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 1pma_1_P 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 0.000 174.735 174.700 0.059 0.000 1.109 1 T CA 0.000 62.130 62.100 0.050 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 T N 7.726 122.310 114.554 0.050 0.000 3.032 2 T HA 0.725 nan 4.350 nan 0.000 0.312 2 T C -2.508 172.210 174.700 0.029 0.000 1.078 2 T CA -1.191 60.941 62.100 0.054 0.000 1.028 2 T CB 2.463 71.378 68.868 0.078 0.000 1.091 2 T HN 0.336 8.930 8.240 0.038 -0.332 0.457 3 T N 3.631 118.200 114.554 0.025 0.000 2.901 3 T HA 1.037 nan 4.350 nan 0.000 0.293 3 T C -2.847 171.849 174.700 -0.006 0.000 1.084 3 T CA -2.646 59.459 62.100 0.008 0.000 1.008 3 T CB 3.703 72.581 68.868 0.016 0.000 1.170 3 T HN 0.700 8.961 8.240 0.036 0.000 0.509 4 V N 0.312 120.214 119.914 -0.019 0.000 2.852 4 V HA 0.756 nan 4.120 nan 0.000 0.300 4 V C -2.414 173.660 176.094 -0.033 0.000 1.205 4 V CA -1.148 61.125 62.300 -0.044 0.000 0.940 4 V CB 3.898 35.680 31.823 -0.070 0.000 1.047 4 V HN 0.674 8.855 8.190 -0.016 0.000 0.429 5 G N 7.107 115.889 108.800 -0.030 0.000 2.470 5 G HA2 0.955 nan 3.960 nan 0.000 0.320 5 G HA3 0.955 nan 3.960 nan 0.000 0.320 5 G C -3.416 171.470 174.900 -0.025 0.000 1.245 5 G CA -1.708 43.386 45.100 -0.011 0.000 0.935 5 G HN 0.599 8.861 8.290 -0.046 0.000 0.476 6 I N 3.450 124.001 120.570 -0.031 0.000 2.499 6 I HA 0.772 nan 4.170 nan 0.000 0.288 6 I C -2.266 173.838 176.117 -0.023 0.000 1.048 6 I CA -1.972 59.290 61.300 -0.063 0.000 1.062 6 I CB 3.525 41.454 38.000 -0.118 0.000 1.238 6 I HN 0.615 8.812 8.210 -0.021 0.000 0.426 7 T N 9.962 124.507 114.554 -0.014 0.000 2.882 7 T HA 0.846 nan 4.350 nan 0.000 0.287 7 T C -1.645 173.128 174.700 0.122 0.000 0.992 7 T CA 0.071 62.192 62.100 0.034 0.000 1.076 7 T CB 0.632 69.512 68.868 0.020 0.000 0.961 7 T HN 0.804 8.918 8.240 -0.052 0.095 0.490 8 L N 0.514 121.789 121.223 0.086 0.000 2.591 8 L HA 0.672 nan 4.340 nan 0.000 0.257 8 L C -0.763 176.125 176.870 0.029 0.000 0.935 8 L CA -0.551 54.346 54.840 0.095 0.000 0.873 8 L CB 2.154 44.280 42.059 0.112 0.000 1.397 8 L HN 0.122 8.377 8.230 0.041 0.000 0.414 9 K N 5.676 126.084 120.400 0.015 0.000 4.389 9 K HA -0.494 nan 4.320 nan 0.000 0.336 9 K C -0.611 175.978 176.600 -0.019 0.000 0.673 9 K CA 2.281 58.563 56.287 -0.008 0.000 1.208 9 K CB -0.471 32.021 32.500 -0.014 0.000 0.819 9 K HN 0.795 9.058 8.250 0.023 0.000 0.767 10 D N -1.339 119.049 120.400 -0.019 0.000 2.945 10 D HA 0.213 nan 4.640 nan 0.000 0.366 10 D C -2.179 174.109 176.300 -0.021 0.000 1.352 10 D CA -0.267 53.716 54.000 -0.028 0.000 0.810 10 D CB -0.029 40.755 40.800 -0.027 0.000 1.170 10 D HN -0.072 8.290 8.370 -0.013 0.000 0.461 11 A N -2.398 120.414 122.820 -0.014 0.000 2.540 11 A HA 0.784 nan 4.320 nan 0.000 0.291 11 A C -3.262 174.323 177.584 0.002 0.000 1.083 11 A CA -0.269 51.765 52.037 -0.005 0.000 0.650 11 A CB 3.496 22.493 19.000 -0.004 0.000 1.292 11 A HN 0.275 8.417 8.150 -0.013 0.000 0.435 12 V N -1.192 118.727 119.914 0.007 0.000 2.808 12 V HA 0.874 nan 4.120 nan 0.000 0.308 12 V C -2.593 173.497 176.094 -0.006 0.000 1.099 12 V CA -1.484 60.824 62.300 0.013 0.000 0.920 12 V CB 3.555 35.401 31.823 0.038 0.000 1.014 12 V HN -0.074 8.120 8.190 0.007 0.000 0.425 13 I N 8.262 128.824 120.570 -0.013 0.000 2.509 13 I HA 0.849 nan 4.170 nan 0.000 0.293 13 I C -1.589 174.507 176.117 -0.035 0.000 1.020 13 I CA -1.075 60.202 61.300 -0.039 0.000 1.088 13 I CB 3.340 41.319 38.000 -0.036 0.000 1.267 13 I HN 0.412 8.619 8.210 -0.005 0.000 0.430 14 M N 4.962 124.531 119.600 -0.052 0.000 2.393 14 M HA 0.795 nan 4.480 nan 0.000 0.299 14 M C -2.448 173.823 176.300 -0.049 0.000 1.103 14 M CA -0.961 54.320 55.300 -0.032 0.000 0.910 14 M CB 4.367 36.969 32.600 0.005 0.000 1.659 14 M HN 0.908 9.146 8.290 -0.087 0.000 0.445 15 A N 0.977 123.773 122.820 -0.039 0.000 2.572 15 A HA 0.969 nan 4.320 nan 0.000 0.295 15 A C -2.642 174.922 177.584 -0.035 0.000 1.072 15 A CA -0.762 51.249 52.037 -0.043 0.000 0.691 15 A CB 3.791 22.765 19.000 -0.043 0.000 1.291 15 A HN 0.471 8.602 8.150 -0.030 0.000 0.404 16 T N -3.634 110.896 114.554 -0.040 0.000 2.821 16 T HA 0.786 nan 4.350 nan 0.000 0.306 16 T C -1.577 173.105 174.700 -0.031 0.000 1.313 16 T CA -1.392 60.689 62.100 -0.032 0.000 1.012 16 T CB 3.242 72.083 68.868 -0.046 0.000 1.298 16 T HN 0.618 8.829 8.240 -0.048 0.000 0.502 17 E N 1.554 121.745 120.200 -0.016 0.000 3.262 17 E HA 0.771 nan 4.350 nan 0.000 0.257 17 E C -0.209 176.380 176.600 -0.018 0.000 1.195 17 E CA -1.676 54.717 56.400 -0.013 0.000 1.160 17 E CB 1.790 31.490 29.700 0.001 0.000 1.416 17 E HN -0.106 8.250 8.360 -0.006 0.000 0.630 18 R N -5.915 114.580 120.500 -0.009 0.000 2.522 18 R HA 0.251 nan 4.340 nan 0.000 0.418 18 R C -0.735 175.572 176.300 0.011 0.000 0.973 18 R CA -0.913 55.182 56.100 -0.008 0.000 1.096 18 R CB 0.726 31.011 30.300 -0.024 0.000 1.449 18 R HN -0.014 8.255 8.270 -0.002 0.000 0.622 19 R N 2.130 122.641 120.500 0.018 0.000 2.254 19 R HA 0.604 nan 4.340 nan 0.000 0.318 19 R C -2.093 174.226 176.300 0.032 0.000 1.031 19 R CA -0.226 55.890 56.100 0.027 0.000 0.905 19 R CB 2.281 32.595 30.300 0.024 0.000 1.050 19 R HN 0.068 8.696 8.270 0.016 -0.348 0.456 20 V N 5.883 125.824 119.914 0.045 0.000 2.417 20 V HA 0.620 nan 4.120 nan 0.000 0.291 20 V C -2.890 173.209 176.094 0.009 0.000 1.024 20 V CA -1.992 60.336 62.300 0.047 0.000 0.861 20 V CB 2.793 34.665 31.823 0.082 0.000 0.985 20 V HN 0.787 9.012 8.190 0.058 0.000 0.436 21 T N 8.030 122.579 114.554 -0.009 0.000 2.916 21 T HA 0.675 nan 4.350 nan 0.000 0.292 21 T C -1.578 173.088 174.700 -0.056 0.000 1.064 21 T CA -1.608 60.459 62.100 -0.055 0.000 1.011 21 T CB 2.099 70.962 68.868 -0.007 0.000 1.152 21 T HN 0.218 8.464 8.240 0.010 0.000 0.510 22 M N 5.893 125.438 119.600 -0.092 0.000 2.065 22 M HA 0.280 nan 4.480 nan 0.000 0.308 22 M C -0.804 175.522 176.300 0.044 0.000 0.939 22 M CA -0.551 54.724 55.300 -0.042 0.000 0.890 22 M CB -0.253 32.282 32.600 -0.109 0.000 1.383 22 M HN 0.680 8.775 8.290 -0.137 0.113 0.381 23 E N 2.793 123.020 120.200 0.046 0.000 2.967 23 E HA -0.558 nan 4.350 nan 0.000 0.371 23 E C -0.094 176.552 176.600 0.077 0.000 1.444 23 E CA 2.532 58.970 56.400 0.063 0.000 1.223 23 E CB -1.628 28.116 29.700 0.074 0.000 1.674 23 E HN 0.802 9.180 8.360 0.031 0.000 0.528 24 N N 0.929 119.691 118.700 0.103 0.000 2.282 24 N HA -0.006 nan 4.740 nan 0.000 0.185 24 N C -0.210 175.407 175.510 0.178 0.000 1.099 24 N CA 0.462 53.575 53.050 0.104 0.000 0.878 24 N CB 0.670 39.202 38.487 0.075 0.000 0.993 24 N HN 0.127 8.575 8.380 0.113 0.000 0.481 25 F N 4.194 124.141 119.950 -0.005 0.000 2.464 25 F HA 0.100 nan 4.527 nan 0.000 0.353 25 F C -1.886 173.900 175.800 -0.024 0.000 1.191 25 F CA -2.949 55.040 58.000 -0.018 0.000 1.147 25 F CB -0.615 38.372 39.000 -0.022 0.000 1.294 25 F HN -0.508 7.910 8.300 0.269 0.043 0.583 26 I N 8.484 129.210 120.570 0.259 0.000 2.372 26 I HA -0.023 nan 4.170 nan 0.000 0.298 26 I C -1.476 174.530 176.117 -0.184 0.000 1.137 26 I CA -0.216 61.090 61.300 0.009 