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 3jtl_1_I DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.131 62.100 0.052 0.000 1.349 1 T CB 0.000 68.900 68.868 0.053 0.000 0.612 2 T N 2.425 117.010 114.554 0.051 0.000 2.937 2 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 2 T C -0.432 174.288 174.700 0.033 0.000 0.991 2 T CA -0.727 61.406 62.100 0.053 0.000 0.990 2 T CB 1.573 70.473 68.868 0.054 0.000 0.991 2 T HN 0.905 nan 8.240 nan 0.000 0.440 3 T N -0.046 114.527 114.554 0.032 0.000 2.893 3 T HA 0.860 5.210 4.350 -0.000 0.000 0.291 3 T C -1.029 173.669 174.700 -0.002 0.000 1.028 3 T CA -0.831 61.281 62.100 0.021 0.000 0.995 3 T CB 1.930 70.823 68.868 0.041 0.000 1.051 3 T HN 0.530 nan 8.240 nan 0.000 0.470 4 V N 0.844 120.747 119.914 -0.018 0.000 2.971 4 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 4 V C -0.534 175.544 176.094 -0.027 0.000 1.130 4 V CA 0.020 62.286 62.300 -0.055 0.000 0.964 4 V CB 1.996 33.759 31.823 -0.100 0.000 1.029 4 V HN 1.523 nan 8.190 nan 0.000 0.427 5 G N 5.660 114.444 108.800 -0.028 0.000 2.732 5 G HA2 0.715 4.675 3.960 -0.000 0.000 0.295 5 G HA3 0.715 4.675 3.960 -0.000 0.000 0.295 5 G C -1.303 173.601 174.900 0.007 0.000 1.456 5 G CA -0.328 44.777 45.100 0.008 0.000 1.050 5 G HN 1.421 nan 8.290 nan 0.000 0.525 6 I N -0.134 120.450 120.570 0.023 0.000 2.730 6 I HA 0.882 5.052 4.170 -0.000 0.000 0.298 6 I C -0.136 176.032 176.117 0.084 0.000 1.089 6 I CA -0.950 60.382 61.300 0.053 0.000 1.041 6 I CB 2.754 40.800 38.000 0.078 0.000 1.235 6 I HN 0.506 nan 8.210 nan 0.000 0.423 7 T N 3.284 117.903 114.554 0.109 0.000 2.925 7 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 7 T C -0.352 174.440 174.700 0.153 0.000 1.021 7 T CA -0.551 61.603 62.100 0.091 0.000 1.042 7 T CB 1.867 70.750 68.868 0.025 0.000 1.037 7 T HN 0.703 nan 8.240 nan 0.000 0.481 8 L N 0.515 121.785 121.223 0.077 0.000 2.532 8 L HA 0.562 4.902 4.340 -0.000 0.000 0.245 8 L C 1.793 178.669 176.870 0.010 0.000 1.319 8 L CA -1.236 53.636 54.840 0.054 0.000 1.365 8 L CB 0.702 42.780 42.059 0.031 0.000 1.736 8 L HN 0.627 nan 8.230 nan 0.000 0.517 9 K N -0.078 120.317 120.400 -0.008 0.000 1.973 9 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 9 K C -0.025 176.559 176.600 -0.026 0.000 1.047 9 K CA 1.823 58.098 56.287 -0.020 0.000 0.937 9 K CB 0.168 32.654 32.500 -0.023 0.000 0.721 9 K HN 0.438 nan 8.250 nan 0.000 0.440 10 D N -0.816 119.572 120.400 -0.021 0.000 2.819 10 D HA 0.294 4.934 4.640 -0.000 0.000 0.326 10 D C -1.304 174.987 176.300 -0.015 0.000 1.408 10 D CA 0.042 54.027 54.000 -0.025 0.000 0.811 10 D CB 1.296 42.081 40.800 -0.025 0.000 1.148 10 D HN 0.236 nan 8.370 nan 0.000 0.457 11 A N -0.354 122.463 122.820 -0.006 0.000 2.609 11 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 11 A C -1.282 176.314 177.584 0.019 0.000 1.096 11 A CA -0.582 51.459 52.037 0.007 0.000 0.684 11 A CB 1.822 20.825 19.000 0.003 0.000 1.282 11 A HN -0.055 nan 8.150 nan 0.000 0.412 12 V N 1.050 120.981 119.914 0.028 0.000 2.709 12 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 12 V C -0.925 175.180 176.094 0.017 0.000 1.062 12 V CA -0.203 62.121 62.300 0.040 0.000 0.901 12 V CB 1.722 33.587 31.823 0.069 0.000 1.003 12 V HN 0.712 nan 8.190 nan 0.000 0.425 13 I N 5.003 125.583 120.570 0.018 0.000 2.466 13 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 13 I C -0.514 175.601 176.117 -0.004 0.000 1.026 13 I CA -0.359 60.935 61.300 -0.010 0.000 1.078 13 I CB 1.887 39.883 38.000 -0.007 0.000 1.249 13 I HN 0.400 nan 8.210 nan 0.000 0.429 14 M N 5.338 124.926 119.600 -0.020 0.000 2.465 14 M HA 0.833 5.313 4.480 -0.000 0.000 0.316 14 M C -0.711 175.576 176.300 -0.021 0.000 1.121 14 M CA -0.611 54.689 55.300 -0.000 0.000 0.934 14 M CB 2.546 35.169 32.600 0.039 0.000 1.692 14 M HN 0.667 nan 8.290 nan 0.000 0.444 15 A N 1.370 124.181 122.820 -0.015 0.000 2.549 15 A HA 0.931 5.251 4.320 -0.000 0.000 0.297 15 A C -0.537 177.039 177.584 -0.014 0.000 1.061 15 A CA -0.544 51.479 52.037 -0.023 0.000 0.690 15 A CB 1.869 20.850 19.000 -0.031 0.000 1.287 15 A HN 0.865 nan 8.150 nan 0.000 0.402 16 T N -1.313 113.231 114.554 -0.018 0.000 2.716 16 T HA 0.843 5.193 4.350 -0.000 0.000 0.286 16 T C -0.446 174.244 174.700 -0.017 0.000 1.052 16 T CA -0.206 61.887 62.100 -0.011 0.000 1.024 16 T CB 1.529 70.391 68.868 -0.010 0.000 1.349 16 T HN 1.024 nan 8.240 nan 0.000 0.525 17 E N -0.378 119.816 120.200 -0.010 0.000 2.412 17 E HA 0.617 4.967 4.350 -0.000 0.000 0.255 17 E C -0.125 176.468 176.600 -0.012 0.000 0.933 17 E CA -1.159 55.234 56.400 -0.013 0.000 0.823 17 E CB 0.970 30.666 29.700 -0.007 0.000 1.352 17 E HN 0.525 nan 8.360 nan 0.000 0.406 18 R N -0.243 120.251 120.500 -0.011 0.000 2.596 18 R HA 0.277 4.617 4.340 -0.000 0.000 0.369 18 R C -0.088 176.216 176.300 0.007 0.000 1.042 18 R CA -0.329 55.765 56.100 -0.010 0.000 1.120 18 R CB 0.467 30.755 30.300 -0.019 0.000 1.353 18 R HN 0.436 nan 8.270 nan 0.000 0.564 19 R N 1.055 121.562 120.500 0.011 0.000 2.404 19 R HA 0.348 4.688 4.340 -0.000 0.000 0.291 19 R C -0.902 175.412 176.300 0.023 0.000 1.025 19 R CA -0.195 55.915 56.100 0.016 0.000 0.991 19 R CB 1.169 31.474 30.300 0.008 0.000 1.053 19 R HN -0.190 nan 8.270 nan 0.000 0.479 20 V N 4.123 124.052 119.914 0.026 0.000 2.443 20 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 20 V C -0.373 175.698 176.094 -0.038 0.000 1.021 20 V CA -0.742 61.574 62.300 0.027 0.000 0.848 20 V CB 1.698 33.580 31.823 0.098 0.000 0.998 20 V HN 1.011 nan 8.190 nan 0.000 0.424 21 T N 2.858 117.390 114.554 -0.036 0.000 2.855 21 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 21 T C -0.388 174.274 174.700 -0.063 0.000 1.007 21 T CA -0.857 61.200 62.100 -0.070 0.000 1.009 21 T CB 1.751 70.611 68.868 -0.014 0.000 0.983 21 T HN 0.323 nan 8.240 nan 0.000 0.455 22 M N 2.733 122.272 119.600 -0.101 0.000 2.480 22 M HA 0.439 4.919 4.480 -0.000 0.000 0.320 22 M C 0.201 176.532 176.300 0.051 0.000 1.141 22 M CA -0.106 55.177 55.300 -0.028 0.000 1.102 22 M CB -0.559 32.012 32.600 -0.049 0.000 1.249 22 M HN 1.159 nan 8.290 nan 0.000 0.446 23 E N 2.163 122.394 120.200 0.051 0.000 2.684 23 E HA -0.286 4.064 4.350 -0.000 0.000 0.278 23 E C 0.379 177.025 176.600 0.077 0.000 1.319 23 E CA 1.819 58.260 56.400 0.069 0.000 1.404 23 E CB -0.693 29.057 29.700 0.083 0.000 1.935 23 E HN 0.814 nan 8.360 nan 0.000 0.581 24 N N 0.495 119.255 118.700 0.100 0.000 2.398 24 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 24 N C 0.153 175.760 175.510 0.161 0.000 1.122 24 N CA 0.360 53.468 53.050 0.097 0.000 0.866 24 N CB 0.164 38.694 38.487 0.071 0.000 0.970 24 N HN 0.146 nan 8.380 nan 0.000 0.462 25 F N 2.262 122.205 119.950 -0.013 0.000 2.390 25 F HA 0.429 4.956 4.527 -0.000 0.000 0.361 25 F C -0.316 175.461 175.800 -0.037 0.000 1.124 25 F CA -2.573 55.412 58.000 -0.025 0.000 1.149 25 F CB 0.114 39.097 39.000 -0.028 0.000 1.160 25 F HN -0.075 nan 8.300 nan 0.000 0.501 26 I N 8.610 129.229 120.570 0.082 0.000 2.357 26 I HA -0.042 4.128 4.170 -0.000 0.000 0.300 26 I C 1.514 177.391 176.117 -0.399 0.000 1.159 26 I CA 0.032 61.255 61.300 -0.129 0.000 1.339 26 I CB 0.362 38.353 38.000 -0.014 0.000 1.458 26 I HN 0.684 nan 8.210 nan 0.000 0.577 