 T CB -0.530 68.321 68.868 -0.029 0.000 0.883 249 T HN 1.080 nan 8.240 nan 0.000 0.468 250 K N -0.518 119.844 120.400 -0.064 0.000 2.685 250 K HA 0.641 4.960 4.320 -0.001 0.000 0.290 250 K C -1.329 175.214 176.600 -0.096 0.000 1.018 250 K CA -0.892 55.348 56.287 -0.078 0.000 0.860 250 K CB 0.829 33.265 32.500 -0.106 0.000 1.498 250 K HN -0.052 nan 8.250 nan 0.000 0.390 251 A N 1.175 123.946 122.820 -0.082 0.000 2.524 251 A HA 0.426 4.745 4.320 -0.001 0.000 0.250 251 A C 0.176 177.674 177.584 -0.143 0.000 1.078 251 A CA 0.732 52.708 52.037 -0.102 0.000 0.761 251 A CB -0.538 18.468 19.000 0.011 0.000 1.012 251 A HN 0.689 nan 8.150 nan 0.000 0.500 252 T N -0.299 114.102 114.554 -0.255 0.000 2.883 252 T HA 0.708 5.058 4.350 -0.001 0.000 0.296 252 T C -1.061 173.431 174.700 -0.347 0.000 1.117 252 T CA -0.584 61.400 62.100 -0.193 0.000 1.006 252 T CB 1.143 69.917 68.868 -0.157 0.000 1.191 252 T HN 0.440 nan 8.240 nan 0.000 0.508 253 Y N -0.010 120.343 120.300 0.088 0.000 2.354 253 Y HA 0.666 5.216 4.550 -0.001 0.000 0.330 253 Y C 0.110 176.067 175.900 0.095 0.000 1.011 253 Y CA -0.619 57.583 58.100 0.171 0.000 1.099 253 Y CB 2.665 41.324 38.460 0.332 0.000 1.179 253 Y HN 0.903 nan 8.280 nan 0.000 0.442 254 S N 1.111 116.907 115.700 0.160 0.000 2.627 254 S HA 0.766 5.235 4.470 -0.001 0.000 0.283 254 S C -1.182 173.443 174.600 0.042 0.000 1.127 254 S CA -0.978 57.251 58.200 0.049 0.000 0.863 254 S CB 2.241 65.430 63.200 -0.018 0.000 1.121 254 S HN 0.452 nan 8.310 nan 0.000 0.479 255 S N 0.678 116.371 115.700 -0.011 0.000 2.546 255 S HA 0.660 5.129 4.470 -0.001 0.000 0.274 255 S C -1.665 172.914 174.600 -0.035 0.000 1.121 255 S CA -0.699 57.497 58.200 -0.007 0.000 0.887 255 S CB 0.527 63.745 63.200 0.030 0.000 1.094 255 S HN 0.568 nan 8.310 nan 0.000 0.474 256 L N 5.376 126.590 121.223 -0.014 0.000 2.276 256 L HA 0.626 4.965 4.340 -0.001 0.000 0.286 256 L C -0.019 176.858 176.870 0.011 0.000 1.061 256 L CA -0.530 54.303 54.840 -0.013 0.000 0.807 256 L CB 0.789 42.844 42.059 -0.007 0.000 1.177 256 L HN 0.634 nan 8.230 nan 0.000 0.429 257 I N -0.435 120.139 120.570 0.008 0.000 3.145 257 I HA 0.545 4.714 4.170 -0.001 0.000 0.313 257 I C -0.843 175.303 176.117 0.050 0.000 1.122 257 I CA -1.087 60.252 61.300 0.064 0.000 0.987 257 I CB 2.223 40.266 38.000 0.072 0.000 1.236 257 I HN 0.367 nan 8.210 nan 0.000 0.453 258 N N 3.287 122.039 118.700 0.088 0.000 2.419 258 N HA 0.417 5.156 4.740 -0.001 0.000 0.264 258 N C -1.109 174.430 175.510 0.049 0.000 1.031 258 N CA -0.244 52.831 53.050 0.041 0.000 0.951 258 N CB 1.647 40.149 38.487 0.025 0.000 1.101 258 N HN 0.583 nan 8.380 nan 0.000 0.488 259 M N 2.718 122.294 119.600 -0.040 0.000 2.078 259 M HA 0.229 4.709 4.480 -0.001 0.000 0.320 259 M C -0.792 175.383 176.300 -0.207 0.000 0.969 259 M CA -0.678 54.528 55.300 -0.157 0.000 0.929 259 M CB 0.390 32.788 32.600 -0.336 0.000 1.504 259 M HN 0.214 nan 8.290 nan 0.000 0.419 260 N N 4.185 122.811 118.700 -0.124 0.000 2.439 260 N HA 0.078 4.818 4.740 -0.001 0.000 0.243 260 N C -1.733 173.753 175.510 -0.040 0.000 1.088 260 N CA 0.128 53.150 53.050 -0.047 0.000 0.940 260 N CB 0.093 38.589 38.487 0.016 0.000 1.180 260 N HN 0.594 nan 8.380 nan 0.000 0.505 261 Y N 4.947 125.314 120.300 0.112 0.000 2.600 261 Y HA 0.151 4.700 4.550 -0.001 0.000 0.351 261 Y C 1.671 177.654 175.900 0.138 0.000 1.042 261 Y CA -0.641 57.543 58.100 0.140 0.000 1.333 261 Y CB 0.471 39.029 38.460 0.163 0.000 1.172 261 Y HN 0.454 nan 8.280 nan 0.000 0.517 262 I N 1.596 122.310 120.570 0.240 0.000 2.361 262 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 262 I C 1.460 177.686 176.117 0.181 0.000 1.133 262 I CA 1.300 62.713 61.300 0.187 0.000 1.413 262 I CB -0.400 37.704 38.000 0.174 0.000 1.073 262 I HN 0.633 nan 8.210 nan 0.000 0.424 263 D N 0.681 121.205 120.400 0.207 0.000 2.317 263 D HA -0.020 4.619 4.640 -0.001 0.000 0.211 263 D