0.000 1.314 26 I CB -0.438 37.599 38.000 0.061 0.000 1.444 26 I HN -0.020 8.415 8.210 0.375 0.000 0.541 27 M N 7.515 126.760 119.600 -0.591 0.000 2.334 27 M HA -0.102 nan 4.480 nan 0.000 0.266 27 M C -0.306 175.571 176.300 -0.705 0.000 1.082 27 M CA 1.589 56.349 55.300 -0.901 0.000 1.141 27 M CB 1.085 32.966 32.600 -1.197 0.000 1.380 27 M HN -0.131 7.864 8.290 -0.491 0.000 0.440 28 H N -2.277 116.710 119.070 -0.139 0.000 2.727 28 H HA 0.364 nan 4.556 nan 0.000 0.330 28 H C -0.813 174.494 175.328 -0.035 0.000 0.986 28 H CA -0.815 55.192 56.048 -0.067 0.000 1.251 28 H CB 1.566 31.291 29.762 -0.061 0.000 1.493 28 H HN 0.046 8.226 8.280 -0.166 0.000 0.515 29 K N 4.675 125.130 120.400 0.092 0.000 2.228 29 K HA -0.123 nan 4.320 nan 0.000 0.202 29 K C -0.160 176.469 176.600 0.048 0.000 1.051 29 K CA 2.759 59.079 56.287 0.056 0.000 0.960 29 K CB 0.484 33.011 32.500 0.043 0.000 0.743 29 K HN 0.540 8.848 8.250 0.096 0.000 0.458 30 N N -2.460 116.273 118.700 0.056 0.000 2.918 30 N HA 0.160 nan 4.740 nan 0.000 0.270 30 N C -0.727 174.789 175.510 0.010 0.000 1.536 30 N CA -0.314 52.752 53.050 0.025 0.000 0.877 30 N CB 0.357 38.855 38.487 0.019 0.000 1.190 30 N HN -0.565 7.865 8.380 0.083 0.000 0.492 31 G N 0.751 109.556 108.800 0.009 0.000 2.588 31 G HA2 0.078 nan 3.960 nan 0.000 0.281 31 G HA3 0.078 nan 3.960 nan 0.000 0.281 31 G C -1.926 172.959 174.900 -0.025 0.000 1.236 31 G CA -0.514 44.582 45.100 -0.007 0.000 0.969 31 G HN 0.256 8.557 8.290 0.017 0.000 0.504 32 K N -0.912 119.473 120.400 -0.024 0.000 2.426 32 K HA 0.171 nan 4.320 nan 0.000 0.254 32 K C -0.890 175.565 176.600 -0.242 0.000 0.936 32 K CA -0.778 55.425 56.287 -0.140 0.000 0.801 32 K CB 1.330 33.764 32.500 -0.110 0.000 1.139 32 K HN -0.132 8.134 8.250 0.026 0.000 0.424 33 K N 3.503 123.690 120.400 -0.355 0.000 2.438 33 K HA 0.099 nan 4.320 nan 0.000 0.206 33 K C -1.906 174.414 176.600 -0.466 0.000 1.081 33 K CA 0.176 56.291 56.287 -0.287 0.000 1.053 33 K CB 1.334 33.781 32.500 -0.089 0.000 0.908 33 K HN 0.584 8.650 8.250 -0.308 0.000 0.556 34 L N -0.709 120.099 121.223 -0.692 0.000 2.305 34 L HA 0.499 nan 4.340 nan 0.000 0.284 34 L C -1.488 174.974 176.870 -0.680 0.000 1.013 34 L CA -0.495 54.077 54.840 -0.448 0.000 0.819 34 L CB 1.746 43.694 42.059 -0.184 0.000 1.227 34 L HN -0.680 7.121 8.230 -0.715 0.000 0.417 35 F N 5.436 125.433 119.950 0.078 0.000 2.556 35 F HA 0.351 nan 4.527 nan 0.000 0.314 35 F C -1.589 174.171 175.800 -0.066 0.000 1.106 35 F CA -1.319 56.687 58.000 0.011 0.000 0.911 35 F CB 3.979 42.961 39.000 -0.029 0.000 1.190 35 F HN 0.770 9.122 8.300 0.087 0.000 0.448 36 Q N 3.070 122.787 119.800 -0.138 0.000 2.314 36 Q HA 0.316 nan 4.340 nan 0.000 0.258 36 Q C -1.145 174.716 176.000 -0.231 0.000 0.954 36 Q CA 0.608 56.023 55.803 -0.647 0.000 0.890 36 Q CB 0.762 28.827 28.738 -1.121 0.000 1.210 36 Q HN 0.302 8.535 8.270 -0.062 0.000 0.410 37 I N 5.125 125.591 120.570 -0.173 0.000 4.403 37 I HA 0.145 nan 4.170 nan 0.000 0.331 37 I C -1.709 174.349 176.117 -0.098 0.000 1.327 37 I CA -0.173 61.071 61.300 -0.093 0.000 1.175 37 I CB 1.508 39.487 38.000 -0.036 0.000 1.165 37 I HN 0.885 8.876 8.210 -0.190 0.105 0.413 38 D N -2.575 117.752 120.400 -0.122 0.000 2.728 38 D HA 0.123 nan 4.640 nan 0.000 0.249 38 D C 0.160 176.380 176.300 -0.133 0.000 1.225 38 D CA -0.335 53.606 54.000 -0.098 0.000 0.748 38 D CB 2.627 43.399 40.800 -0.046 0.000 1.326 38 D HN -0.745 7.525 8.370 -0.166 0.000 0.426 39 T N -1.149 113.295 114.554 -0.183 0.000 2.684 39 T HA -0.308 nan 4.350 nan 0.000 0.267 39 T C 0.611 175.048 174.700 -0.438 0.000 1.032 39 T CA 2.863 64.743 62.100 -0.368 0.000 1.155 39 T CB -0.063 68.475 68.868 -0.550 0.000 0.857 39 T HN 0.321 8.471 8.240 -0.149 0.000 0.457 40 Y N -2.207 118.133 120.300 0.068 0.000 2.736 40 Y HA 0.320 nan 4.550 nan 0.000 0.293 40 Y C -1.999 173.973 175.900 0.119 0.000 1.062 40 Y CA -2.760 55.401 58.100 0.102 0.000 1.247 40 Y CB -0.999 37.508 38.460 0.079 0.000 1.200 40 Y HN -0.431 7.810 8.280 -0.037 0.017 0.552 41 T N -0.238 114.443 114.554 0.212 0.000 2.957 41 T HA 0.579 nan 4.350 nan 0.000 0.336 41 T C -2.257 172.549 174.700 0.177 0.000 1.462 41 T CA -0.831 61.387 62.100 0.198 0.000 1.073 41 T CB 2.877 71.820 68.868 0.125 0.000 1.319 41 T HN 0.175 8.400 8.240 0.122 0.089 0.485 42 G N 2.999 111.949 108.800 0.250 0.000 2.730 42 G HA2 1.076 nan 3.960 nan 0.000 0.289 42 G HA3 1.076 nan 3.960 nan 0.000 0.289 42 G C -3.320 171.692 174.900 0.187 0.000 1.341 42 G CA -1.578 43.685 45.100 0.271 0.000 0.932 42 G HN 0.677 9.107 8.290 0.234 0.000 0.481 43 M N -1.366 118.349 119.600 0.193 0.000 2.470 43 M HA 0.648 nan 4.480 nan 0.000 0.285 43 M C -2.656 173.752 176.300 0.180 0.000 1.213 43 M CA -0.546 54.851 55.300 0.161 0.000 0.901 43 M CB 4.762 37.443 32.600 0.135 0.000 1.718 43 M HN 0.784 9.211 8.290 0.229 0.000 0.469 44 T N 1.366 116.000 114.554 0.134 0.000 2.812 44 T HA 0.787 nan 4.350 nan 0.000 0.282 44 T C -1.707 173.065 174.700 0.120 0.000 0.990 44 T CA -1.987 60.176 62.100 0.105 0.000 0.960 44 T CB 1.675 70.576 68.868 0.054 0.000 0.948 44 T HN 0.936 9.135 8.240 0.115 0.109 0.438 45 I N 7.300 127.962 120.570 0.154 0.000 2.428 45 I HA 0.497 nan 4.170 nan 0.000 0.296 45 I C -1.880 174.295 176.117 0.096 0.000 0.985 45 I CA -1.036 60.353 61.300 0.149 0.000 1.260 45 I CB 2.259 40.418 38.000 0.265 0.000 1.389 45 I HN 0.216 8.515 8.210 0.149 0.000 0.484 46 A N 4.967 127.832 122.820 0.076 0.000 2.532 46 A HA 0.283 nan 4.320 nan 0.000 0.296 46 A C -2.097 175.520 177.584 0.056 0.000 1.058 46 A CA -0.009 52.065 52.037 0.062 0.000 0.729 46 A CB 2.660 21.694 19.000 0.056 0.000 1.285 46 A HN 0.021 8.214 8.150 0.072 0.000 0.396 47 G N 0.906 109.737 108.800 0.052 0.000 2.250 47 G HA2 -0.107 nan 3.960 nan 0.000 0.189 47 G HA3 -0.107 nan 3.960 nan 0.000 0.189 47 G C -2.115 172.811 174.900 0.044 0.000 1.298 47 G CA -0.002 45.127 45.100 0.047 0.000 1.246 47 G HN -0.222 8.099 8.290 0.051 0.000 0.513 48 L N 3.660 124.908 121.223 0.043 0.000 2.361 48 L HA 0.328 nan 4.340 nan 0.000 0.278 48 L C 1.250 178.141 176.870 0.035 0.000 1.113 48 L CA -0.955 53.906 54.840 0.036 0.000 0.849 48 L CB 0.806 42.884 42.059 0.032 0.000 1.155 48 L HN -0.294 7.965 8.230 0.047 0.000 0.452 49 V N 5.416 125.348 119.914 0.029 0.000 2.282 49 V HA -0.439 nan 4.120 nan 0.000 0.249 49 V C 1.886 177.984 176.094 0.006 0.000 1.057 49 V CA 3.093 65.407 62.300 0.023 0.000 1.032 49 V CB -1.920 29.912 31.823 0.016 0.000 0.645 49 V HN 0.582 8.790 8.190 0.029 0.000 0.447 50 G N -1.026 107.776 108.800 0.004 0.000 2.628 50 G HA2 -0.387 nan 3.960 nan 0.000 0.217 50 G HA3 -0.387 nan 3.960 nan 0.000 0.217 50 G C 0.938 175.839 174.900 0.001 0.000 1.240 50 G CA 2.631 47.727 45.100 -0.006 0.000 0.792 50 G HN 0.266 8.561 8.290 0.008 0.000 0.593 51 D N 2.517 122.944 120.400 0.045 0.000 2.123 51 D HA -0.313 nan 4.640 nan 0.000 0.196 51 D C 2.066 178.398 176.300 0.054 0.000 0.992 51 D CA 2.921 57.006 54.000 0.142 0.000 0.833 51 D CB -0.713 40.215 40.800 0.213 0.000 0.954 51 D HN -0.251 8.143 8.370 0.039 0.000 0.455 52 A N -0.261 122.567 