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 2qb9_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 Q N 1.023 120.836 119.800 0.022 0.000 3.067 2 Q HA 0.814 5.154 4.340 -0.000 0.000 0.200 2 Q C -0.302 175.704 176.000 0.009 0.000 1.068 2 Q CA -0.946 54.865 55.803 0.013 0.000 0.800 2 Q CB 0.317 29.061 28.738 0.011 0.000 2.832 2 Q HN 0.639 nan 8.270 nan 0.000 0.405 3 K N -0.508 119.886 120.400 -0.011 0.000 6.357 3 K HA -0.098 4.222 4.320 -0.000 0.000 0.664 3 K C -0.840 175.735 176.600 -0.041 0.000 1.803 3 K CA 0.081 56.344 56.287 -0.039 0.000 1.595 3 K CB -1.259 31.230 32.500 -0.020 0.000 1.816 3 K HN 0.372 nan 8.250 nan 0.000 0.323 4 V N 3.347 123.224 119.914 -0.061 0.000 3.051 4 V HA 0.023 4.143 4.120 -0.000 0.000 0.306 4 V C 0.542 176.624 176.094 -0.020 0.000 1.083 4 V CA -0.087 62.195 62.300 -0.029 0.000 1.104 4 V CB 0.917 32.716 31.823 -0.040 0.000 1.027 4 V HN 0.642 nan 8.190 nan 0.000 0.483 5 H N 7.696 126.717 119.070 -0.082 0.000 3.184 5 H HA 0.132 4.688 4.556 -0.000 0.000 0.274 5 H C -1.354 173.888 175.328 -0.143 0.000 0.962 5 H CA -0.956 55.022 56.048 -0.116 0.000 1.441 5 H CB 1.000 30.748 29.762 -0.023 0.000 1.518 5 H HN 0.561 nan 8.280 nan 0.000 0.539 6 P HA -0.169 nan 4.420 nan 0.000 0.226 6 P C 0.505 177.846 177.300 0.069 0.000 1.146 6 P CA 1.239 64.343 63.100 0.007 0.000 0.773 6 P CB 0.443 32.131 31.700 -0.021 0.000 0.772 7 N N -0.030 118.758 118.700 0.147 0.000 2.420 7 N HA 0.026 4.766 4.740 -0.000 0.000 0.185 7 N C 2.146 177.516 175.510 -0.234 0.000 1.033 7 N CA 1.017 54.045 53.050 -0.036 0.000 0.879 7 N CB -0.808 37.676 38.487 -0.004 0.000 1.071 7 N HN -0.080 nan 8.380 nan 0.000 0.437 8 G N 0.267 108.823 108.800 -0.406 0.000 2.470 8 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 8 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 8 G C 1.317 176.097 174.900 -0.200 0.000 1.121 8 G CA 0.625 45.525 45.100 -0.334 0.000 0.766 8 G HN 0.370 nan 8.290 nan 0.000 0.553 9 I N -0.417 120.074 120.570 -0.131 0.000 3.059 9 I HA 0.196 4.366 4.170 -0.000 0.000 0.270 9 I C 2.172 178.221 176.117 -0.114 0.000 1.238 9 I CA 0.294 61.537 61.300 -0.096 0.000 1.478 9 I CB 0.078 38.039 38.000 -0.064 0.000 1.097 9 I HN 0.002 nan 8.210 nan 0.000 0.455 10 R N -0.673 119.742 120.500 -0.141 0.000 2.432 10 R HA 0.276 4.616 4.340 -0.000 0.000 0.260 10 R C 1.767 177.919 176.300 -0.247 0.000 0.935 10 R CA -0.089 55.926 56.100 -0.143 0.000 1.080 10 R CB 0.065 30.312 30.300 -0.088 0.000 1.155 10 R HN 0.302 nan 8.270 nan 0.000 0.531 11 L N -0.010 120.983 121.223 -0.383 0.000 2.263 11 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 11 L C 2.148 178.590 176.870 -0.713 0.000 1.111 11 L CA 1.571 55.971 54.840 -0.733 0.000 0.773 11 L CB -0.401 41.049 42.059 -1.014 0.000 0.906 11 L HN 0.387 nan 8.230 nan 0.000 0.439 12 G N 0.046 108.629 108.800 -0.362 0.000 2.408 12 G HA2 0.011 3.971 3.960 -0.000 0.000 0.213 12 G HA3 0.011 3.971 3.960 -0.000 0.000 0.213 12 G C 0.814 175.658 174.900 -0.094 0.000 1.177 12 G CA 0.442 45.441 45.100 -0.168 0.000 0.802 12 G HN 0.218 nan 8.290 nan 0.000 0.533 13 I N -1.813 118.702 120.570 -0.092 0.000 2.892 13 I HA 0.518 4.688 4.170 -0.000 0.000 0.306 13 I C 1.313 177.397 176.117 -0.056 0.000 1.078 13 I CA -0.484 60.786 61.300 -0.049 0.000 1.032 13 I CB 1.397 39.384 38.000 -0.022 0.000 1.229 13 I HN 0.862 nan 8.210 nan 0.000 0.435 14 V N 0.168 120.062 119.914 -0.032 0.000 1.738 14 V HA -0.288 3.832 4.120 -0.000 0.000 0.060 14 V C -0.176 175.893 176.094 -0.043 0.000 0.534 14 V CA 2.384 64.669 62.300 -0.025 0.000 1.490 14 V CB -2.341 29.477 31.823 -0.009 0.000 1.715 14 V HN 1.076 nan 8.190 nan 0.000 0.814 15 K N 1.782 122.134 120.400 -0.080 0.000 2.578 15 K HA 0.705 5.025 4.320 -0.000 0.000 0.250 15 K C -2.614 173.894 176.600 -0.153 0.000 0.955 15 K CA -1.614 54.606 56.287 -0.111 0.000 0.825 15 K CB 2.444 34.860 32.500 -0.141 0.000 1.151 15 K HN 0.478 nan 8.250 nan 0.000 0.432 16 P HA 0.165 nan 4.420 nan 0.000 0.281 16 P C -0.021 177.259 177.300 -0.034 0.000 1.249 16 P CA -0.573 62.514 63.100 -0.022 0.000 0.810 16 P CB 0.774 32.494 31.700 0.033 0.000 1.008 17 W N 1.756 123.041 121.300 -0.024 0.000 1.673 17 W HA 0.005 4.665 4.660 -0.000 0.000 0.369 17 W C 0.986 177.497 176.519 -0.013 0.000 1.661 17 W CA 0.407 57.733 57.345 -0.031 0.000 1.821 17 W CB -0.098 29.331 29.460 -0.053 0.000 1.427 17 W HN 0.437 nan 8.180 nan 0.000 0.755 18 N N -1.085 117.814 118.700 0.332 0.000 2.168 18 N HA 0.019 4.759 4.740 -0.000 0.000 0.216 18 N C -0.836 174.815 175.510 0.235 0.000 1.259 18 N CA 0.140 53.316 53.050 0.211 0.000 0.902 18 N CB 0.609 39.192 38.487 0.161 0.000 1.079 18 N HN -0.028 nan 8.380 nan 0.000 0.507 19 S N -0.121 115.712 115.700 0.222 0.000 2.440 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.142 19 S C -0.644 173.831 174.600 -0.208 0.000 1.578 19 S CA -0.611 57.732 58.200 0.238 0.000 1.260 19 S CB 0.842 64.301 63.200 0.431 0.000 1.407 19 S HN 0.108 nan 8.310 nan 0.000 0.392 20 T N 4.273 118.794 114.554 -0.055 0.000 2.727 20 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 20 T C -0.686 173.978 174.700 -0.060 0.000 0.915 20 T CA -0.155 61.809 62.100 -0.227 0.000 1.066 20 T CB -0.124 68.723 68.868 -0.036 0.000 0.891 20 T HN 0.645 nan 8.240 nan 0.000 0.516 21 W N 3.835 125.065 121.300 -0.115 0.000 3.700 21 W HA 0.369 5.029 4.660 -0.000 0.000 0.279 21 W C -2.031 174.403 176.519 -0.142 0.000 1.270 21 W CA -2.009 55.285 57.345 -0.084 0.000 1.216 21 W CB 0.050 29.464 29.460 -0.076 0.000 1.292 21 W HN 0.506 nan 8.180 nan 0.000 0.557 22 F N 2.826 122.822 119.950 0.076 0.000 2.382 22 F HA 0.662 5.189 4.527 -0.000 0.000 0.331 22 F C -0.044 175.777 175.800 0.034 0.000 1.121 22 F CA 0.604 58.572 58.000 -0.052 0.000 1.183 22 F CB 1.165 40.136 39.000 -0.048 0.000 1.207 22 F HN 0.576 nan 8.300 nan 0.000 0.555 23 A N 4.163 126.472 122.820 -0.852 0.000 2.534 23 A HA 0.314 4.634 4.320 -0.000 0.000 0.300 23 A C -1.365 175.812 177.584 -0.679 0.000 1.054 23 A CA -0.927 50.817 52.037 -0.488 0.000 0.858 23 A CB 0.349 19.170 19.000 -0.297 0.000 1.333 23 A HN 0.709 nan 8.150 nan 0.000 0.391 24 N N 0.946 119.513 118.700 -0.223 0.000 2.479 24 N HA 0.277 5.017 4.740 -0.000 0.000 0.257 24 N C 1.584 177.119 175.510 0.042 0.000 1.232 24 N CA 1.079 54.093 53.050 -0.060 0.000 0.920 24 N CB 0.747 39.299 38.487 0.107 0.000 1.105 24 N HN 0.609 nan 8.380 nan 0.000 0.444 25 T N 1.611 116.228 114.554 0.105 0.000 2.755 25 T HA -0.319 4.031 4.350 -0.000 0.000 0.266 25 T C 1.595 176.377 174.700 0.136 0.000 1.041 25 T CA 1.951 64.148 62.100 0.161 0.000 1.147 25 T CB -0.272 68.650 68.868 0.090 0.000 0.847 25 T HN 0.671 nan 8.240 nan 0.000 0.478 26 K N 1.947 122.405 120.400 0.097 0.000 1.987 26 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 26 K C 1.850 178.504 176.600 0.090 0.000 1.051 26 K CA 1.974 58.308 56.287 0.078 0.000 0.942 26 K CB -0.330 32.206 32.500 0.061 0.000 0.722 26 K HN 0.413 nan 8.250 nan 0.000 0.444 27 E N -0.073 120.183 120.200 0.094 0.000 2.476 27 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 27 E C 1.419 178.118 176.600 0.164 0.000 1.029 27 E CA -0.256 56.199 56.400 0.092 0.000 0.896 27 E CB -0.497 29.229 29.700 0.043 0.000 1.012 27 E HN 0.394 nan 8.360 nan 0.000 0.475 28 F N 1.931 121.902 119.950 0.036 0.000 