C 1.717 178.099 176.300 0.136 0.000 0.966 263 D CA 0.841 54.937 54.000 0.161 0.000 0.876 263 D CB 0.381 41.280 40.800 0.166 0.000 0.927 263 D HN 0.523 nan 8.370 nan 0.000 0.519 264 I N -2.754 117.915 120.570 0.164 0.000 3.947 264 I HA 0.257 4.426 4.170 -0.001 0.000 0.327 264 I C -0.155 176.063 176.117 0.169 0.000 1.519 264 I CA -0.544 60.833 61.300 0.128 0.000 1.122 264 I CB -0.094 37.949 38.000 0.072 0.000 1.146 264 I HN -0.327 nan 8.210 nan 0.000 0.442 265 N N 2.499 121.306 118.700 0.178 0.000 2.686 265 N HA -0.316 4.423 4.740 -0.001 0.000 0.261 265 N C -1.064 174.588 175.510 0.237 0.000 1.001 265 N CA 0.957 54.107 53.050 0.167 0.000 0.764 265 N CB -1.072 37.485 38.487 0.116 0.000 0.898 265 N HN 0.793 nan 8.380 nan 0.000 0.544 266 Y N -0.356 120.020 120.300 0.127 0.000 2.433 266 Y HA 0.443 4.993 4.550 -0.001 0.000 0.337 266 Y C -0.778 175.230 175.900 0.180 0.000 1.026 266 Y CA -0.713 57.463 58.100 0.128 0.000 1.037 266 Y CB 1.437 39.961 38.460 0.105 0.000 1.245 266 Y HN 0.087 nan 8.280 nan 0.000 0.443 267 T N 5.582 119.814 114.554 -0.537 0.000 2.743 267 T HA 0.135 4.485 4.350 -0.001 0.000 0.292 267 T C -1.119 173.179 174.700 -0.670 0.000 0.972 267 T CA -0.421 61.430 62.100 -0.415 0.000 0.967 267 T CB 0.330 69.066 68.868 -0.220 0.000 0.926 267 T HN 0.519 nan 8.240 nan 0.000 0.459 268 D N 2.703 122.963 120.400 -0.233 0.000 2.336 268 D HA 0.111 4.751 4.640 -0.001 0.000 0.249 268 D C 1.375 177.658 176.300 -0.029 0.000 1.213 268 D CA -0.259 53.737 54.000 -0.007 0.000 0.870 268 D CB 1.054 42.035 40.800 0.302 0.000 1.076 268 D HN 0.562 nan 8.370 nan 0.000 0.483 269 T N 0.633 115.165 114.554 -0.037 0.000 3.129 269 T HA 0.026 4.376 4.350 -0.001 0.000 0.251 269 T C 0.711 175.414 174.700 0.004 0.000 1.117 269 T CA 0.194 62.282 62.100 -0.020 0.000 1.034 269 T CB 0.128 68.979 68.868 -0.028 0.000 0.968 269 T HN 0.351 nan 8.240 nan 0.000 0.526 270 Q N 0.479 120.292 119.800 0.021 0.000 2.158 270 Q HA 0.261 4.600 4.340 -0.001 0.000 0.306 270 Q C -0.406 175.605 176.000 0.018 0.000 0.878 270 Q CA -0.357 55.456 55.803 0.017 0.000 1.136 270 Q CB 0.345 29.095 28.738 0.019 0.000 1.253 270 Q HN 0.533 nan 8.270 nan 0.000 0.441 271 C N 1.991 121.302 119.300 0.018 0.000 2.648 271 C HA 0.239 4.698 4.460 -0.001 0.000 0.415 271 C C 0.739 175.703 174.990 -0.043 0.000 1.366 271 C CA 0.016 59.036 59.018 0.003 0.000 1.756 271 C CB -0.272 27.462 27.740 -0.011 0.000 2.549 271 C HN 0.432 nan 8.230 nan 0.000 0.597 272 R N 4.787 125.255 120.500 -0.053 0.000 2.229 272 R HA 0.579 4.918 4.340 -0.001 0.000 0.328 272 R C -0.842 175.374 176.300 -0.139 0.000 1.009 272 R CA -0.367 55.686 56.100 -0.078 0.000 0.864 272 R CB 1.275 31.546 30.300 -0.050 0.000 1.085 272 R HN 0.707 nan 8.270 nan 0.000 0.453 273 V N 4.417 124.200 119.914 -0.218 0.000 2.472 273 V HA 0.503 4.622 4.120 -0.001 0.000 0.290 273 V C -0.913 175.028 176.094 -0.254 0.000 1.037 273 V CA 0.075 62.157 62.300 -0.363 0.000 0.908 273 V CB 1.993 33.331 31.823 -0.809 0.000 0.985 273 V HN 0.882 nan 8.190 nan 0.000 0.454 274 T N 7.415 121.818 114.554 -0.251 0.000 2.881 274 T HA 0.444 4.793 4.350 -0.001 0.000 0.290 274 T C -1.164 173.388 174.700 -0.247 0.000 1.000 274 T CA -0.124 61.859 62.100 -0.195 0.000 0.978 274 T CB 1.212 69.945 68.868 -0.226 0.000 0.997 274 T HN 0.573 nan 8.240 nan 0.000 0.443 275 F N 3.221 122.955 119.950 -0.361 0.000 2.415 275 F HA 0.642 5.168 4.527 -0.001 0.000 0.348 275 F C 0.060 175.703 175.800 -0.261 0.000 1.119 275 F CA -1.135 56.528 58.000 -0.563 0.000 1.069 275 F CB 1.152 39.763 39.000 -0.649 0.000 1.124 275 F HN 0.449 nan 8.300 nan 0.000 0.472 276 E N 4.826 124.449 120.200 -0.963 0.000 2.081 276 E HA 0.521 4.870 4.350 -0.001 0.000 0.276 276 E C -0.332 175.669 176.600 -0.999 0.000 0.950 276 E CA -0.138 55.835 56.400 -0.712 0.000 0.776 276 E CB 1.331 30.731 29.700 -0.500 0.000 1.094 276 E HN 0.693 nan 8.360 nan 0.000 0.402 277 A N 4.745 127.205 