27 M N 4.071 123.258 119.600 -0.687 0.000 2.123 27 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 27 M C 0.488 176.292 176.300 -0.826 0.000 1.069 27 M CA 1.542 56.270 55.300 -0.952 0.000 1.133 27 M CB -0.107 31.900 32.600 -0.987 0.000 1.356 27 M HN 0.512 nan 8.290 nan 0.000 0.415 28 H N -0.284 118.690 119.070 -0.159 0.000 2.667 28 H HA 0.281 4.837 4.556 -0.000 0.000 0.353 28 H C -0.121 175.172 175.328 -0.059 0.000 1.072 28 H CA -0.360 55.637 56.048 -0.086 0.000 1.214 28 H CB 1.156 30.878 29.762 -0.066 0.000 1.600 28 H HN 0.051 nan 8.280 nan 0.000 0.527 29 K N 0.921 121.366 120.400 0.075 0.000 2.444 29 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 29 K C 0.543 177.162 176.600 0.031 0.000 1.024 29 K CA 0.253 56.561 56.287 0.035 0.000 1.077 29 K CB 0.742 33.255 32.500 0.022 0.000 0.833 29 K HN 0.370 nan 8.250 nan 0.000 0.517 30 N N 0.780 119.506 118.700 0.044 0.000 2.595 30 N HA 0.064 4.804 4.740 -0.000 0.000 0.291 30 N C -0.585 174.916 175.510 -0.014 0.000 1.706 30 N CA -0.071 52.984 53.050 0.008 0.000 0.867 30 N CB 1.155 39.645 38.487 0.004 0.000 1.414 30 N HN 0.118 nan 8.380 nan 0.000 0.492 31 G N 0.502 109.299 108.800 -0.006 0.000 2.588 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.281 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.281 31 G C -0.424 174.450 174.900 -0.044 0.000 1.236 31 G CA -0.144 44.941 45.100 -0.026 0.000 0.969 31 G HN 0.153 nan 8.290 nan 0.000 0.504 32 K N -0.473 119.896 120.400 -0.052 0.000 2.463 32 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 32 K C -0.105 176.390 176.600 -0.175 0.000 0.942 32 K CA -0.589 55.594 56.287 -0.172 0.000 0.814 32 K CB 1.110 33.450 32.500 -0.266 0.000 1.122 32 K HN 0.394 nan 8.250 nan 0.000 0.425 33 K N 3.150 123.431 120.400 -0.199 0.000 2.438 33 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 33 K C -0.580 175.985 176.600 -0.058 0.000 1.081 33 K CA -0.355 55.916 56.287 -0.028 0.000 1.053 33 K CB 0.643 33.161 32.500 0.030 0.000 0.908 33 K HN 0.276 nan 8.250 nan 0.000 0.556 34 L N 0.749 121.777 121.223 -0.325 0.000 2.356 34 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 34 L C -1.573 175.043 176.870 -0.424 0.000 0.996 34 L CA -0.528 54.214 54.840 -0.163 0.000 0.822 34 L CB 0.776 42.792 42.059 -0.071 0.000 1.256 34 L HN -0.129 nan 8.230 nan 0.000 0.413 35 F N 2.535 122.521 119.950 0.059 0.000 2.578 35 F HA 0.472 4.999 4.527 -0.000 0.000 0.311 35 F C -0.169 175.561 175.800 -0.116 0.000 1.094 35 F CA -0.525 57.465 58.000 -0.017 0.000 0.923 35 F CB 1.962 40.938 39.000 -0.041 0.000 1.230 35 F HN 0.470 nan 8.300 nan 0.000 0.450 36 Q N 3.754 123.447 119.800 -0.179 0.000 2.279 36 Q HA 0.464 4.804 4.340 -0.000 0.000 0.256 36 Q C 0.197 176.060 176.000 -0.229 0.000 0.937 36 Q CA -0.177 55.271 55.803 -0.591 0.000 0.933 36 Q CB 1.020 29.067 28.738 -1.152 0.000 1.189 36 Q HN 0.884 nan 8.270 nan 0.000 0.417 37 I N -0.521 119.953 120.570 -0.159 0.000 4.240 37 I HA 0.527 4.697 4.170 -0.000 0.000 0.331 37 I C -0.267 175.797 176.117 -0.088 0.000 1.381 37 I CA -0.288 60.956 61.300 -0.092 0.000 1.136 37 I CB 0.778 38.746 38.000 -0.054 0.000 1.137 37 I HN 0.387 nan 8.210 nan 0.000 0.411 38 D N 0.007 120.343 120.400 -0.106 0.000 2.838 38 D HA 0.279 4.919 4.640 -0.000 0.000 0.334 38 D C 0.650 176.859 176.300 -0.152 0.000 1.315 38 D CA -0.041 53.904 54.000 -0.092 0.000 0.917 38 D CB 1.803 42.580 40.800 -0.037 0.000 1.435 38 D HN -0.176 nan 8.370 nan 0.000 0.517 39 T N -0.394 114.030 114.554 -0.217 0.000 2.777 39 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 39 T C 0.590 174.953 174.700 -0.562 0.000 1.040 39 T CA 1.469 63.276 62.100 -0.488 0.000 1.141 39 T CB -0.183 68.217 68.868 -0.781 0.000 0.868 39 T HN 0.329 nan 8.240 nan 0.000 0.444 40 Y N 1.103 121.453 120.300 0.083 0.000 2.698 40 Y HA 0.410 4.960 4.550 -0.000 0.000 0.261 40 Y C 0.105 176.085 175.900 0.134 0.000 1.104 40 Y CA -0.886 57.287 58.100 0.122 0.000 1.145 40 Y CB 0.078 38.595 38.460 0.095 0.000 1.191 40 Y HN -0.027 nan 8.280 nan 0.000 0.564 41 T N -0.248 114.424 114.554 0.197 0.000 2.916 41 T HA 0.746 5.096 4.350 -0.000 0.000 0.298 41 T C 0.140 174.928 174.700 0.146 0.000 1.031 41 T CA -0.822 61.378 62.100 0.166 0.000 0.993 41 T CB 1.993 70.911 68.868 0.084 0.000 1.045 41 T HN 0.351 nan 8.240 nan 0.000 0.454 42 G N 1.393 110.324 108.800 0.220 0.000 2.605 42 G HA2 0.773 4.732 3.960 -0.000 0.000 0.296 42 G HA3 0.773 4.732 3.960 -0.000 0.000 0.296 42 G C -1.548 173.460 174.900 0.179 0.000 1.304 42 G CA -0.764 44.479 45.100 0.238 0.000 0.941 42 G HN 0.705 nan 8.290 nan 0.000 0.475 43 M N 1.293 121.001 119.600 0.181 0.000 2.446 43 M HA 0.553 5.033 4.480 -0.000 0.000 0.294 43 M C -0.514 175.904 176.300 0.197 0.000 1.158 43 M CA -0.657 54.733 55.300 0.151 0.000 0.899 43 M CB 2.538 35.195 32.600 0.096 0.000 1.687 43 M HN 0.723 nan 8.290 nan 0.000 0.455 44 T N 2.639 117.284 114.554 0.151 0.000 2.856 44 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 44 T C -0.615 174.163 174.700 0.130 0.000 1.008 44 T CA -0.783 61.406 62.100 0.149 0.000 0.997 44 T CB 1.126 70.054 68.868 0.100 0.000 0.992 44 T HN 0.645 nan 8.240 nan 0.000 0.454 45 I N 0.381 121.040 120.570 0.149 0.000 2.509 45 I HA 0.935 5.105 4.170 -0.000 0.000 0.293 45 I C -0.434 175.738 176.117 0.090 0.000 1.020 45 I CA -1.360 60.006 61.300 0.110 0.000 1.088 45 I CB 1.689 39.761 38.000 0.120 0.000 1.267 45 I HN 0.961 nan 8.210 nan 0.000 0.430 46 A N 3.864 126.725 122.820 0.068 0.000 2.515 46 A HA 1.043 5.363 4.320 -0.000 0.000 0.296 46 A C 0.082 177.697 177.584 0.053 0.000 1.094 46 A CA -0.185 51.889 52.037 0.062 0.000 0.718 46 A CB 1.154 20.191 19.000 0.062 0.000 1.307 46 A HN 2.019 nan 8.150 nan 0.000 0.408 47 G N -0.845 107.985 108.800 0.050 0.000 2.428 47 G HA2 0.336 4.296 3.960 -0.000 0.000 0.202 47 G HA3 0.336 4.296 3.960 -0.000 0.000 0.202 47 G C -0.706 174.219 174.900 0.042 0.000 1.247 47 G CA -0.275 44.852 45.100 0.045 0.000 1.020 47 G HN 1.999 nan 8.290 nan 0.000 0.529 48 L N 1.088 122.335 121.223 0.040 0.000 2.513 48 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 48 L C 1.995 178.885 176.870 0.033 0.000 1.187 48 L CA 0.921 55.782 54.840 0.035 0.000 0.895 48 L CB 1.014 43.092 42.059 0.032 0.000 1.147 48 L HN 0.912 nan 8.230 nan 0.000 0.483 49 V N 5.067 125.000 119.914 0.032 0.000 2.307 49 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 49 V C 2.250 178.352 176.094 0.014 0.000 1.045 49 V CA 1.827 64.146 62.300 0.032 0.000 1.024 49 V CB -1.789 30.058 31.823 0.039 0.000 0.651 49 V HN 0.992 nan 8.190 nan 0.000 0.449 50 G N 0.207 109.014 108.800 0.012 0.000 2.491 50 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 50 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 50 G C 1.270 176.166 174.900 -0.006 0.000 1.180 50 G CA 1.353 46.453 45.100 -0.000 0.000 0.774 50 G HN 0.502 nan 8.290 nan 0.000 0.562 51 D N 0.805 121.219 120.400 0.025 0.000 2.097 51 D HA -0.007 4.632 4.640 -0.000 0.000 0.195 51 D C 2.880 179.177 176.300 -0.003 0.000 0.989 51 D CA 1.230 55.280 54.000 0.083 0.000 0.827 51 D CB -0.579 40.311 40.800 0.150 0.000 0.966 51 D HN 0.289 nan 8.370 nan 0.000 0.456 52 A N 0.913 123.720 122.820 -0.023 0.000 1.883 52 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 52 A C 2.147 