2.120 28 F HA -0.316 4.211 4.527 -0.000 0.000 0.300 28 F C 2.249 178.104 175.800 0.092 0.000 1.095 28 F CA 1.270 59.317 58.000 0.079 0.000 1.249 28 F CB 0.065 39.073 39.000 0.014 0.000 0.995 28 F HN 0.256 nan 8.300 nan 0.000 0.480 29 A N 0.090 123.087 122.820 0.295 0.000 1.940 29 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 29 A C 1.772 179.451 177.584 0.159 0.000 1.176 29 A CA 2.072 54.203 52.037 0.158 0.000 0.631 29 A CB -0.856 18.188 19.000 0.074 0.000 0.814 29 A HN 0.450 nan 8.150 nan 0.000 0.446 30 D N 0.188 120.669 120.400 0.135 0.000 2.084 30 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 30 D C 1.632 177.973 176.300 0.069 0.000 0.985 30 D CA 1.595 55.645 54.000 0.083 0.000 0.826 30 D CB -0.804 40.024 40.800 0.047 0.000 0.978 30 D HN 0.464 nan 8.370 nan 0.000 0.456 31 N N 0.432 119.160 118.700 0.047 0.000 2.137 31 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 31 N C 1.904 177.426 175.510 0.020 0.000 1.017 31 N CA 0.521 53.496 53.050 -0.125 0.000 0.859 31 N CB -0.299 37.969 38.487 -0.366 0.000 1.002 31 N HN 0.165 nan 8.380 nan 0.000 0.428 32 L N -0.043 121.352 121.223 0.287 0.000 2.093 32 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 32 L C 1.801 178.817 176.870 0.243 0.000 1.085 32 L CA 1.024 56.070 54.840 0.344 0.000 0.755 32 L CB -0.326 41.927 42.059 0.323 0.000 0.904 32 L HN 0.161 nan 8.230 nan 0.000 0.435 33 D N -0.285 120.227 120.400 0.188 0.000 2.092 33 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 33 D C 2.345 178.773 176.300 0.213 0.000 0.994 33 D CA 1.719 55.849 54.000 0.215 0.000 0.828 33 D CB 0.038 40.927 40.800 0.149 0.000 0.963 33 D HN 0.299 nan 8.370 nan 0.000 0.450 34 S N 0.123 115.882 115.700 0.099 0.000 2.353 34 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 34 S C 1.772 176.407 174.600 0.058 0.000 1.035 34 S CA 1.618 59.839 58.200 0.036 0.000 1.025 34 S CB -0.761 62.407 63.200 -0.052 0.000 0.902 34 S HN 0.127 nan 8.310 nan 0.000 0.440 35 D N 0.856 121.301 120.400 0.074 0.000 2.172 35 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 35 D C 1.438 177.865 176.300 0.212 0.000 0.999 35 D CA 1.412 55.494 54.000 0.137 0.000 0.856 35 D CB -0.402 40.551 40.800 0.255 0.000 0.934 35 D HN 0.479 nan 8.370 nan 0.000 0.453 36 F N 1.313 121.318 119.950 0.092 0.000 2.074 36 F HA -0.008 4.519 4.527 -0.000 0.000 0.293 36 F C 1.985 177.834 175.800 0.082 0.000 1.116 36 F CA 1.256 59.309 58.000 0.089 0.000 1.212 36 F CB -0.309 38.741 39.000 0.084 0.000 0.998 36 F HN -0.249 nan 8.300 nan 0.000 0.471 37 K N 0.245 120.549 120.400 -0.160 0.000 2.059 37 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 37 K C 2.096 178.630 176.600 -0.110 0.000 1.050 37 K CA 2.486 58.635 56.287 -0.231 0.000 0.927 37 K CB -0.715 31.769 32.500 -0.028 0.000 0.714 37 K HN 0.413 nan 8.250 nan 0.000 0.447 38 V N -1.022 118.870 119.914 -0.036 0.000 2.358 38 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 38 V C 2.110 178.213 176.094 0.015 0.000 1.047 38 V CA 1.382 63.681 62.300 -0.001 0.000 1.035 38 V CB -0.657 31.161 31.823 -0.008 0.000 0.658 38 V HN 0.218 nan 8.190 nan 0.000 0.452 39 R N 1.162 121.664 120.500 0.004 0.000 2.080 39 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 39 R C 2.657 178.950 176.300 -0.012 0.000 1.137 39 R CA 2.463 58.581 56.100 0.029 0.000 0.943 39 R CB -0.546 29.809 30.300 0.091 0.000 0.846 39 R HN 0.900 nan 8.270 nan 0.000 0.431 40 Q N -0.885 118.836 119.800 -0.132 0.000 2.084 40 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 40 Q C 1.788 177.730 176.000 -0.096 0.000 0.978 40 Q CA 1.676 57.385 55.803 -0.158 0.000 0.844 40 Q CB -0.650 27.867 28.738 -0.368 0.000 0.898 40 Q HN 0.302 nan 8.270 nan 0.000 0.426 41 Y N 0.765 120.980 120.300 -0.141 0.000 2.181 41 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 41 Y C 2.098 177.963 175.900 -0.058 0.000 1.146 41 Y CA 0.889 58.934 58.100 -0.093 0.000 1.164 41 Y CB -0.173 38.231 38.460 -0.093 0.000 0.982 41 Y HN 0.157 nan 8.280 nan 0.000 0.515 42 L N -0.462 120.848 121.223 0.144 0.000 2.127 42 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 42 L C 2.064 178.970 176.870 0.060 0.000 1.089 42 L CA 2.251 57.141 54.840 0.084 0.000 0.757 42 L CB -1.567 40.525 42.059 0.055 0.000 0.899 42 L HN 0.299 nan 8.230 nan 0.000 0.434 43 T N -1.281 113.297 114.554 0.040 0.000 2.770 43 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 43 T C 1.998 176.705 174.700 0.011 0.000 1.039 43 T CA 0.681 62.794 62.100 0.022 0.000 1.142 43 T CB 0.090 68.964 68.868 0.010 0.000 0.868 43 T HN 0.097 nan 8.240 nan 0.000 0.435 44 K N 1.498 121.892 120.400 -0.009 0.000 2.002 44 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 44 K C 2.108 178.717 176.600 0.015 0.000 1.048 44 K CA 1.597 57.868 56.287 -0.028 0.000 0.930 44 K CB -0.249 32.185 32.500 -0.110 0.000 0.714 44 K HN 0.442 nan 8.250 nan 0.000 0.438 45 E N -0.036 120.202 120.200 0.063 0.000 2.268 45 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 45 E C 0.661 177.285 176.600 0.039 0.000 0.995 45 E CA 0.404 56.845 56.400 0.068 0.000 0.836 45 E CB 0.209 29.971 29.700 0.103 0.000 0.763 45 E HN 0.096 nan 8.360 nan 0.000 0.491 46 L N 0.304 121.548 121.223 0.035 0.000 3.094 46 L HA 0.345 4.685 4.340 -0.000 0.000 0.254 46 L C 1.213 178.094 176.870 0.019 0.000 1.298 46 L CA -0.014 54.841 54.840 0.025 0.000 1.050 46 L CB -0.611 41.464 42.059 0.027 0.000 1.420 46 L HN 0.034 nan 8.230 nan 0.000 0.548 47 A N 1.840 124.669 122.820 0.015 0.000 1.836 47 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 47 A C 1.942 179.532 177.584 0.010 0.000 1.214 47 A CA 1.655 53.698 52.037 0.010 0.000 0.636 47 A CB -0.303 18.699 19.000 0.005 0.000 0.847 47 A HN 0.476 nan 8.150 nan 0.000 0.451 48 K N 0.858 121.263 120.400 0.009 0.000 2.632 48 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 48 K C 1.247 177.852 176.600 0.009 0.000 1.023 48 K CA 1.077 57.369 56.287 0.008 0.000 1.098 48 K CB -0.787 31.717 32.500 0.006 0.000 0.862 48 K HN 0.368 nan 8.250 nan 0.000 0.504 49 A N 0.894 123.721 122.820 0.011 0.000 2.067 49 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 49 A C 0.663 178.255 177.584 0.014 0.000 1.156 49 A CA 0.591 52.635 52.037 0.012 0.000 0.683 49 A CB -0.196 18.813 19.000 0.015 0.000 0.808 49 A HN 0.435 nan 8.150 nan 0.000 0.455 50 S N -1.607 114.101 115.700 0.014 0.000 3.858 50 S HA -0.132 4.338 4.470 -0.000 0.000 0.356 50 S C -0.076 174.536 174.600 0.020 0.000 1.013 50 S CA 0.507 58.715 58.200 0.013 0.000 1.083 50 S CB -2.429 60.778 63.200 0.011 0.000 0.883 50 S HN 1.340 nan 8.310 nan 0.000 0.475 51 V N 1.788 121.717 119.914 0.026 0.000 2.649 51 V HA 0.650 4.770 4.120 -0.000 0.000 0.292 51 V C 1.193 177.310 176.094 0.038 0.000 1.055 51 V CA 0.779 63.104 62.300 0.041 0.000 1.023 51 V CB 1.851 33.703 31.823 0.048 0.000 0.992 51 V HN 0.757 nan 8.190 nan 0.000 0.480 52 S N 6.445 122.176 115.700 0.052 0.000 2.527 52 S HA 0.298 4.768 4.470 -0.000 0.000 0.225 52 S C 1.123 175.737 174.600 0.022 0.000 1.046 52 S CA -0.059 58.156 58.200 0.025 0.000 0.929 52 S CB -0.029 63.180 63.200 0.016 0.000 0.851 52 S HN 0.773 nan 8.310 nan 0.000 0.565 53 R N 0.107 120.634 120.500 0.045 0.000 2.867 53 R HA 0.754 5.094 4.340 -0.000 0.000 0.227 53 R C -1.220 175.167 176.300 0.145 0.000 1.372 53 R CA -0.558 