122.820 -0.600 0.000 2.195 277 A HA 0.052 4.372 4.320 -0.001 0.000 0.210 277 A C 1.691 179.051 177.584 -0.374 0.000 1.165 277 A CA 0.246 52.095 52.037 -0.312 0.000 0.806 277 A CB -0.116 19.055 19.000 0.286 0.000 0.847 277 A HN 0.681 nan 8.150 nan 0.000 0.482 278 E N 0.108 120.054 120.200 -0.424 0.000 2.057 278 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 278 E C 1.593 177.870 176.600 -0.538 0.000 0.969 278 E CA 1.004 57.202 56.400 -0.338 0.000 0.812 278 E CB 0.003 29.589 29.700 -0.189 0.000 0.777 278 E HN 0.648 nan 8.360 nan 0.000 0.455 279 N N -0.206 118.159 118.700 -0.559 0.000 2.272 279 N HA -0.028 4.712 4.740 -0.001 0.000 0.195 279 N C 0.556 175.716 175.510 -0.582 0.000 1.048 279 N CA 1.296 54.083 53.050 -0.438 0.000 0.912 279 N CB 0.258 38.581 38.487 -0.273 0.000 1.096 279 N HN -0.067 nan 8.380 nan 0.000 0.471 280 N N -1.158 117.208 118.700 -0.556 0.000 2.240 280 N HA 0.277 5.017 4.740 -0.001 0.000 0.240 280 N C -1.203 174.187 175.510 -0.199 0.000 1.277 280 N CA -0.188 52.667 53.050 -0.325 0.000 0.873 280 N CB 0.531 38.941 38.487 -0.128 0.000 1.222 280 N HN 0.168 nan 8.380 nan 0.000 0.507 281 F N 0.600 120.391 119.950 -0.265 0.000 2.905 281 F HA -0.278 4.249 4.527 -0.001 0.000 0.291 281 F C -0.423 175.269 175.800 -0.181 0.000 1.002 281 F CA 0.206 58.005 58.000 -0.335 0.000 0.978 281 F CB -1.658 37.312 39.000 -0.051 0.000 1.036 281 F HN 0.183 nan 8.300 nan 0.000 0.820 282 D N -0.996 119.266 120.400 -0.230 0.000 2.547 282 D HA 0.699 5.338 4.640 -0.001 0.000 0.231 282 D C -0.762 175.425 176.300 -0.188 0.000 1.099 282 D CA -0.810 53.179 54.000 -0.018 0.000 0.901 282 D CB 0.940 41.792 40.800 0.088 0.000 1.478 282 D HN -0.084 nan 8.370 nan 0.000 0.471 283 F N -0.059 119.870 119.950 -0.035 0.000 2.420 283 F HA 0.484 5.010 4.527 -0.001 0.000 0.342 283 F C 0.679 176.334 175.800 -0.242 0.000 1.113 283 F CA -0.634 57.312 58.000 -0.090 0.000 1.059 283 F CB 1.508 40.494 39.000 -0.023 0.000 1.128 283 F HN 0.279 nan 8.300 nan 0.000 0.475 284 R N 2.660 122.987 120.500 -0.288 0.000 2.750 284 R HA 0.835 5.174 4.340 -0.001 0.000 0.281 284 R C -2.086 174.018 176.300 -0.327 0.000 0.972 284 R CA -1.174 54.614 56.100 -0.520 0.000 0.912 284 R CB 1.958 31.515 30.300 -1.237 0.000 1.187 284 R HN 0.535 nan 8.270 nan 0.000 0.464 285 L N 1.159 122.266 121.223 -0.193 0.000 2.322 285 L HA 0.536 4.875 4.340 -0.001 0.000 0.281 285 L C -0.120 176.716 176.870 -0.057 0.000 1.014 285 L CA -0.068 54.703 54.840 -0.115 0.000 0.815 285 L CB 1.962 44.002 42.059 -0.031 0.000 1.247 285 L HN 0.919 nan 8.230 nan 0.000 0.421 286 G N 1.993 110.767 108.800 -0.043 0.000 2.439 286 G HA2 0.369 4.329 3.960 -0.001 0.000 0.298 286 G HA3 0.369 4.329 3.960 -0.001 0.000 0.298 286 G C 0.392 175.220 174.900 -0.120 0.000 1.044 286 G CA 0.284 45.345 45.100 -0.066 0.000 1.168 286 G HN 0.780 nan 8.290 nan 0.000 0.433 287 T N -0.220 114.188 114.554 -0.245 0.000 3.248 287 T HA 0.251 4.600 4.350 -0.001 0.000 0.271 287 T C 1.983 176.490 174.700 -0.322 0.000 1.005 287 T CA 0.327 62.247 62.100 -0.301 0.000 0.902 287 T CB 1.014 69.420 68.868 -0.770 0.000 1.102 287 T HN 0.403 nan 8.240 nan 0.000 0.548 288 G N 2.589 111.232 108.800 -0.262 0.000 2.517 288 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.222 288 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.222 288 G C 1.629 176.378 174.900 -0.251 0.000 1.109 288 G CA 0.357 45.306 45.100 -0.253 0.000 0.746 288 G HN 0.423 nan 8.290 nan 0.000 0.576 289 K N 0.036 120.274 120.400 -0.270 0.000 2.360 289 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 289 K C 1.994 178.343 176.600 -0.418 0.000 1.046 289 K CA 0.400 56.483 56.287 -0.339 0.000 0.945 289 K CB -0.130 32.169 32.500 -0.335 0.000 0.750 289 K HN 0.401 nan 8.250 nan 0.000 0.464 290 L N 0.393 121.362 121.223 -0.424 0.000 2.607 290 L HA 0.116 4.455 4.340 -0.001 0.000 0.228 290 L C 1.103 177.852 176.870 -0.203 0.000 1.123 