122.820 0.013 0.000 1.835 52 A HA -0.358 nan 4.320 nan 0.000 0.215 52 A C 2.077 179.587 177.584 -0.122 0.000 1.199 52 A CA 3.093 55.110 52.037 -0.034 0.000 0.615 52 A CB -0.754 18.259 19.000 0.022 0.000 0.838 52 A HN -0.250 7.919 8.150 0.032 0.000 0.444 53 Q N -1.644 118.084 119.800 -0.119 0.000 2.062 53 Q HA -0.456 nan 4.340 nan 0.000 0.209 53 Q C 2.311 178.154 176.000 -0.262 0.000 0.996 53 Q CA 3.475 59.156 55.803 -0.204 0.000 0.859 53 Q CB -0.088 28.567 28.738 -0.139 0.000 0.920 53 Q HN -0.425 7.807 8.270 -0.063 0.000 0.415 54 V N 0.454 120.219 119.914 -0.248 0.000 2.392 54 V HA -0.330 nan 4.120 nan 0.000 0.249 54 V C 1.474 177.208 176.094 -0.600 0.000 1.059 54 V CA 4.058 66.108 62.300 -0.416 0.000 1.051 54 V CB -0.459 31.136 31.823 -0.380 0.000 0.658 54 V HN -0.488 7.600 8.190 -0.170 0.000 0.455 55 L N -1.027 119.931 121.223 -0.442 0.000 2.046 55 L HA -0.214 nan 4.340 nan 0.000 0.208 55 L C 1.950 178.650 176.870 -0.283 0.000 1.077 55 L CA 2.659 57.246 54.840 -0.421 0.000 0.747 55 L CB -0.933 40.901 42.059 -0.374 0.000 0.896 55 L HN -0.697 7.259 8.230 -0.315 0.085 0.432 56 V N 0.013 119.753 119.914 -0.291 0.000 2.343 56 V HA -0.544 nan 4.120 nan 0.000 0.247 56 V C 1.748 177.703 176.094 -0.232 0.000 1.051 56 V CA 4.190 66.311 62.300 -0.298 0.000 1.036 56 V CB -0.508 30.980 31.823 -0.558 0.000 0.654 56 V HN 0.476 8.400 8.190 -0.303 0.085 0.451 57 R N -0.690 119.672 120.500 -0.231 0.000 2.073 57 R HA -0.407 nan 4.340 nan 0.000 0.234 57 R C 2.348 178.679 176.300 0.052 0.000 1.134 57 R CA 4.024 60.058 56.100 -0.109 0.000 0.952 57 R CB -0.284 29.958 30.300 -0.096 0.000 0.850 57 R HN -0.196 7.898 8.270 -0.294 0.000 0.433 58 Y N -0.693 119.536 120.300 -0.118 0.000 2.097 58 Y HA -0.320 nan 4.550 nan 0.000 0.282 58 Y C 2.531 178.371 175.900 -0.101 0.000 1.152 58 Y CA 1.143 59.183 58.100 -0.099 0.000 1.136 58 Y CB -0.790 37.604 38.460 -0.110 0.000 0.975 58 Y HN -0.069 8.170 8.280 -0.070 0.000 0.498 59 M N -0.941 118.692 119.600 0.055 0.000 2.082 59 M HA -0.503 nan 4.480 nan 0.000 0.258 59 M C 1.932 178.210 176.300 -0.037 0.000 1.069 59 M CA 2.463 57.748 55.300 -0.023 0.000 1.102 59 M CB -0.519 32.042 32.600 -0.064 0.000 1.336 59 M HN -0.161 8.149 8.290 0.033 0.000 0.404 60 K N -1.157 119.214 120.400 -0.049 0.000 2.020 60 K HA -0.460 nan 4.320 nan 0.000 0.212 60 K C 2.058 178.637 176.600 -0.034 0.000 1.050 60 K CA 3.632 59.886 56.287 -0.056 0.000 0.929 60 K CB 0.014 32.468 32.500 -0.077 0.000 0.714 60 K HN 0.045 8.258 8.250 -0.061 0.000 0.443 61 A N -2.171 120.640 122.820 -0.014 0.000 1.855 61 A HA -0.222 nan 4.320 nan 0.000 0.215 61 A C 1.941 179.521 177.584 -0.006 0.000 1.191 61 A CA 3.121 55.153 52.037 -0.008 0.000 0.613 61 A CB -0.874 18.127 19.000 0.001 0.000 0.829 61 A HN -0.260 7.889 8.150 -0.001 0.000 0.442 62 E N -0.733 119.461 120.200 -0.010 0.000 2.187 62 E HA -0.322 nan 4.350 nan 0.000 0.199 62 E C 2.396 179.007 176.600 0.018 0.000 1.004 62 E CA 2.641 59.037 56.400 -0.006 0.000 0.813 62 E CB -0.256 29.429 29.700 -0.025 0.000 0.736 62 E HN 0.012 8.369 8.360 -0.006 0.000 0.468 63 L N -1.461 119.755 121.223 -0.012 0.000 2.044 63 L HA -0.252 nan 4.340 nan 0.000 0.205 63 L C 1.759 178.656 176.870 0.045 0.000 1.075 63 L CA 3.286 58.115 54.840 -0.018 0.000 0.747 63 L CB -0.282 41.739 42.059 -0.064 0.000 0.903 63 L HN 0.085 8.291 8.230 -0.026 0.008 0.435 64 E N 0.240 120.452 120.200 0.021 0.000 2.085 64 E HA -0.397 nan 4.350 nan 0.000 0.194 64 E C 2.542 179.170 176.600 0.048 0.000 0.994 64 E CA 3.382 59.797 56.400 0.025 0.000 0.801 64 E CB 0.027 29.726 29.700 -0.001 0.000 0.743 64 E HN -0.678 7.681 8.360 -0.001 0.000 0.453 65 L N -0.687 120.565 121.223 0.048 0.000 2.017 65 L HA -0.367 nan 4.340 nan 0.000 0.208 65 L C 1.245 178.159 176.870 0.074 0.000 1.073 65 L CA 3.291 58.155 54.840 0.041 0.000 0.745 65 L CB -0.329 41.745 42.059 0.025 0.000 0.894 65 L HN 0.051 8.303 8.230 0.036 0.000 0.432 66 Y N -1.075 119.210 120.300 -0.026 0.000 2.128 66 Y HA -0.565 nan 4.550 nan 0.000 0.284 66 Y C 1.563 177.455 175.900 -0.014 0.000 1.154 66 Y CA 3.768 61.855 58.100 -0.021 0.000 1.149 66 Y CB -0.188 38.258 38.460 -0.023 0.000 0.976 66 Y HN -0.669 7.738 8.280 0.211 0.000 0.505 67 R N -1.160 119.516 120.500 0.293 0.000 2.097 67 R HA -0.508 nan 4.340 nan 0.000 0.236 67 R C 2.296 178.629 176.300 0.054 0.000 1.135 67 R CA 3.808 60.018 56.100 0.183 0.000 0.934 67 R CB -0.229 30.141 30.300 0.116 0.000 0.846 67 R HN 0.003 8.439 8.270 0.278 0.000 0.431 68 L N -1.561 119.679 121.223 0.027 0.000 2.012 68 L HA -0.305 nan 4.340 nan 0.000 0.210 68 L C 2.631 179.479 176.870 -0.037 0.000 1.073 68 L CA 2.998 57.835 54.840 -0.005 0.000 0.748 68 L CB -0.491 41.565 42.059 -0.004 0.000 0.891 68 L HN -0.396 7.861 8.230 0.044 0.000 0.431 69 Q N -2.540 117.218 119.800 -0.070 0.000 2.172 69 Q HA -0.233 nan 4.340 nan 0.000 0.200 69 Q C 1.774 177.684 176.000 -0.151 0.000 0.964 69 Q CA 2.208 57.947 55.803 -0.107 0.000 0.855 69 Q CB 0.340 29.001 28.738 -0.129 0.000 0.918 69 Q HN -0.374 7.861 8.270 -0.059 0.000 0.444 70 R N -3.619 116.754 120.500 -0.213 0.000 2.334 70 R HA 0.042 nan 4.340 nan 0.000 0.212 70 R C 0.072 176.321 176.300 -0.086 0.000 0.897 70 R CA -0.221 55.747 56.100 -0.221 0.000 1.056 70 R CB 0.818 30.834 30.300 -0.474 0.000 1.046 70 R HN -0.248 7.888 8.270 -0.224 0.000 0.513 71 R N -3.679 116.795 120.500 -0.042 0.000 4.016 71 R HA -0.371 nan 4.340 nan 0.000 0.385 71 R C -1.667 174.655 176.300 0.037 0.000 1.158 71 R CA 1.184 57.284 56.100 0.000 0.000 1.117 71 R CB -1.480 28.816 30.300 -0.007 0.000 1.635 71 R HN -0.159 8.080 8.270 -0.051 0.000 0.560 72 V N -2.914 117.040 119.914 0.066 0.000 3.049 72 V HA 0.216 nan 4.120 nan 0.000 0.309 72 V C -2.248 173.963 176.094 0.195 0.000 1.148 72 V CA -2.112 60.257 62.300 0.115 0.000 0.990 72 V CB 3.623 35.508 31.823 0.103 0.000 1.039 72 V HN -0.388 7.764 8.190 0.054 0.071 0.430 73 N N 3.643 122.450 118.700 0.178 0.000 2.492 73 N HA 0.075 nan 4.740 nan 0.000 0.260 73 N C -0.585 175.011 175.510 0.143 0.000 1.215 73 N CA 0.575 53.727 53.050 0.170 0.000 0.923 73 N CB 0.460 39.052 38.487 0.176 0.000 1.092 73 N HN 0.008 8.484 8.380 0.159 0.000 0.448 74 M N 2.727 122.312 119.600 -0.026 0.000 2.239 74 M HA 0.159 nan 4.480 nan 0.000 0.348 74 M C -1.917 174.306 176.300 -0.127 0.000 1.239 74 M CA -1.278 53.833 55.300 -0.314 0.000 1.114 74 M CB 0.667 32.804 32.600 -0.772 0.000 1.641 74 M HN 0.352 8.617 8.290 -0.042 0.000 0.453 75 P HA 0.169 nan 4.420 nan 0.000 0.272 75 P C -0.185 177.057 177.300 -0.096 0.000 1.223 75 P CA -0.741 62.337 63.100 -0.038 0.000 0.784 75 P CB 0.750 32.434 31.700 -0.026 0.000 0.923 76 I N 2.035 122.582 120.570 -0.040 0.000 2.179 76 I HA -0.466 nan 4.170 nan 0.000 0.242 76 I C 1.746 177.648 176.117 -0.359 0.000 1.088 76 I CA 3.029 64.274 61.300 -0.093 0.000 1.357 76 I CB -0.771 37.307 38.000 0.131 0.000 1.051 76 I HN -0.076 8.386 8.210 0.045 -0.225 0.409 77 E N -0.317 119.667 120.200 -0.359 0.000 2.204 77 E HA -0.400 nan 4.350 nan 0.000 0.195 77 E C 1.805 178.169 176.600 -0.394 0.000 0.990 77 E CA 3.397 59.494 56.400 -0.505 