179.636 177.584 -0.159 0.000 1.186 52 A CA 1.787 53.781 52.037 -0.072 0.000 0.624 52 A CB -0.743 18.249 19.000 -0.012 0.000 0.822 52 A HN 0.247 nan 8.150 nan 0.000 0.444 53 Q N -0.633 119.086 119.800 -0.136 0.000 2.020 53 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 53 Q C 2.177 178.027 176.000 -0.250 0.000 0.982 53 Q CA 1.720 57.402 55.803 -0.202 0.000 0.838 53 Q CB -0.453 28.218 28.738 -0.110 0.000 0.899 53 Q HN 0.476 nan 8.270 nan 0.000 0.423 54 V N 1.338 121.116 119.914 -0.227 0.000 2.317 54 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 54 V C 2.206 177.948 176.094 -0.587 0.000 1.065 54 V CA 1.748 63.833 62.300 -0.358 0.000 1.049 54 V CB -0.549 31.091 31.823 -0.305 0.000 0.651 54 V HN 0.354 nan 8.190 nan 0.000 0.450 55 L N -0.892 120.029 121.223 -0.504 0.000 2.093 55 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 55 L C 2.430 179.103 176.870 -0.327 0.000 1.085 55 L CA 0.895 55.438 54.840 -0.495 0.000 0.755 55 L CB -0.495 41.290 42.059 -0.457 0.000 0.904 55 L HN 0.189 nan 8.230 nan 0.000 0.435 56 V N -0.099 119.603 119.914 -0.355 0.000 2.343 56 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 56 V C 2.624 178.553 176.094 -0.274 0.000 1.051 56 V CA 1.731 63.791 62.300 -0.400 0.000 1.036 56 V CB -0.573 30.774 31.823 -0.793 0.000 0.654 56 V HN 0.420 nan 8.190 nan 0.000 0.451 57 R N -1.185 119.179 120.500 -0.227 0.000 2.073 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 57 R C 2.355 178.691 176.300 0.061 0.000 1.134 57 R CA 1.904 57.953 56.100 -0.084 0.000 0.952 57 R CB -0.536 29.737 30.300 -0.046 0.000 0.850 57 R HN 0.559 nan 8.270 nan 0.000 0.433 58 Y N 0.014 120.241 120.300 -0.122 0.000 2.165 58 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 58 Y C 2.637 178.476 175.900 -0.102 0.000 1.155 58 Y CA 0.255 58.295 58.100 -0.100 0.000 1.164 58 Y CB -0.046 38.347 38.460 -0.112 0.000 0.978 58 Y HN 0.036 nan 8.280 nan 0.000 0.513 59 M N 0.376 120.002 119.600 0.045 0.000 2.077 59 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 59 M C 1.965 178.246 176.300 -0.032 0.000 1.070 59 M CA 1.533 56.820 55.300 -0.021 0.000 1.125 59 M CB -1.027 31.531 32.600 -0.071 0.000 1.339 59 M HN 0.139 nan 8.290 nan 0.000 0.409 60 K N 0.094 120.465 120.400 -0.049 0.000 2.034 60 K HA -0.197 4.122 4.320 -0.000 0.000 0.214 60 K C 2.058 178.644 176.600 -0.023 0.000 1.051 60 K CA 1.912 58.171 56.287 -0.046 0.000 0.931 60 K CB -0.391 32.075 32.500 -0.056 0.000 0.715 60 K HN 0.328 nan 8.250 nan 0.000 0.446 61 A N 1.540 124.355 122.820 -0.009 0.000 1.841 61 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 61 A C 2.117 179.697 177.584 -0.007 0.000 1.199 61 A CA 2.066 54.099 52.037 -0.008 0.000 0.621 61 A CB -0.647 18.349 19.000 -0.007 0.000 0.835 61 A HN 0.343 nan 8.150 nan 0.000 0.445 62 E N 0.054 120.249 120.200 -0.009 0.000 2.268 62 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 62 E C 1.697 178.316 176.600 0.032 0.000 0.995 62 E CA 0.934 57.334 56.400 0.001 0.000 0.836 62 E CB -0.374 29.315 29.700 -0.018 0.000 0.763 62 E HN 0.612 nan 8.360 nan 0.000 0.491 63 L N -0.133 121.095 121.223 0.007 0.000 2.209 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 63 L C 2.499 179.399 176.870 0.050 0.000 1.094 63 L CA 1.052 55.898 54.840 0.010 0.000 0.790 63 L CB -0.282 41.753 42.059 -0.040 0.000 0.932 63 L HN 0.231 nan 8.230 nan 0.000 0.447 64 E N 0.720 120.935 120.200 0.024 0.000 2.072 64 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 64 E C 2.218 178.842 176.600 0.040 0.000 0.985 64 E CA 0.907 57.320 56.400 0.022 0.000 0.801 64 E CB 0.095 29.794 29.700 -0.002 0.000 0.750 64 E HN 0.264 nan 8.360 nan 0.000 0.452 65 L N 0.289 121.536 121.223 0.039 0.000 2.093 65 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 65 L C 2.141 179.041 176.870 0.050 0.000 1.085 65 L CA 1.586 56.443 54.840 0.028 0.000 0.755 65 L CB -0.627 41.439 42.059 0.012 0.000 0.904 65 L HN 0.256 nan 8.230 nan 0.000 0.435 66 Y N 0.235 120.519 120.300 -0.027 0.000 2.145 66 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 66 Y C 2.900 178.792 175.900 -0.014 0.000 1.145 66 Y CA 2.152 60.239 58.100 -0.022 0.000 1.148 66 Y CB -0.177 38.270 38.460 -0.023 0.000 0.981 66 Y HN 0.158 nan 8.280 nan 0.000 0.507 67 R N 0.032 120.664 120.500 0.219 0.000 2.105 67 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 67 R C 2.064 178.385 176.300 0.035 0.000 1.135 67 R CA 1.951 58.135 56.100 0.140 0.000 0.967 67 R CB -0.405 29.956 30.300 0.101 0.000 0.861 67 R HN 0.452 nan 8.270 nan 0.000 0.442 68 L N -0.132 121.096 121.223 0.007 0.000 2.109 68 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 68 L C 2.386 179.225 176.870 -0.052 0.000 1.086 68 L CA 1.183 56.013 54.840 -0.018 0.000 0.760 68 L CB -0.365 41.685 42.059 -0.015 0.000 0.910 68 L HN 0.260 nan 8.230 nan 0.000 0.437 69 Q N -0.291 119.453 119.800 -0.094 0.000 2.297 69 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 69 Q C 1.911 177.805 176.000 -0.175 0.000 0.962 69 Q CA 1.000 56.721 55.803 -0.137 0.000 0.879 69 Q CB 0.195 28.824 28.738 -0.181 0.000 0.947 69 Q HN 0.292 nan 8.270 nan 0.000 0.462 70 R N -0.729 119.647 120.500 -0.207 0.000 2.394 70 R HA 0.213 4.553 4.340 -0.000 0.000 0.220 70 R C 0.019 176.280 176.300 -0.064 0.000 0.887 70 R CA -0.000 55.983 56.100 -0.194 0.000 1.034 70 R CB 0.614 30.694 30.300 -0.368 0.000 1.179 70 R HN -0.013 nan 8.270 nan 0.000 0.561 71 R N -0.771 119.712 120.500 -0.028 0.000 3.863 71 R HA -0.152 4.188 4.340 -0.000 0.000 0.313 71 R C -0.543 175.787 176.300 0.050 0.000 1.202 71 R CA 1.125 57.233 56.100 0.014 0.000 0.852 71 R CB -2.284 28.019 30.300 0.005 0.000 1.292 71 R HN 0.222 nan 8.270 nan 0.000 0.519 72 V N -2.890 117.075 119.914 0.086 0.000 3.078 72 V HA 0.576 4.695 4.120 -0.000 0.000 0.311 72 V C -0.233 175.980 176.094 0.198 0.000 1.138 72 V CA -1.270 61.108 62.300 0.131 0.000 1.007 72 V CB 2.382 34.279 31.823 0.123 0.000 1.045 72 V HN 0.179 nan 8.190 nan 0.000 0.432 73 N N 2.785 121.591 118.700 0.176 0.000 2.530 73 N HA 0.397 5.137 4.740 -0.000 0.000 0.273 73 N C -0.076 175.488 175.510 0.090 0.000 1.173 73 N CA -0.246 52.896 53.050 0.153 0.000 0.967 73 N CB 0.813 39.399 38.487 0.164 0.000 1.109 73 N HN 0.948 nan 8.380 nan 0.000 0.453 74 M N 2.818 122.360 119.600 -0.096 0.000 2.284 74 M HA 0.101 4.581 4.480 -0.000 0.000 0.351 74 M C -2.166 174.014 176.300 -0.200 0.000 1.443 74 M CA -1.017 54.014 55.300 -0.448 0.000 1.031 74 M CB 0.434 32.566 32.600 -0.782 0.000 1.893 74 M HN 0.332 nan 8.290 nan 0.000 0.456 75 P HA -0.090 nan 4.420 nan 0.000 0.266 75 P C 0.598 177.806 177.300 -0.153 0.000 1.193 75 P CA -0.148 62.892 63.100 -0.100 0.000 0.770 75 P CB 0.304 31.950 31.700 -0.091 0.000 0.836 76 I N 1.979 122.482 120.570 -0.113 0.000 2.226 76 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 76 I C 2.035 177.954 176.117 -0.331 0.000 1.100 76 I CA 1.695 62.923 61.300 -0.120 0.000 1.374 76 I CB -1.203 36.830 38.000 0.054 0.000 1.057 76 I HN 0.561 nan 8.210 nan 0.000 0.413 77 E N 1.025 121.013 120.200 -0.354 0.000 2.153 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 77 E C 2.295 178.639 176.600 -0.428 0.000 0.988 77 E CA 1.242 57.338 56.400 -0.506 0.000 0.811 77 E CB 0.121 29.709 29.700 -0.187 0.000 0.746 77 E HN 0.452 