290 L CA -0.281 54.369 54.840 -0.318 0.000 0.890 290 L CB -0.030 41.856 42.059 -0.289 0.000 1.103 290 L HN 0.048 nan 8.230 nan 0.000 0.468 291 R N 0.505 120.860 120.500 -0.241 0.000 2.585 291 R HA -0.116 4.223 4.340 -0.001 0.000 0.275 291 R C 0.018 176.203 176.300 -0.192 0.000 1.018 291 R CA 0.422 56.327 56.100 -0.324 0.000 1.072 291 R CB 0.058 30.116 30.300 -0.404 0.000 0.953 291 R HN 0.201 nan 8.270 nan 0.000 0.419 292 Y N -0.284 119.981 120.300 -0.058 0.000 4.851 292 Y HA -0.357 4.192 4.550 -0.001 0.000 0.235 292 Y C 1.664 177.539 175.900 -0.042 0.000 0.998 292 Y CA 1.219 59.293 58.100 -0.043 0.000 1.980 292 Y CB -1.929 36.501 38.460 -0.049 0.000 1.561 292 Y HN 0.840 nan 8.280 nan 0.000 0.585 293 T N -3.720 110.867 114.554 0.055 0.000 3.067 293 T HA 0.346 4.696 4.350 -0.001 0.000 0.261 293 T C 1.914 176.639 174.700 0.040 0.000 1.110 293 T CA 0.947 63.065 62.100 0.029 0.000 1.113 293 T CB 0.242 69.096 68.868 -0.023 0.000 0.917 293 T HN 1.305 nan 8.240 nan 0.000 0.499 294 G N 1.043 109.873 108.800 0.051 0.000 2.168 294 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.263 294 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.263 294 G C 0.996 175.932 174.900 0.062 0.000 0.977 294 G CA 0.813 45.947 45.100 0.056 0.000 0.659 294 G HN 1.387 nan 8.290 nan 0.000 0.533 295 V N -3.246 116.709 119.914 0.067 0.000 3.217 295 V HA 0.660 4.780 4.120 -0.001 0.000 0.264 295 V C 1.090 177.252 176.094 0.113 0.000 1.135 295 V CA 1.517 63.870 62.300 0.087 0.000 1.142 295 V CB -0.197 31.683 31.823 0.095 0.000 0.754 295 V HN 1.931 nan 8.190 nan 0.000 0.484 296 A N -0.186 122.706 122.820 0.121 0.000 2.515 296 A HA 0.834 5.154 4.320 -0.001 0.000 0.298 296 A C -0.609 177.029 177.584 0.091 0.000 1.059 296 A CA -0.945 51.166 52.037 0.123 0.000 0.698 296 A CB 1.829 20.943 19.000 0.190 0.000 1.289 296 A HN 0.392 nan 8.150 nan 0.000 0.404 297 K N 0.475 120.914 120.400 0.066 0.000 2.433 297 K HA 0.631 4.950 4.320 -0.001 0.000 0.252 297 K C -0.490 176.136 176.600 0.044 0.000 1.015 297 K CA -0.824 55.498 56.287 0.057 0.000 0.860 297 K CB 2.005 34.535 32.500 0.050 0.000 1.359 297 K HN 0.645 nan 8.250 nan 0.000 0.452 298 S N 2.226 117.960 115.700 0.057 0.000 2.558 298 S HA -0.031 4.439 4.470 -0.001 0.000 0.291 298 S C 0.552 175.178 174.600 0.043 0.000 1.306 298 S CA 0.010 58.242 58.200 0.053 0.000 1.056 298 S CB -0.062 63.188 63.200 0.083 0.000 0.836 298 S HN 0.830 nan 8.310 nan 0.000 0.504 299 N N -0.366 118.363 118.700 0.048 0.000 2.967 299 N HA -0.142 4.598 4.740 -0.001 0.000 0.218 299 N C -0.645 174.940 175.510 0.126 0.000 0.870 299 N CA 1.294 54.389 53.050 0.074 0.000 1.030 299 N CB -1.255 37.259 38.487 0.045 0.000 1.027 299 N HN 0.602 nan 8.380 nan 0.000 0.603 300 D N 0.896 121.347 120.400 0.085 0.000 2.354 300 D HA 0.333 4.973 4.640 -0.001 0.000 0.238 300 D C 0.872 177.255 176.300 0.138 0.000 1.250 300 D CA 0.271 54.351 54.000 0.133 0.000 0.911 300 D CB 0.764 41.613 40.800 0.081 0.000 1.163 300 D HN 0.177 nan 8.370 nan 0.000 0.456 301 I N 0.335 121.001 120.570 0.160 0.000 2.530 301 I HA 0.429 4.599 4.170 -0.001 0.000 0.297 301 I C -0.280 175.864 176.117 0.045 0.000 1.011 301 I CA -0.784 60.542 61.300 0.043 0.000 1.107 301 I CB 1.805 39.787 38.000 -0.031 0.000 1.285 301 I HN 0.279 nan 8.210 nan 0.000 0.436 302 A N 4.983 127.797 122.820 -0.010 0.000 2.292 302 A HA 0.855 5.175 4.320 -0.001 0.000 0.319 302 A C -0.487 177.125 177.584 0.047 0.000 1.206 302 A CA -0.473 51.604 52.037 0.066 0.000 0.835 302 A CB 1.015 20.056 19.000 0.067 0.000 1.164 302 A HN 0.747 nan 8.150 nan 0.000 0.505 303 A N 2.817 125.684 122.820 0.079 0.000 2.287 303 A HA 0.685 5.004 4.320 -0.001 0.000 0.317 303 A C -0.656 176.916 177.584 -0.021 0.000 1.220 303 A CA -0.324 51.676 52.037 -0.060 0.000 0.835 303 A CB 0.148 19.093 19.000 -0.093 0.000 1.180 303 A HN 0.716 nan 8.150 nan 0.000 0.500 304 I N 2.425 122.973 120.570 -0.037 0.000 