0.000 0.821 77 E CB -0.220 29.384 29.700 -0.161 0.000 0.750 77 E HN 0.255 8.466 8.360 -0.248 0.000 0.477 78 A N -0.520 122.141 122.820 -0.264 0.000 1.855 78 A HA -0.159 nan 4.320 nan 0.000 0.215 78 A C 1.824 179.250 177.584 -0.262 0.000 1.191 78 A CA 2.965 54.872 52.037 -0.218 0.000 0.613 78 A CB -1.014 17.874 19.000 -0.187 0.000 0.829 78 A HN -0.715 7.183 8.150 -0.221 0.119 0.442 79 V N -0.578 119.164 119.914 -0.288 0.000 2.324 79 V HA -0.503 nan 4.120 nan 0.000 0.250 79 V C 1.367 177.297 176.094 -0.273 0.000 1.060 79 V CA 3.333 65.478 62.300 -0.259 0.000 1.042 79 V CB -0.869 30.827 31.823 -0.212 0.000 0.650 79 V HN -0.074 7.949 8.190 -0.279 0.000 0.450 80 A N -2.521 120.048 122.820 -0.418 0.000 1.902 80 A HA -0.359 nan 4.320 nan 0.000 0.217 80 A C 2.143 179.550 177.584 -0.295 0.000 1.181 80 A CA 3.800 55.560 52.037 -0.461 0.000 0.623 80 A CB -0.712 17.687 19.000 -1.002 0.000 0.818 80 A HN 0.215 8.054 8.150 -0.515 0.001 0.443 81 T N 2.936 117.327 114.554 -0.272 0.000 2.777 81 T HA -0.247 nan 4.350 nan 0.000 0.266 81 T C 1.708 176.337 174.700 -0.118 0.000 1.040 81 T CA 4.393 66.398 62.100 -0.158 0.000 1.141 81 T CB -0.507 68.286 68.868 -0.125 0.000 0.868 81 T HN -0.194 7.778 8.240 -0.332 0.069 0.444 82 L N 2.300 123.445 121.223 -0.130 0.000 1.963 82 L HA -0.347 nan 4.340 nan 0.000 0.220 82 L C 1.158 177.975 176.870 -0.088 0.000 1.076 82 L CA 3.367 58.148 54.840 -0.097 0.000 0.772 82 L CB -0.522 41.469 42.059 -0.114 0.000 0.892 82 L HN 0.278 8.412 8.230 -0.161 0.000 0.435 83 L N -2.432 118.727 121.223 -0.108 0.000 1.990 83 L HA -0.473 nan 4.340 nan 0.000 0.213 83 L C 2.068 178.894 176.870 -0.074 0.000 1.072 83 L CA 2.853 57.636 54.840 -0.096 0.000 0.755 83 L CB -1.622 40.373 42.059 -0.106 0.000 0.889 83 L HN -0.019 8.130 8.230 -0.134 0.000 0.432 84 S N -1.450 114.204 115.700 -0.076 0.000 2.365 84 S HA -0.487 nan 4.470 nan 0.000 0.225 84 S C 2.156 176.734 174.600 -0.037 0.000 1.039 84 S CA 3.746 61.916 58.200 -0.050 0.000 1.033 84 S CB -0.338 62.831 63.200 -0.052 0.000 0.887 84 S HN 0.121 8.204 8.310 -0.101 0.167 0.447 85 N N 1.505 120.181 118.700 -0.040 0.000 2.069 85 N HA -0.369 nan 4.740 nan 0.000 0.191 85 N C 2.319 177.822 175.510 -0.011 0.000 1.031 85 N CA 3.642 56.676 53.050 -0.025 0.000 0.852 85 N CB -0.006 38.465 38.487 -0.026 0.000 1.018 85 N HN 0.071 8.349 8.380 -0.053 0.070 0.423 86 M N -0.077 119.514 119.600 -0.014 0.000 2.082 86 M HA -0.513 nan 4.480 nan 0.000 0.258 86 M C 2.213 178.544 176.300 0.052 0.000 1.071 86 M CA 4.215 59.523 55.300 0.012 0.000 1.103 86 M CB 0.091 32.679 32.600 -0.020 0.000 1.307 86 M HN -0.366 7.905 8.290 -0.031 0.000 0.409 87 L N -3.189 118.050 121.223 0.027 0.000 2.017 87 L HA -0.370 nan 4.340 nan 0.000 0.208 87 L C 2.732 179.630 176.870 0.047 0.000 1.073 87 L CA 3.071 57.955 54.840 0.073 0.000 0.745 87 L CB -0.800 41.277 42.059 0.030 0.000 0.894 87 L HN -0.291 7.931 8.230 -0.013 0.000 0.432 88 N N -1.129 117.572 118.700 0.003 0.000 2.188 88 N HA -0.326 nan 4.740 nan 0.000 0.184 88 N C 2.307 177.793 175.510 -0.039 0.000 1.018 88 N CA 3.098 56.128 53.050 -0.034 0.000 0.858 88 N CB 0.037 38.500 38.487 -0.039 0.000 0.989 88 N HN -0.331 8.047 8.380 -0.003 0.000 0.426 89 Q N -1.230 118.568 119.800 -0.004 0.000 2.368 89 Q HA -0.181 nan 4.340 nan 0.000 0.210 89 Q C 0.502 176.511 176.000 0.016 0.000 0.982 89 Q CA 2.552 58.359 55.803 0.007 0.000 0.884 89 Q CB 0.367 29.121 28.738 0.026 0.000 0.933 89 Q HN -0.247 8.027 8.270 0.007 0.000 0.460 90 V N -1.065 118.865 119.914 0.026 0.000 2.909 90 V HA 0.363 nan 4.120 nan 0.000 0.362 90 V C 0.058 176.143 176.094 -0.016 0.000 1.356 90 V CA -1.484 60.833 62.300 0.028 0.000 1.195 90 V CB -0.219 31.647 31.823 0.071 0.000 1.256 90 V HN -0.575 7.469 8.190 0.038 0.169 0.567 91 K N 2.756 123.092 120.400 -0.107 0.000 2.160 91 K HA -0.294 nan 4.320 nan 0.000 0.206 91 K C 0.449 176.947 176.600 -0.171 0.000 1.047 91 K CA 2.939 59.111 56.287 -0.193 0.000 0.930 91 K CB -0.435 31.846 32.500 -0.365 0.000 0.720 91 K HN -0.072 8.014 8.250 -0.121 0.091 0.450 92 Y N -4.061 116.241 120.300 0.003 0.000 2.583 92 Y HA -0.051 nan 4.550 nan 0.000 0.293 92 Y C -0.222 175.666 175.900 -0.020 0.000 1.157 92 Y CA 0.497 58.593 58.100 -0.006 0.000 1.315 92 Y CB 0.023 38.480 38.460 -0.005 0.000 1.021 92 Y HN -0.454 7.738 8.280 -0.098 0.029 0.536 93 M N -1.188 118.460 119.600 0.080 0.000 4.568 93 M HA 0.177 nan 4.480 nan 0.000 0.533 93 M C -2.562 173.692 176.300 -0.076 0.000 2.143 93 M CA -1.170 54.132 55.300 0.002 0.000 0.483 93 M CB 2.016 34.610 32.600 -0.011 0.000 1.438 93 M HN -0.359 7.792 8.290 0.045 0.167 0.591 94 P HA -0.057 nan 4.420 nan 0.000 0.269 94 P C -1.551 175.694 177.300 -0.093 0.000 1.217 94 P CA -0.091 62.989 63.100 -0.033 0.000 0.783 94 P CB 0.490 32.199 31.700 0.014 0.000 0.898 95 Y N -0.740 119.558 120.300 -0.004 0.000 2.539 95 Y HA -0.048 nan 4.550 nan 0.000 0.352 95 Y C 0.119 176.014 175.900 -0.007 0.000 1.004 95 Y CA -0.394 57.700 58.100 -0.010 0.000 1.278 95 Y CB -0.092 38.357 38.460 -0.019 0.000 1.136 95 Y HN 0.151 8.590 8.280 0.265 0.000 0.528 96 M N 6.023 125.675 119.600 0.087 0.000 2.922 96 M HA -0.046 nan 4.480 nan 0.000 0.294 96 M C -1.603 174.744 176.300 0.078 0.000 1.556 96 M CA 1.077 56.416 55.300 0.066 0.000 1.568 96 M CB -1.919 30.702 32.600 0.035 0.000 1.462 96 M HN 0.178 8.683 8.290 0.036 -0.193 0.489 97 V N 3.222 123.185 119.914 0.083 0.000 3.232 97 V HA 0.669 nan 4.120 nan 0.000 0.303 97 V C -2.964 173.161 176.094 0.052 0.000 1.311 97 V CA -1.650 60.690 62.300 0.066 0.000 1.061 97 V CB 4.935 36.799 31.823 0.068 0.000 1.085 97 V HN 0.091 8.324 8.190 0.088 0.010 0.447 98 Q N 0.658 120.485 119.800 0.047 0.000 2.295 98 Q HA 0.507 nan 4.340 nan 0.000 0.259 98 Q C -1.929 174.099 176.000 0.047 0.000 0.966 98 Q CA -0.703 55.127 55.803 0.044 0.000 0.763 98 Q CB 3.369 32.135 28.738 0.045 0.000 1.283 98 Q HN 0.267 8.566 8.270 0.049 0.000 0.445 99 L N 4.510 125.758 121.223 0.041 0.000 2.331 99 L HA 0.701 nan 4.340 nan 0.000 0.275 99 L C -2.020 174.886 176.870 0.060 0.000 1.022 99 L CA -1.143 53.724 54.840 0.046 0.000 0.812 99 L CB 2.986 45.057 42.059 0.021 0.000 1.257 99 L HN 0.547 8.799 8.230 0.036 0.000 0.435 100 L N 2.636 123.903 121.223 0.072 0.000 2.372 100 L HA 0.643 nan 4.340 nan 0.000 0.274 100 L C -2.517 174.413 176.870 0.101 0.000 0.988 100 L CA -0.751 54.141 54.840 0.087 0.000 0.833 100 L CB 2.793 44.895 42.059 0.072 0.000 1.236 100 L HN 0.055 8.330 8.230 0.074 0.000 0.410 101 V N 8.094 128.084 119.914 0.126 0.000 2.378 101 V HA 0.748 nan 4.120 nan 0.000 0.288 101 V C -1.930 174.279 176.094 0.191 0.000 1.016 101 V CA -2.753 59.622 62.300 0.124 0.000 0.840 101 V CB 2.990 34.846 31.823 0.056 0.000 0.994 101 V HN 0.435 8.719 8.190 0.156 0.000 0.431 102 G N 7.691 116.594 108.800 0.172 0.000 2.454 102 G HA2 0.851 nan 3.960 nan 0.000 0.329 102 G HA3 0.851 nan 3.960 nan 0.000 0.329 102 G C -2.469 172.550 174.900 0.198 0.000 1.177 102 G CA -1.873 43.341 45.100 0.190 0.000 0.951 102 G HN 0.253 8.636 8.290 0.155 0.000 0.485 103 G N -1.081 107.846 108.800 0.212 0.000 2.322 103 