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 2x00_1_A DATA FIRST_RESID -7 DATA SEQUENCE YKDDDDKLHS QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK DATA SEQUENCE ADSSTNEVDL VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA DATA SEQUENCE YSSTRPVQVL SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGATcAV DATA SEQUENCE KFGSWVYSGF EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP DATA SEQUENCE EPYIDVNLVV KFRERR 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 -7 Y HA 0.000 nan 4.550 nan 0.000 0.201 -7 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 -7 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 -7 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 -6 K N 1.004 121.460 120.400 0.093 0.000 2.668 -6 K HA 0.048 4.365 4.320 -0.006 0.000 0.204 -6 K C 0.811 177.434 176.600 0.039 0.000 1.016 -6 K CA 1.339 57.659 56.287 0.055 0.000 1.131 -6 K CB -1.191 31.324 32.500 0.024 0.000 0.891 -6 K HN 0.562 nan 8.250 nan 0.000 0.499 -5 D N -0.221 120.205 120.400 0.044 0.000 1.989 -5 D HA -0.141 4.496 4.640 -0.006 0.000 0.259 -5 D C 1.126 177.454 176.300 0.048 0.000 0.992 -5 D CA 0.830 54.849 54.000 0.031 0.000 0.912 -5 D CB -0.785 40.024 40.800 0.014 0.000 1.083 -5 D HN 0.127 nan 8.370 nan 0.000 0.441 -4 D N -0.390 120.046 120.400 0.061 0.000 2.368 -4 D HA -0.072 4.565 4.640 -0.006 0.000 0.250 -4 D C 0.754 177.095 176.300 0.068 0.000 1.142 -4 D CA 0.183 54.219 54.000 0.060 0.000 0.925 -4 D CB -0.340 40.495 40.800 0.059 0.000 0.896 -4 D HN 0.195 nan 8.370 nan 0.000 0.525 -3 D N -0.464 119.980 120.400 0.073 0.000 2.216 -3 D HA -0.086 4.551 4.640 -0.006 0.000 0.208 -3 D C 0.971 177.312 176.300 0.069 0.000 0.960 -3 D CA 0.393 54.434 54.000 0.068 0.000 0.861 -3 D CB 0.467 41.307 40.800 0.066 0.000 0.985 -3 D HN 0.100 nan 8.370 nan 0.000 0.493 -2 D N 0.522 120.955 120.400 0.056 0.000 2.123 -2 D HA -0.059 4.578 4.640 -0.006 0.000 0.200 -2 D C 2.053 178.409 176.300 0.093 0.000 0.976 -2 D CA 0.865 54.904 54.000 0.063 0.000 0.831 -2 D CB 0.149 40.972 40.800 0.038 0.000 0.974 -2 D HN 0.147 nan 8.370 nan 0.000 0.469 -1 K N -0.143 120.299 120.400 0.070 0.000 2.057 -1 K HA -0.101 4.215 4.320 -0.006 0.000 0.207 -1 K C 1.935 178.573 176.600 0.062 0.000 1.049 -1 K CA 0.543 56.866 56.287 0.060 0.000 0.931 -1 K CB -0.149 32.378 32.500 0.045 0.000 0.714 -1 K HN 0.049 nan 8.250 nan 0.000 0.440 0 L N 0.781 122.045 121.223 0.068 0.000 2.042 0 L HA -0.207 4.130 4.340 -0.006 0.000 0.210 0 L C 2.439 179.353 176.870 0.072 0.000 1.076 0 L CA 1.719 56.594 54.840 0.059 0.000 0.749 0 L CB -0.656 41.437 42.059 0.058 0.000 0.893 0 L HN 0.349 nan 8.230 nan 0.000 0.432 1 H N -1.427 117.649 119.070 0.010 0.000 2.423 1 H HA -0.103 4.449 4.556 -0.005 0.000 0.297 1 H C 2.324 177.659 175.328 0.011 0.000 1.075 1 H CA 1.528 57.581 56.048 0.008 0.000 1.342 1 H CB 0.441 30.208 29.762 0.009 0.000 1.395 1 H HN 0.478 nan 8.280 nan 0.000 0.530 2 S N -0.235 115.517 115.700 0.086 0.000 2.395 2 S HA -0.107 4.359 4.470 -0.006 0.000 0.225 2 S C 2.029 176.622 174.600 -0.012 0.000 1.027 2 S CA 0.744 58.969 58.200 0.042 0.000 0.965 2 S CB -0.107 63.136 63.200 0.072 0.000 0.812 2 S HN 0.464 nan 8.310 nan 0.000 0.482 3 Q N 0.898 120.692 119.800 -0.010 0.000 2.079 3 Q HA 0.106 4.443 4.340 -0.006 0.000 0.200 3 Q C 2.615 178.578 176.000 -0.061 0.000 0.974 3 Q CA 1.398 57.185 55.803 -0.027 0.000 0.840 3 Q CB -0.507 28.224 28.738 -0.011 0.000 0.898 3 Q HN 0.777 nan 8.270 nan 0.000 0.430 4 A N 1.297 124.070 122.820 -0.077 0.000 1.933 4 A HA -0.209 4.108 4.320 -0.006 0.000 0.218 4 A C 1.769 179.273 177.584 -0.134 0.000 1.175 4 A CA 1.464 53.438 52.037 -0.106 0.000 0.628 4 A CB -0.447 18.481 19.000 -0.120 0.000 0.814 4 A HN 0.289 nan 8.150 nan 0.000 0.444 5 N N -0.204 118.396 118.700 -0.167 0.000 2.106 5 N HA -0.128 4.609 4.740 -0.006 0.000 0.188 5 N C 1.642 177.097 175.510 -0.092 0.000 1.029 5 N CA 1.450 54.434 53.050 -0.110 0.000 0.848 5 N CB -0.539 37.890 38.487 -0.096 0.000 1.007 5 N HN 0.392 nan 8.380 nan 0.000 0.423 6 L N 1.362 122.510 121.223 -0.125 0.000 2.012 6 L HA -0.032 4.304 4.340 -0.006 0.000 0.210 6 L C 2.149 178.862 176.870 -0.262 0.000 1.073 6 L CA 1.566 56.282 54.840 -0.207 0.000 0.748 6 L CB -0.728 41.252 42.059 -0.132 0.000 0.891 6 L HN 0.143 nan 8.230 nan 0.000 0.431 7 M N -1.280 118.218 119.600 -0.169 0.000 2.213 7 M HA -0.200 4.277 4.480 -0.006 0.000 0.263 7 M C 2.409 178.623 176.300 -0.142 0.000 1.062 7 M CA 1.488 56.700 55.300 -0.148 0.000 1.105 7 M CB -0.317 32.227 32.600 -0.093 0.000 1.385 7 M HN 0.268 nan 8.290 nan 0.000 0.417 8 R N 0.598 121.030 120.500 -0.114 0.000 2.075 8 R HA -0.169 4.167 4.340 -0.006 0.000 0.232 8 R C 2.107 178.350 176.300 -0.096 0.000 1.126 8 R CA 1.238 57.306 56.100 -0.053 0.000 0.963 8 R CB -0.217 30.091 30.300 0.012 0.000 0.858 8 R HN 0.254 nan 8.270 nan 0.000 0.435 9 L N 1.381 122.430 121.223 -0.291 0.000 2.005 9 L HA -0.119 4.217 4.340 -0.006 0.000 0.207 9 L C 1.748 178.203 176.870 -0.691 0.000 1.072 9 L CA 1.904 56.282 54.840 -0.770 0.000 0.744 9 L CB -0.354 40.977 42.059 -1.212 0.000 0.895 9 L HN 0.036 nan 8.230 nan 0.000 0.433 10 K N -1.035 118.991 120.400 -0.624 0.000 2.103 10 K HA -0.156 4.161 4.320 -0.006 0.000 0.207 10 K C 2.343 178.845 176.600 -0.163 0.000 1.048 10 K CA 1.498 57.522 56.287 -0.438 0.000 0.930 10 K CB -0.384 31.937 32.500 -0.298 0.000 0.716 10 K HN 0.330 nan 8.250 nan 0.000 0.444 11 S N 0.960 116.577 115.700 -0.139 0.000 2.368 11 S HA -0.147 4.319 4.470 -0.006 0.000 0.224 11 S C 1.400 175.955 174.600 -0.075 0.000 1.029 11 S CA 1.396 59.563 58.200 -0.053 0.000 0.988 11 S CB -0.198 62.975 63.200 -0.046 0.000 0.838 11 S HN 0.207 nan 8.310 nan 0.000 0.462 12 D N 0.860 121.182 120.400 -0.129 0.000 2.219 12 D HA 0.017 4.654 4.640 -0.006 0.000 0.205 12 D C 1.746 177.944 176.300 -0.170 0.000 0.970 12 D CA 0.667 54.608 54.000 -0.099 0.000 0.851 12 D CB -0.085 40.699 40.800 -0.027 0.000 0.943 12 D HN 0.389 nan 8.370 nan 0.000 0.488 13 L N -1.382 119.629 121.223 -0.353 0.000 2.202 13 L HA 0.068 4.405 4.340 -0.006 0.000 0.205 13 L C 1.398 177.977 176.870 -0.484 0.000 1.083 13 L CA 0.553 55.077 54.840 -0.526 0.000 0.790 13 L CB -0.054 41.459 42.059 -0.909 0.000 0.942 13 L HN -0.059 nan 8.230 nan 0.000 0.452 14 F N -1.245 118.689 119.950 -0.026 0.000 2.678 14 F HA 0.180 4.706 4.527 -0.002 0.000 0.305 14 F C 1.431 177.235 175.800 0.007 0.000 1.090 14 F CA -0.060 57.944 58.000 0.006 0.000 1.272 14 F CB 0.171 39.169 39.000 -0.004 0.000 1.060 14 F HN 0.040 nan 8.300 nan 0.000 0.576 15 N N -0.970 117.797 118.700 0.111 0.000 2.428 15 N HA 0.074 4.810 4.740 -0.006 0.000 0.249 15 N C 1.554 177.090 175.510 0.044 0.000 1.092 15 N CA -0.241 52.855 53.050 0.076 0.000 0.833 15 N CB 0.409 38.930 38.487 0.057 0.000 1.575 15 N HN -0.149 nan 8.380 nan 0.000 0.476 16 R N 0.706 121.217 120.500 0.020 0.000 2.307 16 R HA 0.274 4.611 4.340 -0.006 0.000 0.199 16 R C -0.294 176.019 176.300 0.020 0.000 1.000 16 R CA 0.431 56.541 56.100 0.016 0.000 1.023 16 R CB 0.156 30.460 30.300 0.007 0.000 0.908 16 R HN 0.043 nan 8.270 nan 0.000 0.473 17 S N 1.463 117.177 115.700 0.024 0.000 2.557 17 S HA 0.400 4.867 4.470 -0.006 0.000 0.291 17 S C -2.469 172.171 174.600 0.066 0.000 1.116 17 S CA -1.134 57.088 58.200 0.036 0.000 0.992 17 S CB 2.689 65.899 63.200 0.016 0.000 1.028 17 S HN 0.023 nan 8.310 nan 0.000 0.484 18 P HA 0.045 nan 4.420 nan 0.000 