2.354 304 I HA 0.294 4.463 4.170 -0.001 0.000 0.286 304 I C -0.083 176.110 176.117 0.128 0.000 1.007 304 I CA 0.072 61.438 61.300 0.109 0.000 1.167 304 I CB 2.092 40.233 38.000 0.235 0.000 1.320 304 I HN 0.521 nan 8.210 nan 0.000 0.458 305 T N 6.098 120.691 114.554 0.065 0.000 2.758 305 T HA 0.342 4.691 4.350 -0.001 0.000 0.285 305 T C -0.034 174.624 174.700 -0.071 0.000 0.981 305 T CA -0.549 61.496 62.100 -0.091 0.000 0.965 305 T CB 0.892 69.618 68.868 -0.236 0.000 0.927 305 T HN 0.439 nan 8.240 nan 0.000 0.448 306 R N 2.894 123.283 120.500 -0.185 0.000 2.234 306 R HA 0.392 4.732 4.340 -0.001 0.000 0.324 306 R C 0.805 176.836 176.300 -0.449 0.000 1.054 306 R CA -0.212 55.520 56.100 -0.614 0.000 0.912 306 R CB 0.337 30.172 30.300 -0.775 0.000 1.030 306 R HN 0.570 nan 8.270 nan 0.000 0.455 307 V N 0.789 120.443 119.914 -0.432 0.000 3.502 307 V HA 0.534 4.653 4.120 -0.001 0.000 0.288 307 V C 0.328 176.293 176.094 -0.215 0.000 1.461 307 V CA 0.495 62.652 62.300 -0.238 0.000 1.029 307 V CB 0.645 32.412 31.823 -0.093 0.000 0.843 307 V HN 0.728 nan 8.190 nan 0.000 0.438 308 G N 0.081 108.692 108.800 -0.314 0.000 2.645 308 G HA2 0.375 4.334 3.960 -0.001 0.000 0.292 308 G HA3 0.375 4.334 3.960 -0.001 0.000 0.292 308 G C -0.358 174.370 174.900 -0.287 0.000 1.415 308 G CA 0.348 45.311 45.100 -0.228 0.000 0.785 308 G HN 0.035 nan 8.290 nan 0.000 0.483 309 D N -0.806 119.495 120.400 -0.165 0.000 2.182 309 D HA -0.061 4.578 4.640 -0.001 0.000 0.201 309 D C 1.670 177.918 176.300 -0.087 0.000 0.986 309 D CA 2.184 56.110 54.000 -0.123 0.000 0.847 309 D CB 0.286 41.061 40.800 -0.040 0.000 0.942 309 D HN 0.178 nan 8.370 nan 0.000 0.467 310 S N -0.822 114.842 115.700 -0.060 0.000 2.937 310 S HA 0.175 4.644 4.470 -0.001 0.000 0.252 310 S C -1.212 173.442 174.600 0.091 0.000 1.022 310 S CA -0.582 57.677 58.200 0.098 0.000 1.079 310 S CB 0.536 63.785 63.200 0.081 0.000 1.035 310 S HN 0.173 nan 8.310 nan 0.000 0.594 311 D N 1.068 121.369 120.400 -0.165 0.000 2.391 311 D HA 0.519 5.158 4.640 -0.001 0.000 0.245 311 D C -0.910 175.168 176.300 -0.369 0.000 1.069 311 D CA -0.045 53.880 54.000 -0.126 0.000 0.831 311 D CB 1.097 41.829 40.800 -0.112 0.000 1.204 311 D HN 0.145 nan 8.370 nan 0.000 0.503 312 Y N 0.030 120.286 120.300 -0.073 0.000 2.605 312 Y HA 0.390 4.940 4.550 -0.001 0.000 0.343 312 Y C 0.290 176.158 175.900 -0.055 0.000 1.036 312 Y CA -0.946 57.109 58.100 -0.075 0.000 1.065 312 Y CB 1.923 40.346 38.460 -0.061 0.000 1.288 312 Y HN 0.086 nan 8.280 nan 0.000 0.481 313 E N 1.891 122.169 120.200 0.130 0.000 2.234 313 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 313 E C -1.663 175.000 176.600 0.104 0.000 0.877 313 E CA -0.885 55.578 56.400 0.105 0.000 0.758 313 E CB 3.109 32.917 29.700 0.181 0.000 1.170 313 E HN 0.448 nan 8.360 nan 0.000 0.415 314 L N 2.999 124.249 121.223 0.046 0.000 2.341 314 L HA 0.548 4.887 4.340 -0.001 0.000 0.278 314 L C -1.009 175.980 176.870 0.198 0.000 1.005 314 L CA -0.487 54.409 54.840 0.094 0.000 0.818 314 L CB 0.915 42.961 42.059 -0.023 0.000 1.259 314 L HN 0.450 nan 8.230 nan 0.000 0.418 315 R N 5.355 126.000 120.500 0.242 0.000 2.621 315 R HA 0.558 4.898 4.340 -0.001 0.000 0.292 315 R C -1.196 175.258 176.300 0.256 0.000 0.969 315 R CA -0.911 55.348 56.100 0.265 0.000 0.887 315 R CB 2.102 32.594 30.300 0.321 0.000 1.180 315 R HN 0.466 nan 8.270 nan 0.000 0.450 316 I N 4.537 125.249 120.570 0.238 0.000 2.371 316 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 316 I C 0.101 176.329 176.117 0.185 0.000 1.028 316 I CA -0.418 61.007 61.300 0.208 0.000 1.345 316 I CB 0.965 39.084 38.000 0.198 0.000 1.407 316 I HN 0.468 nan 8.210 nan 0.000 0.501 317 I N 6.605 127.288 120.570 0.188 0.000 2.328 317 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 317 I C 0.554 176.812 176.117 0.234 0.000 1.012 317 I CA -0.809 60.611 61.300 0.202 0.000 1.195 317 I CB 0.711 38.836 