G HA2 0.524 nan 3.960 nan 0.000 0.295 103 G HA3 0.524 nan 3.960 nan 0.000 0.295 103 G C -3.476 171.544 174.900 0.200 0.000 1.369 103 G CA 0.601 45.828 45.100 0.212 0.000 0.821 103 G HN -0.287 8.136 8.290 0.222 0.000 0.536 104 I N -0.688 119.991 120.570 0.182 0.000 2.534 104 I HA 0.565 nan 4.170 nan 0.000 0.286 104 I C -2.403 173.750 176.117 0.061 0.000 1.094 104 I CA -2.114 59.246 61.300 0.100 0.000 1.055 104 I CB 2.211 40.222 38.000 0.017 0.000 1.225 104 I HN -0.024 8.319 8.210 0.221 0.000 0.435 105 D N 7.241 127.701 120.400 0.099 0.000 3.016 105 D HA 0.032 nan 4.640 nan 0.000 0.237 105 D C 0.731 177.033 176.300 0.004 0.000 1.275 105 D CA 0.593 54.629 54.000 0.060 0.000 1.231 105 D CB -0.488 40.389 40.800 0.128 0.000 0.924 105 D HN -0.044 8.424 8.370 0.164 0.000 0.200 106 T N -0.848 113.738 114.554 0.054 0.000 2.915 106 T HA -0.029 nan 4.350 nan 0.000 0.269 106 T C -0.098 174.595 174.700 -0.013 0.000 1.071 106 T CA 1.327 63.441 62.100 0.024 0.000 1.132 106 T CB -0.049 68.856 68.868 0.061 0.000 0.878 106 T HN 0.061 8.366 8.240 0.108 0.000 0.479 107 A N -0.145 122.650 122.820 -0.041 0.000 2.581 107 A HA 0.498 nan 4.320 nan 0.000 0.290 107 A C -3.562 173.825 177.584 -0.329 0.000 1.119 107 A CA -1.585 50.350 52.037 -0.170 0.000 0.670 107 A CB 0.860 19.746 19.000 -0.191 0.000 1.280 107 A HN -0.400 8.023 8.150 0.023 -0.259 0.425 108 P HA 0.572 nan 4.420 nan 0.000 0.277 108 P C -1.589 175.414 177.300 -0.496 0.000 1.240 108 P CA 0.003 62.947 63.100 -0.260 0.000 0.798 108 P CB 0.595 32.220 31.700 -0.125 0.000 0.979 109 H N -0.676 118.432 119.070 0.063 0.000 2.990 109 H HA 0.413 nan 4.556 nan 0.000 0.343 109 H C -1.889 173.474 175.328 0.059 0.000 1.270 109 H CA -1.002 55.075 56.048 0.047 0.000 1.118 109 H CB 4.418 34.318 29.762 0.230 0.000 1.861 109 H HN 0.582 8.913 8.280 0.086 0.000 0.544 110 V N -0.547 119.425 119.914 0.096 0.000 2.775 110 V HA 0.368 nan 4.120 nan 0.000 0.295 110 V C -2.628 173.442 176.094 -0.041 0.000 1.226 110 V CA -0.256 62.108 62.300 0.105 0.000 0.934 110 V CB 2.190 34.027 31.823 0.024 0.000 1.056 110 V HN 0.441 8.535 8.190 -0.160 0.000 0.436 111 F N 7.805 127.774 119.950 0.031 0.000 2.522 111 F HA 0.827 nan 4.527 nan 0.000 0.324 111 F C -1.659 174.145 175.800 0.007 0.000 1.077 111 F CA -2.754 55.251 58.000 0.009 0.000 0.944 111 F CB 4.130 43.126 39.000 -0.008 0.000 1.175 111 F HN 0.642 9.247 8.300 0.508 0.000 0.468 112 S N 0.891 116.701 115.700 0.185 0.000 2.442 112 S HA 0.741 nan 4.470 nan 0.000 0.297 112 S C -1.403 173.261 174.600 0.106 0.000 1.131 112 S CA -1.580 56.686 58.200 0.111 0.000 1.092 112 S CB 0.763 64.002 63.200 0.065 0.000 0.998 112 S HN 0.858 9.157 8.310 0.163 0.108 0.478 113 I N 6.848 127.463 120.570 0.075 0.000 2.498 113 I HA 0.653 nan 4.170 nan 0.000 0.290 113 I C -1.943 174.194 176.117 0.033 0.000 1.032 113 I CA -2.341 58.986 61.300 0.046 0.000 1.073 113 I CB 2.434 40.448 38.000 0.022 0.000 1.251 113 I HN 0.891 9.144 8.210 0.072 0.000 0.426 114 D N 4.932 125.347 120.400 0.025 0.000 2.384 114 D HA 0.565 nan 4.640 nan 0.000 0.250 114 D C 0.438 176.751 176.300 0.022 0.000 1.029 114 D CA -1.576 52.437 54.000 0.022 0.000 0.990 114 D CB 1.482 42.291 40.800 0.015 0.000 1.175 114 D HN 0.296 8.679 8.370 0.023 0.000 0.532 115 A N -1.768 121.069 122.820 0.029 0.000 2.186 115 A HA -0.228 nan 4.320 nan 0.000 0.219 115 A C 0.377 177.976 177.584 0.025 0.000 1.159 115 A CA 2.446 54.509 52.037 0.043 0.000 0.680 115 A CB -0.734 18.294 19.000 0.046 0.000 0.787 115 A HN 0.561 8.728 8.150 0.029 0.000 0.467 116 A N -5.260 117.561 122.820 0.001 0.000 2.430 116 A HA 0.219 nan 4.320 nan 0.000 0.243 116 A C 0.249 177.819 177.584 -0.025 0.000 1.254 116 A CA -0.790 51.230 52.037 -0.027 0.000 0.914 116 A CB 0.527 19.501 19.000 -0.043 0.000 0.998 116 A HN -0.309 8.045 8.150 0.004 -0.201 0.515 117 G N -0.952 107.843 108.800 -0.008 0.000 2.160 117 G HA2 -0.290 nan 3.960 nan 0.000 0.244 117 G HA3 -0.290 nan 3.960 nan 0.000 0.244 117 G C -0.386 174.508 174.900 -0.010 0.000 1.022 117 G CA 0.013 45.106 45.100 -0.012 0.000 0.741 117 G HN 0.110 8.256 8.290 0.002 0.146 0.508 118 G N -1.079 107.720 108.800 -0.002 0.000 2.339 118 G HA2 0.187 nan 3.960 nan 0.000 0.287 118 G HA3 0.187 nan 3.960 nan 0.000 0.287 118 G C -2.557 172.356 174.900 0.023 0.000 1.163 118 G CA -0.717 44.387 45.100 0.006 0.000 0.872 118 G HN -0.246 8.386 8.290 -0.002 -0.342 0.464 119 S N 3.456 119.178 115.700 0.038 0.000 2.561 119 S HA 0.767 nan 4.470 nan 0.000 0.303 119 S C -1.312 173.364 174.600 0.126 0.000 1.110 119 S CA -1.614 56.636 58.200 0.084 0.000 1.034 119 S CB 1.661 64.895 63.200 0.056 0.000 1.010 119 S HN 0.092 8.420 8.310 0.030 0.000 0.482 120 V N 6.328 126.336 119.914 0.155 0.000 2.777 120 V HA 0.373 nan 4.120 nan 0.000 0.306 120 V C -2.843 173.258 176.094 0.012 0.000 1.112 120 V CA -0.677 61.677 62.300 0.089 0.000 0.917 120 V CB 4.460 36.296 31.823 0.022 0.000 1.018 120 V HN 0.680 8.970 8.190 0.166 0.000 0.426 121 E N 6.520 126.608 120.200 -0.186 0.000 2.231 121 E HA 0.418 nan 4.350 nan 0.000 0.277 121 E C -1.374 175.052 176.600 -0.290 0.000 0.999 121 E CA -0.549 55.525 56.400 -0.544 0.000 0.827 121 E CB 1.542 30.620 29.700 -1.036 0.000 1.101 121 E HN 0.287 8.578 8.360 -0.116 0.000 0.393 122 D N 5.056 125.300 120.400 -0.260 0.000 2.636 122 D HA 0.230 nan 4.640 nan 0.000 0.275 122 D C -0.093 176.107 176.300 -0.166 0.000 1.130 122 D CA -1.587 52.295 54.000 -0.195 0.000 1.031 122 D CB 3.018 43.688 40.800 -0.217 0.000 1.451 122 D HN -0.214 7.972 8.370 -0.306 0.000 0.505 123 I N -5.037 115.453 120.570 -0.132 0.000 3.226 123 I HA 0.063 nan 4.170 nan 0.000 0.277 123 I C -1.995 174.115 176.117 -0.011 0.000 1.243 123 I CA 0.961 62.249 61.300 -0.021 0.000 1.459 123 I CB 0.264 38.338 38.000 0.123 0.000 1.093 123 I HN 0.159 8.262 8.210 -0.178 0.000 0.453 124 Y N -6.260 113.905 120.300 -0.226 0.000 2.687 124 Y HA 0.521 nan 4.550 nan 0.000 0.338 124 Y C -2.934 172.842 175.900 -0.207 0.000 1.189 124 Y CA -2.114 55.814 58.100 -0.287 0.000 1.097 124 Y CB 2.146 40.291 38.460 -0.526 0.000 1.342 124 Y HN -1.023 6.998 8.280 -0.359 0.043 0.461 125 A N -0.701 122.002 122.820 -0.194 0.000 2.597 125 A HA 0.283 nan 4.320 nan 0.000 0.292 125 A C -2.986 174.449 177.584 -0.248 0.000 1.057 125 A CA 0.376 52.260 52.037 -0.254 0.000 0.674 125 A CB 3.522 22.489 19.000 -0.056 0.000 1.278 125 A HN 0.686 8.792 8.150 -0.073 0.000 0.416 126 S N -1.707 113.785 115.700 -0.347 0.000 2.638 126 S HA 0.784 nan 4.470 nan 0.000 0.302 126 S C -0.709 173.942 174.600 0.085 0.000 1.096 126 S CA -2.129 55.978 58.200 -0.155 0.000 0.953 126 S CB 1.983 65.018 63.200 -0.275 0.000 1.107 126 S HN -0.327 7.769 8.310 -0.356 0.000 0.503 127 T N 3.963 118.556 114.554 0.065 0.000 2.933 127 T HA 0.503 nan 4.350 nan 0.000 0.305 127 T C -1.859 172.883 174.700 0.071 0.000 1.092 127 T CA -0.324 61.826 62.100 0.083 0.000 1.008 127 T CB 2.947 71.854 68.868 0.065 0.000 1.102 127 T HN 0.414 8.673 8.240 0.031 0.000 0.469 128 G N 6.016 114.858 108.800 0.070 0.000 2.541 128 G HA2 -0.264 nan 3.960 nan 0.000 0.686 128 G HA3 -0.264 nan 3.960 