0.267 18 P C -0.368 177.002 177.300 0.117 0.000 1.200 18 P CA -0.310 62.839 63.100 0.081 0.000 0.772 18 P CB 0.326 32.064 31.700 0.062 0.000 0.855 19 M N 3.417 123.092 119.600 0.126 0.000 2.284 19 M HA -0.021 4.456 4.480 -0.006 0.000 0.351 19 M C -0.266 176.142 176.300 0.179 0.000 1.443 19 M CA -0.202 55.201 55.300 0.171 0.000 1.031 19 M CB -0.175 32.511 32.600 0.144 0.000 1.893 19 M HN 0.320 nan 8.290 nan 0.000 0.456 20 Y N 9.137 129.498 120.300 0.101 0.000 2.650 20 Y HA 0.171 4.717 4.550 -0.007 0.000 0.331 20 Y C -1.679 174.225 175.900 0.007 0.000 1.165 20 Y CA -1.471 56.652 58.100 0.038 0.000 1.473 20 Y CB 0.353 38.840 38.460 0.046 0.000 1.224 20 Y HN 0.552 nan 8.280 nan 0.000 0.533 21 P HA 0.243 nan 4.420 nan 0.000 0.257 21 P C 0.157 177.105 177.300 -0.588 0.000 1.281 21 P CA 0.925 63.799 63.100 -0.376 0.000 0.826 21 P CB 0.011 31.571 31.700 -0.233 0.000 1.237 22 G N 1.490 109.443 108.800 -1.412 0.000 2.746 22 G HA2 -0.097 3.859 3.960 -0.006 0.000 0.685 22 G HA3 -0.097 3.859 3.960 -0.006 0.000 0.685 22 G C -3.106 171.206 174.900 -0.980 0.000 1.350 22 G CA -0.842 43.467 45.100 -1.317 0.000 0.837 22 G HN 0.093 nan 8.290 nan 0.000 0.564 23 P HA 0.438 nan 4.420 nan 0.000 0.272 23 P C 0.366 177.553 177.300 -0.189 0.000 1.223 23 P CA 0.580 63.453 63.100 -0.379 0.000 0.784 23 P CB 1.170 32.617 31.700 -0.422 0.000 0.923 24 T N -2.242 112.252 114.554 -0.100 0.000 2.858 24 T HA 0.360 4.707 4.350 -0.006 0.000 0.285 24 T C 1.066 175.764 174.700 -0.002 0.000 1.052 24 T CA -0.883 61.205 62.100 -0.020 0.000 1.009 24 T CB 1.459 70.309 68.868 -0.030 0.000 1.241 24 T HN 0.185 nan 8.240 nan 0.000 0.542 25 K N -0.075 120.337 120.400 0.020 0.000 2.209 25 K HA -0.074 4.242 4.320 -0.006 0.000 0.204 25 K C 0.825 177.400 176.600 -0.042 0.000 1.048 25 K CA 1.324 57.612 56.287 0.001 0.000 0.940 25 K CB -0.094 32.407 32.500 0.002 0.000 0.729 25 K HN 0.511 nan 8.250 nan 0.000 0.451 26 D N 0.170 120.551 120.400 -0.033 0.000 2.346 26 D HA -0.043 4.594 4.640 -0.006 0.000 0.206 26 D C -0.073 176.209 176.300 -0.029 0.000 1.001 26 D CA 0.787 54.765 54.000 -0.037 0.000 0.871 26 D CB 0.303 41.086 40.800 -0.030 0.000 0.943 26 D HN 0.019 nan 8.370 nan 0.000 0.518 27 D N 0.611 120.994 120.400 -0.027 0.000 2.607 27 D HA 0.173 4.809 4.640 -0.006 0.000 0.318 27 D C -2.587 173.695 176.300 -0.030 0.000 1.212 27 D CA -1.974 52.014 54.000 -0.020 0.000 0.861 27 D CB 1.222 42.017 40.800 -0.007 0.000 1.064 27 D HN -0.041 nan 8.370 nan 0.000 0.500 28 P HA 0.337 nan 4.420 nan 0.000 0.276 28 P C -0.849 176.437 177.300 -0.022 0.000 1.261 28 P CA -0.821 62.263 63.100 -0.028 0.000 0.800 28 P CB 1.568 33.269 31.700 0.001 0.000 1.066 29 L N 0.171 121.375 121.223 -0.032 0.000 2.381 29 L HA 0.518 4.855 4.340 -0.006 0.000 0.268 29 L C -0.609 176.284 176.870 0.038 0.000 0.997 29 L CA -0.103 54.737 54.840 -0.001 0.000 0.818 29 L CB 2.041 44.064 42.059 -0.060 0.000 1.310 29 L HN 0.261 nan 8.230 nan 0.000 0.416 30 T N 3.569 118.170 114.554 0.079 0.000 2.770 30 T HA 0.511 4.857 4.350 -0.006 0.000 0.297 30 T C -0.617 174.172 174.700 0.148 0.000 0.997 30 T CA -0.318 61.837 62.100 0.091 0.000 0.949 30 T CB 0.951 69.862 68.868 0.072 0.000 0.941 30 T HN 0.305 nan 8.240 nan 0.000 0.457 31 V N 4.503 124.499 119.914 0.136 0.000 2.383 31 V HA 0.330 4.447 4.120 -0.006 0.000 0.275 31 V C 0.611 176.778 176.094 0.122 0.000 1.036 31 V CA -0.583 61.825 62.300 0.180 0.000 0.889 31 V CB 1.343 33.244 31.823 0.129 0.000 0.985 31 V HN 0.892 nan 8.190 nan 0.000 0.459 32 T N 6.842 121.471 114.554 0.126 0.000 2.767 32 T HA 0.587 4.934 4.350 -0.006 0.000 0.288 32 T C -0.497 174.210 174.700 0.011 0.000 0.963 32 T CA -0.161 61.972 62.100 0.055 0.000 1.019 32 T CB 0.984 69.874 68.868 0.037 0.000 0.923 32 T HN 0.342 nan 8.240 nan 0.000 0.468 33 L N 3.238 124.431 121.223 -0.050 0.000 2.356 33 L HA 0.788 5.125 4.340 -0.006 0.000 0.277 33 L C 0.056 176.777 176.870 -0.248 0.000 0.996 33 L CA 0.052 54.782 54.840 -0.183 0.000 0.822 33 L CB 1.568 43.518 42.059 -0.182 0.000 1.256 33 L HN 0.805 nan 8.230 nan 0.000 0.413 34 G N 2.990 111.557 108.800 -0.389 0.000 2.667 34 G HA2 0.597 4.553 3.960 -0.006 0.000 0.298 34 G HA3 0.597 4.553 3.960 -0.006 0.000 0.298 34 G C -1.800 172.795 174.900 -0.508 0.000 1.377 34 G CA -0.385 44.522 45.100 -0.321 0.000 0.964 34 G HN 0.246 nan 8.290 nan 0.000 0.493 35 F N 0.413 120.291 119.950 -0.120 0.000 2.450 35 F HA 0.581 5.103 4.527 -0.008 0.000 0.332 35 F C 0.616 176.380 175.800 -0.061 0.000 1.093 35 F CA -0.568 57.351 58.000 -0.135 0.000 1.003 35 F CB 2.903 41.739 39.000 -0.273 0.000 1.151 35 F HN 0.214 nan 8.300 nan 0.000 0.474 36 T N 4.593 119.244 114.554 0.163 0.000 2.842 36 T HA 0.324 4.671 4.350 -0.006 0.000 0.308 36 T C -0.842 173.880 174.700 0.037 0.000 1.041 36 T CA -0.403 61.733 62.100 0.060 0.000 0.964 36 T CB 0.550 69.419 68.868 0.002 0.000 0.972 36 T HN 0.310 nan 8.240 nan 0.000 0.460 37 L N 3.970 125.240 121.223 0.077 0.000 2.315 37 L HA 0.364 4.701 4.340 -0.006 0.000 0.283 37 L C 1.182 178.156 176.870 0.172 0.000 1.089 37 L CA 0.422 55.347 54.840 0.142 0.000 0.833 37 L CB 0.949 43.088 42.059 0.133 0.000 1.170 37 L HN 0.682 nan 8.230 nan 0.000 0.442 38 Q N 2.131 121.958 119.800 0.045 0.000 2.304 38 Q HA 0.137 4.474 4.340 -0.006 0.000 0.204 38 Q C -0.573 175.268 176.000 -0.265 0.000 0.936 38 Q CA 0.397 56.129 55.803 -0.118 0.000 0.878 38 Q CB 0.665 29.240 28.738 -0.271 0.000 0.983 38 Q HN 0.786 nan 8.270 nan 0.000 0.516 39 D N -0.899 119.446 120.400 -0.091 0.000 2.769 39 D HA 0.285 4.922 4.640 -0.006 0.000 0.219 39 D C -1.569 174.813 176.300 0.137 0.000 1.245 39 D CA -0.421 53.501 54.000 -0.129 0.000 0.801 39 D CB 1.528 42.270 40.800 -0.095 0.000 1.598 39 D HN 0.117 nan 8.370 nan 0.000 0.485 40 I N 4.009 124.723 120.570 0.239 0.000 2.306 40 I HA 0.155 4.321 4.170 -0.006 0.000 0.288 40 I C 1.364 177.610 176.117 0.214 0.000 1.036 40 I CA -0.571 60.813 61.300 0.139 0.000 1.221 40 I CB 1.555 39.535 38.000 -0.033 0.000 1.385 40 I HN 0.286 nan 8.210 nan 0.000 0.472 41 V N 5.189 125.186 119.914 0.138 0.000 2.346 41 V HA -0.039 4.077 4.120 -0.006 0.000 0.244 41 V C 0.870 177.098 176.094 0.224 0.000 1.037 41 V CA 1.393 63.786 62.300 0.154 0.000 1.029 41 V CB -0.370 31.502 31.823 0.082 0.000 0.663 41 V HN 0.686 nan 8.190 nan 0.000 0.454 42 K N -0.447 120.044 120.400 0.152 0.000 2.542 42 K HA 0.641 4.958 4.320 -0.006 0.000 0.259 42 K C -1.830 174.775 176.600 0.008 0.000 0.932 42 K CA -0.297 56.084 56.287 0.157 0.000 0.820 42 K CB 2.282 34.837 32.500 0.092 0.000 1.345 42 K HN 0.121 nan 8.250 nan 0.000 0.432 43 A N 3.217 126.064 122.820 0.045 0.000 2.409 43 A HA 0.259 4.576 4.320 -0.006 0.000 0.300 43 A C -1.329 176.277 177.584 0.037 0.000 1.273 43 A CA -0.600 51.414 52.037 -0.040 0.000 0.774 43 A CB 0.806 19.738 19.000 -0.114 0.000 1.144 43 A HN 0.640 nan 8.150 nan 0.000 0.472 44 D N 2.692 123.089 120.400 -0.004 0.000 2.380 44 D HA 0.217 4.853 4.640 -0.006 0.000 0.230 44 D C 1.259 177.557 176.300 -0.004 0.000 1.154 44 D CA 0.442 54.447 54.000 0.008 0.000 0.859 44 D CB 1.141 41.938 40.800 -0.005 0.000 1.045 44 D HN 0.426 nan 8.370 nan 0.000 0.495 45 S N 1.400 117.108 115.700 0.013 0.000 2.562 45 S HA -0.100 4.367 4.470 -0.006 0.000 0.221 45 S C 1.639 176.239 174.600 -0.001 0.000 0.975 45 S CA 0.525 58.727 58.200 0.004 0.000 0.918 45 S CB -0.094 63.114 63.200 0.014 0.000 0.772 45 S HN 0.333 nan 8.310 nan 0.000 