55.549 56.100 0.011 0.000 1.083 53 R CB 1.122 31.275 30.300 -0.245 0.000 1.596 53 R HN 0.457 nan 8.270 nan 0.000 0.522 54 I N 1.655 122.328 120.570 0.172 0.000 2.668 54 I HA 0.075 4.245 4.170 -0.000 0.000 0.266 54 I C -1.330 174.906 176.117 0.198 0.000 1.722 54 I CA -0.479 60.949 61.300 0.214 0.000 0.828 54 I CB 0.633 38.714 38.000 0.136 0.000 1.639 54 I HN 0.246 nan 8.210 nan 0.000 0.502 55 V N 4.397 124.464 119.914 0.255 0.000 3.209 55 V HA 0.121 4.241 4.120 -0.000 0.000 0.305 55 V C 0.497 176.708 176.094 0.194 0.000 1.127 55 V CA 0.591 63.024 62.300 0.223 0.000 1.235 55 V CB 0.934 32.918 31.823 0.268 0.000 0.987 55 V HN 0.419 nan 8.190 nan 0.000 0.499 56 I N 2.234 122.933 120.570 0.215 0.000 2.563 56 I HA 0.326 4.496 4.170 -0.000 0.000 0.281 56 I C -0.526 175.748 176.117 0.262 0.000 1.110 56 I CA -0.226 61.190 61.300 0.194 0.000 1.073 56 I CB 1.542 39.656 38.000 0.190 0.000 1.215 56 I HN 0.662 nan 8.210 nan 0.000 0.460 57 E N 5.913 126.217 120.200 0.172 0.000 2.175 57 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 57 E C -0.565 176.066 176.600 0.051 0.000 0.969 57 E CA -0.792 55.722 56.400 0.190 0.000 0.796 57 E CB 1.688 31.470 29.700 0.136 0.000 1.104 57 E HN 0.378 nan 8.360 nan 0.000 0.395 58 R N 3.865 124.373 120.500 0.012 0.000 2.664 58 R HA 0.214 4.554 4.340 -0.000 0.000 0.281 58 R C -2.010 174.275 176.300 -0.024 0.000 1.383 58 R CA -1.344 54.669 56.100 -0.145 0.000 1.563 58 R CB 0.486 30.474 30.300 -0.520 0.000 1.131 58 R HN 0.458 nan 8.270 nan 0.000 0.599 59 P HA 0.015 nan 4.420 nan 0.000 0.341 59 P C -0.285 177.012 177.300 -0.005 0.000 1.407 59 P CA -0.304 62.807 63.100 0.019 0.000 0.837 59 P CB 0.353 32.063 31.700 0.016 0.000 2.024 60 A N 0.317 123.134 122.820 -0.006 0.000 2.618 60 A HA 0.038 4.358 4.320 -0.000 0.000 0.293 60 A C 0.582 178.151 177.584 -0.026 0.000 1.413 60 A CA 0.031 52.060 52.037 -0.013 0.000 1.074 60 A CB -1.409 17.585 19.000 -0.011 0.000 1.087 60 A HN 0.415 nan 8.150 nan 0.000 0.553 61 K N 0.356 120.734 120.400 -0.037 0.000 3.071 61 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 61 K C 0.065 176.632 176.600 -0.055 0.000 0.977 61 K CA 1.300 57.558 56.287 -0.050 0.000 0.721 61 K CB -2.486 29.992 32.500 -0.037 0.000 1.293 61 K HN 1.181 nan 8.250 nan 0.000 0.475 62 S N -1.237 114.426 115.700 -0.062 0.000 2.705 62 S HA 0.869 5.339 4.470 -0.000 0.000 0.280 62 S C -0.158 174.398 174.600 -0.074 0.000 1.174 62 S CA -1.214 56.952 58.200 -0.058 0.000 0.823 62 S CB 2.402 65.581 63.200 -0.036 0.000 1.162 62 S HN 0.204 nan 8.310 nan 0.000 0.487 63 I N -0.284 120.250 120.570 -0.059 0.000 2.969 63 I HA 0.590 4.760 4.170 -0.000 0.000 0.307 63 I C 0.461 176.565 176.117 -0.021 0.000 1.149 63 I CA -0.974 60.292 61.300 -0.057 0.000 1.008 63 I CB 2.277 40.234 38.000 -0.072 0.000 1.232 63 I HN 0.619 nan 8.210 nan 0.000 0.435 64 R N 1.498 122.000 120.500 0.003 0.000 2.250 64 R HA 0.255 4.595 4.340 -0.000 0.000 0.194 64 R C 0.464 176.776 176.300 0.020 0.000 0.927 64 R CA 0.375 56.486 56.100 0.019 0.000 1.052 64 R CB 0.085 30.413 30.300 0.046 0.000 1.055 64 R HN 0.504 nan 8.270 nan 0.000 0.537 65 V N 2.086 122.019 119.914 0.031 0.000 5.176 65 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 65 V C -0.391 175.723 176.094 0.033 0.000 0.665 65 V CA 1.550 63.873 62.300 0.038 0.000 0.654 65 V CB -2.837 28.993 31.823 0.012 0.000 0.440 65 V HN 0.311 nan 8.190 nan 0.000 0.806 66 T N 2.820 117.402 114.554 0.046 0.000 2.754 66 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 66 T C 0.328 175.010 174.700 -0.030 0.000 0.923 66 T CA 0.116 62.207 62.100 -0.015 0.000 1.164 66 T CB 0.247 69.119 68.868 0.006 0.000 0.873 66 T HN 0.448 nan 8.240 nan 0.000 0.537 67 I N 3.617 124.132 120.570 -0.092 0.000 2.440 67 I HA 0.239 4.409 4.170 -0.000 0.000 0.294 67 I C 0.670 176.667 176.117 -0.200 0.000 0.995 67 I CA -0.741 60.540 61.300 -0.031 0.000 1.306 67 I CB 0.825 38.824 38.000 -0.001 0.000 1.407 67 I HN 0.586 nan 8.210 nan 0.000 0.501 68 H N 3.872 122.956 119.070 0.022 0.000 2.645 68 H HA 0.249 4.805 4.556 -0.000 0.000 0.257 68 H C -0.442 174.893 175.328 0.012 0.000 1.269 68 H CA -0.241 55.817 56.048 0.017 0.000 1.409 68 H CB 1.404 31.177 29.762 0.019 0.000 1.434 68 H HN 0.494 nan 8.280 nan 0.000 0.505 69 T N 0.175 114.773 114.554 0.073 0.000 2.940 69 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 69 T C 1.123 175.844 174.700 0.035 0.000 1.033 69 T CA -0.027 62.103 62.100 0.050 0.000 1.033 69 T CB 1.490 70.375 68.868 0.029 0.000 1.079 69 T HN 0.567 nan 8.240 nan 0.000 0.496 70 A N 2.799 125.635 122.820 0.027 0.000 2.072 70 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 70 A C 1.238 178.829 177.584 0.012 0.000 1.156 70 A CA 0.465 52.514 52.037 0.019 0.000 0.701 70 A CB 0.090 19.099 19.000 0.015 0.000 0.816 70 A HN 0.621 nan 8.150 nan 0.000 0.458 71 R N 0.236 120.742 120.500 0.011 0.000 2.664 71 R HA 0.195 4.535 4.340 -0.000 0.000 0.281 71 R C -2.243 174.060 176.300 0.004 0.000 1.383 71 R CA -1.574 54.530 56.100 0.007 0.000 1.563 71 R CB 0.765 31.069 30.300 0.007 0.000 1.131 71 R HN 0.352 nan 8.270 nan 0.000 0.599 72 P HA -0.125 nan 4.420 nan 0.000 0.216 72 P C 1.386 178.683 177.300 -0.005 0.000 1.153 72 P CA 1.142 64.239 63.100 -0.004 0.000 0.844 72 P CB 0.335 32.030 31.700 -0.008 0.000 0.787 73 G N 1.358 110.156 108.800 -0.003 0.000 2.553 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 73 G C 1.668 176.566 174.900 -0.003 0.000 1.195 73 G CA 0.977 46.075 45.100 -0.003 0.000 0.779 73 G HN 0.344 nan 8.290 nan 0.000 0.577 74 I N 0.537 121.106 120.570 -0.001 0.000 2.264 74 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 74 I C 2.577 178.694 176.117 -0.000 0.000 1.111 74 I CA 1.082 62.383 61.300 0.000 0.000 1.382 74 I CB 0.018 38.020 38.000 0.003 0.000 1.060 74 I HN 0.096 nan 8.210 nan 0.000 0.418 75 V N 1.302 121.215 119.914 -0.001 0.000 2.515 75 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 75 V C 2.382 178.472 176.094 -0.006 0.000 1.058 75 V CA 1.246 63.545 62.300 -0.002 0.000 1.064 75 V CB -0.514 31.308 31.823 -0.003 0.000 0.675 75 V HN 0.363 nan 8.190 nan 0.000 0.461 76 I N -0.082 120.483 120.570 -0.007 0.000 2.162 76 I HA 0.150 4.320 4.170 -0.000 0.000 0.238 76 I C 1.495 177.607 176.117 -0.008 0.000 1.076 76 I CA 1.913 63.207 61.300 -0.009 0.000 1.353 76 I CB -1.627 36.367 38.000 -0.010 0.000 1.063 76 I HN 0.497 nan 8.210 nan 0.000 0.408 77 G N 1.458 110.255 108.800 -0.006 0.000 2.627 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 77 G C -0.099 174.798 174.900 -0.006 0.000 1.331 77 G CA -0.134 44.963 45.100 -0.005 0.000 0.891 77 G HN 0.507 nan 8.290 nan 0.000 0.539 78 K N 0.430 120.827 120.400 -0.006 0.000 2.307 78 K HA 0.457 4.777 4.320 -0.000 0.000 0.285 78 K C 0.298 176.894 176.600 -0.007 0.000 1.073 78 K CA 0.465 56.749 56.287 -0.006 0.000 0.996 78 K CB -0.060 32.437 32.500 -0.005 0.000 0.994 78 K HN 0.786 nan 8.250 nan 0.000 0.452 79 K N 1.985 122.381 120.400 -0.007 0.000 3.096 79 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 79 K C 0.573 177.168 176.600 -0.009 0.000 1.043 79 K CA 0.485 56.768 56.287 -0.007 0.000 0.758 79 K CB -1.983 30.512 32.500 -0.007 0.000 1.260 79 K HN 1.172 nan 8.250 nan 0.000 0.481 80 G N 0.018 108.813 108.800 -0.009 0.000 2.137 80 