38.000 0.208 0.000 1.350 317 I HN 0.314 nan 8.210 nan 0.000 0.464 318 K N 6.325 126.820 120.400 0.158 0.000 2.322 318 K HA 0.139 4.459 4.320 -0.001 0.000 0.283 318 K C 0.482 177.064 176.600 -0.030 0.000 1.042 318 K CA -0.346 55.990 56.287 0.081 0.000 0.958 318 K CB 1.032 33.561 32.500 0.049 0.000 0.984 318 K HN 0.611 nan 8.250 nan 0.000 0.473 319 Q N 0.363 120.027 119.800 -0.226 0.000 2.386 319 Q HA 0.127 4.466 4.340 -0.001 0.000 0.282 319 Q C 0.667 176.466 176.000 -0.336 0.000 1.050 319 Q CA 0.654 56.042 55.803 -0.691 0.000 0.918 319 Q CB 0.196 28.662 28.738 -0.454 0.000 1.266 319 Q HN 0.835 nan 8.270 nan 0.000 0.423 320 G N 0.892 109.497 108.800 -0.324 0.000 2.217 320 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.246 320 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.246 320 G C 0.271 175.148 174.900 -0.040 0.000 0.990 320 G CA 0.264 45.293 45.100 -0.118 0.000 0.627 320 G HN 0.899 nan 8.290 nan 0.000 0.522 321 T N 0.920 115.465 114.554 -0.015 0.000 2.899 321 T HA 0.570 4.920 4.350 -0.001 0.000 0.284 321 T C -0.596 174.154 174.700 0.084 0.000 1.004 321 T CA -0.853 61.273 62.100 0.044 0.000 1.043 321 T CB 1.486 70.391 68.868 0.062 0.000 1.013 321 T HN -0.041 nan 8.240 nan 0.000 0.518 322 P HA 0.015 nan 4.420 nan 0.000 0.217 322 P C 1.044 178.395 177.300 0.085 0.000 1.151 322 P CA 0.864 64.005 63.100 0.068 0.000 0.828 322 P CB 0.178 31.903 31.700 0.042 0.000 0.788 323 E N -1.493 118.754 120.200 0.079 0.000 2.085 323 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 323 E C 2.133 178.811 176.600 0.128 0.000 0.994 323 E CA 1.077 57.524 56.400 0.078 0.000 0.801 323 E CB -0.957 28.775 29.700 0.052 0.000 0.743 323 E HN 0.407 nan 8.360 nan 0.000 0.453 324 H N -0.299 118.805 119.070 0.057 0.000 2.389 324 H HA 0.035 4.591 4.556 -0.001 0.000 0.299 324 H C 2.052 177.417 175.328 0.062 0.000 1.081 324 H CA 1.626 57.712 56.048 0.064 0.000 1.345 324 H CB 0.068 29.861 29.762 0.050 0.000 1.393 324 H HN 0.142 nan 8.280 nan 0.000 0.520 325 S N -0.095 115.749 115.700 0.239 0.000 2.402 325 S HA -0.110 4.360 4.470 -0.001 0.000 0.229 325 S C 2.050 176.708 174.600 0.097 0.000 1.021 325 S CA 1.122 59.420 58.200 0.164 0.000 0.974 325 S CB 0.009 63.283 63.200 0.122 0.000 0.800 325 S HN 0.560 nan 8.310 nan 0.000 0.484 326 Q N -0.259 119.601 119.800 0.101 0.000 2.187 326 Q HA 0.155 4.494 4.340 -0.001 0.000 0.199 326 Q C 1.975 178.090 176.000 0.192 0.000 0.957 326 Q CA 0.878 56.755 55.803 0.124 0.000 0.857 326 Q CB -0.002 28.801 28.738 0.108 0.000 0.929 326 Q HN 0.483 nan 8.270 nan 0.000 0.453 327 L N -0.022 121.277 121.223 0.127 0.000 2.307 327 L HA -0.054 4.285 4.340 -0.001 0.000 0.211 327 L C 1.850 178.781 176.870 0.101 0.000 1.099 327 L CA 0.338 55.269 54.840 0.151 0.000 0.816 327 L CB -0.061 42.044 42.059 0.076 0.000 0.952 327 L HN 0.152 nan 8.230 nan 0.000 0.455 328 D N 0.779 121.142 120.400 -0.061 0.000 2.133 328 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 328 D C -0.720 175.542 176.300 -0.062 0.000 0.997 328 D CA 1.467 55.386 54.000 -0.135 0.000 0.840 328 D CB -0.700 40.006 40.800 -0.157 0.000 0.947 328 D HN 0.167 nan 8.370 nan 0.000 0.452 329 P HA -0.061 nan 4.420 nan 0.000 0.226 329 P C 0.694 177.875 177.300 -0.198 0.000 1.153 329 P CA 0.815 63.843 63.100 -0.120 0.000 0.777 329 P CB -0.218 31.394 31.700 -0.147 0.000 0.794 330 Y N 0.179 120.421 120.300 -0.097 0.000 2.509 330 Y HA 0.118 4.668 4.550 -0.001 0.000 0.293 330 Y C 1.546 177.337 175.900 -0.181 0.000 1.133 330 Y CA 0.243 58.278 58.100 -0.109 0.000 1.283 330 Y CB -0.755 37.661 38.460 -0.075 0.000 1.001 330 Y HN -0.157 nan 8.280 nan 0.000 0.555 331 A N 0.853 123.627 122.820 -0.077 0.000 2.805 331 A HA 0.378 4.698 4.320 -0.001 0.000 0.301 331 A C 1.163 178.554 177.584 -0.323 0.000 1.557 331 A CA 0.110 52.021 52.037 -0.211 0.000 1.254 331 A CB -0.756 18.132 19.000 -0.187 0.000 1.114 331 A HN 0.307 nan 8.150 nan 0.000 