0.531 46 S N 1.351 117.052 115.700 0.002 0.000 2.501 46 S HA 0.008 4.475 4.470 -0.006 0.000 0.220 46 S C 1.568 176.165 174.600 -0.006 0.000 0.997 46 S CA 0.720 58.920 58.200 -0.000 0.000 0.919 46 S CB -0.552 62.651 63.200 0.004 0.000 0.778 46 S HN 0.725 nan 8.310 nan 0.000 0.523 47 T N -2.426 112.120 114.554 -0.012 0.000 3.016 47 T HA 0.287 4.634 4.350 -0.006 0.000 0.271 47 T C 0.066 174.748 174.700 -0.031 0.000 0.968 47 T CA -0.232 61.857 62.100 -0.018 0.000 0.891 47 T CB -0.427 68.431 68.868 -0.017 0.000 1.149 47 T HN 0.200 nan 8.240 nan 0.000 0.524 48 N N 2.292 120.969 118.700 -0.037 0.000 2.696 48 N HA -0.128 4.608 4.740 -0.006 0.000 0.256 48 N C -0.977 174.471 175.510 -0.103 0.000 1.031 48 N CA 0.882 53.896 53.050 -0.060 0.000 0.730 48 N CB -1.222 37.237 38.487 -0.046 0.000 0.894 48 N HN 0.768 nan 8.380 nan 0.000 0.544 49 E N -0.687 119.444 120.200 -0.115 0.000 2.222 49 E HA 0.645 4.991 4.350 -0.006 0.000 0.267 49 E C -0.540 175.927 176.600 -0.222 0.000 0.884 49 E CA -0.850 55.445 56.400 -0.176 0.000 0.764 49 E CB 2.311 31.951 29.700 -0.100 0.000 1.169 49 E HN -0.037 nan 8.360 nan 0.000 0.413 50 V N 2.492 122.161 119.914 -0.410 0.000 2.680 50 V HA 0.288 4.405 4.120 -0.006 0.000 0.309 50 V C -0.999 174.956 176.094 -0.231 0.000 1.052 50 V CA -0.890 61.186 62.300 -0.372 0.000 0.908 50 V CB 2.106 33.620 31.823 -0.515 0.000 1.001 50 V HN 0.642 nan 8.190 nan 0.000 0.431 51 D N 3.735 124.091 120.400 -0.074 0.000 2.256 51 D HA 0.631 5.268 4.640 -0.006 0.000 0.240 51 D C -0.736 175.625 176.300 0.102 0.000 1.062 51 D CA -0.203 53.829 54.000 0.053 0.000 0.832 51 D CB 1.864 42.689 40.800 0.042 0.000 1.135 51 D HN 0.123 nan 8.370 nan 0.000 0.484 52 L N 1.948 123.304 121.223 0.221 0.000 2.334 52 L HA 0.529 4.866 4.340 -0.006 0.000 0.273 52 L C -0.588 176.396 176.870 0.191 0.000 1.013 52 L CA -0.967 54.020 54.840 0.246 0.000 0.816 52 L CB 2.157 44.440 42.059 0.374 0.000 1.278 52 L HN 0.137 nan 8.230 nan 0.000 0.431 53 V N 3.741 123.737 119.914 0.136 0.000 2.495 53 V HA 0.639 4.756 4.120 -0.006 0.000 0.298 53 V C -1.072 175.062 176.094 0.067 0.000 1.031 53 V CA -0.633 61.667 62.300 -0.001 0.000 0.871 53 V CB 1.322 33.123 31.823 -0.037 0.000 0.988 53 V HN 0.719 nan 8.190 nan 0.000 0.432 54 Y N 3.038 123.352 120.300 0.023 0.000 2.656 54 Y HA 0.786 5.333 4.550 -0.004 0.000 0.334 54 Y C -1.897 174.076 175.900 0.121 0.000 1.179 54 Y CA -1.795 56.295 58.100 -0.015 0.000 1.050 54 Y CB 1.145 39.638 38.460 0.055 0.000 1.308 54 Y HN 0.425 nan 8.280 nan 0.000 0.456 55 Y N 0.812 121.231 120.300 0.198 0.000 2.330 55 Y HA 0.443 4.989 4.550 -0.007 0.000 0.336 55 Y C 0.010 175.997 175.900 0.144 0.000 1.036 55 Y CA -1.948 56.195 58.100 0.071 0.000 1.125 55 Y CB 1.614 40.070 38.460 -0.007 0.000 1.194 55 Y HN 0.737 nan 8.280 nan 0.000 0.469 56 E N 3.276 123.585 120.200 0.182 0.000 2.070 56 E HA 0.144 4.491 4.350 -0.006 0.000 0.261 56 E C -0.881 175.584 176.600 -0.226 0.000 0.926 56 E CA -0.561 55.772 56.400 -0.111 0.000 0.760 56 E CB 0.624 30.303 29.700 -0.036 0.000 1.133 56 E HN 0.727 nan 8.360 nan 0.000 0.420 57 Q N 3.631 123.282 119.800 -0.248 0.000 2.293 57 Q HA 0.068 4.404 4.340 -0.006 0.000 0.263 57 Q C -0.909 175.003 176.000 -0.146 0.000 1.002 57 Q CA 0.265 55.968 55.803 -0.167 0.000 0.910 57 Q CB 0.721 29.390 28.738 -0.115 0.000 1.185 57 Q HN 0.535 nan 8.270 nan 0.000 0.401 58 Q N 4.103 123.896 119.800 -0.011 0.000 2.337 58 Q HA 0.522 4.858 4.340 -0.006 0.000 0.270 58 Q C -1.249 174.898 176.000 0.245 0.000 1.043 58 Q CA -0.704 55.201 55.803 0.171 0.000 0.794 58 Q CB 2.287 31.243 28.738 0.364 0.000 1.281 58 Q HN 0.599 nan 8.270 nan 0.000 0.446 59 R N 1.027 121.680 120.500 0.256 0.000 2.548 59 R HA 0.733 5.070 4.340 -0.006 0.000 0.280 59 R C -1.601 174.865 176.300 0.277 0.000 1.061 59 R CA -0.845 55.324 56.100 0.114 0.000 0.915 59 R CB 1.276 31.557 30.300 -0.032 0.000 1.210 59 R HN 0.714 nan 8.270 nan 0.000 0.442 60 W N 1.031 122.350 121.300 0.031 0.000 3.039 60 W HA 0.681 5.337 4.660 -0.007 0.000 0.354 60 W C -1.668 174.846 176.519 -0.008 0.000 1.206 60 W CA -1.234 56.131 57.345 0.033 0.000 1.134 60 W CB 1.480 31.002 29.460 0.103 0.000 1.493 60 W HN 0.527 nan 8.180 nan 0.000 0.591 61 K N 1.641 122.137 120.400 0.159 0.000 2.482 61 K HA 0.624 4.941 4.320 -0.006 0.000 0.251 61 K C -1.846 174.778 176.600 0.040 0.000 0.936 61 K CA -0.655 55.625 56.287 -0.011 0.000 0.791 61 K CB 1.646 34.123 32.500 -0.039 0.000 1.213 61 K HN 0.711 nan 8.250 nan 0.000 0.428 62 L N 3.588 124.788 121.223 -0.038 0.000 2.410 62 L HA 0.353 4.689 4.340 -0.006 0.000 0.270 62 L C 0.773 177.595 176.870 -0.079 0.000 0.983 62 L CA -1.032 53.759 54.840 -0.081 0.000 0.822 62 L CB 1.773 43.714 42.059 -0.196 0.000 1.285 62 L HN 0.629 nan 8.230 nan 0.000 0.409 63 N N 0.722 119.388 118.700 -0.056 0.000 2.149 63 N HA -0.162 4.574 4.740 -0.006 0.000 0.188 63 N C 1.756 177.255 175.510 -0.017 0.000 1.019 63 N CA 1.695 54.726 53.050 -0.031 0.000 0.857 63 N CB -0.101 38.381 38.487 -0.010 0.000 0.997 63 N HN 0.744 nan 8.380 nan 0.000 0.426 64 S N -0.059 115.621 115.700 -0.032 0.000 2.537 64 S HA 0.006 4.473 4.470 -0.006 0.000 0.240 64 S C 1.550 176.142 174.600 -0.014 0.000 0.981 64 S CA 0.542 58.734 58.200 -0.014 0.000 0.948 64 S CB -0.287 62.910 63.200 -0.004 0.000 0.759 64 S HN 0.274 nan 8.310 nan 0.000 0.531 65 L N -0.026 121.193 121.223 -0.007 0.000 2.808 65 L HA 0.409 4.746 4.340 -0.006 0.000 0.246 65 L C 0.465 177.435 176.870 0.166 0.000 1.153 65 L CA -0.193 54.686 54.840 0.065 0.000 0.956 65 L CB -0.052 42.032 42.059 0.042 0.000 1.270 65 L HN 0.272 nan 8.230 nan 0.000 0.528 66 M N 0.298 119.946 119.600 0.080 0.000 2.241 66 M HA 0.222 4.698 4.480 -0.006 0.000 0.335 66 M C -0.659 175.787 176.300 0.243 0.000 1.122 66 M CA 0.226 55.548 55.300 0.037 0.000 1.164 66 M CB 0.729 33.313 32.600 -0.027 0.000 1.459 66 M HN 0.125 nan 8.290 nan 0.000 0.461 67 W N 0.656 121.990 121.300 0.057 0.000 3.074 67 W HA 0.530 5.187 4.660 -0.006 0.000 0.332 67 W C -1.982 174.629 176.519 0.153 0.000 1.253 67 W CA -1.067 56.332 57.345 0.090 0.000 1.180 67 W CB 0.479 29.933 29.460 -0.010 0.000 1.445 67 W HN 0.452 nan 8.180 nan 0.000 0.573 68 D N 2.147 122.783 120.400 0.393 0.000 2.313 68 D HA 0.390 5.027 4.640 -0.006 0.000 0.239 68 D C -1.545 175.008 176.300 0.422 0.000 1.142 68 D CA -2.445 51.698 54.000 0.239 0.000 0.847 68 D CB 2.084 42.990 40.800 0.177 0.000 1.082 68 D HN 0.070 nan 8.370 nan 0.000 0.480 69 P HA -0.085 nan 4.420 nan 0.000 0.220 69 P C 0.987 178.424 177.300 0.228 0.000 1.148 69 P CA 0.775 64.042 63.100 0.280 0.000 0.803 69 P CB 0.215 31.880 31.700 -0.059 0.000 0.782 70 N N -0.433 118.342 118.700 0.126 0.000 2.244 70 N HA -0.126 4.611 4.740 -0.006 0.000 0.183 70 N C 1.253 176.787 175.510 0.040 0.000 1.016 70 N CA 0.858 53.950 53.050 0.070 0.000 0.866 70 N CB -0.074 38.432 38.487 0.032 0.000 0.980 70 N HN 0.202 nan 8.380 nan 0.000 0.430 71 E N -0.171 120.043 120.200 0.022 0.000 2.482 71 E HA -0.078 4.268 4.350 -0.006 0.000 0.196 71 E C -0.072 176.218 176.600 -0.517 0.000 1.047 71 E CA 0.648 56.904 56.400 -0.240 0.000 0.869 71 E CB 0.051 29.560 29.700 -0.318 0.000 0.836 71 E HN 0.517 nan 8.360 nan 0.000 0.520 72 Y N -0.439 119.900 120.300 0.065 0.000 2.666 72 Y HA 0.337 4.884 4.550 -0.005 0.000 0.264 72 Y C 1.031 176.952 175.900 0.034 0.000 1.054 72 Y CA -0.280 57.823 58.100 0.005 0.000 1.121 72 Y CB 0.971 39.387 38.460 -0.074 