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.237 80 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.237 80 G C 0.570 175.463 174.900 -0.012 0.000 1.002 80 G CA 0.808 45.902 45.100 -0.011 0.000 0.702 80 G HN 0.529 nan 8.290 nan 0.000 0.515 81 E N 0.976 121.170 120.200 -0.010 0.000 1.999 81 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 81 E C 1.985 178.578 176.600 -0.012 0.000 0.995 81 E CA 1.732 58.125 56.400 -0.011 0.000 0.825 81 E CB -0.436 29.258 29.700 -0.009 0.000 0.777 81 E HN 0.269 nan 8.360 nan 0.000 0.459 82 D N 0.085 120.479 120.400 -0.010 0.000 2.170 82 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 82 D C 2.088 178.381 176.300 -0.012 0.000 1.004 82 D CA 1.701 55.696 54.000 -0.009 0.000 0.860 82 D CB -0.407 40.389 40.800 -0.005 0.000 0.931 82 D HN 0.150 nan 8.370 nan 0.000 0.448 83 V N 1.242 121.148 119.914 -0.013 0.000 2.237 83 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 83 V C 2.532 178.614 176.094 -0.020 0.000 1.046 83 V CA 1.601 63.891 62.300 -0.016 0.000 1.007 83 V CB -0.380 31.433 31.823 -0.017 0.000 0.638 83 V HN 0.126 nan 8.190 nan 0.000 0.445 84 E N 0.142 120.331 120.200 -0.020 0.000 2.130 84 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 84 E C 2.263 178.847 176.600 -0.027 0.000 0.998 84 E CA 1.773 58.160 56.400 -0.022 0.000 0.806 84 E CB -0.265 29.423 29.700 -0.020 0.000 0.738 84 E HN 0.593 nan 8.360 nan 0.000 0.459 85 K N 0.508 120.893 120.400 -0.025 0.000 2.032 85 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 85 K C 2.412 178.988 176.600 -0.040 0.000 1.048 85 K CA 1.314 57.584 56.287 -0.029 0.000 0.927 85 K CB -0.198 32.289 32.500 -0.022 0.000 0.712 85 K HN 0.071 nan 8.250 nan 0.000 0.441 86 L N 0.665 121.867 121.223 -0.035 0.000 2.017 86 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 86 L C 2.883 179.719 176.870 -0.056 0.000 1.073 86 L CA 1.521 56.334 54.840 -0.044 0.000 0.745 86 L CB -0.700 41.343 42.059 -0.027 0.000 0.894 86 L HN 0.276 nan 8.230 nan 0.000 0.432 87 R N 0.514 120.988 120.500 -0.044 0.000 2.159 87 R HA -0.264 4.076 4.340 -0.000 0.000 0.249 87 R C 2.467 178.733 176.300 -0.056 0.000 1.136 87 R CA 1.948 58.021 56.100 -0.045 0.000 0.951 87 R CB -0.180 30.099 30.300 -0.036 0.000 0.876 87 R HN 0.151 nan 8.270 nan 0.000 0.440 88 K N 0.215 120.581 120.400 -0.057 0.000 2.001 88 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 88 K C 2.126 178.674 176.600 -0.087 0.000 1.050 88 K CA 1.728 57.977 56.287 -0.064 0.000 0.934 88 K CB -0.740 31.725 32.500 -0.058 0.000 0.718 88 K HN 0.160 nan 8.250 nan 0.000 0.443 89 V N 0.943 120.789 119.914 -0.113 0.000 2.231 89 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 89 V C 2.596 178.592 176.094 -0.163 0.000 1.054 89 V CA 1.973 64.168 62.300 -0.174 0.000 1.015 89 V CB -0.734 30.942 31.823 -0.244 0.000 0.638 89 V HN 0.011 nan 8.190 nan 0.000 0.444 90 V N 0.484 120.322 119.914 -0.127 0.000 2.214 90 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 90 V C 2.792 178.834 176.094 -0.087 0.000 1.051 90 V CA 2.471 64.712 62.300 -0.099 0.000 1.003 90 V CB -1.441 30.342 31.823 -0.067 0.000 0.635 90 V HN 0.583 nan 8.190 nan 0.000 0.447 91 A N -0.402 122.373 122.820 -0.074 0.000 1.986 91 A HA -0.346 3.974 4.320 -0.000 0.000 0.220 91 A C 2.175 179.719 177.584 -0.068 0.000 1.171 91 A CA 2.219 54.216 52.037 -0.066 0.000 0.640 91 A CB -0.714 18.253 19.000 -0.056 0.000 0.811 91 A HN 0.728 nan 8.150 nan 0.000 0.451 92 D N -0.026 120.327 120.400 -0.078 0.000 2.103 92 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 92 D C 1.864 178.119 176.300 -0.075 0.000 0.978 92 D CA 1.332 55.286 54.000 -0.076 0.000 0.829 92 D CB -0.140 40.606 40.800 -0.089 0.000 0.981 92 D HN 0.500 nan 8.370 nan 0.000 0.464 93 I N 1.073 121.587 120.570 -0.093 0.000 2.454 93 I HA -0.193 3.977 4.170 -0.000 0.000 0.254 93 I C 2.354 178.436 176.117 -0.057 0.000 1.156 93 I CA 0.969 62.223 61.300 -0.077 0.000 1.433 93 I CB -0.155 37.790 38.000 -0.093 0.000 1.082 93 I HN 0.016 nan 8.210 nan 0.000 0.432 94 A N 0.177 122.957 122.820 -0.066 0.000 2.238 94 A HA 0.359 4.679 4.320 -0.000 0.000 0.210 94 A C 1.908 179.454 177.584 -0.062 0.000 1.179 94 A CA 0.618 52.613 52.037 -0.070 0.000 0.827 94 A CB -0.375 18.572 19.000 -0.088 0.000 0.856 94 A HN 0.491 nan 8.150 nan 0.000 0.488 95 G N -0.757 108.011 108.800 -0.054 0.000 2.187 95 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.261 95 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.261 95 G C 0.364 175.237 174.900 -0.046 0.000 1.000 95 G CA 1.177 46.250 45.100 -0.045 0.000 0.718 95 G HN 1.891 nan 8.290 nan 0.000 0.519 96 V N -4.476 115.406 119.914 -0.053 0.000 3.114 96 V HA 0.883 5.003 4.120 -0.000 0.000 0.308 96 V C -2.477 173.587 176.094 -0.050 0.000 1.168 96 V CA -2.328 59.942 62.300 -0.051 0.000 1.015 96 V CB 2.290 34.077 31.823 -0.059 0.000 1.050 96 V HN 0.075 nan 8.190 nan 0.000 0.433 97 P HA 0.279 nan 4.420 nan 0.000 0.263 97 P C -0.241 177.033 177.300 -0.043 0.000 1.247 97 P CA 0.746 63.823 63.100 -0.039 0.000 0.876 97 P CB 0.468 32.149 31.700 -0.032 0.000 0.928 98 A N 4.132 126.924 122.820 -0.046 0.000 2.324 98 A HA 0.581 4.901 4.320 -0.000 0.000 0.330 98 A C -0.004 177.557 177.584 -0.037 0.000 1.165 98 A CA -0.400 51.609 52.037 -0.046 0.000 0.813 98 A CB 0.983 19.950 19.000 -0.056 0.000 1.197 98 A HN 0.363 nan 8.150 nan 0.000 0.484 99 Q N -0.132 119.650 119.800 -0.030 0.000 2.576 99 Q HA 0.790 5.130 4.340 -0.000 0.000 0.249 99 Q C -0.818 175.169 176.000 -0.021 0.000 1.041 99 Q CA -0.495 55.293 55.803 -0.024 0.000 0.928 99 Q CB 2.057 30.783 28.738 -0.019 0.000 1.302 99 Q HN 0.820 nan 8.270 nan 0.000 0.504 100 I N 0.850 121.408 120.570 -0.020 0.000 2.675 100 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 100 I C -1.882 174.219 176.117 -0.026 0.000 1.285 100 I CA -0.528 60.760 61.300 -0.019 0.000 1.079 100 I CB 1.003 38.991 38.000 -0.019 0.000 1.318 100 I HN 0.527 nan 8.210 nan 0.000 0.439 101 N N 7.264 125.944 118.700 -0.034 0.000 2.466 101 N HA 0.596 5.336 4.740 -0.000 0.000 0.294 101 N C -0.879 174.584 175.510 -0.080 0.000 1.129 101 N CA -0.478 52.543 53.050 -0.049 0.000 0.931 101 N CB 2.171 40.630 38.487 -0.046 0.000 1.193 101 N HN 0.412 nan 8.380 nan 0.000 0.500 102 I N 0.597 121.119 120.570 -0.079 0.000 2.525 102 I HA 0.540 4.710 4.170 -0.000 0.000 0.301 102 I C 0.054 176.093 176.117 -0.130 0.000 0.992 102 I CA -0.728 60.513 61.300 -0.098 0.000 1.162 102 I CB 1.488 39.455 38.000 -0.056 0.000 1.332 102 I HN 0.619 nan 8.210 nan 0.000 0.458 103 A N 4.822 127.534 122.820 -0.179 0.000 2.371 103 A HA 0.615 4.935 4.320 -0.000 0.000 0.311 103 A C -0.012 177.541 177.584 -0.050 0.000 1.068 103 A CA -0.598 51.345 52.037 -0.157 0.000 0.744 103 A CB 0.877 19.660 19.000 -0.361 0.000 1.239 103 A HN 0.724 nan 8.150 nan 0.000 0.435 104 E N -0.412 119.781 120.200 -0.011 0.000 4.395 104 E HA 0.377 4.727 4.350 -0.000 0.000 0.464 104 E C -0.505 176.118 176.600 0.038 0.000 1.522 104 E CA 0.598 57.005 56.400 0.011 0.000 2.845 104 E CB 0.432 30.137 29.700 0.010 0.000 1.408 104 E HN 0.906 nan 8.360 nan 0.000 0.692 105 V N -0.296 119.638 119.914 0.033 0.000 2.697 105 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 105 V C -0.581 175.527 176.094 0.023 0.000 1.140 105 V CA -1.207 61.116 62.300 0.038 0.000 