nan 8.360 nan 0.000 0.466 78 A N 0.283 122.927 122.820 -0.293 0.000 1.898 78 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 78 A C 2.375 179.789 177.584 -0.283 0.000 1.181 78 A CA 1.229 53.115 52.037 -0.252 0.000 0.620 78 A CB -0.610 18.250 19.000 -0.233 0.000 0.819 78 A HN 0.210 nan 8.150 nan 0.000 0.442 79 V N -0.036 119.695 119.914 -0.304 0.000 2.287 79 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 79 V C 3.057 178.986 176.094 -0.276 0.000 1.053 79 V CA 2.112 64.257 62.300 -0.259 0.000 1.027 79 V CB -1.206 30.494 31.823 -0.205 0.000 0.646 79 V HN 0.625 nan 8.190 nan 0.000 0.447 80 A N -0.396 122.162 122.820 -0.436 0.000 1.898 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 80 A C 2.396 179.801 177.584 -0.297 0.000 1.181 80 A CA 2.401 54.163 52.037 -0.458 0.000 0.620 80 A CB -0.966 17.428 19.000 -1.010 0.000 0.819 80 A HN 0.516 nan 8.150 nan 0.000 0.442 81 T N 0.272 114.650 114.554 -0.292 0.000 2.746 81 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 81 T C 1.822 176.449 174.700 -0.122 0.000 1.039 81 T CA 1.464 63.463 62.100 -0.169 0.000 1.142 81 T CB -0.407 68.375 68.868 -0.143 0.000 0.866 81 T HN 0.292 nan 8.240 nan 0.000 0.444 82 L N 0.996 122.138 121.223 -0.134 0.000 1.989 82 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 82 L C 2.207 179.030 176.870 -0.078 0.000 1.071 82 L CA 1.643 56.426 54.840 -0.094 0.000 0.749 82 L CB -0.841 41.156 42.059 -0.104 0.000 0.890 82 L HN 0.246 nan 8.230 nan 0.000 0.431 83 L N -1.541 119.623 121.223 -0.099 0.000 2.046 83 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 83 L C 2.592 179.427 176.870 -0.059 0.000 1.077 83 L CA 1.292 56.081 54.840 -0.085 0.000 0.747 83 L CB -0.599 41.400 42.059 -0.099 0.000 0.896 83 L HN 0.264 nan 8.230 nan 0.000 0.432 84 S N -0.021 115.641 115.700 -0.062 0.000 2.368 84 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 84 S C 1.774 176.362 174.600 -0.021 0.000 1.044 84 S CA 1.734 59.912 58.200 -0.037 0.000 1.062 84 S CB -0.269 62.907 63.200 -0.041 0.000 0.931 84 S HN 0.466 nan 8.310 nan 0.000 0.440 85 N N 0.635 119.320 118.700 -0.023 0.000 2.188 85 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 85 N C 1.753 177.273 175.510 0.016 0.000 1.018 85 N CA 0.994 54.041 53.050 -0.006 0.000 0.858 85 N CB -0.338 38.143 38.487 -0.009 0.000 0.989 85 N HN 0.448 nan 8.380 nan 0.000 0.426 86 M N 0.044 119.654 119.600 0.017 0.000 2.086 86 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 86 M C 1.647 178.016 176.300 0.116 0.000 1.067 86 M CA 1.264 56.601 55.300 0.062 0.000 1.116 86 M CB -0.227 32.388 32.600 0.024 0.000 1.348 86 M HN 0.029 nan 8.290 nan 0.000 0.407 87 L N 0.334 121.601 121.223 0.075 0.000 2.109 87 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 87 L C 2.223 179.136 176.870 0.072 0.000 1.086 87 L CA 1.545 56.460 54.840 0.124 0.000 0.760 87 L CB -1.246 40.850 42.059 0.061 0.000 0.910 87 L HN 0.396 nan 8.230 nan 0.000 0.437 88 N N -0.337 118.379 118.700 0.026 0.000 2.106 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 88 N C 1.838 177.346 175.510 -0.004 0.000 1.029 88 N CA 1.156 54.200 53.050 -0.011 0.000 0.848 88 N CB 0.122 38.599 38.487 -0.016 0.000 1.007 88 N HN 0.402 nan 8.380 nan 0.000 0.423 89 Q N -0.019 119.798 119.800 0.028 0.000 2.197 89 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 89 Q C 1.308 177.332 176.000 0.040 0.000 0.993 89 Q CA 1.793 57.620 55.803 0.039 0.000 0.883 89 Q CB 0.067 28.838 28.738 0.055 0.000 0.916 89 Q HN 0.413 nan 8.270 nan 0.000 0.418 90 V N -1.693 118.248 119.914 0.045 0.000 2.933 90 V HA 0.160 4.280 4.120 -0.000 0.000 0.374 90 V C 1.081 177.157 176.094 -0.030 0.000 1.321 90 V CA -0.063 62.247 62.300 0.016 0.000 1.290 90 V CB -0.059 31.759 31.823 -0.009 0.000 1.346 90 V HN 0.265 nan 8.190 nan 0.000 0.560 91 K N -0.074 120.269 120.400 -0.095 0.000 2.152 91 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 91 K C 1.376 177.816 176.600 -0.267 0.000 1.048 91 K CA 2.073 58.226 56.287 -0.223 0.000 0.933 91 K CB -0.588 31.687 32.500 -0.375 0.000 0.721 91 K HN 0.572 nan 8.250 nan 0.000 0.447 92 Y N 0.172 120.468 120.300 -0.005 0.000 2.490 92 Y HA 0.228 4.778 4.550 -0.000 0.000 0.281 92 Y C 0.992 176.876 175.900 -0.027 0.000 1.174 92 Y CA -0.047 58.046 58.100 -0.012 0.000 1.295 92 Y CB 0.473 38.929 38.460 -0.008 0.000 1.062 92 Y HN -0.005 nan 8.280 nan 0.000 0.522 93 M N 1.198 120.827 119.600 0.048 0.000 3.951 93 M HA 0.241 4.721 4.480 -0.000 0.000 0.444 93 M C -2.846 173.390 176.300 -0.107 0.000 1.957 93 M CA -1.359 53.931 55.300 -0.016 0.000 0.521 93 M CB 1.196 33.783 32.600 -0.021 0.000 1.436 93 M HN -0.144 nan 8.290 nan 0.000 0.525 94 P HA 0.272 nan 4.420 nan 0.000 0.278 94 P C -1.214 175.990 177.300 -0.161 0.000 1.266 94 P CA -0.190 62.849 63.100 -0.102 0.000 0.807 94 P CB 0.550 32.233 31.700 -0.028 0.000 1.094 95 Y N -0.092 120.193 120.300 -0.024 0.000 2.402 95 Y HA 0.214 4.764 4.550 -0.000 0.000 0.333 95 Y C 1.313 177.198 175.900 -0.025 0.000 1.076 95 Y CA 0.069 58.149 58.100 -0.033 0.000 1.299 95 Y CB 0.276 38.707 38.460 -0.048 0.000 1.197 95 Y HN 0.036 nan 8.280 nan 0.000 0.517 96 M N 6.257 125.920 119.600 0.105 0.000 3.117 96 M HA 0.320 4.800 4.480 -0.000 0.000 0.292 96 M C -0.974 175.364 176.300 0.063 0.000 1.357 96 M CA -0.397 54.940 55.300 0.062 0.000 1.463 96 M CB -0.328 32.294 32.600 0.036 0.000 1.105 96 M HN 0.485 nan 8.290 nan 0.000 0.553 97 V N -1.011 118.943 119.914 0.066 0.000 3.160 97 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 97 V C -1.129 174.990 176.094 0.042 0.000 1.181 97 V CA -0.827 61.502 62.300 0.050 0.000 1.047 97 V CB 2.465 34.310 31.823 0.036 0.000 1.068 97 V HN 0.578 nan 8.190 nan 0.000 0.441 98 Q N 1.162 120.987 119.800 0.041 0.000 2.295 98 Q HA 0.646 4.986 4.340 -0.000 0.000 0.259 98 Q C -1.837 174.192 176.000 0.048 0.000 0.966 98 Q CA -0.418 55.413 55.803 0.046 0.000 0.763 98 Q CB 2.271 31.042 28.738 0.055 0.000 1.283 98 Q HN 0.791 nan 8.270 nan 0.000 0.445 99 L N 3.640 124.889 121.223 0.044 0.000 2.329 99 L HA 0.608 4.948 4.340 -0.000 0.000 0.279 99 L C -0.658 176.254 176.870 0.070 0.000 1.014 99 L CA -0.837 54.030 54.840 0.045 0.000 0.814 99 L CB 1.505 43.571 42.059 0.012 0.000 1.257 99 L HN 0.401 nan 8.230 nan 0.000 0.424 100 L N 3.505 124.778 121.223 0.083 0.000 2.322 100 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 100 L C -0.731 176.207 176.870 0.114 0.000 1.014 100 L CA -0.764 54.139 54.840 0.105 0.000 0.815 100 L CB 2.249 44.366 42.059 0.095 0.000 1.247 100 L HN 0.275 nan 8.230 nan 0.000 0.421 101 V N 2.373 122.374 119.914 0.146 0.000 2.407 101 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 101 V C 0.305 176.523 176.094 0.208 0.000 1.018 101 V CA -0.382 62.002 62.300 0.141 0.000 0.842 101 V CB 1.642 33.513 31.823 0.079 0.000 0.996 101 V HN 0.881 nan 8.190 nan 0.000 0.426 102 G N 2.400 111.311 108.800 0.185 0.000 2.519 102 G HA2 0.884 4.844 3.960 -0.000 0.000 0.307 102 G HA3 0.884 4.844 3.960 -0.000 0.000 0.307 102 G C -0.355 174.668 174.900 0.206 0.000 1.266 102 G CA -0.204 45.016 45.100 0.200 0.000 0.970 102 G HN 1.200 nan 8.290 nan 0.000 0.481 103 G N -0.625 108.308 108.800 0.221 0.000 2.320 103 G HA2 0.424 4.384 3.960 -0.000 0.000 0.296 103 G HA3 0.424 4.384 3.960 -0.000 