0.000 1.190 72 Y HN 0.006 nan 8.280 nan 0.000 0.587 73 G N 1.556 110.444 108.800 0.147 0.000 2.323 73 G HA2 -0.388 3.568 3.960 -0.006 0.000 0.292 73 G HA3 -0.388 3.568 3.960 -0.006 0.000 0.292 73 G C 0.491 175.478 174.900 0.145 0.000 1.040 73 G CA 0.714 45.906 45.100 0.154 0.000 0.942 73 G HN 0.591 nan 8.290 nan 0.000 0.506 74 N N -2.402 116.386 118.700 0.146 0.000 2.863 74 N HA -0.194 4.542 4.740 -0.006 0.000 0.245 74 N C 0.766 176.371 175.510 0.157 0.000 1.001 74 N CA 1.486 54.607 53.050 0.119 0.000 0.901 74 N CB -1.370 37.162 38.487 0.075 0.000 1.124 74 N HN 0.830 nan 8.380 nan 0.000 0.582 75 I N 1.385 122.092 120.570 0.228 0.000 2.741 75 I HA -0.083 4.084 4.170 -0.006 0.000 0.288 75 I C 1.854 178.245 176.117 0.457 0.000 1.192 75 I CA 1.005 62.476 61.300 0.285 0.000 1.426 75 I CB 0.562 38.691 38.000 0.215 0.000 1.367 75 I HN 0.219 nan 8.210 nan 0.000 0.563 76 T N 0.240 115.008 114.554 0.357 0.000 2.990 76 T HA 0.212 4.559 4.350 -0.006 0.000 0.249 76 T C -0.124 174.842 174.700 0.442 0.000 1.039 76 T CA -0.082 62.202 62.100 0.307 0.000 1.036 76 T CB -0.075 68.888 68.868 0.159 0.000 0.994 76 T HN 0.718 nan 8.240 nan 0.000 0.489 77 D N 0.625 121.314 120.400 0.482 0.000 2.648 77 D HA 0.534 5.171 4.640 -0.006 0.000 0.244 77 D C -1.002 175.517 176.300 0.364 0.000 1.244 77 D CA -1.083 53.153 54.000 0.392 0.000 0.772 77 D CB 0.696 41.575 40.800 0.131 0.000 1.379 77 D HN 0.315 nan 8.370 nan 0.000 0.428 78 F N -2.235 117.826 119.950 0.185 0.000 2.643 78 F HA 0.836 5.358 4.527 -0.007 0.000 0.314 78 F C -0.987 174.850 175.800 0.062 0.000 1.096 78 F CA -1.262 56.781 58.000 0.071 0.000 0.953 78 F CB 1.384 40.374 39.000 -0.017 0.000 1.345 78 F HN 0.099 nan 8.300 nan 0.000 0.468 79 R N 0.893 121.540 120.500 0.245 0.000 2.540 79 R HA 0.741 5.078 4.340 -0.006 0.000 0.287 79 R C -0.865 175.580 176.300 0.240 0.000 0.980 79 R CA -0.807 55.372 56.100 0.131 0.000 0.966 79 R CB 1.216 31.567 30.300 0.086 0.000 1.106 79 R HN 0.937 nan 8.270 nan 0.000 0.480 80 T N -0.678 113.960 114.554 0.140 0.000 2.932 80 T HA 0.199 4.546 4.350 -0.006 0.000 0.318 80 T C -0.821 173.900 174.700 0.034 0.000 1.265 80 T CA -0.467 61.713 62.100 0.132 0.000 1.036 80 T CB 1.272 70.290 68.868 0.251 0.000 1.209 80 T HN 0.566 nan 8.240 nan 0.000 0.484 81 S N 2.435 118.131 115.700 -0.006 0.000 2.546 81 S HA 0.328 4.795 4.470 -0.006 0.000 0.290 81 S C 1.754 176.311 174.600 -0.073 0.000 1.290 81 S CA 0.290 58.472 58.200 -0.030 0.000 1.069 81 S CB 0.207 63.380 63.200 -0.046 0.000 0.846 81 S HN 0.989 nan 8.310 nan 0.000 0.495 82 A N 4.883 127.649 122.820 -0.090 0.000 2.076 82 A HA 0.085 4.402 4.320 -0.006 0.000 0.220 82 A C 2.325 179.809 177.584 -0.167 0.000 1.160 82 A CA 1.735 53.637 52.037 -0.225 0.000 0.653 82 A CB -1.187 17.586 19.000 -0.378 0.000 0.801 82 A HN 1.336 nan 8.150 nan 0.000 0.455 83 A N -0.373 122.384 122.820 -0.106 0.000 2.066 83 A HA -0.053 4.264 4.320 -0.006 0.000 0.218 83 A C 1.362 178.892 177.584 -0.090 0.000 1.157 83 A CA 1.454 53.441 52.037 -0.082 0.000 0.670 83 A CB -0.272 18.694 19.000 -0.057 0.000 0.804 83 A HN 0.410 nan 8.150 nan 0.000 0.453 84 D N -0.327 119.986 120.400 -0.144 0.000 2.340 84 D HA 0.169 4.806 4.640 -0.006 0.000 0.220 84 D C 0.612 176.783 176.300 -0.214 0.000 1.039 84 D CA 0.449 54.293 54.000 -0.260 0.000 0.866 84 D CB 0.031 40.556 40.800 -0.459 0.000 0.913 84 D HN 0.722 nan 8.370 nan 0.000 0.523 85 I N -4.556 115.995 120.570 -0.031 0.000 2.934 85 I HA 0.492 4.658 4.170 -0.006 0.000 0.306 85 I C -0.733 175.518 176.117 0.224 0.000 1.110 85 I CA -1.558 59.851 61.300 0.182 0.000 1.019 85 I CB 1.813 39.958 38.000 0.242 0.000 1.227 85 I HN -0.252 nan 8.210 nan 0.000 0.434 86 W N 4.531 125.949 121.300 0.197 0.000 2.210 86 W HA 0.501 5.161 4.660 -0.000 0.000 0.330 86 W C -0.322 176.251 176.519 0.090 0.000 1.334 86 W CA 0.691 58.142 57.345 0.176 0.000 1.227 86 W CB 0.892 30.568 29.460 0.359 0.000 1.178 86 W HN 0.765 nan 8.180 nan 0.000 0.560 87 T N 5.146 119.154 114.554 -0.909 0.000 2.900 87 T HA 0.557 4.904 4.350 -0.006 0.000 0.295 87 T C -2.582 171.058 174.700 -1.767 0.000 1.044 87 T CA -2.137 59.299 62.100 -1.108 0.000 0.995 87 T CB 1.714 70.234 68.868 -0.580 0.000 1.072 87 T HN 0.315 nan 8.240 nan 0.000 0.473 88 P HA 0.229 nan 4.420 nan 0.000 0.274 88 P C -0.323 176.748 177.300 -0.382 0.000 1.231 88 P CA -0.218 62.324 63.100 -0.929 0.000 0.790 88 P CB 0.601 31.998 31.700 -0.504 0.000 0.951 89 D N 1.708 122.052 120.400 -0.093 0.000 3.060 89 D HA 0.051 4.688 4.640 -0.006 0.000 0.245 89 D C 0.243 176.643 176.300 0.168 0.000 1.274 89 D CA -0.329 53.708 54.000 0.062 0.000 0.864 89 D CB -0.544 40.369 40.800 0.188 0.000 1.073 89 D HN 0.066 nan 8.370 nan 0.000 0.473 90 I N 1.408 122.053 120.570 0.126 0.000 2.668 90 I HA 0.070 4.237 4.170 -0.006 0.000 0.285 90 I C 0.507 176.776 176.117 0.254 0.000 1.168 90 I CA 0.376 61.796 61.300 0.200 0.000 1.424 90 I CB -0.117 37.971 38.000 0.147 0.000 1.377 90 I HN -0.005 nan 8.210 nan 0.000 0.560 91 T N 4.955 119.697 114.554 0.314 0.000 2.893 91 T HA 0.621 4.968 4.350 -0.006 0.000 0.293 91 T C 0.019 174.826 174.700 0.178 0.000 1.027 91 T CA -0.658 61.609 62.100 0.279 0.000 0.988 91 T CB 2.010 71.068 68.868 0.316 0.000 1.043 91 T HN 0.692 nan 8.240 nan 0.000 0.461 92 A N 1.526 124.360 122.820 0.023 0.000 2.440 92 A HA 0.430 4.747 4.320 -0.006 0.000 0.251 92 A C 0.144 177.719 177.584 -0.015 0.000 1.089 92 A CA -0.085 51.687 52.037 -0.441 0.000 0.779 92 A CB -0.105 18.637 19.000 -0.429 0.000 1.022 92 A HN 0.892 nan 8.150 nan 0.000 0.492 93 Y N 1.275 121.480 120.300 -0.158 0.000 2.523 93 Y HA 0.062 4.607 4.550 -0.008 0.000 0.279 93 Y C 1.727 177.650 175.900 0.038 0.000 1.139 93 Y CA 0.645 58.777 58.100 0.053 0.000 1.296 93 Y CB 0.026 38.519 38.460 0.055 0.000 1.045 93 Y HN 0.732 nan 8.280 nan 0.000 0.538 94 S N -1.658 114.111 115.700 0.115 0.000 2.977 94 S HA 0.192 4.659 4.470 -0.006 0.000 0.250 94 S C 0.217 174.888 174.600 0.119 0.000 1.005 94 S CA -0.479 57.790 58.200 0.115 0.000 1.081 94 S CB -0.562 62.714 63.200 0.126 0.000 1.018 94 S HN 0.142 nan 8.310 nan 0.000 0.539 95 S N 1.543 117.291 115.700 0.080 0.000 2.579 95 S HA 0.329 4.795 4.470 -0.006 0.000 0.275 95 S C 1.006 175.648 174.600 0.070 0.000 1.345 95 S CA 0.420 58.679 58.200 0.098 0.000 1.031 95 S CB 0.838 64.073 63.200 0.059 0.000 0.892 95 S HN 0.652 nan 8.310 nan 0.000 0.529 96 T N -0.638 113.956 114.554 0.065 0.000 3.044 96 T HA 0.403 4.749 4.350 -0.006 0.000 0.260 96 T C 0.409 175.121 174.700 0.020 0.000 1.019 96 T CA -0.532 61.588 62.100 0.032 0.000 0.921 96 T CB -0.197 68.681 68.868 0.018 0.000 1.053 96 T HN 0.691 nan 8.240 nan 0.000 0.533 97 R N 0.946 121.463 120.500 0.027 0.000 2.680 97 R HA 0.500 4.836 4.340 -0.006 0.000 0.269 97 R C -3.220 173.090 176.300 0.017 0.000 1.026 97 R CA -1.937 54.173 56.100 0.017 0.000 0.889 97 R CB 1.412 31.725 30.300 0.022 0.000 1.241 97 R HN 0.046 nan 8.270 nan 0.000 0.463 98 P HA 0.027 nan 4.420 nan 0.000 0.268 98 P C -0.366 176.945 177.300 0.019 0.000 1.204 98 P CA -0.320 62.779 63.100 -0.002 0.000 0.768 98 P CB 0.463 32.155 31.700 -0.013 0.000 0.842 99 V N 3.660 123.594 119.914 0.033 0.000 2.901 99 V HA -0.063 4.054 4.120 -0.006 0.000 0.307 99 V C 0.738 176.844 176.094 0.021 0.000 1.084 99 V CA 0.458 62.788 62.300 0.050 0.000 1.184 99 V CB -0.319 31.555 31.823 0.085 0.000 0.941 99 V HN 0.507 nan 8.190 nan 0.000 0.493 100 Q N 2.452 