0.921 105 V CB 1.456 33.299 31.823 0.034 0.000 1.036 105 V HN 0.618 nan 8.190 nan 0.000 0.438 106 R N 2.919 123.432 120.500 0.022 0.000 3.206 106 R HA 0.300 4.640 4.340 -0.000 0.000 0.209 106 R C -0.275 176.029 176.300 0.006 0.000 1.632 106 R CA -0.103 56.004 56.100 0.011 0.000 1.234 106 R CB -0.765 29.540 30.300 0.008 0.000 1.270 106 R HN 0.942 nan 8.270 nan 0.000 0.665 107 K N 1.174 121.578 120.400 0.006 0.000 6.692 107 K HA -0.100 4.220 4.320 -0.000 0.000 0.775 107 K C -2.022 174.579 176.600 0.003 0.000 2.128 107 K CA 0.387 56.676 56.287 0.003 0.000 1.684 107 K CB -0.480 32.020 32.500 -0.000 0.000 1.997 107 K HN 0.318 nan 8.250 nan 0.000 0.306 108 P HA -0.208 nan 4.420 nan 0.000 0.220 108 P C 0.263 177.561 177.300 -0.003 0.000 1.148 108 P CA 1.307 64.408 63.100 0.002 0.000 0.803 108 P CB 0.199 31.901 31.700 0.003 0.000 0.782 109 E N -0.323 119.875 120.200 -0.002 0.000 2.510 109 E HA -0.018 4.332 4.350 -0.000 0.000 0.202 109 E C 1.516 178.114 176.600 -0.004 0.000 1.072 109 E CA 0.374 56.772 56.400 -0.002 0.000 0.883 109 E CB -0.282 29.419 29.700 0.001 0.000 0.818 109 E HN 0.382 nan 8.360 nan 0.000 0.548 110 L N 0.205 121.424 121.223 -0.007 0.000 2.966 110 L HA 0.193 4.533 4.340 -0.000 0.000 0.262 110 L C 0.104 176.966 176.870 -0.014 0.000 1.165 110 L CA -0.231 54.604 54.840 -0.009 0.000 0.978 110 L CB 0.625 42.678 42.059 -0.011 0.000 1.337 110 L HN -0.031 nan 8.230 nan 0.000 0.563 111 D N -0.003 120.386 120.400 -0.017 0.000 2.232 111 D HA 0.405 5.045 4.640 -0.000 0.000 0.242 111 D C 1.061 177.334 176.300 -0.045 0.000 1.093 111 D CA 0.260 54.244 54.000 -0.027 0.000 0.845 111 D CB 1.952 42.740 40.800 -0.021 0.000 1.124 111 D HN 0.125 nan 8.370 nan 0.000 0.467 112 A N 4.504 127.286 122.820 -0.063 0.000 1.837 112 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 112 A C 1.962 179.469 177.584 -0.129 0.000 1.210 112 A CA 1.953 53.922 52.037 -0.113 0.000 0.632 112 A CB -0.741 18.167 19.000 -0.155 0.000 0.843 112 A HN 0.654 nan 8.150 nan 0.000 0.448 113 K N -0.071 120.255 120.400 -0.123 0.000 2.071 113 K HA -0.193 4.127 4.320 -0.000 0.000 0.217 113 K C 1.800 178.355 176.600 -0.074 0.000 1.054 113 K CA 2.183 58.407 56.287 -0.106 0.000 0.937 113 K CB -0.819 31.639 32.500 -0.070 0.000 0.719 113 K HN 0.520 nan 8.250 nan 0.000 0.454 114 L N -0.491 120.702 121.223 -0.050 0.000 1.961 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 114 L C 2.331 179.179 176.870 -0.037 0.000 1.072 114 L CA 1.524 56.344 54.840 -0.032 0.000 0.749 114 L CB -0.763 41.285 42.059 -0.018 0.000 0.889 114 L HN 0.011 nan 8.230 nan 0.000 0.432 115 V N 0.252 120.141 119.914 -0.041 0.000 2.453 115 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 115 V C 2.648 178.712 176.094 -0.050 0.000 1.068 115 V CA 1.833 64.111 62.300 -0.037 0.000 1.070 115 V CB -1.105 30.697 31.823 -0.036 0.000 0.664 115 V HN 0.506 nan 8.190 nan 0.000 0.461 116 A N 0.006 122.777 122.820 -0.082 0.000 1.826 116 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 116 A C 2.057 179.601 177.584 -0.067 0.000 1.212 116 A CA 1.775 53.751 52.037 -0.101 0.000 0.605 116 A CB -0.881 18.019 19.000 -0.166 0.000 0.861 116 A HN 0.460 nan 8.150 nan 0.000 0.447 117 D N 0.136 120.499 120.400 -0.061 0.000 2.133 117 D HA -0.188 4.452 4.640 -0.000 0.000 0.192 117 D C 2.508 178.795 176.300 -0.021 0.000 1.001 117 D CA 2.086 56.064 54.000 -0.036 0.000 0.844 117 D CB -0.335 40.450 40.800 -0.025 0.000 0.944 117 D HN 0.553 nan 8.370 nan 0.000 0.447 118 S N 0.226 115.914 115.700 -0.019 0.000 2.359 118 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 118 S C 2.296 176.894 174.600 -0.004 0.000 1.039 118 S CA 1.039 59.234 58.200 -0.009 0.000 1.042 118 S CB -0.858 62.337 63.200 -0.008 0.000 0.915 118 S HN 0.321 nan 8.310 nan 0.000 0.439 119 I N 2.719 123.284 120.570 -0.007 0.000 2.118 119 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 119 I C 3.071 179.193 176.117 0.009 0.000 1.070 119 I CA 1.922 63.224 61.300 0.004 0.000 1.327 119 I CB -1.279 36.724 38.000 0.005 0.000 1.034 119 I HN 0.542 nan 8.210 nan 0.000 0.405 120 T N -1.149 113.403 114.554 -0.003 0.000 2.653 120 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 120 T C 1.943 176.648 174.700 0.008 0.000 1.035 120 T CA 1.878 63.975 62.100 -0.004 0.000 1.154 120 T CB -0.798 68.054 68.868 -0.027 0.000 0.862 120 T HN 0.265 nan 8.240 nan 0.000 0.441 121 S N 1.901 117.605 115.700 0.008 0.000 2.359 121 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 121 S C 2.288 176.898 174.600 0.017 0.000 1.035 121 S CA 1.400 59.608 58.200 0.014 0.000 1.018 121 S CB -0.515 62.691 63.200 0.010 0.000 0.876 121 S HN 0.615 nan 8.310 nan 0.000 0.448 122 Q N 0.647 120.458 119.800 0.017 0.000 2.096 122 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 122 Q C 2.218 178.237 176.000 0.032 0.000 0.982 122 Q CA 1.212 57.028 55.803 0.021 0.000 0.850 122 Q CB -0.533 28.216 28.738 0.019 0.000 0.901 122 Q HN 0.515 nan 8.270 nan 0.000 0.422 123 L N 0.421 121.669 121.223 0.042 0.000 2.042 123 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 123 L C 1.993 178.890 176.870 0.045 0.000 1.076 123 L CA 1.351 56.228 54.840 0.061 0.000 0.749 123 L CB -0.478 41.622 42.059 0.068 0.000 0.893 123 L HN 0.233 nan 8.230 nan 0.000 0.432 124 E N -0.332 119.885 120.200 0.029 0.000 2.347 124 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 124 E C 1.969 178.576 176.600 0.011 0.000 1.008 124 E CA 0.199 56.609 56.400 0.017 0.000 0.852 124 E CB 0.019 29.732 29.700 0.021 0.000 0.783 124 E HN 0.269 nan 8.360 nan 0.000 0.505 125 R N 0.931 121.441 120.500 0.017 0.000 2.320 125 R HA 0.024 4.364 4.340 -0.000 0.000 0.211 125 R C -0.318 175.992 176.300 0.017 0.000 0.931 125 R CA 0.078 56.186 56.100 0.014 0.000 1.071 125 R CB 0.098 30.407 30.300 0.014 0.000 1.025 125 R HN -0.060 nan 8.270 nan 0.000 0.495 126 R N -0.488 120.026 120.500 0.024 0.000 3.423 126 R HA -0.117 4.223 4.340 -0.000 0.000 0.271 126 R C -0.341 175.984 176.300 0.043 0.000 1.093 126 R CA 1.001 57.120 56.100 0.033 0.000 0.730 126 R CB -2.928 27.384 30.300 0.020 0.000 1.190 126 R HN 0.275 nan 8.270 nan 0.000 0.437 127 V N -2.647 117.297 119.914 0.049 0.000 2.732 127 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 127 V C 1.275 177.411 176.094 0.070 0.000 1.053 127 V CA -1.209 61.118 62.300 0.044 0.000 0.957 127 V CB 1.973 33.812 31.823 0.027 0.000 1.018 127 V HN 0.201 nan 8.190 nan 0.000 0.452 128 M N 4.480 124.108 119.600 0.046 0.000 2.408 128 M HA 0.106 4.586 4.480 -0.000 0.000 0.363 128 M C 0.950 177.257 176.300 0.012 0.000 1.636 128 M CA 0.368 55.698 55.300 0.051 0.000 1.029 128 M CB -0.089 32.490 32.600 -0.034 0.000 2.068 128 M HN 0.954 nan 8.290 nan 0.000 0.466 129 F N 2.565 122.528 119.950 0.022 0.000 2.115 129 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 129 F C 2.061 177.873 175.800 0.020 0.000 1.092 129 F CA 1.699 59.715 58.000 0.027 0.000 1.245 129 F CB -0.637 38.385 39.000 0.036 0.000 0.995 129 F HN 0.461 nan 8.300 nan 0.000 0.481 130 R N 0.515 120.151 120.500 -1.440 0.000 2.090 130 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 130 R C 2.275 178.303 176.300 -0.453 0.000 1.110 130 R CA 1.188 56.641 56.100 -1.078 0.000 0.973 130 R CB -0.617 28.995 30.300 -1.146 0.000 0.869 130 R HN 0.230 nan 8.270 nan 0.000 