0.553 332 V N -0.399 119.294 119.914 -0.367 0.000 3.644 332 V HA 0.212 4.332 4.120 -0.001 0.000 0.267 332 V C 0.568 176.404 176.094 -0.430 0.000 1.277 332 V CA 0.652 62.742 62.300 -0.350 0.000 1.096 332 V CB -0.136 31.552 31.823 -0.225 0.000 0.828 332 V HN 0.433 nan 8.190 nan 0.000 0.446 333 S N 1.318 116.636 115.700 -0.636 0.000 2.437 333 S HA 0.705 5.175 4.470 -0.001 0.000 0.305 333 S C -0.768 173.561 174.600 -0.452 0.000 1.109 333 S CA -0.249 57.616 58.200 -0.557 0.000 1.099 333 S CB 0.846 63.527 63.200 -0.865 0.000 1.004 333 S HN 0.338 nan 8.310 nan 0.000 0.475 334 F N 3.308 123.195 119.950 -0.105 0.000 2.456 334 F HA 0.385 4.912 4.527 -0.001 0.000 0.358 334 F C 0.637 176.501 175.800 0.107 0.000 1.095 334 F CA -0.612 57.391 58.000 0.004 0.000 1.216 334 F CB 0.370 39.369 39.000 -0.003 0.000 1.125 334 F HN 0.383 nan 8.300 nan 0.000 0.549 335 I N 1.894 122.647 120.570 0.304 0.000 2.406 335 I HA 0.808 4.977 4.170 -0.001 0.000 0.290 335 I C 0.396 176.614 176.117 0.168 0.000 0.999 335 I CA -0.913 60.541 61.300 0.255 0.000 1.124 335 I CB 1.094 39.241 38.000 0.245 0.000 1.289 335 I HN 0.783 nan 8.210 nan 0.000 0.441 336 G N 5.299 114.170 108.800 0.118 0.000 2.855 336 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.352 336 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.352 336 G C 0.052 174.989 174.900 0.062 0.000 1.415 336 G CA 0.305 45.437 45.100 0.053 0.000 0.871 336 G HN 1.003 nan 8.290 nan 0.000 0.543 337 N N -0.657 118.055 118.700 0.020 0.000 2.446 337 N HA 0.055 4.795 4.740 -0.001 0.000 0.179 337 N C 1.721 177.246 175.510 0.026 0.000 1.054 337 N CA 0.985 54.042 53.050 0.012 0.000 0.905 337 N CB 0.119 38.599 38.487 -0.011 0.000 0.973 337 N HN 0.538 nan 8.380 nan 0.000 0.448 338 R N 0.018 120.539 120.500 0.035 0.000 2.391 338 R HA 0.214 4.553 4.340 -0.001 0.000 0.249 338 R C 0.432 176.779 176.300 0.078 0.000 0.957 338 R CA 0.416 56.538 56.100 0.038 0.000 1.093 338 R CB 0.199 30.506 30.300 0.012 0.000 1.156 338 R HN 0.446 nan 8.270 nan 0.000 0.526 339 G N 1.279 110.166 108.800 0.145 0.000 2.194 339 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.236 339 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.236 339 G C 0.058 175.059 174.900 0.169 0.000 0.987 339 G CA -0.375 44.852 45.100 0.212 0.000 0.635 339 G HN 0.233 nan 8.290 nan 0.000 0.520 340 K N 0.813 121.286 120.400 0.122 0.000 2.448 340 K HA 0.451 4.770 4.320 -0.001 0.000 0.278 340 K C 0.639 177.248 176.600 0.015 0.000 1.009 340 K CA 0.392 56.719 56.287 0.067 0.000 0.995 340 K CB 0.467 33.015 32.500 0.080 0.000 0.917 340 K HN 0.379 nan 8.250 nan 0.000 0.481 341 R N 1.732 122.186 120.500 -0.077 0.000 2.808 341 R HA 0.517 4.857 4.340 -0.001 0.000 0.272 341 R C -0.952 175.317 176.300 -0.052 0.000 0.995 341 R CA -0.852 55.114 56.100 -0.224 0.000 0.917 341 R CB 1.413 31.410 30.300 -0.506 0.000 1.217 341 R HN 0.587 nan 8.270 nan 0.000 0.471 342 F N -1.796 118.009 119.950 -0.242 0.000 2.686 342 F HA 0.901 5.428 4.527 -0.001 0.000 0.311 342 F C -0.573 175.046 175.800 -0.301 0.000 1.128 342 F CA -0.783 57.058 58.000 -0.265 0.000 0.946 342 F CB 1.861 40.702 39.000 -0.265 0.000 1.336 342 F HN 0.676 nan 8.300 nan 0.000 0.457 343 G N -0.007 108.580 108.800 -0.355 0.000 2.430 343 G HA2 0.474 4.434 3.960 -0.001 0.000 0.300 343 G HA3 0.474 4.434 3.960 -0.001 0.000 0.300 343 G C -2.715 171.888 174.900 -0.495 0.000 1.330 343 G CA -1.014 43.824 45.100 -0.438 0.000 0.813 343 G HN 0.755 nan 8.290 nan 0.000 0.487 344 Y N -0.809 119.445 120.300 -0.077 0.000 2.487 344 Y HA 0.811 5.361 4.550 -0.001 0.000 0.337 344 Y C 0.377 176.244 175.900 -0.056 0.000 1.076 344 Y CA -0.787 57.239 58.100 -0.124 0.000 1.115 344 Y CB 2.436 40.810 38.460 -0.144 0.000 1.235 344 Y HN 0.560 nan 8.280 nan 0.000 0.468 345 I N 1.210 121.781 120.570 0.001 0.000 2.802 345 I HA 0.401 4.571 4.170 -0.001 0.000 0.298 345 I C -0.620 175.455 176.117 -0.069 0.000 