122.256 119.800 0.006 0.000 2.333 100 Q HA 0.476 4.812 4.340 -0.006 0.000 0.265 100 Q C -1.011 174.971 176.000 -0.031 0.000 0.989 100 Q CA -0.654 55.144 55.803 -0.010 0.000 0.842 100 Q CB 2.191 30.922 28.738 -0.011 0.000 1.262 100 Q HN 0.613 nan 8.270 nan 0.000 0.451 101 V N 4.899 124.800 119.914 -0.023 0.000 2.488 101 V HA 0.061 4.177 4.120 -0.006 0.000 0.277 101 V C 0.929 176.998 176.094 -0.043 0.000 1.046 101 V CA 0.265 62.544 62.300 -0.035 0.000 0.986 101 V CB 0.718 32.536 31.823 -0.009 0.000 0.989 101 V HN 0.796 nan 8.190 nan 0.000 0.475 102 L N 3.586 124.772 121.223 -0.063 0.000 2.556 102 L HA 0.189 4.525 4.340 -0.006 0.000 0.226 102 L C 1.015 177.847 176.870 -0.063 0.000 1.089 102 L CA 0.247 55.054 54.840 -0.056 0.000 0.864 102 L CB 0.194 42.221 42.059 -0.053 0.000 1.067 102 L HN 0.761 nan 8.230 nan 0.000 0.477 103 S N -1.030 114.622 115.700 -0.081 0.000 2.607 103 S HA 0.660 5.126 4.470 -0.006 0.000 0.303 103 S C -2.689 171.881 174.600 -0.050 0.000 1.086 103 S CA -1.537 56.607 58.200 -0.094 0.000 0.995 103 S CB 1.315 64.415 63.200 -0.168 0.000 1.084 103 S HN -0.205 nan 8.310 nan 0.000 0.507 104 P HA 0.210 nan 4.420 nan 0.000 0.268 104 P C -0.728 176.600 177.300 0.047 0.000 1.204 104 P CA -0.177 62.923 63.100 0.001 0.000 0.768 104 P CB 0.231 31.928 31.700 -0.005 0.000 0.842 105 Q N 2.939 122.791 119.800 0.086 0.000 3.026 105 Q HA 0.276 4.612 4.340 -0.006 0.000 0.258 105 Q C -0.174 175.944 176.000 0.196 0.000 1.388 105 Q CA 0.307 56.231 55.803 0.201 0.000 1.000 105 Q CB -0.444 28.394 28.738 0.167 0.000 1.634 105 Q HN 0.499 nan 8.270 nan 0.000 0.571 106 I N 0.320 121.029 120.570 0.231 0.000 2.545 106 I HA 0.607 4.774 4.170 -0.006 0.000 0.292 106 I C -0.242 176.011 176.117 0.227 0.000 1.040 106 I CA -0.994 60.395 61.300 0.148 0.000 1.068 106 I CB 2.062 40.107 38.000 0.075 0.000 1.251 106 I HN 0.202 nan 8.210 nan 0.000 0.424 107 A N 5.410 128.299 122.820 0.115 0.000 2.322 107 A HA 0.904 5.220 4.320 -0.006 0.000 0.327 107 A C -0.900 176.668 177.584 -0.028 0.000 1.134 107 A CA -0.597 51.496 52.037 0.094 0.000 0.831 107 A CB 1.616 20.587 19.000 -0.049 0.000 1.288 107 A HN 0.419 nan 8.150 nan 0.000 0.472 108 V N 1.055 120.914 119.914 -0.092 0.000 2.409 108 V HA 0.452 4.568 4.120 -0.006 0.000 0.291 108 V C -0.548 175.374 176.094 -0.287 0.000 1.020 108 V CA -0.490 61.709 62.300 -0.168 0.000 0.848 108 V CB 1.330 33.089 31.823 -0.107 0.000 0.990 108 V HN 0.608 nan 8.190 nan 0.000 0.430 109 V N 3.889 123.526 119.914 -0.461 0.000 2.398 109 V HA 0.496 4.613 4.120 -0.006 0.000 0.286 109 V C 0.380 176.305 176.094 -0.282 0.000 1.026 109 V CA -0.229 61.787 62.300 -0.474 0.000 0.868 109 V CB 1.820 33.223 31.823 -0.700 0.000 0.982 109 V HN 0.926 nan 8.190 nan 0.000 0.443 110 T N 2.532 116.946 114.554 -0.233 0.000 2.929 110 T HA 0.283 4.629 4.350 -0.006 0.000 0.284 110 T C 1.188 175.518 174.700 -0.615 0.000 1.014 110 T CA -0.046 61.897 62.100 -0.261 0.000 1.051 110 T CB 1.071 69.765 68.868 -0.291 0.000 1.028 110 T HN 1.005 nan 8.240 nan 0.000 0.485 111 H N 0.798 119.246 119.070 -1.037 0.000 2.489 111 H HA -0.099 4.454 4.556 -0.006 0.000 0.295 111 H C 1.365 176.150 175.328 -0.905 0.000 1.082 111 H CA 1.882 56.827 56.048 -1.838 0.000 1.295 111 H CB -0.168 28.651 29.762 -1.571 0.000 1.380 111 H HN 0.552 nan 8.280 nan 0.000 0.548 112 D N -0.322 119.470 120.400 -1.014 0.000 2.363 112 D HA 0.047 4.683 4.640 -0.006 0.000 0.226 112 D C 1.757 177.842 176.300 -0.359 0.000 1.020 112 D CA 0.643 54.286 54.000 -0.595 0.000 0.892 112 D CB -0.496 39.979 40.800 -0.541 0.000 0.900 112 D HN 0.684 nan 8.370 nan 0.000 0.531 113 G N 0.053 108.644 108.800 -0.348 0.000 2.176 113 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.253 113 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.253 113 G C 0.346 175.109 174.900 -0.229 0.000 0.979 113 G CA 0.348 45.328 45.100 -0.199 0.000 0.641 113 G HN 0.785 nan 8.290 nan 0.000 0.530 114 S N -0.681 114.844 115.700 -0.291 0.000 2.584 114 S HA 0.728 5.195 4.470 -0.006 0.000 0.273 114 S C -0.044 174.310 174.600 -0.409 0.000 1.311 114 S CA -0.258 57.748 58.200 -0.323 0.000 1.034 114 S CB 2.738 65.777 63.200 -0.268 0.000 0.939 114 S HN 1.054 nan 8.310 nan 0.000 0.513 115 V N 3.612 123.155 119.914 -0.617 0.000 2.540 115 V HA 0.467 4.583 4.120 -0.006 0.000 0.302 115 V C -0.392 175.303 176.094 -0.665 0.000 1.035 115 V CA -0.696 61.152 62.300 -0.753 0.000 0.873 115 V CB 1.792 32.828 31.823 -1.312 0.000 0.992 115 V HN 0.893 nan 8.190 nan 0.000 0.428 116 M N 5.102 124.471 119.600 -0.385 0.000 2.227 116 M HA 0.557 5.033 4.480 -0.006 0.000 0.335 116 M C -1.552 174.730 176.300 -0.030 0.000 1.053 116 M CA -0.356 54.824 55.300 -0.199 0.000 0.973 116 M CB 1.372 33.891 32.600 -0.136 0.000 1.623 116 M HN 0.666 nan 8.290 nan 0.000 0.434 117 F N 6.150 126.016 119.950 -0.139 0.000 2.617 117 F HA 0.553 5.073 4.527 -0.010 0.000 0.325 117 F C -1.351 174.446 175.800 -0.004 0.000 1.179 117 F CA -1.043 56.940 58.000 -0.028 0.000 0.965 117 F CB 0.980 40.053 39.000 0.122 0.000 1.232 117 F HN 0.474 nan 8.300 nan 0.000 0.461 118 I N 8.222 128.534 120.570 -0.431 0.000 2.782 118 I HA 0.251 4.418 4.170 -0.006 0.000 0.279 118 I C -2.508 173.304 176.117 -0.509 0.000 1.247 118 I CA -1.570 59.492 61.300 -0.398 0.000 1.062 118 I CB 0.992 38.864 38.000 -0.212 0.000 1.421 118 I HN 0.290 nan 8.210 nan 0.000 0.558 119 P HA 0.232 nan 4.420 nan 0.000 0.276 119 P C -0.213 176.947 177.300 -0.233 0.000 1.235 119 P CA -0.084 62.738 63.100 -0.464 0.000 0.772 119 P CB 1.512 32.930 31.700 -0.470 0.000 0.871 120 A N 4.158 126.859 122.820 -0.197 0.000 2.366 120 A HA 0.369 4.686 4.320 -0.006 0.000 0.272 120 A C 0.066 177.561 177.584 -0.148 0.000 1.135 120 A CA -0.187 51.808 52.037 -0.069 0.000 0.804 120 A CB 0.185 19.149 19.000 -0.060 0.000 1.064 120 A HN 0.590 nan 8.150 nan 0.000 0.499 121 Q N 0.785 120.403 119.800 -0.302 0.000 2.389 121 Q HA 0.440 4.777 4.340 -0.006 0.000 0.277 121 Q C -0.783 174.973 176.000 -0.405 0.000 1.082 121 Q CA -0.786 54.798 55.803 -0.364 0.000 0.810 121 Q CB 2.899 31.390 28.738 -0.411 0.000 1.374 121 Q HN 0.784 nan 8.270 nan 0.000 0.422 122 R N 1.911 122.298 120.500 -0.188 0.000 2.346 122 R HA 0.566 4.902 4.340 -0.006 0.000 0.311 122 R C -1.619 174.682 176.300 0.001 0.000 0.983 122 R CA -0.595 55.448 56.100 -0.094 0.000 0.880 122 R CB 0.833 31.113 30.300 -0.035 0.000 1.100 122 R HN 0.524 nan 8.270 nan 0.000 0.453 123 L N 2.486 123.779 121.223 0.117 0.000 2.409 123 L HA 0.413 4.749 4.340 -0.006 0.000 0.272 123 L C -1.246 175.782 176.870 0.263 0.000 0.980 123 L CA -0.020 54.961 54.840 0.234 0.000 0.826 123 L CB 2.418 44.731 42.059 0.424 0.000 1.268 123 L HN 0.495 nan 8.230 nan 0.000 0.407 124 S N 5.245 121.061 115.700 0.194 0.000 2.438 124 S HA 0.749 5.216 4.470 -0.006 0.000 0.293 124 S C -0.780 173.949 174.600 0.216 0.000 1.141 124 S CA -0.328 57.962 58.200 0.150 0.000 1.080 124 S CB 0.250 63.486 63.200 0.060 0.000 0.978 124 S HN 0.498 nan 8.310 nan 0.000 0.479 125 F N 0.269 120.218 119.950 -0.002 0.000 2.629 125 F HA 0.680 5.202 4.527 -0.009 0.000 0.316 125 F C -0.768 175.023 175.800 -0.016 0.000 1.081 125 F CA -1.666 56.322 58.000 -0.019 0.000 0.954 125 F CB 0.970 39.941 39.000 -0.049 0.000 1.337 125 F HN 0.252 nan 8.300 nan 0.000 0.474 126 M N 3.201 122.804 119.600 0.005 0.000 2.251 126 M HA 0.335 4.812 4.480 -0.006 0.000 0.346 126 M C -0.772 175.426 176.300 -0.170 