0.000 0.296 103 G C -1.878 173.157 174.900 0.225 0.000 1.306 103 G CA -0.745 44.490 45.100 0.224 0.000 0.836 103 G HN 0.634 nan 8.290 nan 0.000 0.517 104 I N 2.133 122.826 120.570 0.205 0.000 2.410 104 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 104 I C -0.119 176.055 176.117 0.096 0.000 1.009 104 I CA -0.464 60.910 61.300 0.124 0.000 1.111 104 I CB 1.216 39.214 38.000 -0.003 0.000 1.262 104 I HN 0.858 nan 8.210 nan 0.000 0.443 105 D N 3.501 123.988 120.400 0.145 0.000 3.016 105 D HA 0.039 4.679 4.640 -0.000 0.000 0.237 105 D C 1.552 177.876 176.300 0.040 0.000 1.275 105 D CA 0.644 54.695 54.000 0.084 0.000 1.231 105 D CB -0.331 40.526 40.800 0.097 0.000 0.924 105 D HN 0.442 nan 8.370 nan 0.000 0.200 106 T N -2.250 112.352 114.554 0.080 0.000 2.896 106 T HA 0.370 4.720 4.350 -0.000 0.000 0.263 106 T C 0.964 175.681 174.700 0.028 0.000 1.050 106 T CA 0.755 62.881 62.100 0.043 0.000 1.140 106 T CB -0.415 68.486 68.868 0.055 0.000 0.877 106 T HN 0.513 nan 8.240 nan 0.000 0.457 107 A N 1.616 124.470 122.820 0.057 0.000 2.470 107 A HA 0.877 5.197 4.320 -0.000 0.000 0.271 107 A C -2.922 174.586 177.584 -0.126 0.000 1.269 107 A CA -2.143 49.853 52.037 -0.068 0.000 0.828 107 A CB 0.849 19.768 19.000 -0.135 0.000 1.374 107 A HN 0.308 nan 8.150 nan 0.000 0.454 108 P HA 0.602 nan 4.420 nan 0.000 0.287 108 P C -1.463 175.560 177.300 -0.461 0.000 1.279 108 P CA -0.057 62.933 63.100 -0.184 0.000 0.867 108 P CB 1.108 32.753 31.700 -0.091 0.000 1.127 109 H N -0.966 118.137 119.070 0.055 0.000 3.086 109 H HA 0.378 4.934 4.556 -0.000 0.000 0.353 109 H C -1.309 174.051 175.328 0.053 0.000 1.134 109 H CA -0.624 55.444 56.048 0.033 0.000 1.248 109 H CB 1.902 31.761 29.762 0.162 0.000 1.878 109 H HN 0.067 nan 8.280 nan 0.000 0.527 110 V N 3.648 123.590 119.914 0.048 0.000 2.588 110 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 110 V C -0.804 175.241 176.094 -0.082 0.000 1.042 110 V CA -0.594 61.745 62.300 0.064 0.000 0.877 110 V CB 1.658 33.497 31.823 0.026 0.000 0.996 110 V HN 0.481 nan 8.190 nan 0.000 0.425 111 F N 2.017 122.001 119.950 0.058 0.000 2.532 111 F HA 0.658 5.185 4.527 -0.000 0.000 0.321 111 F C 0.395 176.216 175.800 0.034 0.000 1.089 111 F CA -0.376 57.646 58.000 0.037 0.000 0.926 111 F CB 2.355 41.366 39.000 0.019 0.000 1.168 111 F HN 0.423 nan 8.300 nan 0.000 0.459 112 S N 3.889 119.717 115.700 0.213 0.000 2.473 112 S HA 0.821 5.291 4.470 -0.000 0.000 0.307 112 S C -1.011 173.667 174.600 0.129 0.000 1.094 112 S CA -0.378 57.907 58.200 0.142 0.000 1.070 112 S CB 0.372 63.636 63.200 0.107 0.000 1.019 112 S HN 0.483 nan 8.310 nan 0.000 0.480 113 I N 4.122 124.748 120.570 0.093 0.000 2.499 113 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 113 I C -0.760 175.382 176.117 0.042 0.000 1.048 113 I CA -0.774 60.563 61.300 0.061 0.000 1.062 113 I CB 2.197 40.218 38.000 0.034 0.000 1.238 113 I HN 0.671 nan 8.210 nan 0.000 0.426 114 D N 4.787 125.207 120.400 0.033 0.000 2.437 114 D HA 0.475 5.115 4.640 -0.000 0.000 0.259 114 D C 0.857 177.170 176.300 0.022 0.000 1.118 114 D CA -0.743 53.273 54.000 0.027 0.000 1.017 114 D CB 1.147 41.959 40.800 0.020 0.000 1.120 114 D HN 0.478 nan 8.370 nan 0.000 0.541 115 A N -0.583 122.251 122.820 0.023 0.000 2.209 115 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 115 A C 1.657 179.250 177.584 0.015 0.000 1.158 115 A CA 1.061 53.118 52.037 0.033 0.000 0.742 115 A CB -0.887 18.134 19.000 0.034 0.000 0.790 115 A HN 0.626 nan 8.150 nan 0.000 0.472 116 A N -2.080 120.734 122.820 -0.010 0.000 2.390 116 A HA 0.475 4.795 4.320 -0.000 0.000 0.232 116 A C 1.523 179.092 177.584 -0.027 0.000 1.233 116 A CA 0.908 52.920 52.037 -0.042 0.000 0.907 116 A CB -0.475 18.484 19.000 -0.069 0.000 0.967 116 A HN 1.708 nan 8.150 nan 0.000 0.512 117 G N -1.120 107.677 108.800 -0.005 0.000 2.141 117 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 117 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 117 G C 0.637 175.537 174.900 -0.001 0.000 0.982 117 G CA 0.092 45.190 45.100 -0.004 0.000 0.662 117 G HN 1.404 nan 8.290 nan 0.000 0.527 118 G N -0.036 108.766 108.800 0.005 0.000 2.364 118 G HA2 0.558 4.518 3.960 -0.000 0.000 0.267 118 G HA3 0.558 4.518 3.960 -0.000 0.000 0.267 118 G C 0.105 175.027 174.900 0.037 0.000 1.233 118 G CA 0.973 46.082 45.100 0.016 0.000 0.885 118 G HN 1.264 nan 8.290 nan 0.000 0.490 119 S N 1.227 116.961 115.700 0.056 0.000 2.502 119 S HA 0.699 5.169 4.470 -0.000 0.000 0.304 119 S C -0.773 173.929 174.600 0.170 0.000 1.097 119 S CA -0.592 57.677 58.200 0.114 0.000 1.045 119 S CB 1.671 64.919 63.200 0.081 0.000 1.019 119 S HN 0.554 nan 8.310 nan 0.000 0.481 120 V N 4.244 124.278 119.914 0.200 0.000 2.733 120 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 120 V C -0.351 175.737 176.094 -0.009 0.000 1.084 120 V CA -0.813 61.553 62.300 0.109 0.000 0.905 120 V CB 1.875 33.720 31.823 0.037 0.000 1.010 120 V HN 0.959 nan 8.190 nan 0.000 0.424 121 E N 2.620 122.682 120.200 -0.230 0.000 2.249 121 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 121 E C -1.320 175.101 176.600 -0.298 0.000 1.016 121 E CA -0.247 55.793 56.400 -0.601 0.000 0.830 121 E CB 1.438 30.630 29.700 -0.847 0.000 1.081 121 E HN 0.752 nan 8.360 nan 0.000 0.395 122 D N 1.702 121.944 120.400 -0.263 0.000 2.610 122 D HA 0.226 4.866 4.640 -0.000 0.000 0.271 122 D C 0.628 176.795 176.300 -0.222 0.000 1.174 122 D CA -0.585 53.286 54.000 -0.215 0.000 0.949 122 D CB 1.196 41.886 40.800 -0.184 0.000 1.430 122 D HN 0.488 nan 8.370 nan 0.000 0.467 123 I N -1.499 118.906 120.570 -0.274 0.000 3.226 123 I HA 0.239 4.409 4.170 -0.000 0.000 0.277 123 I C -0.352 175.640 176.117 -0.208 0.000 1.243 123 I CA 0.337 61.508 61.300 -0.215 0.000 1.459 123 I CB -0.179 37.724 38.000 -0.162 0.000 1.093 123 I HN 0.252 nan 8.210 nan 0.000 0.453 124 Y N 0.102 120.263 120.300 -0.231 0.000 2.609 124 Y HA 0.890 5.440 4.550 -0.000 0.000 0.336 124 Y C -0.967 174.844 175.900 -0.148 0.000 1.129 124 Y CA -1.721 56.230 58.100 -0.249 0.000 1.040 124 Y CB 0.647 38.841 38.460 -0.444 0.000 1.310 124 Y HN 0.033 nan 8.280 nan 0.000 0.460 125 A N 1.027 123.897 122.820 0.083 0.000 2.604 125 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 125 A C -1.447 176.075 177.584 -0.103 0.000 1.067 125 A CA -0.207 51.869 52.037 0.065 0.000 0.683 125 A CB 1.611 20.671 19.000 0.100 0.000 1.281 125 A HN 1.227 nan 8.150 nan 0.000 0.407 126 S N -0.483 115.136 115.700 -0.135 0.000 2.569 126 S HA 0.925 5.395 4.470 -0.000 0.000 0.280 126 S C -0.499 174.172 174.600 0.118 0.000 1.111 126 S CA 0.360 58.500 58.200 -0.100 0.000 0.887 126 S CB 1.725 64.735 63.200 -0.317 0.000 1.095 126 S HN 2.017 nan 8.310 nan 0.000 0.476 127 T N -0.307 114.299 114.554 0.087 0.000 2.864 127 T HA 0.886 5.236 4.350 -0.000 0.000 0.299 127 T C 0.226 174.979 174.700 0.088 0.000 1.166 127 T CA -0.102 62.061 62.100 0.106 0.000 1.007 127 T CB 0.748 69.669 68.868 0.089 0.000 1.219 127 T HN 2.025 nan 8.240 nan 0.000 0.506 128 G N 0.753 109.604 108.800 0.085 0.000 2.661 128 G HA2 0.056 4.016 3.960 -0.000 0.000 0.685 128 G HA3 0.056 4.016 3.960 -0.000 0.000 0.685 128 G C 0.696 175.650 174.900 0.090 0.000 1.298 128 G CA 0.403 45.550 45.100 0.079 0.000 0.855 128 G HN 