nan 0.000 0.686 128 G C -0.437 174.503 174.900 0.066 0.000 1.286 128 G CA 0.033 45.171 45.100 0.063 0.000 0.894 128 G HN -0.348 8.127 8.290 0.070 -0.143 0.575 129 S N 3.571 119.311 115.700 0.066 0.000 2.381 129 S HA -0.317 nan 4.470 nan 0.000 0.230 129 S C 1.378 176.037 174.600 0.099 0.000 1.052 129 S CA 2.835 61.079 58.200 0.074 0.000 1.068 129 S CB -0.134 63.115 63.200 0.081 0.000 0.918 129 S HN 0.210 8.557 8.310 0.062 0.000 0.448 130 G N -1.596 107.289 108.800 0.141 0.000 3.233 130 G HA2 0.212 nan 3.960 nan 0.000 0.227 130 G HA3 0.212 nan 3.960 nan 0.000 0.227 130 G C 0.744 175.742 174.900 0.163 0.000 1.175 130 G CA -0.441 44.805 45.100 0.243 0.000 0.781 130 G HN -0.650 7.693 8.290 0.119 0.018 0.542 131 S N 3.154 118.912 115.700 0.096 0.000 2.368 131 S HA -0.252 nan 4.470 nan 0.000 0.226 131 S C -0.666 174.031 174.600 0.162 0.000 1.044 131 S CA 5.639 63.927 58.200 0.146 0.000 1.062 131 S CB -2.117 61.193 63.200 0.183 0.000 0.931 131 S HN 0.298 8.475 8.310 0.081 0.181 0.440 132 P HA -0.247 nan 4.420 nan 0.000 0.215 132 P C 1.611 178.857 177.300 -0.090 0.000 1.163 132 P CA 2.987 65.990 63.100 -0.162 0.000 0.894 132 P CB -0.248 31.154 31.700 -0.498 0.000 0.791 133 F N -4.759 115.252 119.950 0.103 0.000 2.065 133 F HA -0.419 nan 4.527 nan 0.000 0.298 133 F C 2.499 178.346 175.800 0.079 0.000 1.112 133 F CA 3.737 61.783 58.000 0.076 0.000 1.212 133 F CB -1.568 37.462 39.000 0.050 0.000 0.975 133 F HN -0.697 7.208 8.300 -0.659 0.000 0.476 134 V N -0.146 119.909 119.914 0.235 0.000 2.295 134 V HA -0.426 nan 4.120 nan 0.000 0.246 134 V C 1.282 177.432 176.094 0.094 0.000 1.049 134 V CA 3.502 65.870 62.300 0.113 0.000 1.024 134 V CB -0.671 31.170 31.823 0.030 0.000 0.648 134 V HN -0.725 7.616 8.190 0.251 0.000 0.447 135 Y N -0.495 119.857 120.300 0.086 0.000 2.298 135 Y HA -0.431 nan 4.550 nan 0.000 0.287 135 Y C 2.343 178.301 175.900 0.097 0.000 1.164 135 Y CA 4.260 62.422 58.100 0.103 0.000 1.229 135 Y CB -0.836 37.651 38.460 0.043 0.000 0.977 135 Y HN 0.431 8.855 8.280 0.241 0.000 0.538 136 G N -0.819 108.116 108.800 0.225 0.000 2.484 136 G HA2 -0.461 nan 3.960 nan 0.000 0.215 136 G HA3 -0.461 nan 3.960 nan 0.000 0.215 136 G C 0.747 175.726 174.900 0.132 0.000 1.219 136 G CA 1.867 47.067 45.100 0.165 0.000 0.791 136 G HN 0.095 8.379 8.290 0.221 0.138 0.550 137 V N 0.970 120.951 119.914 0.111 0.000 2.490 137 V HA -0.265 nan 4.120 nan 0.000 0.250 137 V C 1.577 177.691 176.094 0.034 0.000 1.061 137 V CA 2.721 65.060 62.300 0.065 0.000 1.064 137 V CB -0.608 31.243 31.823 0.048 0.000 0.670 137 V HN -0.402 7.868 8.190 0.133 0.000 0.461 138 L N 0.287 121.520 121.223 0.016 0.000 2.056 138 L HA -0.306 nan 4.340 nan 0.000 0.207 138 L C 2.031 178.888 176.870 -0.022 0.000 1.078 138 L CA 3.416 58.200 54.840 -0.092 0.000 0.749 138 L CB -1.010 40.920 42.059 -0.216 0.000 0.901 138 L HN 0.561 8.799 8.230 0.044 0.017 0.433 139 E N -0.859 119.420 120.200 0.131 0.000 2.160 139 E HA -0.335 nan 4.350 nan 0.000 0.195 139 E C 1.939 178.605 176.600 0.111 0.000 0.991 139 E CA 2.701 59.215 56.400 0.190 0.000 0.810 139 E CB -0.513 29.313 29.700 0.209 0.000 0.742 139 E HN -0.329 8.136 8.360 0.175 0.000 0.466 140 S N -2.056 113.690 115.700 0.077 0.000 2.406 140 S HA -0.073 nan 4.470 nan 0.000 0.224 140 S C 1.291 175.906 174.600 0.025 0.000 1.030 140 S CA 2.183 60.413 58.200 0.050 0.000 0.958 140 S CB 0.697 63.925 63.200 0.047 0.000 0.811 140 S HN -0.568 7.662 8.310 0.080 0.128 0.489 141 Q N -2.590 117.219 119.800 0.014 0.000 2.127 141 Q HA 0.113 nan 4.340 nan 0.000 0.222 141 Q C -0.993 174.990 176.000 -0.029 0.000 0.794 141 Q CA -0.598 55.198 55.803 -0.011 0.000 1.010 141 Q CB 2.521 31.251 28.738 -0.013 0.000 1.170 141 Q HN -0.225 8.055 8.270 0.017 0.000 0.479 142 Y N 1.420 121.621 120.300 -0.164 0.000 2.309 142 Y HA -0.108 nan 4.550 nan 0.000 0.327 142 Y C -1.483 174.329 175.900 -0.146 0.000 1.172 142 Y CA 0.300 58.265 58.100 -0.224 0.000 1.280 142 Y CB 0.992 39.165 38.460 -0.478 0.000 1.234 142 Y HN -0.393 7.913 8.280 0.043 0.000 0.512 143 S N 6.374 121.386 115.700 -1.147 0.000 2.575 143 S HA 0.312 nan 4.470 nan 0.000 0.278 143 S C 0.195 174.171 174.600 -1.040 0.000 1.139 143 S CA -2.230 55.427 58.200 -0.906 0.000 0.954 143 S CB 1.786 64.746 63.200 -0.399 0.000 1.054 143 S HN -0.192 7.500 8.310 -1.031 0.000 0.483 144 E N 6.302 126.075 120.200 -0.712 0.000 2.463 144 E HA -0.231 nan 4.350 nan 0.000 0.201 144 E C 0.730 177.226 176.600 -0.175 0.000 1.045 144 E CA 1.737 57.961 56.400 -0.295 0.000 0.872 144 E CB -0.946 28.723 29.700 -0.051 0.000 0.797 144 E HN 0.684 8.698 8.360 -0.577 0.000 0.538 145 K N -1.321 118.959 120.400 -0.200 0.000 2.570 145 K HA 0.034 nan 4.320 nan 0.000 0.210 145 K C -0.418 176.113 176.600 -0.116 0.000 1.048 145 K CA -0.938 55.276 56.287 -0.122 0.000 1.167 145 K CB -0.385 32.054 32.500 -0.101 0.000 0.892 145 K HN -0.751 7.269 8.250 -0.266 0.070 0.480 146 M N -0.733 118.785 119.600 -0.136 0.000 2.359 146 M HA 0.220 nan 4.480 nan 0.000 0.322 146 M C -0.077 176.191 176.300 -0.054 0.000 1.166 146 M CA -0.224 55.017 55.300 -0.098 0.000 1.067 146 M CB 1.609 34.143 32.600 -0.110 0.000 1.523 146 M HN -0.681 7.415 8.290 -0.180 0.086 0.467 147 T N -2.699 111.830 114.554 -0.041 0.000 2.918 147 T HA 0.296 nan 4.350 nan 0.000 0.283 147 T C 0.920 175.609 174.700 -0.020 0.000 1.001 147 T CA -1.557 60.526 62.100 -0.028 0.000 1.041 147 T CB 2.003 70.855 68.868 -0.027 0.000 1.028 147 T HN 0.104 8.616 8.240 -0.045 -0.299 0.511 148 V N 1.894 121.799 119.914 -0.015 0.000 2.546 148 V HA -0.343 nan 4.120 nan 0.000 0.254 148 V C 0.917 177.002 176.094 -0.016 0.000 1.076 148 V CA 3.695 65.987 62.300 -0.013 0.000 1.087 148 V CB -0.250 31.564 31.823 -0.014 0.000 0.674 148 V HN 0.658 8.839 8.190 -0.015 0.000 0.470 149 D N -2.082 118.307 120.400 -0.018 0.000 2.137 149 D HA -0.226 nan 4.640 nan 0.000 0.202 149 D C 2.064 178.352 176.300 -0.020 0.000 0.970 149 D CA 3.967 57.956 54.000 -0.019 0.000 0.837 149 D CB -0.081 40.708 40.800 -0.018 0.000 0.981 149 D HN -0.430 7.890 8.370 -0.018 0.039 0.475 150 E N -0.044 120.143 120.200 -0.022 0.000 2.085 150 E HA -0.367 nan 4.350 nan 0.000 0.194 150 E C 2.343 178.933 176.600 -0.018 0.000 0.994 150 E CA 2.505 58.890 56.400 -0.024 0.000 0.801 150 E CB -0.116 29.563 29.700 -0.035 0.000 0.743 150 E HN -0.296 7.976 8.360 -0.023 0.074 0.453 151 G N -0.554 108.240 108.800 -0.010 0.000 2.514 151 G HA2 -0.374 nan 3.960 nan 0.000 0.217 151 G HA3 -0.374 nan 3.960 nan 0.000 0.217 151 G C 0.814 175.708 174.900 -0.010 0.000 1.198 151 G CA 2.160 47.263 45.100 0.004 0.000 0.780 151 G HN 0.207 8.489 8.290 -0.012 -0.000 0.565 152 V N 1.226 121.129 119.914 -0.018 0.000 2.453 152 V HA -0.431 nan 4.120 nan 0.000 0.252 152 V C 1.375 177.455 176.094 -0.024 0.000 1.068 152 V CA 3.272 65.557 62.300 -0.026 0.000 1.070 152 V CB -0.331 31.474 31.823 -0.029 0.000 0.664 152 V HN -0.168 8.011 8.190 -0.018 0.000 0.461 153 D N -0.159 120.228 120.400 -0.020 0.000 2.091 153 D HA -0.192 nan 4.640 nan 0.000 0.199 153 D C 1.838 178.127 176.300 -0.019 0.000 0.980 153 D CA 3.913 