0.000 1.499 126 M CA 0.057 55.310 55.300 -0.077 0.000 1.128 126 M CB 0.318 32.936 32.600 0.030 0.000 1.809 126 M HN 0.717 nan 8.290 nan 0.000 0.464 127 c N 3.888 122.331 118.600 -0.261 0.000 2.832 127 c HA 0.351 4.917 4.570 -0.006 0.000 0.383 127 c C -1.239 172.785 174.090 -0.111 0.000 1.046 127 c CA -0.942 55.256 56.329 -0.217 0.000 1.242 127 c CB 1.348 43.560 42.510 -0.497 0.000 1.693 127 c HN 0.873 nan 8.230 nan 0.000 0.497 128 D N 6.692 127.068 120.400 -0.040 0.000 2.347 128 D HA 0.418 5.055 4.640 -0.006 0.000 0.235 128 D C -1.447 174.839 176.300 -0.024 0.000 1.149 128 D CA -1.776 52.207 54.000 -0.029 0.000 0.850 128 D CB 1.532 42.321 40.800 -0.020 0.000 1.061 128 D HN 0.530 nan 8.370 nan 0.000 0.487 129 P HA 0.087 nan 4.420 nan 0.000 0.257 129 P C -0.169 177.074 177.300 -0.094 0.000 1.325 129 P CA -0.269 62.800 63.100 -0.052 0.000 0.850 129 P CB -0.079 31.628 31.700 0.012 0.000 1.324 130 T N 0.766 115.281 114.554 -0.065 0.000 2.866 130 T HA 0.301 4.647 4.350 -0.006 0.000 0.293 130 T C 1.525 176.168 174.700 -0.095 0.000 1.005 130 T CA 1.608 63.672 62.100 -0.060 0.000 1.162 130 T CB -0.112 68.732 68.868 -0.040 0.000 0.968 130 T HN 0.392 nan 8.240 nan 0.000 0.530 131 G N 2.154 110.901 108.800 -0.088 0.000 2.232 131 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.226 131 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.226 131 G C 1.120 175.933 174.900 -0.144 0.000 0.996 131 G CA 0.155 45.192 45.100 -0.106 0.000 0.626 131 G HN 0.672 nan 8.290 nan 0.000 0.509 132 V N 2.415 122.222 119.914 -0.179 0.000 2.546 132 V HA -0.062 4.055 4.120 -0.006 0.000 0.254 132 V C 1.871 177.941 176.094 -0.040 0.000 1.076 132 V CA 2.878 65.067 62.300 -0.184 0.000 1.087 132 V CB -0.225 31.530 31.823 -0.114 0.000 0.674 132 V HN 0.714 nan 8.190 nan 0.000 0.470 133 D N -0.070 120.317 120.400 -0.021 0.000 2.881 133 D HA 0.147 4.784 4.640 -0.006 0.000 0.240 133 D C 0.247 176.537 176.300 -0.018 0.000 1.249 133 D CA 0.590 54.589 54.000 -0.002 0.000 0.839 133 D CB -0.006 40.799 40.800 0.008 0.000 1.042 133 D HN 0.556 nan 8.370 nan 0.000 0.475 134 S N -2.017 113.663 115.700 -0.033 0.000 2.651 134 S HA 0.302 4.768 4.470 -0.006 0.000 0.279 134 S C 0.782 175.363 174.600 -0.032 0.000 1.148 134 S CA -0.811 57.369 58.200 -0.033 0.000 0.837 134 S CB 2.383 65.557 63.200 -0.043 0.000 1.138 134 S HN -0.016 nan 8.310 nan 0.000 0.478 135 E N 0.571 120.756 120.200 -0.026 0.000 2.051 135 E HA -0.165 4.182 4.350 -0.006 0.000 0.192 135 E C 1.352 177.935 176.600 -0.028 0.000 0.991 135 E CA 1.414 57.801 56.400 -0.021 0.000 0.799 135 E CB -0.188 29.503 29.700 -0.016 0.000 0.748 135 E HN 0.806 nan 8.360 nan 0.000 0.449 136 E N -0.455 119.724 120.200 -0.035 0.000 2.427 136 E HA 0.043 4.390 4.350 -0.006 0.000 0.196 136 E C 0.745 177.304 176.600 -0.070 0.000 1.028 136 E CA 0.246 56.621 56.400 -0.042 0.000 0.864 136 E CB 0.192 29.870 29.700 -0.036 0.000 0.813 136 E HN 0.429 nan 8.360 nan 0.000 0.514 137 G N 0.656 109.400 108.800 -0.093 0.000 2.598 137 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.244 137 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.244 137 G C -0.240 174.511 174.900 -0.248 0.000 1.302 137 G CA -0.457 44.539 45.100 -0.173 0.000 0.903 137 G HN 0.464 nan 8.290 nan 0.000 0.575 138 A N -1.302 121.230 122.820 -0.479 0.000 2.337 138 A HA 0.901 5.217 4.320 -0.006 0.000 0.331 138 A C 0.139 177.510 177.584 -0.354 0.000 1.137 138 A CA 0.650 52.403 52.037 -0.474 0.000 0.807 138 A CB 1.648 20.241 19.000 -0.678 0.000 1.250 138 A HN 1.545 nan 8.150 nan 0.000 0.468 139 T N 0.777 115.261 114.554 -0.116 0.000 2.812 139 T HA 0.552 4.899 4.350 -0.006 0.000 0.282 139 T C -0.754 174.027 174.700 0.134 0.000 0.990 139 T CA -0.180 61.946 62.100 0.043 0.000 0.960 139 T CB 0.594 69.475 68.868 0.021 0.000 0.948 139 T HN 0.731 nan 8.240 nan 0.000 0.438 140 c N 2.184 120.941 118.600 0.262 0.000 2.971 140 c HA 1.021 5.588 4.570 -0.006 0.000 0.310 140 c C -0.253 173.976 174.090 0.233 0.000 1.285 140 c CA -0.594 55.896 56.329 0.268 0.000 1.593 140 c CB 1.459 44.178 42.510 0.348 0.000 2.076 140 c HN 1.082 nan 8.230 nan 0.000 0.472 141 A N 0.478 123.442 122.820 0.241 0.000 2.574 141 A HA 0.860 5.176 4.320 -0.006 0.000 0.297 141 A C -1.629 175.973 177.584 0.029 0.000 1.062 141 A CA -0.438 51.648 52.037 0.082 0.000 0.686 141 A CB 1.603 20.631 19.000 0.048 0.000 1.285 141 A HN 1.557 nan 8.150 nan 0.000 0.403 142 V N 1.845 121.626 119.914 -0.221 0.000 2.711 142 V HA 0.559 4.676 4.120 -0.006 0.000 0.304 142 V C -1.092 174.754 176.094 -0.412 0.000 1.097 142 V CA -0.673 61.397 62.300 -0.384 0.000 0.906 142 V CB 1.881 33.183 31.823 -0.869 0.000 1.015 142 V HN 0.930 nan 8.190 nan 0.000 0.427 143 K N 5.515 125.711 120.400 -0.340 0.000 2.143 143 K HA 0.636 4.952 4.320 -0.006 0.000 0.272 143 K C -1.422 174.751 176.600 -0.711 0.000 1.001 143 K CA -0.066 56.032 56.287 -0.315 0.000 0.915 143 K CB 1.357 33.800 32.500 -0.095 0.000 1.047 143 K HN 0.557 nan 8.250 nan 0.000 0.458 144 F N 0.467 120.178 119.950 -0.398 0.000 2.507 144 F HA 0.602 5.123 4.527 -0.009 0.000 0.325 144 F C 0.667 176.235 175.800 -0.387 0.000 1.116 144 F CA -0.389 57.390 58.000 -0.367 0.000 0.930 144 F CB 2.435 41.428 39.000 -0.012 0.000 1.146 144 F HN 0.624 nan 8.300 nan 0.000 0.447 145 G N 0.426 109.085 108.800 -0.235 0.000 2.608 145 G HA2 0.397 4.354 3.960 -0.006 0.000 0.291 145 G HA3 0.397 4.354 3.960 -0.006 0.000 0.291 145 G C -1.595 173.512 174.900 0.345 0.000 1.425 145 G CA -0.887 44.268 45.100 0.091 0.000 0.787 145 G HN 0.553 nan 8.290 nan 0.000 0.484 146 S N -0.510 115.416 115.700 0.377 0.000 2.562 146 S HA 0.112 4.578 4.470 -0.006 0.000 0.281 146 S C 0.940 175.853 174.600 0.523 0.000 1.333 146 S CA -0.211 58.242 58.200 0.422 0.000 1.052 146 S CB 0.271 63.709 63.200 0.397 0.000 0.884 146 S HN 0.553 nan 8.310 nan 0.000 0.506 147 W N 4.458 125.921 121.300 0.272 0.000 2.453 147 W HA -0.005 4.659 4.660 0.006 0.000 0.289 147 W C 1.304 177.887 176.519 0.106 0.000 1.215 147 W CA 1.432 58.885 57.345 0.180 0.000 1.297 147 W CB 0.052 29.582 29.460 0.117 0.000 1.113 147 W HN 0.710 nan 8.180 nan 0.000 0.551 148 V N -3.297 116.727 119.914 0.183 0.000 3.604 148 V HA 0.263 4.379 4.120 -0.006 0.000 0.277 148 V C -0.495 175.566 176.094 -0.055 0.000 1.399 148 V CA -0.100 62.180 62.300 -0.034 0.000 1.034 148 V CB -0.830 30.926 31.823 -0.112 0.000 0.824 148 V HN -0.052 nan 8.190 nan 0.000 0.439 149 Y N 2.313 122.723 120.300 0.183 0.000 2.360 149 Y HA 0.720 5.266 4.550 -0.007 0.000 0.337 149 Y C 0.976 176.897 175.900 0.035 0.000 1.039 149 Y CA -0.179 57.997 58.100 0.126 0.000 1.109 149 Y CB 1.838 40.381 38.460 0.137 0.000 1.201 149 Y HN 0.277 nan 8.280 nan 0.000 0.458 150 S N 0.446 116.144 115.700 -0.004 0.000 2.681 150 S HA 0.349 4.816 4.470 -0.006 0.000 0.270 150 S C 1.423 175.879 174.600 -0.240 0.000 1.209 150 S CA -0.235 57.625 58.200 -0.568 0.000 0.988 150 S CB 1.131 63.819 63.200 -0.853 0.000 1.006 150 S HN 0.926 nan 8.310 nan 0.000 0.558 151 G N -0.165 108.423 108.800 -0.353 0.000 2.498 151 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.219 151 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.219 151 G C 0.739 175.665 174.900 0.042 0.000 1.119 151 G CA 0.253 45.268 45.100 -0.142 0.000 0.766 151 G HN 0.611 nan 8.290 nan 0.000 0.552 152 F N 0.843 120.740 119.950 -0.088 0.000 2.407 152 F HA 0.156 4.680 4.527 -0.006 0.000 0.299 152 F