0.440 131 R N 0.274 120.584 120.500 -0.317 0.000 2.096 131 R HA -0.055 4.285 4.340 -0.000 0.000 0.240 131 R C 2.003 178.244 176.300 -0.099 0.000 1.139 131 R CA 2.065 58.068 56.100 -0.162 0.000 0.952 131 R CB -0.923 29.319 30.300 -0.098 0.000 0.854 131 R HN 0.366 nan 8.270 nan 0.000 0.436 132 A N -0.127 122.648 122.820 -0.075 0.000 1.877 132 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 132 A C 2.256 179.838 177.584 -0.003 0.000 1.186 132 A CA 1.760 53.783 52.037 -0.022 0.000 0.620 132 A CB -0.524 18.478 19.000 0.003 0.000 0.822 132 A HN 0.368 nan 8.150 nan 0.000 0.443 133 M N -1.141 118.451 119.600 -0.014 0.000 2.180 133 M HA -0.255 4.224 4.480 -0.000 0.000 0.260 133 M C 2.347 178.734 176.300 0.144 0.000 1.071 133 M CA 2.480 57.820 55.300 0.067 0.000 1.096 133 M CB -0.387 32.245 32.600 0.054 0.000 1.276 133 M HN 0.407 nan 8.290 nan 0.000 0.426 134 K N -0.303 120.142 120.400 0.074 0.000 2.089 134 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 134 K C 1.888 178.574 176.600 0.143 0.000 1.048 134 K CA 1.814 58.210 56.287 0.182 0.000 0.926 134 K CB -0.088 32.360 32.500 -0.087 0.000 0.714 134 K HN 0.049 nan 8.250 nan 0.000 0.448 135 R N -0.196 120.336 120.500 0.053 0.000 2.070 135 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 135 R C 2.149 178.476 176.300 0.045 0.000 1.138 135 R CA 1.795 57.917 56.100 0.037 0.000 0.936 135 R CB -0.680 29.627 30.300 0.011 0.000 0.839 135 R HN 0.336 nan 8.270 nan 0.000 0.429 136 A N -0.214 122.633 122.820 0.045 0.000 1.865 136 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 136 A C 2.300 179.905 177.584 0.035 0.000 1.191 136 A CA 2.029 54.086 52.037 0.033 0.000 0.623 136 A CB -0.944 18.073 19.000 0.029 0.000 0.826 136 A HN 0.181 nan 8.150 nan 0.000 0.444 137 V N -0.489 119.459 119.914 0.056 0.000 2.231 137 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 137 V C 2.689 178.790 176.094 0.012 0.000 1.054 137 V CA 2.484 64.790 62.300 0.010 0.000 1.015 137 V CB -1.107 30.688 31.823 -0.047 0.000 0.638 137 V HN 0.605 nan 8.190 nan 0.000 0.444 138 Q N 0.377 120.209 119.800 0.053 0.000 2.096 138 Q HA -0.243 4.097 4.340 -0.000 0.000 0.208 138 Q C 2.004 178.018 176.000 0.023 0.000 0.993 138 Q CA 2.657 58.485 55.803 0.042 0.000 0.862 138 Q CB -0.577 28.197 28.738 0.059 0.000 0.915 138 Q HN 0.800 nan 8.270 nan 0.000 0.416 139 N N -0.990 117.723 118.700 0.022 0.000 2.062 139 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 139 N C 1.647 177.162 175.510 0.008 0.000 1.042 139 N CA 0.923 53.981 53.050 0.014 0.000 0.845 139 N CB -0.282 38.212 38.487 0.013 0.000 1.024 139 N HN 0.298 nan 8.380 nan 0.000 0.424 140 A N 0.761 123.585 122.820 0.007 0.000 1.948 140 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 140 A C 2.119 179.704 177.584 0.003 0.000 1.177 140 A CA 1.551 53.590 52.037 0.003 0.000 0.636 140 A CB -0.478 18.525 19.000 0.004 0.000 0.815 140 A HN 0.224 nan 8.150 nan 0.000 0.449 141 M N -1.165 118.436 119.600 0.001 0.000 2.349 141 M HA 0.048 4.528 4.480 -0.000 0.000 0.266 141 M C 2.022 178.324 176.300 0.004 0.000 1.076 141 M CA 1.300 56.601 55.300 0.001 0.000 1.126 141 M CB -0.344 32.251 32.600 -0.009 0.000 1.392 141 M HN 0.487 nan 8.290 nan 0.000 0.440 142 R N -0.549 119.955 120.500 0.005 0.000 2.062 142 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 142 R C 0.733 177.035 176.300 0.003 0.000 1.125 142 R CA 0.804 56.908 56.100 0.006 0.000 0.966 142 R CB -0.091 30.214 30.300 0.008 0.000 0.861 142 R HN 0.220 nan 8.270 nan 0.000 0.433 143 L N 1.711 122.936 121.223 0.002 0.000 2.855 143 L HA 0.146 4.486 4.340 -0.000 0.000 0.257 143 L C 1.003 177.870 176.870 -0.004 0.000 1.206 143 L CA 1.279 56.118 54.840 -0.000 0.000 1.042 143 L CB -1.150 40.909 42.059 -0.000 0.000 1.321 143 L HN 0.614 nan 8.230 nan 0.000 0.417 144 G N -0.699 108.099 108.800 -0.004 0.000 2.516 144 G HA2 0.169 4.129 3.960 -0.000 0.000 0.220 144 G HA3 0.169 4.129 3.960 -0.000 0.000 0.220 144 G C 0.027 174.921 174.900 -0.010 0.000 1.165 144 G CA -0.325 44.769 45.100 -0.010 0.000 1.013 144 G HN 1.106 nan 8.290 nan 0.000 0.590 145 A N -1.571 121.234 122.820 -0.025 0.000 2.861 145 A HA 0.138 4.458 4.320 -0.000 0.000 0.672 145 A C 0.852 178.433 177.584 -0.005 0.000 0.374 145 A CA 2.191 54.212 52.037 -0.027 0.000 0.264 145 A CB -1.080 17.919 19.000 -0.002 0.000 3.872 145 A HN 1.809 nan 8.150 nan 0.000 0.543 146 K N 0.289 120.698 120.400 0.015 0.000 2.436 146 K HA 0.396 4.716 4.320 -0.000 0.000 0.198 146 K C 0.859 177.610 176.600 0.251 0.000 1.174 146 K CA 0.774 57.137 56.287 0.127 0.000 0.951 146 K CB 1.112 33.691 32.500 0.132 0.000 1.040 146 K HN 1.500 nan 8.250 nan 0.000 0.536 147 G N 1.203 110.173 108.800 0.283 0.000 2.706 147 G HA2 0.658 4.618 3.960 -0.000 0.000 0.297 147 G HA3 0.658 4.618 3.960 -0.000 0.000 0.297 147 G C -1.877 173.115 174.900 0.154 0.000 1.403 147 G CA -0.413 44.822 45.100 0.225 0.000 0.954 147 G HN 0.051 nan 8.290 nan 0.000 0.500 148 I N 0.043 120.653 120.570 0.066 0.000 2.841 148 I HA 0.740 4.910 4.170 -0.000 0.000 0.298 148 I C -1.857 174.264 176.117 0.006 0.000 1.304 148 I CA -1.093 60.242 61.300 0.059 0.000 1.019 148 I CB 2.456 40.465 38.000 0.014 0.000 1.282 148 I HN 0.517 nan 8.210 nan 0.000 0.432 149 K N 6.590 127.050 120.400 0.100 0.000 2.652 149 K HA 0.530 4.850 4.320 -0.000 0.000 0.249 149 K C -2.200 174.541 176.600 0.234 0.000 0.986 149 K CA -0.494 55.827 56.287 0.056 0.000 0.867 149 K CB 1.919 34.400 32.500 -0.032 0.000 1.201 149 K HN 0.430 nan 8.250 nan 0.000 0.450 150 V N 2.845 122.802 119.914 0.072 0.000 2.612 150 V HA 0.465 4.585 4.120 -0.000 0.000 0.301 150 V C -0.398 175.780 176.094 0.140 0.000 1.046 150 V CA -0.545 61.825 62.300 0.118 0.000 0.946 150 V CB 1.588 33.472 31.823 0.102 0.000 1.003 150 V HN 0.829 nan 8.190 nan 0.000 0.459 151 E N 2.524 122.837 120.200 0.188 0.000 2.378 151 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 151 E C -1.868 174.853 176.600 0.200 0.000 0.910 151 E CA -0.415 56.129 56.400 0.240 0.000 0.816 151 E CB 1.974 31.902 29.700 0.380 0.000 1.359 151 E HN 0.496 nan 8.360 nan 0.000 0.397 152 V N 3.545 123.592 119.914 0.221 0.000 2.406 152 V HA 0.217 4.337 4.120 -0.000 0.000 0.272 152 V C 1.050 177.245 176.094 0.168 0.000 1.043 152 V CA -0.479 61.933 62.300 0.187 0.000 0.915 152 V CB 0.660 32.640 31.823 0.261 0.000 0.988 152 V HN 0.761 nan 8.190 nan 0.000 0.466 153 S N 4.899 120.668 115.700 0.115 0.000 2.647 153 S HA 0.309 4.779 4.470 -0.000 0.000 0.251 153 S C 0.916 175.546 174.600 0.050 0.000 1.320 153 S CA 0.174 58.428 58.200 0.090 0.000 0.968 153 S CB 0.014 63.249 63.200 0.059 0.000 1.005 153 S HN 1.218 nan 8.310 nan 0.000 0.576 154 G N -1.542 107.274 108.800 0.025 0.000 2.712 154 G HA2 0.343 4.303 3.960 -0.000 0.000 0.258 154 G HA3 0.343 4.303 3.960 -0.000 0.000 0.258 154 G C 0.249 175.125 174.900 -0.041 0.000 1.241 154 G CA -0.403 44.687 45.100 -0.015 0.000 0.923 154 G HN 0.776 nan 8.290 nan 0.000 0.548 155 R N -2.416 118.037 120.500 -0.079 0.000 3.936 155 R HA -0.141 4.199 4.340 -0.000 0.000 0.366 155 R C 0.577 176.798 176.300 -0.131 0.000 1.158 155 R CA 0.430 56.471 56.100 -0.099 0.000 0.969 155 R CB -2.177 28.106 30.300 -0.028 0.000 1.504 155 R HN 0.525 nan 8.270 nan 0.000 0.538 156 L N 0.353 121.444 121.223 -0.220 0.000 2.514 156 L