57.901 54.000 -0.019 0.000 0.831 153 D CB -0.261 40.528 40.800 -0.019 0.000 0.987 153 D HN -0.814 7.442 8.370 -0.019 0.102 0.460 154 L N 0.415 121.628 121.223 -0.017 0.000 2.021 154 L HA -0.417 nan 4.340 nan 0.000 0.215 154 L C 1.657 178.513 176.870 -0.023 0.000 1.074 154 L CA 3.413 58.243 54.840 -0.017 0.000 0.760 154 L CB -0.439 41.616 42.059 -0.007 0.000 0.889 154 L HN -0.054 8.166 8.230 -0.016 0.000 0.433 155 V N -0.638 119.259 119.914 -0.027 0.000 2.233 155 V HA -0.556 nan 4.120 nan 0.000 0.247 155 V C 1.980 178.059 176.094 -0.026 0.000 1.050 155 V CA 4.821 67.100 62.300 -0.034 0.000 1.010 155 V CB -0.843 30.958 31.823 -0.037 0.000 0.637 155 V HN -0.057 8.118 8.190 -0.023 0.001 0.444 156 I N -1.710 118.846 120.570 -0.024 0.000 2.145 156 I HA -0.687 nan 4.170 nan 0.000 0.244 156 I C 1.969 178.076 176.117 -0.015 0.000 1.075 156 I CA 4.156 65.444 61.300 -0.020 0.000 1.332 156 I CB -0.645 37.344 38.000 -0.020 0.000 1.033 156 I HN -0.698 7.497 8.210 -0.025 0.000 0.410 157 R N -1.418 119.073 120.500 -0.015 0.000 2.080 157 R HA -0.439 nan 4.340 nan 0.000 0.236 157 R C 2.196 178.494 176.300 -0.004 0.000 1.137 157 R CA 3.754 59.848 56.100 -0.010 0.000 0.943 157 R CB -0.456 29.838 30.300 -0.010 0.000 0.846 157 R HN 0.228 8.488 8.270 -0.017 -0.000 0.431 158 A N -0.221 122.596 122.820 -0.005 0.000 1.892 158 A HA -0.270 nan 4.320 nan 0.000 0.218 158 A C 2.418 180.014 177.584 0.020 0.000 1.188 158 A CA 3.056 55.096 52.037 0.007 0.000 0.631 158 A CB -0.827 18.163 19.000 -0.017 0.000 0.822 158 A HN 0.219 8.253 8.150 -0.013 0.108 0.447 159 I N -2.768 117.805 120.570 0.005 0.000 2.286 159 I HA -0.554 nan 4.170 nan 0.000 0.245 159 I C 2.020 178.141 176.117 0.006 0.000 1.104 159 I CA 3.964 65.271 61.300 0.011 0.000 1.397 159 I CB -0.186 37.813 38.000 -0.001 0.000 1.072 159 I HN 0.451 8.658 8.210 -0.006 0.000 0.417 160 S N 0.308 116.004 115.700 -0.006 0.000 2.400 160 S HA -0.365 nan 4.470 nan 0.000 0.232 160 S C 1.911 176.493 174.600 -0.030 0.000 1.025 160 S CA 4.010 62.200 58.200 -0.017 0.000 0.993 160 S CB -0.636 62.553 63.200 -0.018 0.000 0.808 160 S HN 0.222 8.527 8.310 -0.007 0.000 0.478 161 A N 0.491 123.299 122.820 -0.020 0.000 1.855 161 A HA -0.182 nan 4.320 nan 0.000 0.215 161 A C 1.507 179.030 177.584 -0.101 0.000 1.191 161 A CA 2.837 54.849 52.037 -0.042 0.000 0.613 161 A CB -0.805 18.200 19.000 0.009 0.000 0.829 161 A HN -0.093 8.046 8.150 -0.004 0.009 0.442 162 A N -2.140 120.676 122.820 -0.007 0.000 1.972 162 A HA -0.325 nan 4.320 nan 0.000 0.219 162 A C 2.078 179.622 177.584 -0.067 0.000 1.169 162 A CA 2.940 54.995 52.037 0.030 0.000 0.635 162 A CB -0.758 18.364 19.000 0.203 0.000 0.810 162 A HN -0.477 7.700 8.150 0.045 0.000 0.446 163 K N -3.673 116.701 120.400 -0.043 0.000 2.152 163 K HA -0.330 nan 4.320 nan 0.000 0.206 163 K C 2.025 178.570 176.600 -0.092 0.000 1.048 163 K CA 2.877 59.138 56.287 -0.044 0.000 0.933 163 K CB -0.364 32.120 32.500 -0.026 0.000 0.721 163 K HN -0.113 8.037 8.250 -0.022 0.086 0.447 164 Q N -2.720 116.992 119.800 -0.147 0.000 2.049 164 Q HA -0.130 nan 4.340 nan 0.000 0.198 164 Q C 1.886 177.736 176.000 -0.249 0.000 0.971 164 Q CA 2.126 57.828 55.803 -0.169 0.000 0.833 164 Q CB 0.218 28.859 28.738 -0.162 0.000 0.896 164 Q HN -0.577 7.474 8.270 -0.145 0.132 0.434 165 R N -3.543 116.662 120.500 -0.492 0.000 2.359 165 R HA 0.140 nan 4.340 nan 0.000 0.231 165 R C -0.844 175.205 176.300 -0.419 0.000 0.913 165 R CA -0.892 54.799 56.100 -0.682 0.000 1.075 165 R CB 0.426 29.809 30.300 -1.528 0.000 1.087 165 R HN -0.688 7.242 8.270 -0.567 0.000 0.515 166 D N -1.311 118.979 120.400 -0.183 0.000 2.476 166 D HA 0.227 nan 4.640 nan 0.000 0.251 166 D C 0.250 176.572 176.300 0.038 0.000 1.291 166 D CA -1.075 52.963 54.000 0.063 0.000 0.939 166 D CB 1.532 42.472 40.800 0.232 0.000 1.221 166 D HN -0.637 7.554 8.370 -0.207 0.054 0.567 167 S N 6.429 122.154 115.700 0.041 0.000 2.440 167 S HA -0.303 nan 4.470 nan 0.000 0.238 167 S C 1.459 176.085 174.600 0.044 0.000 1.010 167 S CA 2.675 60.895 58.200 0.034 0.000 0.972 167 S CB -0.046 63.175 63.200 0.036 0.000 0.774 167 S HN 0.543 8.885 8.310 0.055 0.000 0.501 168 A N 1.052 123.907 122.820 0.059 0.000 2.119 168 A HA -0.060 nan 4.320 nan 0.000 0.217 168 A C 0.357 177.971 177.584 0.050 0.000 1.153 168 A CA 1.097 53.167 52.037 0.056 0.000 0.692 168 A CB -0.008 19.030 19.000 0.064 0.000 0.799 168 A HN -0.388 8.037 8.150 0.074 -0.231 0.458 169 S N -2.714 113.016 115.700 0.051 0.000 2.608 169 S HA 0.194 nan 4.470 nan 0.000 0.291 169 S C -1.456 173.160 174.600 0.025 0.000 1.146 169 S CA 0.111 58.336 58.200 0.042 0.000 1.043 169 S CB 1.697 64.930 63.200 0.055 0.000 1.037 169 S HN -0.482 7.705 8.310 0.054 0.154 0.520 170 G N -1.177 107.635 108.800 0.019 0.000 2.313 170 G HA2 -0.095 nan 3.960 nan 0.000 0.296 170 G HA3 -0.095 nan 3.960 nan 0.000 0.296 170 G C -2.385 172.521 174.900 0.009 0.000 1.356 170 G CA 0.221 45.328 45.100 0.011 0.000 0.833 170 G HN 0.191 8.823 8.290 0.020 -0.330 0.552 171 G N -3.747 105.057 108.800 0.007 0.000 2.760 171 G HA2 -0.359 nan 3.960 nan 0.000 0.246 171 G HA3 -0.359 nan 3.960 nan 0.000 0.246 171 G C -1.500 173.399 174.900 -0.001 0.000 1.359 171 G CA -0.342 44.761 45.100 0.005 0.000 0.861 171 G HN -0.145 8.148 8.290 0.006 0.000 0.541 172 M N 0.044 119.642 119.600 -0.003 0.000 2.269 172 M HA -0.106 nan 4.480 nan 0.000 0.350 172 M C -0.661 175.630 176.300 -0.014 0.000 1.429 172 M CA 0.441 55.736 55.300 -0.008 0.000 1.063 172 M CB 0.403 32.998 32.600 -0.008 0.000 1.841 172 M HN 0.190 8.480 8.290 0.000 0.000 0.455 173 I N 6.267 126.828 120.570 -0.016 0.000 2.472 173 I HA 0.130 nan 4.170 nan 0.000 0.290 173 I C -1.241 174.860 176.117 -0.027 0.000 1.016 173 I CA -1.565 59.722 61.300 -0.020 0.000 1.348 173 I CB 1.199 39.188 38.000 -0.018 0.000 1.417 173 I HN 0.048 8.249 8.210 -0.014 0.000 0.521 174 D N 5.955 126.334 120.400 -0.036 0.000 2.738 174 D HA 0.282 nan 4.640 nan 0.000 0.237 174 D C -2.712 173.557 176.300 -0.052 0.000 1.123 174 D CA -1.483 52.491 54.000 -0.043 0.000 0.856 174 D CB 3.182 43.955 40.800 -0.045 0.000 1.552 174 D HN 0.485 8.831 8.370 -0.039 0.000 0.480 175 V N -0.444 119.436 119.914 -0.057 0.000 3.001 175 V HA 0.925 nan 4.120 nan 0.000 0.314 175 V C -2.333 173.696 176.094 -0.108 0.000 1.099 175 V CA -2.678 59.578 62.300 -0.073 0.000 0.989 175 V CB 3.791 35.577 31.823 -0.062 0.000 1.040 175 V HN 0.239 8.397 8.190 -0.052 0.000 0.434 176 A N 4.477 127.201 122.820 -0.160 0.000 2.455 176 A HA 0.874 nan 4.320 nan 0.000 0.300 176 A C -3.249 174.170 177.584 -0.275 0.000 1.040 176 A CA -1.244 50.617 52.037 -0.293 0.000 0.697 176 A CB 3.707 22.396 19.000 -0.517 0.000 1.265 176 A HN 0.785 8.853 8.150 -0.137 0.000 0.407 177 V N 3.308 123.069 119.914 -0.256 0.000 2.555 177 V HA 0.983 nan 4.120 nan 0.000 0.302 177 V C -2.457 173.531 176.094 -0.176 0.000 1.038 177 V CA -2.912 59.289 62.300 -0.163 0.000 0.887 177 V CB 3.253 35.021 31.823 -0.091 0.000 0.991 177 V HN 0.518 8.544 8.190 -0.273 0.000 0.434 178 I N 7.267 127.783 120.570 -0.091 0.000 2.418 178 I HA 0.842 nan 4.170 