1.176 345 I CA -0.735 60.498 61.300 -0.111 0.000 1.025 345 I CB 1.772 39.481 38.000 -0.485 0.000 1.243 345 I HN 0.764 nan 8.210 nan 0.000 0.424 346 S N 4.390 120.076 115.700 -0.024 0.000 2.579 346 S HA 0.159 4.628 4.470 -0.001 0.000 0.275 346 S C 0.663 175.263 174.600 -0.000 0.000 1.345 346 S CA -0.370 57.826 58.200 -0.008 0.000 1.031 346 S CB 0.931 64.144 63.200 0.021 0.000 0.892 346 S HN 0.741 nan 8.310 nan 0.000 0.529 347 N N 1.912 120.591 118.700 -0.036 0.000 2.166 347 N HA -0.092 4.647 4.740 -0.001 0.000 0.186 347 N C 1.488 177.097 175.510 0.165 0.000 1.019 347 N CA 1.587 54.601 53.050 -0.060 0.000 0.856 347 N CB -0.597 37.734 38.487 -0.260 0.000 0.993 347 N HN 0.764 nan 8.380 nan 0.000 0.426 348 E N 0.535 120.806 120.200 0.119 0.000 2.051 348 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 348 E C 1.851 178.526 176.600 0.125 0.000 0.991 348 E CA 1.063 57.544 56.400 0.134 0.000 0.799 348 E CB -0.215 29.533 29.700 0.080 0.000 0.748 348 E HN 0.326 nan 8.360 nan 0.000 0.449 349 E N -0.120 120.137 120.200 0.095 0.000 2.072 349 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 349 E C 1.676 178.322 176.600 0.078 0.000 0.985 349 E CA 0.740 57.181 56.400 0.068 0.000 0.801 349 E CB -0.321 29.400 29.700 0.034 0.000 0.750 349 E HN 0.273 nan 8.360 nan 0.000 0.452 350 F N 0.364 120.289 119.950 -0.042 0.000 2.102 350 F HA 0.029 4.556 4.527 -0.001 0.000 0.298 350 F C 2.045 177.926 175.800 0.134 0.000 1.105 350 F CA 2.000 59.993 58.000 -0.011 0.000 1.239 350 F CB -0.813 38.165 39.000 -0.037 0.000 0.991 350 F HN 0.106 nan 8.300 nan 0.000 0.474 351 G N 0.286 109.216 108.800 0.217 0.000 2.469 351 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.219 351 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.219 351 G C 1.875 176.728 174.900 -0.078 0.000 1.150 351 G CA 0.921 46.083 45.100 0.103 0.000 0.763 351 G HN 0.357 nan 8.290 nan 0.000 0.561 352 R N -0.399 120.088 120.500 -0.021 0.000 2.115 352 R HA 0.176 4.516 4.340 -0.001 0.000 0.226 352 R C 2.573 178.835 176.300 -0.063 0.000 1.100 352 R CA 0.626 56.706 56.100 -0.033 0.000 0.980 352 R CB -0.256 30.049 30.300 0.007 0.000 0.875 352 R HN 0.387 nan 8.270 nan 0.000 0.445 353 I N 1.004 121.521 120.570 -0.088 0.000 2.315 353 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 353 I C 2.000 178.026 176.117 -0.151 0.000 1.117 353 I CA 1.307 62.551 61.300 -0.094 0.000 1.404 353 I CB -0.013 37.944 38.000 -0.072 0.000 1.071 353 I HN 0.213 nan 8.210 nan 0.000 0.419 354 I N -2.405 118.000 120.570 -0.275 0.000 3.976 354 I HA 0.474 4.643 4.170 -0.001 0.000 0.337 354 I C 1.090 177.088 176.117 -0.198 0.000 1.359 354 I CA 0.010 61.151 61.300 -0.265 0.000 1.098 354 I CB 0.200 37.928 38.000 -0.453 0.000 1.027 354 I HN 0.131 nan 8.210 nan 0.000 0.394 355 G N 1.868 110.568 108.800 -0.167 0.000 2.295 355 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.287 355 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.287 355 G C -0.219 174.578 174.900 -0.172 0.000 1.055 355 G CA 0.333 45.354 45.100 -0.132 0.000 0.922 355 G HN 0.373 nan 8.290 nan 0.000 0.503 356 V N -0.261 119.504 119.914 -0.247 0.000 2.735 356 V HA 0.671 4.791 4.120 -0.001 0.000 0.310 356 V C 0.463 176.318 176.094 -0.399 0.000 1.061 356 V CA -0.494 61.583 62.300 -0.372 0.000 0.913 356 V CB 2.267 33.745 31.823 -0.575 0.000 1.005 356 V HN 0.304 nan 8.190 nan 0.000 0.428 357 T N 5.382 119.723 114.554 -0.355 0.000 2.733 357 T HA 0.569 4.919 4.350 -0.001 0.000 0.294 357 T C -0.394 174.111 174.700 -0.325 0.000 0.956 357 T CA 0.171 62.128 62.100 -0.238 0.000 0.987 357 T CB -0.043 68.752 68.868 -0.122 0.000 0.920 357 T HN 0.283 nan 8.240 nan 0.000 0.470 358 F N 0.000 119.960 119.950 0.016 0.000 2.286 358 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 358 F CA 0.000 58.014 58.000 0.023 0.000 1.383 358 F CB 0.000 39.028 39.000 0.046 0.000 1.145 358 F HN 0.000 nan 8.300 nan 0.000 0.574