1.951 nan 8.290 nan 0.000 0.560 129 S N -1.030 114.723 115.700 0.090 0.000 2.419 129 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 129 S C 2.297 176.998 174.600 0.169 0.000 1.019 129 S CA 2.034 60.298 58.200 0.107 0.000 0.982 129 S CB -0.179 63.082 63.200 0.101 0.000 0.789 129 S HN 2.161 nan 8.310 nan 0.000 0.490 130 G N 1.237 110.152 108.800 0.191 0.000 2.985 130 G HA2 0.126 4.085 3.960 -0.000 0.000 0.209 130 G HA3 0.126 4.085 3.960 -0.000 0.000 0.209 130 G C 1.397 176.468 174.900 0.284 0.000 1.165 130 G CA 0.451 45.748 45.100 0.327 0.000 0.776 130 G HN 0.687 nan 8.290 nan 0.000 0.541 131 S N 1.660 117.457 115.700 0.162 0.000 2.399 131 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 131 S C 0.196 174.911 174.600 0.192 0.000 1.022 131 S CA 1.069 59.366 58.200 0.162 0.000 0.983 131 S CB -0.796 62.525 63.200 0.202 0.000 0.803 131 S HN 0.276 nan 8.310 nan 0.000 0.480 132 P HA 0.070 nan 4.420 nan 0.000 0.221 132 P C 0.823 178.037 177.300 -0.143 0.000 1.150 132 P CA 0.774 63.808 63.100 -0.110 0.000 0.800 132 P CB -0.268 31.201 31.700 -0.385 0.000 0.787 133 F N -0.925 119.076 119.950 0.084 0.000 2.206 133 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 133 F C 2.374 178.187 175.800 0.022 0.000 1.090 133 F CA 0.796 58.823 58.000 0.046 0.000 1.323 133 F CB -1.690 37.325 39.000 0.025 0.000 1.028 133 F HN -0.284 nan 8.300 nan 0.000 0.492 134 V N -0.964 119.050 119.914 0.166 0.000 2.295 134 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 134 V C 2.078 178.125 176.094 -0.078 0.000 1.049 134 V CA 1.778 64.075 62.300 -0.005 0.000 1.024 134 V CB -0.840 30.925 31.823 -0.097 0.000 0.648 134 V HN 0.265 nan 8.190 nan 0.000 0.447 135 Y N 1.314 121.601 120.300 -0.021 0.000 2.207 135 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 135 Y C 2.465 178.350 175.900 -0.026 0.000 1.156 135 Y CA 1.568 59.651 58.100 -0.028 0.000 1.182 135 Y CB -1.018 37.442 38.460 -0.001 0.000 0.979 135 Y HN 0.270 nan 8.280 nan 0.000 0.521 136 G N -0.675 108.205 108.800 0.133 0.000 2.433 136 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 136 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 136 G C 1.833 176.766 174.900 0.055 0.000 1.186 136 G CA 1.414 46.568 45.100 0.090 0.000 0.779 136 G HN 0.261 nan 8.290 nan 0.000 0.543 137 V N 1.213 121.147 119.914 0.034 0.000 2.255 137 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 137 V C 2.960 179.023 176.094 -0.050 0.000 1.051 137 V CA 1.694 63.993 62.300 -0.002 0.000 1.018 137 V CB -0.567 31.249 31.823 -0.011 0.000 0.641 137 V HN 0.343 nan 8.190 nan 0.000 0.445 138 L N -0.594 120.539 121.223 -0.150 0.000 2.046 138 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 138 L C 2.751 179.531 176.870 -0.150 0.000 1.077 138 L CA 1.482 56.134 54.840 -0.313 0.000 0.747 138 L CB -0.813 40.730 42.059 -0.860 0.000 0.896 138 L HN 0.338 nan 8.230 nan 0.000 0.432 139 E N -0.230 119.963 120.200 -0.011 0.000 2.130 139 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 139 E C 2.363 179.027 176.600 0.107 0.000 0.998 139 E CA 1.688 58.166 56.400 0.130 0.000 0.806 139 E CB -0.090 29.695 29.700 0.143 0.000 0.738 139 E HN 0.332 nan 8.360 nan 0.000 0.459 140 S N -0.054 115.683 115.700 0.063 0.000 2.362 140 S HA -0.067 4.403 4.470 -0.000 0.000 0.221 140 S C 1.695 176.326 174.600 0.052 0.000 1.032 140 S CA 0.799 59.031 58.200 0.054 0.000 0.973 140 S CB 0.140 63.363 63.200 0.038 0.000 0.849 140 S HN 0.206 nan 8.310 nan 0.000 0.465 141 Q N -0.964 118.860 119.800 0.040 0.000 2.319 141 Q HA 0.184 4.524 4.340 -0.000 0.000 0.202 141 Q C -0.581 175.446 176.000 0.046 0.000 0.896 141 Q CA -0.180 55.639 55.803 0.027 0.000 0.942 141 Q CB 0.429 29.170 28.738 0.006 0.000 1.083 141 Q HN 0.676 nan 8.270 nan 0.000 0.510 142 Y N 0.629 120.900 120.300 -0.049 0.000 2.304 142 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 142 Y C -0.599 175.316 175.900 0.025 0.000 1.123 142 Y CA -0.285 57.792 58.100 -0.038 0.000 1.218 142 Y CB 1.350 39.754 38.460 -0.093 0.000 1.207 142 Y HN -0.254 nan 8.280 nan 0.000 0.495 143 S N 4.067 119.321 115.700 -0.743 0.000 2.536 143 S HA 0.263 4.733 4.470 -0.000 0.000 0.287 143 S C 0.400 174.462 174.600 -0.897 0.000 1.101 143 S CA -0.697 57.140 58.200 -0.606 0.000 0.950 143 S CB 1.303 64.340 63.200 -0.273 0.000 1.056 143 S HN 0.940 nan 8.310 nan 0.000 0.481 144 E N 1.931 121.838 120.200 -0.487 0.000 2.160 144 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 144 E C 1.082 177.580 176.600 -0.169 0.000 0.991 144 E CA 0.920 57.187 56.400 -0.222 0.000 0.810 144 E CB 0.100 29.788 29.700 -0.020 0.000 0.742 144 E HN 0.417 nan 8.360 nan 0.000 0.466 145 K N 0.137 120.439 120.400 -0.164 0.000 2.439 145 K HA 0.034 4.354 4.320 -0.000 0.000 0.197 145 K C 0.854 177.383 176.600 -0.118 0.000 1.041 145 K CA 0.312 56.533 56.287 -0.110 0.000 0.970 145 K CB -0.227 32.223 32.500 -0.085 0.000 0.773 145 K HN 0.230 nan 8.250 nan 0.000 0.479 146 M N 2.164 121.658 119.600 -0.177 0.000 2.248 146 M HA -0.070 4.410 4.480 -0.000 0.000 0.343 146 M C 0.950 177.199 176.300 -0.084 0.000 1.243 146 M CA 0.459 55.676 55.300 -0.138 0.000 1.025 146 M CB 0.219 32.711 32.600 -0.181 0.000 1.759 146 M HN 0.136 nan 8.290 nan 0.000 0.452 147 T N 0.107 114.625 114.554 -0.061 0.000 2.766 147 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 147 T C 1.121 175.801 174.700 -0.034 0.000 1.024 147 T CA -1.031 61.044 62.100 -0.041 0.000 1.018 147 T CB 0.793 69.640 68.868 -0.034 0.000 1.002 147 T HN 0.441 nan 8.240 nan 0.000 0.532 148 V N 1.552 121.451 119.914 -0.024 0.000 2.295 148 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 148 V C 2.468 178.549 176.094 -0.021 0.000 1.049 148 V CA 2.382 64.671 62.300 -0.019 0.000 1.024 148 V CB -1.001 30.812 31.823 -0.017 0.000 0.648 148 V HN 0.916 nan 8.190 nan 0.000 0.447 149 D N -0.525 119.861 120.400 -0.023 0.000 2.178 149 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 149 D C 2.197 178.482 176.300 -0.025 0.000 0.974 149 D CA 1.012 54.998 54.000 -0.023 0.000 0.841 149 D CB -0.108 40.680 40.800 -0.021 0.000 0.953 149 D HN 0.534 nan 8.370 nan 0.000 0.478 150 E N 0.003 120.185 120.200 -0.029 0.000 2.072 150 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 150 E C 2.238 178.820 176.600 -0.029 0.000 0.985 150 E CA 1.003 57.383 56.400 -0.034 0.000 0.801 150 E CB -0.158 29.514 29.700 -0.046 0.000 0.750 150 E HN 0.332 nan 8.360 nan 0.000 0.452 151 G N 0.732 109.518 108.800 -0.024 0.000 2.414 151 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 151 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 151 G C 1.735 176.630 174.900 -0.008 0.000 1.188 151 G CA 0.643 45.740 45.100 -0.005 0.000 0.783 151 G HN 0.119 nan 8.290 nan 0.000 0.537 152 V N 1.536 121.440 119.914 -0.017 0.000 2.324 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 152 V C 2.595 178.675 176.094 -0.024 0.000 1.060 152 V CA 2.322 64.608 62.300 -0.023 0.000 1.042 152 V CB -0.424 31.382 31.823 -0.028 0.000 0.650 152 V HN 0.279 nan 8.190 nan 0.000 0.450 153 D N -0.446 119.941 120.400 -0.022 0.000 2.117 153 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 153 D C 1.962 178.249 176.300 -0.022 0.000 0.987 153 D CA 1.108 55.094 54.000 -0.022 0.000 0.829 153 D CB -0.334 40.453 40.800 -0.022 