nan 0.000 0.287 178 I C -2.875 173.274 176.117 0.053 0.000 1.008 178 I CA -1.853 59.449 61.300 0.005 0.000 1.104 178 I CB 2.261 40.313 38.000 0.087 0.000 1.264 178 I HN 0.771 8.943 8.210 -0.064 0.000 0.438 179 T N 7.538 122.140 114.554 0.079 0.000 2.916 179 T HA 0.603 nan 4.350 nan 0.000 0.292 179 T C -0.385 174.362 174.700 0.079 0.000 1.055 179 T CA -1.944 60.189 62.100 0.054 0.000 1.009 179 T CB 2.915 71.801 68.868 0.030 0.000 1.118 179 T HN 0.578 8.786 8.240 0.105 0.096 0.497 180 R N 3.641 124.129 120.500 -0.019 0.000 2.148 180 R HA -0.185 nan 4.340 nan 0.000 0.223 180 R C 1.253 177.552 176.300 -0.003 0.000 1.088 180 R CA 2.503 58.525 56.100 -0.129 0.000 0.985 180 R CB -0.111 30.073 30.300 -0.193 0.000 0.880 180 R HN 0.671 8.922 8.270 -0.032 0.000 0.451 181 K N -0.175 120.242 120.400 0.028 0.000 1.985 181 K HA -0.249 nan 4.320 nan 0.000 0.210 181 K C 0.690 177.347 176.600 0.095 0.000 1.047 181 K CA 2.278 58.594 56.287 0.048 0.000 0.932 181 K CB -0.448 32.069 32.500 0.028 0.000 0.716 181 K HN -0.705 7.525 8.250 0.015 0.029 0.439 182 D N -4.943 115.519 120.400 0.103 0.000 2.392 182 D HA 0.069 nan 4.640 nan 0.000 0.206 182 D C 0.290 176.686 176.300 0.161 0.000 1.046 182 D CA 0.418 54.483 54.000 0.108 0.000 0.865 182 D CB 1.075 41.914 40.800 0.065 0.000 0.969 182 D HN -0.120 8.301 8.370 0.085 0.000 0.509 183 G N -0.694 108.261 108.800 0.258 0.000 2.527 183 G HA2 -0.367 nan 3.960 nan 0.000 0.227 183 G HA3 -0.367 nan 3.960 nan 0.000 0.227 183 G C -1.885 173.159 174.900 0.240 0.000 1.291 183 G CA -0.407 44.893 45.100 0.333 0.000 0.904 183 G HN -0.160 8.178 8.290 0.244 0.099 0.577 184 Y N 3.423 123.761 120.300 0.062 0.000 2.486 184 Y HA 0.277 nan 4.550 nan 0.000 0.348 184 Y C -1.154 174.759 175.900 0.023 0.000 1.000 184 Y CA 0.297 58.423 58.100 0.045 0.000 1.253 184 Y CB 0.114 38.586 38.460 0.020 0.000 1.140 184 Y HN -0.513 7.898 8.280 0.220 0.000 0.526 185 V N 9.117 128.954 119.914 -0.128 0.000 2.577 185 V HA 0.421 nan 4.120 nan 0.000 0.303 185 V C -2.814 173.153 176.094 -0.211 0.000 1.042 185 V CA -1.948 60.318 62.300 -0.057 0.000 0.872 185 V CB 4.152 35.971 31.823 -0.007 0.000 0.998 185 V HN 0.642 8.676 8.190 -0.261 0.000 0.423 186 Q N 6.398 126.147 119.800 -0.085 0.000 2.256 186 Q HA 0.355 nan 4.340 nan 0.000 0.254 186 Q C -0.668 175.303 176.000 -0.048 0.000 0.916 186 Q CA -1.174 54.574 55.803 -0.092 0.000 0.932 186 Q CB 1.418 30.178 28.738 0.036 0.000 1.207 186 Q HN 0.303 8.601 8.270 0.046 0.000 0.426 187 L N 8.901 130.086 121.223 -0.064 0.000 2.456 187 L HA 0.100 nan 4.340 nan 0.000 0.272 187 L C -1.719 175.137 176.870 -0.024 0.000 1.189 187 L CA -1.076 53.740 54.840 -0.040 0.000 0.846 187 L CB -0.281 41.751 42.059 -0.045 0.000 1.111 187 L HN -0.080 8.097 8.230 -0.089 0.000 0.475 188 P HA 0.023 nan 4.420 nan 0.000 0.267 188 P C 0.678 177.971 177.300 -0.011 0.000 1.209 188 P CA -0.195 62.900 63.100 -0.009 0.000 0.763 188 P CB 0.814 32.511 31.700 -0.006 0.000 0.816 189 T N 6.552 121.101 114.554 -0.009 0.000 2.594 189 T HA -0.475 nan 4.350 nan 0.000 0.266 189 T C 1.370 176.064 174.700 -0.010 0.000 1.070 189 T CA 4.931 67.025 62.100 -0.010 0.000 1.166 189 T CB -0.486 68.378 68.868 -0.007 0.000 0.862 189 T HN 0.551 8.787 8.240 -0.006 0.000 0.436 190 D N -0.641 119.755 120.400 -0.007 0.000 2.127 190 D HA -0.379 nan 4.640 nan 0.000 0.190 190 D C 1.954 178.249 176.300 -0.009 0.000 1.000 190 D CA 3.862 57.858 54.000 -0.007 0.000 0.839 190 D CB -0.875 39.923 40.800 -0.005 0.000 0.955 190 D HN 0.368 8.735 8.370 -0.005 0.000 0.446 191 Q N 0.191 119.985 119.800 -0.010 0.000 2.152 191 Q HA -0.355 nan 4.340 nan 0.000 0.206 191 Q C 2.407 178.398 176.000 -0.014 0.000 0.985 191 Q CA 2.823 58.619 55.803 -0.012 0.000 0.863 191 Q CB -0.155 28.575 28.738 -0.013 0.000 0.904 191 Q HN -0.666 7.598 8.270 -0.009 0.000 0.422 192 I N -0.612 119.948 120.570 -0.016 0.000 2.163 192 I HA -0.561 nan 4.170 nan 0.000 0.240 192 I C 1.565 177.673 176.117 -0.015 0.000 1.081 192 I CA 4.048 65.338 61.300 -0.018 0.000 1.353 192 I CB 0.069 38.057 38.000 -0.021 0.000 1.054 192 I HN -0.098 8.006 8.210 -0.015 0.096 0.407 193 E N -0.594 119.598 120.200 -0.013 0.000 2.267 193 E HA -0.450 nan 4.350 nan 0.000 0.197 193 E C 2.445 179.039 176.600 -0.010 0.000 0.998 193 E CA 3.040 59.433 56.400 -0.011 0.000 0.830 193 E CB -0.724 28.971 29.700 -0.009 0.000 0.751 193 E HN 0.127 8.479 8.360 -0.012 0.000 0.491 194 S N 1.559 117.253 115.700 -0.010 0.000 2.343 194 S HA -0.295 nan 4.470 nan 0.000 0.219 194 S C 1.981 176.574 174.600 -0.011 0.000 1.033 194 S CA 3.445 61.639 58.200 -0.010 0.000 1.014 194 S CB -0.229 62.965 63.200 -0.009 0.000 0.915 194 S HN 0.381 8.576 8.310 -0.011 0.109 0.435 195 R N 0.700 121.192 120.500 -0.013 0.000 2.105 195 R HA -0.330 nan 4.340 nan 0.000 0.239 195 R C 2.640 178.932 176.300 -0.013 0.000 1.135 195 R CA 3.377 59.469 56.100 -0.014 0.000 0.967 195 R CB -0.188 30.103 30.300 -0.016 0.000 0.861 195 R HN -0.443 7.819 8.270 -0.013 0.000 0.442 196 I N -0.231 120.331 120.570 -0.013 0.000 2.099 196 I HA -0.596 nan 4.170 nan 0.000 0.239 196 I C 1.428 177.538 176.117 -0.012 0.000 1.066 196 I CA 4.105 65.398 61.300 -0.013 0.000 1.324 196 I CB -0.461 37.531 38.000 -0.013 0.000 1.037 196 I HN 0.076 8.200 8.210 -0.014 0.079 0.401 197 R N -0.963 119.530 120.500 -0.010 0.000 2.094 197 R HA -0.420 nan 4.340 nan 0.000 0.239 197 R C 2.590 178.884 176.300 -0.009 0.000 1.137 197 R CA 3.559 59.653 56.100 -0.009 0.000 0.943 197 R CB -0.335 29.960 30.300 -0.008 0.000 0.850 197 R HN -0.298 7.966 8.270 -0.010 0.000 0.433 198 K N 0.733 121.127 120.400 -0.010 0.000 2.020 198 K HA -0.239 nan 4.320 nan 0.000 0.212 198 K C 1.763 178.357 176.600 -0.010 0.000 1.050 198 K CA 2.864 59.145 56.287 -0.010 0.000 0.929 198 K CB -0.244 32.250 32.500 -0.010 0.000 0.714 198 K HN -0.229 8.015 8.250 -0.010 0.000 0.443 199 L N -3.419 117.797 121.223 -0.011 0.000 2.549 199 L HA -0.115 nan 4.340 nan 0.000 0.229 199 L C 0.624 177.487 176.870 -0.011 0.000 1.158 199 L CA 0.619 55.452 54.840 -0.012 0.000 0.842 199 L CB 0.121 42.172 42.059 -0.013 0.000 0.952 199 L HN -0.092 8.131 8.230 -0.012 0.000 0.452 200 G N -2.805 105.989 108.800 -0.011 0.000 2.143 200 G HA2 -0.403 nan 3.960 nan 0.000 0.248 200 G HA3 -0.403 nan 3.960 nan 0.000 0.248 200 G C -0.145 174.748 174.900 -0.012 0.000 0.991 200 G CA 0.507 45.601 45.100 -0.010 0.000 0.689 200 G HN -0.173 7.892 8.290 -0.010 0.219 0.522 201 L N -0.496 120.719 121.223 -0.012 0.000 2.682 201 L HA 0.284 nan 4.340 nan 0.000 0.209 201 L C 0.693 177.555 176.870 -0.014 0.000 1.195 201 L CA -0.172 54.659 54.840 -0.014 0.000 0.869 201 L CB 0.727 42.777 42.059 -0.015 0.000 1.599 201 L HN -0.239 7.946 8.230 -0.012 0.037 0.518 202 I N -1.091 119.470 120.570 -0.016 0.000 2.827 202 I HA 0.226 nan 4.170 nan 0.000 0.298 202 I C -1.679 174.430 176.117 -0.014 0.000 1.235 202 I CA -0.628 60.663 61.300 -0.015 0.000 1.021 202 I CB 1.684 39.675 38.000 -0.016 0.000 1.259 202 I HN -0.287 7.913 8.210 -0.017 0.000 0.427 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 8.224 8.230 -0.010 0.000 0.502