HA 0.036 4.376 4.340 -0.000 0.000 0.280 156 L C 1.854 178.469 176.870 -0.424 0.000 1.223 156 L CA 1.418 55.992 54.840 -0.443 0.000 0.864 156 L CB 0.215 41.767 42.059 -0.845 0.000 1.118 156 L HN 0.531 nan 8.230 nan 0.000 0.494 157 G N 1.962 110.559 108.800 -0.338 0.000 2.200 157 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 157 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 157 G C 0.967 175.841 174.900 -0.044 0.000 0.993 157 G CA 0.687 45.718 45.100 -0.114 0.000 0.701 157 G HN 1.558 nan 8.290 nan 0.000 0.524 158 G N -1.290 107.479 108.800 -0.052 0.000 2.203 158 G HA2 0.140 4.100 3.960 -0.000 0.000 0.263 158 G HA3 0.140 4.100 3.960 -0.000 0.000 0.263 158 G C 0.825 175.484 174.900 -0.403 0.000 1.012 158 G CA 1.150 46.135 45.100 -0.192 0.000 0.749 158 G HN 2.296 nan 8.290 nan 0.000 0.512 159 A N -0.647 122.017 122.820 -0.260 0.000 2.406 159 A HA 0.614 4.934 4.320 -0.000 0.000 0.243 159 A C 1.283 178.719 177.584 -0.247 0.000 1.082 159 A CA 0.974 52.881 52.037 -0.217 0.000 0.786 159 A CB 0.303 19.205 19.000 -0.163 0.000 1.029 159 A HN 0.502 nan 8.150 nan 0.000 0.495 160 E N 0.187 120.276 120.200 -0.184 0.000 2.051 160 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 160 E C -0.173 176.352 176.600 -0.125 0.000 0.991 160 E CA 0.943 57.249 56.400 -0.157 0.000 0.799 160 E CB -0.159 29.478 29.700 -0.104 0.000 0.748 160 E HN 0.671 nan 8.360 nan 0.000 0.449 161 I N 1.797 122.305 120.570 -0.104 0.000 2.301 161 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 161 I C 0.160 176.222 176.117 -0.091 0.000 1.046 161 I CA -0.793 60.458 61.300 -0.081 0.000 1.282 161 I CB 1.083 39.045 38.000 -0.063 0.000 1.409 161 I HN -0.007 nan 8.210 nan 0.000 0.484 162 A N 7.298 130.071 122.820 -0.079 0.000 2.466 162 A HA 0.521 4.841 4.320 -0.000 0.000 0.238 162 A C 0.209 177.756 177.584 -0.062 0.000 1.074 162 A CA 0.061 52.053 52.037 -0.075 0.000 0.774 162 A CB 0.240 19.212 19.000 -0.048 0.000 1.015 162 A HN 0.906 nan 8.150 nan 0.000 0.498 163 R N -0.023 120.437 120.500 -0.066 0.000 2.561 163 R HA 0.561 4.901 4.340 -0.000 0.000 0.266 163 R C -1.141 175.152 176.300 -0.013 0.000 1.091 163 R CA -0.422 55.652 56.100 -0.043 0.000 0.927 163 R CB 0.560 30.823 30.300 -0.061 0.000 1.240 163 R HN 0.393 nan 8.270 nan 0.000 0.449 164 T N 1.901 116.482 114.554 0.044 0.000 2.889 164 T HA 0.247 4.597 4.350 -0.000 0.000 0.291 164 T C -0.405 174.407 174.700 0.187 0.000 0.995 164 T CA -0.207 61.967 62.100 0.124 0.000 1.092 164 T CB 1.262 70.231 68.868 0.167 0.000 0.954 164 T HN 0.566 nan 8.240 nan 0.000 0.506 165 E N 1.092 121.458 120.200 0.276 0.000 2.254 165 E HA 0.455 4.805 4.350 -0.000 0.000 0.261 165 E C -0.479 176.440 176.600 0.530 0.000 1.051 165 E CA -0.590 56.033 56.400 0.372 0.000 0.902 165 E CB 1.054 31.031 29.700 0.462 0.000 1.168 165 E HN 0.645 nan 8.360 nan 0.000 0.423 166 W N 0.833 122.243 121.300 0.184 0.000 3.707 166 W HA 0.250 4.910 4.660 -0.000 0.000 0.644 166 W C -0.599 176.084 176.519 0.273 0.000 2.841 166 W CA -0.233 57.221 57.345 0.181 0.000 1.040 166 W CB 0.209 29.749 29.460 0.132 0.000 2.755 166 W HN 0.373 nan 8.180 nan 0.000 0.544 167 Y N 2.297 122.673 120.300 0.127 0.000 2.605 167 Y HA -0.115 4.435 4.550 -0.000 0.000 0.025 167 Y C -0.510 175.282 175.900 -0.180 0.000 1.812 167 Y CA 0.455 58.552 58.100 -0.006 0.000 1.350 167 Y CB -0.563 37.918 38.460 0.034 0.000 2.002 167 Y HN 0.298 nan 8.280 nan 0.000 0.268 168 R N 4.444 124.672 120.500 -0.453 0.000 2.678 168 R HA 0.459 4.799 4.340 -0.000 0.000 0.267 168 R C -1.630 174.462 176.300 -0.346 0.000 1.173 168 R CA -0.445 55.400 56.100 -0.424 0.000 1.061 168 R CB 1.490 31.538 30.300 -0.420 0.000 1.262 168 R HN 0.686 nan 8.270 nan 0.000 0.427 169 E N 1.026 121.034 120.200 -0.320 0.000 2.232 169 E HA 0.730 5.080 4.350 -0.000 0.000 0.264 169 E C -0.459 176.078 176.600 -0.104 0.000 0.973 169 E CA 0.527 56.808 56.400 -0.199 0.000 0.849 169 E CB 1.468 31.051 29.700 -0.197 0.000 1.198 169 E HN 0.901 nan 8.360 nan 0.000 0.407 170 G N 1.240 110.005 108.800 -0.059 0.000 2.801 170 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.686 170 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.686 170 G C -0.695 174.181 174.900 -0.040 0.000 1.507 170 G CA -0.126 44.965 45.100 -0.014 0.000 0.980 170 G HN 0.618 nan 8.290 nan 0.000 0.589 171 R N -0.767 119.703 120.500 -0.050 0.000 2.489 171 R HA 0.439 4.779 4.340 -0.000 0.000 0.287 171 R C -0.279 175.853 176.300 -0.280 0.000 1.053 171 R CA -0.371 55.627 56.100 -0.171 0.000 1.036 171 R CB 0.847 31.015 30.300 -0.221 0.000 0.966 171 R HN 0.661 nan 8.270 nan 0.000 0.432 172 V N 4.047 123.791 119.914 -0.283 0.000 2.467 172 V HA 0.200 4.320 4.120 -0.000 0.000 0.260 172 V C -2.039 173.892 176.094 -0.273 0.000 0.963 172 V CA -1.372 60.772 62.300 -0.259 0.000 0.856 172 V CB 1.129 32.865 31.823 -0.145 0.000 1.087 172 V HN 0.881 nan 8.190 nan 0.000 0.467 173 P HA 0.229 nan 4.420 nan 0.000 0.268 173 P C 0.580 177.825 177.300 -0.092 0.000 1.541 173 P CA -0.169 62.804 63.100 -0.213 0.000 1.093 173 P CB 1.284 32.825 31.700 -0.265 0.000 1.551 174 L N 1.893 123.078 121.223 -0.063 0.000 2.456 174 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 174 L C 2.152 178.991 176.870 -0.051 0.000 1.148 174 L CA 1.512 56.319 54.840 -0.056 0.000 0.825 174 L CB -1.169 40.801 42.059 -0.148 0.000 0.937 174 L HN 0.370 nan 8.230 nan 0.000 0.450 175 H N -1.418 117.607 119.070 -0.075 0.000 2.384 175 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 175 H C 0.689 175.996 175.328 -0.034 0.000 1.057 175 H CA 0.655 56.672 56.048 -0.052 0.000 1.370 175 H CB -0.084 29.644 29.762 -0.057 0.000 1.417 175 H HN 0.088 nan 8.280 nan 0.000 0.527 176 T N 2.832 117.437 114.554 0.085 0.000 2.734 176 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 176 T C 1.567 176.297 174.700 0.050 0.000 0.964 176 T CA 0.007 62.139 62.100 0.053 0.000 1.226 176 T CB -0.085 68.803 68.868 0.033 0.000 0.910 176 T HN 0.219 nan 8.240 nan 0.000 0.534 177 L N 2.361 123.605 121.223 0.034 0.000 1.990 177 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 177 L C 2.240 179.132 176.870 0.037 0.000 1.072 177 L CA 1.295 56.147 54.840 0.020 0.000 0.755 177 L CB -0.302 41.760 42.059 0.006 0.000 0.889 177 L HN 0.492 nan 8.230 nan 0.000 0.432 178 R N 0.520 121.047 120.500 0.045 0.000 3.688 178 R HA 0.186 4.526 4.340 -0.000 0.000 0.194 178 R C 0.133 176.498 176.300 0.107 0.000 1.677 178 R CA 0.596 56.730 56.100 0.056 0.000 1.351 178 R CB 0.079 30.406 30.300 0.045 0.000 1.338 178 R HN 0.325 nan 8.270 nan 0.000 0.731 179 A N 2.337 125.243 122.820 0.143 0.000 2.591 179 A HA 0.046 4.366 4.320 -0.000 0.000 0.204 179 A C -0.161 177.571 177.584 0.246 0.000 1.410 179 A CA 0.111 52.333 52.037 0.308 0.000 1.065 179 A CB 0.281 19.482 19.000 0.335 0.000 1.362 179 A HN 0.763 nan 8.150 nan 0.000 0.566 180 D N 0.364 120.833 120.400 0.115 0.000 4.075 180 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 180 D C -1.270 175.091 176.300 0.101 0.000 1.057 180 D CA 0.869 54.901 54.000 0.053 0.000 1.199 180 D CB -0.586 40.196 40.800 -0.031 0.000 0.777 180 D HN 0.231 nan 8.370 nan 0.000 0.388 181 I N 3.737 124.392 120.570 0.141 0.000 2.410 181 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 181 I C 0.173 176.390 176.117 0.166 0.000 1.009 