0.000 0.961 153 D HN 0.355 nan 8.370 nan 0.000 0.460 154 L N 0.951 122.162 121.223 -0.020 0.000 2.042 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 154 L C 2.369 179.221 176.870 -0.031 0.000 1.076 154 L CA 1.458 56.286 54.840 -0.020 0.000 0.749 154 L CB -0.593 41.463 42.059 -0.005 0.000 0.893 154 L HN 0.066 nan 8.230 nan 0.000 0.432 155 V N -3.084 116.811 119.914 -0.031 0.000 2.453 155 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 155 V C 2.416 178.487 176.094 -0.037 0.000 1.048 155 V CA 1.650 63.924 62.300 -0.043 0.000 1.049 155 V CB -0.932 30.866 31.823 -0.041 0.000 0.672 155 V HN 0.397 nan 8.190 nan 0.000 0.457 156 I N 0.031 120.582 120.570 -0.031 0.000 2.264 156 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 156 I C 3.023 179.124 176.117 -0.027 0.000 1.111 156 I CA 2.000 63.283 61.300 -0.029 0.000 1.382 156 I CB -0.386 37.598 38.000 -0.026 0.000 1.060 156 I HN 0.227 nan 8.210 nan 0.000 0.418 157 R N 0.592 121.076 120.500 -0.027 0.000 2.061 157 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 157 R C 2.485 178.771 176.300 -0.024 0.000 1.140 157 R CA 1.481 57.567 56.100 -0.024 0.000 0.940 157 R CB -0.406 29.881 30.300 -0.021 0.000 0.839 157 R HN 0.349 nan 8.270 nan 0.000 0.429 158 A N 1.434 124.236 122.820 -0.030 0.000 1.884 158 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 158 A C 2.136 179.712 177.584 -0.015 0.000 1.197 158 A CA 1.838 53.857 52.037 -0.030 0.000 0.637 158 A CB -0.789 18.170 19.000 -0.069 0.000 0.827 158 A HN 0.349 nan 8.150 nan 0.000 0.450 159 I N -0.626 119.930 120.570 -0.023 0.000 2.394 159 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 159 I C 2.510 178.613 176.117 -0.023 0.000 1.136 159 I CA 1.353 62.644 61.300 -0.015 0.000 1.425 159 I CB -0.368 37.620 38.000 -0.020 0.000 1.079 159 I HN 0.246 nan 8.210 nan 0.000 0.425 160 S N 0.622 116.305 115.700 -0.028 0.000 2.402 160 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 160 S C 2.197 176.767 174.600 -0.051 0.000 1.021 160 S CA 1.178 59.356 58.200 -0.036 0.000 0.974 160 S CB -0.084 63.097 63.200 -0.031 0.000 0.800 160 S HN 0.529 nan 8.310 nan 0.000 0.484 161 A N 1.649 124.443 122.820 -0.043 0.000 1.854 161 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 161 A C 2.375 179.876 177.584 -0.139 0.000 1.192 161 A CA 1.547 53.547 52.037 -0.062 0.000 0.611 161 A CB -1.252 17.744 19.000 -0.007 0.000 0.832 161 A HN 0.497 nan 8.150 nan 0.000 0.442 162 A N -0.028 122.750 122.820 -0.071 0.000 1.917 162 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 162 A C 2.086 179.554 177.584 -0.192 0.000 1.182 162 A CA 2.118 54.095 52.037 -0.101 0.000 0.633 162 A CB -0.544 18.511 19.000 0.091 0.000 0.819 162 A HN 0.562 nan 8.150 nan 0.000 0.448 163 K N -0.776 119.557 120.400 -0.111 0.000 2.152 163 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 163 K C 2.178 178.698 176.600 -0.134 0.000 1.048 163 K CA 1.456 57.687 56.287 -0.095 0.000 0.933 163 K CB -0.104 32.361 32.500 -0.059 0.000 0.721 163 K HN 0.509 nan 8.250 nan 0.000 0.447 164 Q N -0.166 119.532 119.800 -0.172 0.000 2.311 164 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 164 Q C 0.988 176.851 176.000 -0.229 0.000 0.954 164 Q CA 0.816 56.522 55.803 -0.162 0.000 0.885 164 Q CB 0.537 29.197 28.738 -0.131 0.000 0.963 164 Q HN 0.186 nan 8.270 nan 0.000 0.471 165 R N 0.426 120.676 120.500 -0.417 0.000 2.600 165 R HA 0.196 4.536 4.340 -0.000 0.000 0.392 165 R C -0.708 175.291 176.300 -0.501 0.000 1.032 165 R CA -0.005 55.772 56.100 -0.537 0.000 1.139 165 R CB 0.718 30.455 30.300 -0.938 0.000 1.400 165 R HN -0.002 nan 8.270 nan 0.000 0.566 166 D N 0.080 120.311 120.400 -0.282 0.000 2.479 166 D HA 0.062 4.702 4.640 -0.000 0.000 0.246 166 D C 0.752 177.035 176.300 -0.029 0.000 1.336 166 D CA -0.226 53.733 54.000 -0.067 0.000 0.967 166 D CB 1.442 42.260 40.800 0.031 0.000 1.275 166 D HN -0.037 nan 8.370 nan 0.000 0.577 167 S N 1.997 117.698 115.700 0.002 0.000 2.561 167 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 167 S C 1.758 176.370 174.600 0.019 0.000 0.977 167 S CA 0.488 58.691 58.200 0.005 0.000 0.926 167 S CB 0.137 63.346 63.200 0.015 0.000 0.769 167 S HN 0.408 nan 8.310 nan 0.000 0.533 168 A N 0.819 123.659 122.820 0.034 0.000 2.167 168 A HA 0.406 4.726 4.320 -0.000 0.000 0.214 168 A C 1.055 178.657 177.584 0.030 0.000 1.151 168 A CA 0.094 52.153 52.037 0.037 0.000 0.735 168 A CB -0.120 18.912 19.000 0.054 0.000 0.802 168 A HN 0.440 nan 8.150 nan 0.000 0.467 169 S N -1.429 114.284 115.700 0.021 0.000 2.532 169 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 169 S C 0.057 174.654 174.600 -0.004 0.000 1.083 169 S CA -0.003 58.204 58.200 0.013 0.000 1.025 169 S CB 1.851 65.061 63.200 0.018 0.000 1.056 169 S HN 1.079 nan 8.310 nan 0.000 0.494 170 G N -0.169 108.628 108.800 -0.004 0.000 2.313 170 G HA2 0.611 4.571 3.960 -0.000 0.000 0.296 170 G HA3 0.611 4.571 3.960 -0.000 0.000 0.296 170 G C -0.358 174.537 174.900 -0.007 0.000 1.356 170 G CA 0.382 45.476 45.100 -0.010 0.000 0.833 170 G HN 1.504 nan 8.290 nan 0.000 0.552 171 G N -1.295 107.500 108.800 -0.009 0.000 2.685 171 G HA2 0.365 4.325 3.960 -0.000 0.000 0.387 171 G HA3 0.365 4.325 3.960 -0.000 0.000 0.387 171 G C 0.010 174.902 174.900 -0.013 0.000 1.324 171 G CA 0.454 45.549 45.100 -0.008 0.000 0.878 171 G HN 2.105 nan 8.290 nan 0.000 0.527 172 M N 0.100 119.692 119.600 -0.015 0.000 2.248 172 M HA 0.580 5.060 4.480 -0.000 0.000 0.337 172 M C 0.604 176.890 176.300 -0.023 0.000 1.121 172 M CA -0.308 54.981 55.300 -0.019 0.000 1.155 172 M CB 0.097 32.685 32.600 -0.019 0.000 1.514 172 M HN 0.441 nan 8.290 nan 0.000 0.452 173 I N 4.250 124.805 120.570 -0.025 0.000 2.352 173 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 173 I C -0.389 175.708 176.117 -0.033 0.000 1.036 173 I CA -0.457 60.827 61.300 -0.028 0.000 1.336 173 I CB 0.508 38.492 38.000 -0.027 0.000 1.407 173 I HN 0.552 nan 8.210 nan 0.000 0.497 174 D N 6.036 126.413 120.400 -0.039 0.000 2.210 174 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 174 D C -0.458 175.815 176.300 -0.045 0.000 1.078 174 D CA -0.014 53.959 54.000 -0.045 0.000 0.875 174 D CB 2.007 42.771 40.800 -0.060 0.000 1.175 174 D HN 0.053 nan 8.370 nan 0.000 0.440 175 V N 0.524 120.407 119.914 -0.052 0.000 2.876 175 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 175 V C -0.441 175.589 176.094 -0.107 0.000 1.085 175 V CA -0.960 61.300 62.300 -0.066 0.000 0.945 175 V CB 1.950 33.739 31.823 -0.058 0.000 1.017 175 V HN 0.682 nan 8.190 nan 0.000 0.428 176 A N 2.765 125.494 122.820 -0.153 0.000 2.422 176 A HA 0.899 5.219 4.320 -0.000 0.000 0.302 176 A C -1.290 176.135 177.584 -0.266 0.000 1.041 176 A CA -0.564 51.283 52.037 -0.317 0.000 0.708 176 A CB 1.964 20.631 19.000 -0.555 0.000 1.257 176 A HN 0.741 nan 8.150 nan 0.000 0.414 177 V N 3.038 122.792 119.914 -0.267 0.000 2.448 177 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 177 V C -0.450 175.553 176.094 -0.152 0.000 1.025 177 V CA -0.205 62.003 62.300 -0.153 0.000 0.859 177 V CB 1.400 33.169 31.823 -0.091 0.000 0.988 177 V HN 0.722 nan 8.190 nan 0.000 0.431 178 I N 4.930 125.463 120.570 -0.061 0.000 2.390 178 I HA 0.480 4.650 4.170 -0.000 0.000 0.283 178 I C 0.205 176.365 176.117 0.073 0.000 1.016 178 I CA -0.101 61.223 61.300 0.039 0.000 1.151 178 I CB 1.768 39.837 38.000 0.114 0.000 1.293 178 I HN 0.749 nan 8.210 nan 0.000 0.458 179 T N 1.165 115.776 114.554 0.095 0.000 2.924 179 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 179 T C 0.687 175.428 174.700 0.069 0.000 1.045 179 T CA -0.886 61.250 62.100 0.060 0.000 1.015 179 T CB 2.582 71.472 68.868 0.036 0.000 1.103 179 T HN 0.484 nan 8.240 nan 0.000 0.496 180 R N 0.998 121.473 120.500 -0.042 0.000 2.096 180 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 180 R C 2.195 178.478 176.300 -0.029 0.000 1.127 180 R CA 1.755 57.756 56.100 -0.165 0.000 0.968 180 R CB -0.394 29.812 30.300 -0.156 0.000 0.861 180 R HN 0.780 nan 8.270 nan 0.000 0.440 181 K N -0.203 120.210 120.400 0.022 0.000 1.973 181 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 181 K C 0.658 177.317 176.600 0.099 0.000 1.045 181 K CA 1.957 58.274 56.287 0.050 0.000 0.937 181 K CB 0.011 32.528 32.500 0.029 0.000 0.721 181 K HN 0.240 nan 8.250 nan 0.000 0.438 182 D N -0.191 120.270 120.400 0.101 0.000 2.349 182 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 182 D C 0.886 177.277 176.300 0.152 0.000 1.063 182 D CA 0.683 54.745 54.000 0.104 0.000 0.847 182 D CB 0.785 41.622 40.800 0.062 0.000 0.933 182 D HN 0.512 nan 8.370 nan 0.000 0.513 183 G N 1.685 110.643 108.800 0.264 0.000 2.598 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 183 G C -0.528 174.514 174.900 0.237 0.000 1.302 183 G CA -0.477 44.825 45.100 0.337 0.000 0.903 183 G HN 0.325 nan 8.290 nan 0.000 0.575 184 Y N 0.992 121.333 120.300 0.068 0.000 2.531 184 Y HA 0.463 5.013 4.550 -0.000 0.000 0.347 184 Y C 0.648 176.563 175.900 0.025 0.000 1.024 184 Y CA -0.048 58.079 58.100 0.045 0.000 1.306 184 Y CB 0.344 38.810 38.460 0.010 0.000 1.149 184 Y HN 0.542 nan 8.280 nan 0.000 0.527 185 V N 6.678 126.518 119.914 -0.123 0.000 2.417 185 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 185 V C -0.338 175.627 176.094 -0.215 0.000 1.024 185 V CA -1.130 61.130 62.300 -0.066 0.000 0.861 185 V CB 1.532 33.332 31.823 -0.038 0.000 0.985 185 V HN 0.652 nan 8.190 nan 0.000 0.436 186 Q N 3.794 123.554 119.800 -0.067 0.000 2.322 186 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 186 Q C -0.741 175.230 176.000 -0.048 0.000 0.960 186 Q CA -0.521 55.239 55.803 -0.071 0.000 0.934 186 Q CB 1.072 29.849 28.738 0.066 0.000 1.200 186 Q HN 0.699 nan 8.270 nan 0.000 0.435 187 L N 6.946 128.128 121.223 -0.070 0.000 2.499 187 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 187 L C -1.780 175.073 176.870 -0.030 0.000 1.195 187 L CA -1.360 53.452 54.840 -0.046 0.000 0.882 187 L CB -0.109 41.920 42.059 -0.050 0.000 1.133 187 L HN 0.485 nan 8.230 nan 0.000 0.483 188 P HA 0.097 nan 4.420 nan 0.000 0.275 188 P C 0.470 177.759 177.300 -0.018 0.000 1.228 188 P CA -0.401 62.690 63.100 -0.015 0.000 0.786 188 P CB 0.982 32.676 31.700 -0.010 0.000 0.927 189 T N 1.968 116.512 114.554 -0.017 0.000 2.597 189 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 189 T C 1.280 175.971 174.700 -0.015 0.000 1.053 189 T CA 2.604 64.694 62.100 -0.017 0.000 1.165 189 T CB -1.153 67.706 68.868 -0.016 0.000 0.863 189 T HN 0.681 nan 8.240 nan 0.000 0.427 190 D N 0.874 121.267 120.400 -0.013 0.000 2.228 190 D HA -0.203 4.437 4.640 -0.000 0.000 0.203 190 D C 1.991 178.283 176.300 -0.013 0.000 0.988 190 D CA 1.405 55.398 54.000 -0.011 0.000 0.864 190 D CB -0.534 40.261 40.800 -0.009 0.000 0.928 190 D HN 0.550 nan 8.370 nan 0.000 0.469 191 Q N -0.242 119.550 119.800 -0.014 0.000 2.187 191 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 191 Q C 2.068 178.058 176.000 -0.018 0.000 0.957 191 Q CA 0.743 56.537 55.803 -0.015 0.000 0.857 191 Q CB -0.015 28.713 28.738 -0.017 0.000 0.929 191 Q HN 0.450 nan 8.270 nan 0.000 0.453 192 I N 0.477 121.035 120.570 -0.020 0.000 2.193 192 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 192 I C 2.096 178.201 176.117 -0.019 0.000 1.084 192 I CA 1.098 62.385 61.300 -0.022 0.000 1.365 192 I CB -0.190 37.795 38.000 -0.025 0.000 1.064 192 I HN 0.231 nan 8.210 nan 0.000 0.410 193 E N 0.411 120.601 120.200 -0.017 0.000 2.097 193 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 193 E C 2.251 178.843 176.600 -0.014 0.000 1.000 193 E CA 1.811 58.202 56.400 -0.015 0.000 0.804 193 E CB -0.149 29.543 29.700 -0.013 0.000 0.740 193 E HN 0.375 nan 8.360 nan 0.000 0.454 194 S N 0.403 116.095 115.700 -0.014 0.000 2.370 194 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 194 S C 1.861 176.453 174.600 -0.014 0.000 1.033 194 S CA 1.190 59.382 58.200 -0.013 0.000 1.011 194 S CB -0.064 63.129 63.200 -0.012 0.000 0.852 194 S HN 0.178 nan 8.310 nan 0.000 0.457 195 R N -0.134 120.357 120.500 -0.016 0.000 2.200 195 R HA 0.240 4.580 4.340 -0.000 0.000 0.208 195 R C 2.251 178.540 176.300 -0.017 0.000 1.033 195 R CA 0.928 57.018 56.100 -0.017 0.000 1.000 195 R CB -0.304 29.985 30.300 -0.019 0.000 0.906 195 R HN 0.490 nan 8.270 nan 0.000 0.462 196 I N 0.364 120.924 120.570 -0.017 0.000 2.202 196 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 196 I C 2.698 178.806 176.117 -0.015 0.000 1.091 196 I CA 1.241 62.530 61.300 -0.017 0.000 1.368 196 I CB -0.207 37.782 38.000 -0.017 0.000 1.058 196 I HN 0.120 nan 8.210 nan 0.000 0.410 197 R N 0.964 121.456 120.500 -0.014 0.000 2.073 197 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 197 R C 2.297 178.590 176.300 -0.012 0.000 1.134 197 R CA 1.599 57.691 56.100 -0.012 0.000 0.952 197 R CB -0.067 30.226 30.300 -0.011 0.000 0.850 197 R HN 0.176 nan 8.270 nan 0.000 0.433 198 K N 0.027 120.419 120.400 -0.012 0.000 2.283 198 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 198 K C 1.728 178.320 176.600 -0.012 0.000 1.048 198 K CA 0.781 57.061 56.287 -0.012 0.000 0.948 198 K CB 0.158 32.650 32.500 -0.012 0.000 0.742 198 K HN 0.170 nan 8.250 nan 0.000 0.458 199 L N -0.557 120.658 121.223 -0.014 0.000 2.509 199 L HA 0.144 4.484 4.340 -0.000 0.000 0.222 199 L C 0.480 177.342 176.870 -0.013 0.000 1.123 199 L CA 0.185 55.016 54.840 -0.014 0.000 0.856 199 L CB 0.303 42.353 42.059 -0.016 0.000 0.985 199 L HN 0.281 nan 8.230 nan 0.000 0.456 200 G N 1.046 109.838 108.800 -0.013 0.000 2.738 200 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.262 200 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.262 200 G C -0.728 174.164 174.900 -0.014 0.000 1.032 200 G CA -0.153 44.940 45.100 -0.012 0.000 1.278 200 G HN 0.137 nan 8.290 nan 0.000 0.537 201 L N 0.146 121.360 121.223 -0.015 0.000 2.459 201 L HA 0.770 5.110 4.340 -0.000 0.000 0.238 201 L C 0.916 177.776 176.870 -0.017 0.000 1.152 201 L CA -1.247 53.583 54.840 -0.017 0.000 1.091 201 L CB 1.231 43.278 42.059 -0.019 0.000 1.596 201 L HN 0.365 nan 8.230 nan 0.000 0.422 202 I N -1.237 119.321 120.570 -0.020 0.000 4.587 202 I HA 0.251 4.421 4.170 -0.000 0.000 0.181 202 I C -0.114 175.992 176.117 -0.019 0.000 0.749 202 I CA -1.012 60.276 61.300 -0.019 0.000 1.896 202 I CB 0.569 38.556 38.000 -0.021 0.000 1.139 202 I HN 0.288 nan 8.210 nan 0.000 0.374 203 L N 0.000 121.211 121.223 -0.020 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 203 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502