181 I CA -0.710 60.712 61.300 0.204 0.000 1.111 181 I CB 1.652 39.821 38.000 0.280 0.000 1.262 181 I HN 0.102 nan 8.210 nan 0.000 0.443 182 D N 5.632 126.106 120.400 0.123 0.000 2.383 182 D HA 0.012 4.652 4.640 -0.000 0.000 0.245 182 D C -1.156 175.197 176.300 0.088 0.000 1.263 182 D CA 0.237 54.281 54.000 0.073 0.000 0.936 182 D CB 0.055 40.867 40.800 0.019 0.000 1.053 182 D HN 0.334 nan 8.370 nan 0.000 0.507 183 Y N 3.438 123.711 120.300 -0.045 0.000 2.341 183 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 183 Y C -0.710 175.093 175.900 -0.160 0.000 1.014 183 Y CA -0.714 57.280 58.100 -0.177 0.000 1.111 183 Y CB 0.891 39.282 38.460 -0.115 0.000 1.194 183 Y HN 0.394 nan 8.280 nan 0.000 0.462 184 N N 1.715 119.809 118.700 -1.010 0.000 2.961 184 N HA 0.523 5.263 4.740 -0.000 0.000 0.245 184 N C -1.679 173.337 175.510 -0.823 0.000 1.404 184 N CA -0.577 52.007 53.050 -0.777 0.000 0.880 184 N CB 1.859 40.136 38.487 -0.351 0.000 1.461 184 N HN 0.723 nan 8.380 nan 0.000 0.510 185 T N -1.679 112.553 114.554 -0.537 0.000 2.831 185 T HA 0.849 5.199 4.350 -0.000 0.000 0.287 185 T C -1.083 173.490 174.700 -0.211 0.000 1.070 185 T CA -0.646 61.223 62.100 -0.386 0.000 1.010 185 T CB 1.426 70.090 68.868 -0.339 0.000 1.264 185 T HN 0.570 nan 8.240 nan 0.000 0.532 186 S N -0.769 114.838 115.700 -0.155 0.000 2.542 186 S HA 0.539 5.009 4.470 -0.000 0.000 0.276 186 S C -1.589 172.953 174.600 -0.096 0.000 1.148 186 S CA -1.026 57.114 58.200 -0.100 0.000 0.886 186 S CB 1.512 64.661 63.200 -0.084 0.000 1.109 186 S HN 0.870 nan 8.310 nan 0.000 0.458 187 E N 0.888 121.026 120.200 -0.104 0.000 2.191 187 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 187 E C -0.682 175.760 176.600 -0.262 0.000 0.972 187 E CA -0.963 55.319 56.400 -0.198 0.000 0.804 187 E CB 1.881 31.422 29.700 -0.265 0.000 1.110 187 E HN 0.831 nan 8.360 nan 0.000 0.394 188 A N 4.259 126.930 122.820 -0.249 0.000 2.316 188 A HA 0.236 4.556 4.320 -0.000 0.000 0.324 188 A C -0.800 176.666 177.584 -0.196 0.000 1.375 188 A CA -0.691 51.249 52.037 -0.161 0.000 0.882 188 A CB 0.201 19.172 19.000 -0.048 0.000 1.152 188 A HN 0.617 nan 8.150 nan 0.000 0.512 189 H N 2.941 122.018 119.070 0.013 0.000 3.157 189 H HA 0.164 4.720 4.556 -0.000 0.000 0.260 189 H C 0.279 175.603 175.328 -0.007 0.000 1.232 189 H CA 0.401 56.455 56.048 0.009 0.000 1.488 189 H CB 0.042 29.805 29.762 0.001 0.000 1.548 189 H HN 0.579 nan 8.280 nan 0.000 0.487 190 T N 0.850 115.443 114.554 0.064 0.000 2.884 190 T HA 0.014 4.364 4.350 -0.000 0.000 0.277 190 T C 1.954 176.591 174.700 -0.104 0.000 0.976 190 T CA -0.165 61.924 62.100 -0.019 0.000 0.956 190 T CB 0.968 69.833 68.868 -0.006 0.000 1.113 190 T HN 0.649 nan 8.240 nan 0.000 0.554 191 T N -0.988 113.372 114.554 -0.324 0.000 2.822 191 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 191 T C 0.198 174.716 174.700 -0.303 0.000 1.064 191 T CA 1.218 63.075 62.100 -0.405 0.000 1.131 191 T CB -0.745 67.735 68.868 -0.647 0.000 0.858 191 T HN 0.664 nan 8.240 nan 0.000 0.483 192 Y N -0.363 119.950 120.300 0.023 0.000 2.317 192 Y HA 0.672 5.222 4.550 -0.000 0.000 0.325 192 Y C 0.400 176.310 175.900 0.017 0.000 1.066 192 Y CA -2.134 55.977 58.100 0.018 0.000 1.203 192 Y CB 0.617 39.081 38.460 0.007 0.000 1.127 192 Y HN 0.461 nan 8.280 nan 0.000 0.451 193 G N 0.760 109.680 108.800 0.200 0.000 2.819 193 G HA2 0.006 3.966 3.960 -0.000 0.000 0.682 193 G HA3 0.006 3.966 3.960 -0.000 0.000 0.682 193 G C -0.862 174.103 174.900 0.109 0.000 1.481 193 G CA -0.574 44.607 45.100 0.135 0.000 0.904 193 G HN 0.844 nan 8.290 nan 0.000 0.563 194 V N 0.732 120.681 119.914 0.059 0.000 3.170 194 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 194 V C 1.092 177.169 176.094 -0.029 0.000 1.071 194 V CA -0.279 61.999 62.300 -0.035 0.000 1.063 194 V CB 1.635 33.407 31.823 -0.086 0.000 1.123 194 V HN 0.742 nan 8.190 nan 0.000 0.464 195 I N 1.530 122.056 120.570 -0.074 0.000 2.583 195 I HA 0.365 4.535 4.170 -0.000 0.000 0.276 195 I C 0.691 176.784 176.117 -0.040 0.000 1.089 195 I CA -0.287 60.997 61.300 -0.026 0.000 1.103 195 I CB 1.272 39.277 38.000 0.008 0.000 1.209 195 I HN 0.760 nan 8.210 nan 0.000 0.484 196 G N 4.460 113.245 108.800 -0.024 0.000 2.559 196 G HA2 0.393 4.353 3.960 -0.000 0.000 0.235 196 G HA3 0.393 4.353 3.960 -0.000 0.000 0.235 196 G C -0.405 174.490 174.900 -0.009 0.000 1.266 196 G CA 0.055 45.139 45.100 -0.026 0.000 0.847 196 G HN 0.334 nan 8.290 nan 0.000 0.583 197 V N 2.522 122.407 119.914 -0.048 0.000 2.532 197 V HA 0.309 4.429 4.120 -0.000 0.000 0.294 197 V C -0.342 175.656 176.094 -0.160 0.000 1.036 197 V CA -0.842 61.425 62.300 -0.055 0.000 0.876 197 V CB 1.617 33.409 31.823 -0.052 0.000 1.012 197 V HN 0.777 nan 8.190 nan 0.000 0.432 198 K N 3.930 124.222 120.400 -0.180 0.000 2.307 198 K HA 0.737 5.057 4.320 -0.000 0.000 0.263 198 K C -0.620 175.604 176.600 -0.627 0.000 0.973 198 K CA -0.681 55.306 56.287 -0.501 0.000 0.846 198 K CB 2.401 34.629 32.500 -0.453 0.000 1.100 198 K HN 0.573 nan 8.250 nan 0.000 0.438 199 V N -0.446 119.049 119.914 -0.698 0.000 2.495 199 V HA 0.574 4.694 4.120 -0.000 0.000 0.298 199 V C -0.874 174.965 176.094 -0.426 0.000 1.031 199 V CA -0.874 61.194 62.300 -0.387 0.000 0.871 199 V CB 1.021 32.717 31.823 -0.211 0.000 0.988 199 V HN 0.688 nan 8.190 nan 0.000 0.432 200 W N 4.348 125.680 121.300 0.052 0.000 2.632 200 W HA 0.751 5.411 4.660 -0.000 0.000 0.328 200 W C -0.868 175.683 176.519 0.054 0.000 1.044 200 W CA -0.886 56.519 57.345 0.100 0.000 1.225 200 W CB 2.294 31.792 29.460 0.063 0.000 1.396 200 W HN 0.559 nan 8.180 nan 0.000 0.499 201 I N 3.886 124.616 120.570 0.266 0.000 2.497 201 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 201 I C -0.910 175.335 176.117 0.214 0.000 1.060 201 I CA -0.775 60.633 61.300 0.180 0.000 1.071 201 I CB 1.617 39.665 38.000 0.081 0.000 1.216 201 I HN 0.137 nan 8.210 nan 0.000 0.442 202 F N 7.681 127.670 119.950 0.064 0.000 2.406 202 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 202 F C 1.051 176.865 175.800 0.024 0.000 1.161 202 F CA -0.396 57.630 58.000 0.043 0.000 1.185 202 F CB 0.388 39.404 39.000 0.028 0.000 1.421 202 F HN 0.370 nan 8.300 nan 0.000 0.576 203 K N 3.305 123.499 120.400 -0.344 0.000 2.025 203 K HA 0.232 4.552 4.320 -0.000 0.000 0.207 203 K C 0.856 177.101 176.600 -0.592 0.000 1.049 203 K CA 0.868 56.946 56.287 -0.348 0.000 0.933 203 K CB -0.089 32.297 32.500 -0.189 0.000 0.714 203 K HN 0.661 nan 8.250 nan 0.000 0.438 204 G N -0.019 108.291 108.800 -0.817 0.000 2.733 204 G HA2 0.090 4.050 3.960 -0.000 0.000 0.297 204 G HA3 0.090 4.050 3.960 -0.000 0.000 0.297 204 G C -0.434 174.165 174.900 -0.501 0.000 1.452 204 G CA -0.626 44.056 45.100 -0.697 0.000 0.940 204 G HN -0.131 nan 8.290 nan 0.000 0.547 205 E N 0.232 120.333 120.200 -0.164 0.000 1.987 205 E HA -0.158 4.191 4.350 -0.000 0.000 0.214 205 E C 1.543 178.199 176.600 0.093 0.000 1.012 205 E CA 0.776 57.309 56.400 0.221 0.000 0.881 205 E CB 0.021 29.870 29.700 0.248 0.000 0.806 205 E HN 0.392 nan 8.360 nan 0.000 0.516 206 I N 0.000 120.600 120.570 0.049 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.316 61.300 0.028 0.000 1.566 206 I CB 0.000 38.010 38.000 0.016 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494