C 2.339 178.123 175.800 -0.028 0.000 1.097 152 F CA 0.553 58.528 58.000 -0.043 0.000 1.422 152 F CB -0.046 38.936 39.000 -0.031 0.000 1.067 152 F HN 0.224 nan 8.300 nan 0.000 0.539 153 E N -0.516 119.777 120.200 0.155 0.000 2.175 153 E HA 0.230 4.576 4.350 -0.006 0.000 0.195 153 E C 0.289 176.861 176.600 -0.047 0.000 0.934 153 E CA 0.484 56.920 56.400 0.059 0.000 0.870 153 E CB 0.531 30.317 29.700 0.145 0.000 0.838 153 E HN 0.087 nan 8.360 nan 0.000 0.474 154 I N 1.991 122.550 120.570 -0.018 0.000 2.390 154 I HA 0.219 4.386 4.170 -0.006 0.000 0.283 154 I C -0.839 175.301 176.117 0.038 0.000 1.016 154 I CA -0.840 60.450 61.300 -0.016 0.000 1.151 154 I CB 1.351 39.345 38.000 -0.009 0.000 1.293 154 I HN -0.026 nan 8.210 nan 0.000 0.458 155 D N 5.954 126.381 120.400 0.045 0.000 2.255 155 D HA 0.472 5.109 4.640 -0.006 0.000 0.249 155 D C -1.085 175.252 176.300 0.061 0.000 1.078 155 D CA -0.055 53.977 54.000 0.054 0.000 0.896 155 D CB 1.436 42.272 40.800 0.061 0.000 1.194 155 D HN 0.152 nan 8.370 nan 0.000 0.429 156 L N 2.964 124.222 121.223 0.059 0.000 2.346 156 L HA 0.569 4.905 4.340 -0.006 0.000 0.274 156 L C -0.508 176.393 176.870 0.052 0.000 1.007 156 L CA -0.468 54.410 54.840 0.063 0.000 0.818 156 L CB 1.545 43.649 42.059 0.075 0.000 1.284 156 L HN 0.438 nan 8.230 nan 0.000 0.424 157 K N 0.673 121.100 120.400 0.046 0.000 2.532 157 K HA 0.766 5.082 4.320 -0.006 0.000 0.265 157 K C -1.315 175.299 176.600 0.023 0.000 0.948 157 K CA -0.544 55.764 56.287 0.036 0.000 0.842 157 K CB 1.956 34.478 32.500 0.036 0.000 1.392 157 K HN 0.696 nan 8.250 nan 0.000 0.436 158 T N -1.241 113.325 114.554 0.020 0.000 2.908 158 T HA 0.325 4.672 4.350 -0.006 0.000 0.290 158 T C 0.088 174.793 174.700 0.008 0.000 1.034 158 T CA -0.748 61.358 62.100 0.010 0.000 1.010 158 T CB 1.437 70.319 68.868 0.022 0.000 1.068 158 T HN 0.463 nan 8.240 nan 0.000 0.481 159 D N 0.655 121.055 120.400 0.000 0.000 2.234 159 D HA 0.107 4.743 4.640 -0.006 0.000 0.205 159 D C 0.845 177.149 176.300 0.006 0.000 0.962 159 D CA 1.181 55.182 54.000 0.001 0.000 0.855 159 D CB 0.454 41.251 40.800 -0.005 0.000 0.951 159 D HN 0.725 nan 8.370 nan 0.000 0.500 160 T N -0.446 114.113 114.554 0.009 0.000 2.853 160 T HA 0.124 4.470 4.350 -0.006 0.000 0.311 160 T C -0.698 174.014 174.700 0.020 0.000 1.307 160 T CA -0.713 61.395 62.100 0.013 0.000 1.019 160 T CB 1.903 70.778 68.868 0.011 0.000 1.264 160 T HN -0.133 nan 8.240 nan 0.000 0.497 161 D N 1.599 122.011 120.400 0.020 0.000 2.340 161 D HA 0.022 4.658 4.640 -0.006 0.000 0.220 161 D C 0.032 176.346 176.300 0.022 0.000 1.039 161 D CA 0.129 54.143 54.000 0.024 0.000 0.866 161 D CB 0.330 41.142 40.800 0.020 0.000 0.913 161 D HN 0.361 nan 8.370 nan 0.000 0.523 162 Q N 1.151 120.962 119.800 0.019 0.000 2.294 162 Q HA 0.261 4.597 4.340 -0.006 0.000 0.257 162 Q C -0.165 175.849 176.000 0.024 0.000 0.955 162 Q CA -0.574 55.238 55.803 0.016 0.000 0.936 162 Q CB 2.281 31.026 28.738 0.012 0.000 1.188 162 Q HN 0.024 nan 8.270 nan 0.000 0.420 163 V N 2.742 122.670 119.914 0.022 0.000 2.655 163 V HA -0.073 4.043 4.120 -0.006 0.000 0.300 163 V C 0.639 176.751 176.094 0.030 0.000 1.044 163 V CA -0.058 62.264 62.300 0.036 0.000 1.095 163 V CB 0.729 32.558 31.823 0.010 0.000 0.952 163 V HN 0.627 nan 8.190 nan 0.000 0.485 164 D N 4.361 124.788 120.400 0.044 0.000 2.342 164 D HA 0.128 4.764 4.640 -0.006 0.000 0.260 164 D C 0.454 176.780 176.300 0.044 0.000 1.278 164 D CA 0.244 54.267 54.000 0.039 0.000 0.910 164 D CB 0.704 41.528 40.800 0.041 0.000 1.079 164 D HN 0.467 nan 8.370 nan 0.000 0.496 165 L N 2.760 124.008 121.223 0.041 0.000 2.818 165 L HA 0.044 4.380 4.340 -0.006 0.000 0.243 165 L C 2.061 178.986 176.870 0.091 0.000 1.185 165 L CA -0.147 54.734 54.840 0.068 0.000 0.988 165 L CB 0.069 42.134 42.059 0.010 0.000 1.292 165 L HN 0.279 nan 8.230 nan 0.000 0.519 166 S N -2.077 113.663 115.700 0.065 0.000 2.481 166 S HA -0.050 4.417 4.470 -0.006 0.000 0.231 166 S C 1.523 176.166 174.600 0.072 0.000 0.996 166 S CA 0.750 58.988 58.200 0.063 0.000 0.942 166 S CB -0.028 63.201 63.200 0.048 0.000 0.768 166 S HN 0.298 nan 8.310 nan 0.000 0.520 167 S N 0.086 115.826 115.700 0.067 0.000 2.593 167 S HA 0.322 4.789 4.470 -0.006 0.000 0.236 167 S C -0.229 174.408 174.600 0.061 0.000 0.991 167 S CA -0.733 57.495 58.200 0.046 0.000 0.963 167 S CB -0.252 62.940 63.200 -0.013 0.000 0.865 167 S HN 0.632 nan 8.310 nan 0.000 0.488 168 Y N 2.784 123.092 120.300 0.013 0.000 2.620 168 Y HA 0.079 4.626 4.550 -0.006 0.000 0.330 168 Y C 0.099 176.060 175.900 0.102 0.000 1.186 168 Y CA -0.659 57.467 58.100 0.043 0.000 1.467 168 Y CB 0.110 38.589 38.460 0.033 0.000 1.262 168 Y HN 0.297 nan 8.280 nan 0.000 0.550 169 Y N 6.416 126.329 120.300 -0.645 0.000 2.605 169 Y HA 0.262 4.810 4.550 -0.004 0.000 0.336 169 Y C 0.811 176.600 175.900 -0.184 0.000 1.111 169 Y CA -0.577 57.305 58.100 -0.363 0.000 1.422 169 Y CB 0.539 38.776 38.460 -0.372 0.000 1.193 169 Y HN 0.760 nan 8.280 nan 0.000 0.526 170 A N 3.567 126.210 122.820 -0.296 0.000 2.119 170 A HA -0.032 4.285 4.320 -0.006 0.000 0.217 170 A C 1.720 179.039 177.584 -0.441 0.000 1.153 170 A CA 1.331 53.233 52.037 -0.225 0.000 0.692 170 A CB -0.224 18.729 19.000 -0.078 0.000 0.799 170 A HN 0.631 nan 8.150 nan 0.000 0.458 171 S N -0.194 114.870 115.700 -1.059 0.000 2.574 171 S HA 0.206 4.672 4.470 -0.006 0.000 0.242 171 S C 0.638 174.757 174.600 -0.802 0.000 0.982 171 S CA -0.050 57.663 58.200 -0.813 0.000 0.977 171 S CB -0.176 62.718 63.200 -0.509 0.000 0.814 171 S HN 0.513 nan 8.310 nan 0.000 0.464 172 S N 1.660 116.903 115.700 -0.761 0.000 2.569 172 S HA 0.085 4.551 4.470 -0.006 0.000 0.274 172 S C 1.407 175.964 174.600 -0.072 0.000 1.353 172 S CA -0.161 57.945 58.200 -0.157 0.000 1.023 172 S CB 0.409 63.621 63.200 0.021 0.000 0.876 172 S HN 0.197 nan 8.310 nan 0.000 0.540 173 K N 1.810 122.175 120.400 -0.058 0.000 2.283 173 K HA -0.016 4.301 4.320 -0.006 0.000 0.202 173 K C -0.378 175.939 176.600 -0.472 0.000 1.048 173 K CA 1.118 57.215 56.287 -0.317 0.000 0.948 173 K CB -0.235 31.970 32.500 -0.491 0.000 0.742 173 K HN 0.633 nan 8.250 nan 0.000 0.458 174 Y N 1.104 121.508 120.300 0.174 0.000 2.409 174 Y HA 0.190 4.736 4.550 -0.006 0.000 0.343 174 Y C 0.255 176.310 175.900 0.259 0.000 0.973 174 Y CA -1.467 56.775 58.100 0.237 0.000 1.064 174 Y CB 1.386 40.042 38.460 0.327 0.000 1.207 174 Y HN -0.020 nan 8.280 nan 0.000 0.452 175 E N 2.758 123.141 120.200 0.306 0.000 2.214 175 E HA 0.498 4.844 4.350 -0.006 0.000 0.274 175 E C -1.082 175.554 176.600 0.060 0.000 0.977 175 E CA -0.819 55.680 56.400 0.164 0.000 0.827 175 E CB 1.589 31.344 29.700 0.091 0.000 1.130 175 E HN 0.364 nan 8.360 nan 0.000 0.394 176 I N 3.936 124.394 120.570 -0.185 0.000 2.371 176 I HA 0.045 4.212 4.170 -0.006 0.000 0.290 176 I C 1.079 177.145 176.117 -0.085 0.000 1.028 176 I CA -0.326 60.850 61.300 -0.207 0.000 1.345 176 I CB 0.728 38.435 38.000 -0.489 0.000 1.407 176 I HN 0.790 nan 8.210 nan 0.000 0.501 177 L N 4.259 125.473 121.223 -0.016 0.000 2.221 177 L HA 0.084 4.420 4.340 -0.006 0.000 0.202 177 L C 0.768 177.627 176.870 -0.019 0.000 1.074 177 L CA 0.593 55.426 54.840 -0.011 0.000 0.795 177 L CB -0.121 41.940 42.059 0.003 0.000 0.960 177 L HN 0.799 nan 8.230 nan 0.000 0.458 178 S N -1.123 114.570 115.700 -0.013 0.000 2.565 178 S HA 0.791 5.257 4.470 -0.006 0.000 0.269 178 S C -1.149 173.440 174.600 -0.019 0.000 1.153 178 S CA -0.357 57.832 58.200 -0.019 0.000 0.835 178 S CB 2.433 65.629 63.200 -0.007 0.000 1.122 178 S HN 0.109 nan 8.310 nan 0.000 0.462 179 A N 1.487 124.289 122.820 -0.029 0.000 2.466 179 A HA 0.813 5.130 4.320 -0.006 0.000 0.284 179 A C -0.283 177.285 177.584 -0.027 0.000 1.049 179 A CA -0.294 51.720 52.037 -0.038 0.000 0.760 179 A CB 1.005 19.966 19.000 -0.063 0.000 1.274 179 A HN 1.746 nan 8.150 nan 0.000 0.412 180 T N -0.141 114.396 114.554 -0.027 0.000 2.916 180 T HA 0.769 5.115 4.350 -0.006 0.000 0.292 180 T C -0.765 173.924 174.700 -0.019 0.000 1.055 180 T CA -0.717 61.376 62.100 -0.012 0.000 1.009 180 T CB 1.666 70.533 68.868 -0.002 0.000 1.118 180 T HN 0.876 nan 8.240 nan 0.000 0.497 181 Q N 0.666 120.475 119.800 0.015 0.000 2.303 181 Q HA 0.585 4.922 4.340 -0.006 0.000 0.267 181 Q C -1.452 174.578 176.000 0.051 0.000 1.011 181 Q CA -0.877 54.953 55.803 0.046 0.000 0.740 181 Q CB 1.592 30.414 28.738 0.139 0.000 1.250 181 Q HN 0.614 nan 8.270 nan 0.000 0.458 182 T N 2.029 116.609 114.554 0.043 0.000 2.812 182 T HA 0.374 4.721 4.350 -0.006 0.000 0.282 182 T C -0.596 174.132 174.700 0.046 0.000 0.990 182 T CA -0.720 61.402 62.100 0.037 0.000 0.960 182 T CB 1.577 70.460 68.868 0.025 0.000 0.948 182 T HN 0.489 nan 8.240 nan 0.000 0.438 183 R N 2.628 123.154 120.500 0.044 0.000 2.442 183 R HA 0.252 4.589 4.340 -0.006 0.000 0.291 183 R C -0.494 175.827 176.300 0.036 0.000 1.069 183 R CA 0.026 56.153 56.100 0.045 0.000 1.022 183 R CB 0.448 30.772 30.300 0.040 0.000 0.976 183 R HN 0.646 nan 8.270 nan 0.000 0.443 184 Q N 2.431 122.254 119.800 0.039 0.000 2.394 184 Q HA 0.464 4.801 4.340 -0.006 0.000 0.273 184 Q C -1.320 174.688 176.000 0.012 0.000 1.089 184 Q CA -1.086 54.733 55.803 0.026 0.000 0.812 184 Q CB 3.003 31.762 28.738 0.035 0.000 1.353 184 Q HN 0.365 nan 8.270 nan 0.000 0.438 185 V N 1.332 121.234 119.914 -0.021 0.000 2.680 185 V HA 0.580 4.697 4.120 -0.006 0.000 0.309 185 V C -0.430 175.585 176.094 -0.131 0.000 1.052 185 V CA -0.742 61.510 62.300 -0.080 0.000 0.908 185 V CB 1.534 33.303 31.823 -0.090 0.000 1.001 185 V HN 0.860 nan 8.190 nan 0.000 0.431 186 Q N 2.198 121.852 119.800 -0.243 0.000 2.648 186 Q HA 0.609 4.945 4.340 -0.006 0.000 0.300 186 Q C -1.771 173.881 176.000 -0.580 0.000 0.954 186 Q CA -1.072 54.531 55.803 -0.334 0.000 0.757 186 Q CB 2.574 31.122 28.738 -0.317 0.000 1.482 186 Q HN 0.755 nan 8.270 nan 0.000 0.437 187 H N -0.305 118.587 119.070 -0.298 0.000 2.622 187 H HA 0.487 5.040 4.556 -0.005 0.000 0.363 187 H C -1.258 173.816 175.328 -0.424 0.000 1.151 187 H CA -0.474 55.430 56.048 -0.241 0.000 1.184 187 H CB 1.450 31.152 29.762 -0.100 0.000 1.643 187 H HN 0.535 nan 8.280 nan 0.000 0.531 188 Y N -0.241 120.111 120.300 0.087 0.000 2.549 188 Y HA 0.047 4.594 4.550 -0.005 0.000 0.339 188 Y C 1.735 177.636 175.900 0.002 0.000 1.053 188 Y CA -0.654 57.427 58.100 -0.031 0.000 1.105 188 Y CB 1.555 39.900 38.460 -0.192 0.000 1.258 188 Y HN 0.623 nan 8.280 nan 0.000 0.478 189 S N -1.100 114.690 115.700 0.150 0.000 2.399 189 S HA -0.222 4.245 4.470 -0.006 0.000 0.231 189 S C 1.955 176.592 174.600 0.061 0.000 1.022 189 S CA 1.116 59.362 58.200 0.076 0.000 0.983 189 S CB -1.252 61.974 63.200 0.044 0.000 0.803 189 S HN 0.917 nan 8.310 nan 0.000 0.480 190 C N 1.043 120.374 119.300 0.052 0.000 2.413 190 C HA 0.183 4.640 4.460 -0.006 0.000 0.277 190 C C 1.206 176.235 174.990 0.066 0.000 1.265 190 C CA -0.784 58.248 59.018 0.024 0.000 1.752 190 C CB -2.001 25.715 27.740 -0.039 0.000 1.998 190 C HN 0.661 nan 8.230 nan 0.000 0.489 191 C N 0.110 119.485 119.300 0.124 0.000 2.888 191 C HA 0.543 4.999 4.460 -0.006 0.000 0.308 191 C C -1.346 173.754 174.990 0.184 0.000 1.213 191 C CA -0.557 58.564 59.018 0.172 0.000 1.461 191 C CB 1.638 29.544 27.740 0.277 0.000 1.934 191 C HN 0.335 nan 8.230 nan 0.000 0.474 192 P HA 0.062 nan 4.420 nan 0.000 0.235 192 P C -0.012 177.376 177.300 0.147 0.000 1.177 192 P CA 0.797 63.975 63.100 0.131 0.000 0.785 192 P CB 0.437 32.213 31.700 0.126 0.000 0.885 193 E N 2.468 122.722 120.200 0.090 0.000 2.354 193 E HA 0.196 4.542 4.350 -0.006 0.000 0.269 193 E C -2.122 174.313 176.600 -0.275 0.000 1.036 193 E CA -2.082 54.142 56.400 -0.293 0.000 0.876 193 E CB -0.203 29.295 29.700 -0.336 0.000 1.009 193 E HN 0.266 nan 8.360 nan 0.000 0.416 194 P HA 0.017 nan 4.420 nan 0.000 0.275 194 P C -1.185 175.788 177.300 -0.544 0.000 1.227 194 P CA 0.095 62.822 63.100 -0.623 0.000 0.781 194 P CB 0.375 31.755 31.700 -0.533 0.000 0.906 195 Y N 2.023 122.149 120.300 -0.290 0.000 2.364 195 Y HA 0.389 4.935 4.550 -0.007 0.000 0.340 195 Y C 0.558 176.430 175.900 -0.047 0.000 0.975 195 Y CA -0.770 57.287 58.100 -0.073 0.000 1.089 195 Y CB 1.499 40.027 38.460 0.113 0.000 1.192 195 Y HN 0.135 nan 8.280 nan 0.000 0.454 196 I N 3.064 123.714 120.570 0.133 0.000 2.603 196 I HA 0.439 4.606 4.170 -0.006 0.000 0.300 196 I C -0.713 175.512 176.117 0.179 0.000 1.017 196 I CA -1.018 60.343 61.300 0.102 0.000 1.098 196 I CB 1.577 39.606 38.000 0.048 0.000 1.279 196 I HN 0.739 nan 8.210 nan 0.000 0.437 197 D N 2.910 123.391 120.400 0.136 0.000 2.599 197 D HA 0.564 5.201 4.640 -0.006 0.000 0.252 197 D C -1.584 174.768 176.300 0.087 0.000 1.232 197 D CA -0.560 53.506 54.000 0.110 0.000 0.819 197 D CB 1.979 42.852 40.800 0.120 0.000 1.401 197 D HN 0.129 nan 8.370 nan 0.000 0.429 198 V N 1.150 121.125 119.914 0.101 0.000 2.378 198 V HA 0.392 4.509 4.120 -0.006 0.000 0.288 198 V C -0.342 175.826 176.094 0.123 0.000 1.016 198 V CA -0.881 61.497 62.300 0.130 0.000 0.840 198 V CB 1.182 33.122 31.823 0.194 0.000 0.994 198 V HN 0.678 nan 8.190 nan 0.000 0.431 199 N N 4.208 122.945 118.700 0.061 0.000 2.420 199 N HA 0.284 5.021 4.740 -0.006 0.000 0.249 199 N C -0.715 174.780 175.510 -0.026 0.000 1.033 199 N CA -0.719 52.337 53.050 0.010 0.000 0.944 199 N CB 0.975 39.469 38.487 0.010 0.000 1.113 199 N HN 0.551 nan 8.380 nan 0.000 0.502 200 L N 5.960 127.124 121.223 -0.099 0.000 2.295 200 L HA 0.283 4.619 4.340 -0.006 0.000 0.288 200 L C -1.065 175.707 176.870 -0.163 0.000 1.079 200 L CA -0.213 54.493 54.840 -0.223 0.000 0.830 200 L CB 0.747 42.510 42.059 -0.494 0.000 1.200 200 L HN 0.190 nan 8.230 nan 0.000 0.438 201 V N 6.237 126.097 119.914 -0.090 0.000 2.370 201 V HA 0.484 4.601 4.120 -0.006 0.000 0.283 201 V C -0.181 175.905 176.094 -0.013 0.000 1.023 201 V CA -0.601 61.682 62.300 -0.028 0.000 0.857 201 V CB 1.596 33.419 31.823 -0.001 0.000 0.985 201 V HN 0.489 nan 8.190 nan 0.000 0.443 202 V N 5.035 124.974 119.914 0.042 0.000 2.487 202 V HA 0.499 4.616 4.120 -0.006 0.000 0.298 202 V C -0.182 176.054 176.094 0.236 0.000 1.028 202 V CA -0.900 61.448 62.300 0.080 0.000 0.860 202 V CB 1.937 33.768 31.823 0.013 0.000 0.991 202 V HN 0.835 nan 8.190 nan 0.000 0.427 203 K N 5.175 125.692 120.400 0.195 0.000 2.358 203 K HA 0.751 5.068 4.320 -0.006 0.000 0.260 203 K C -1.293 175.455 176.600 0.246 0.000 0.956 203 K CA -0.447 55.949 56.287 0.181 0.000 0.834 203 K CB 1.204 33.739 32.500 0.058 0.000 1.102 203 K HN 0.637 nan 8.250 nan 0.000 0.431 204 F N 1.237 121.175 119.950 -0.020 0.000 2.654 204 F HA 0.624 5.148 4.527 -0.004 0.000 0.308 204 F C -1.229 174.598 175.800 0.046 0.000 1.108 204 F CA -1.209 56.791 58.000 -0.000 0.000 0.957 204 F CB 1.209 40.204 39.000 -0.007 0.000 1.309 204 F HN 0.446 nan 8.300 nan 0.000 0.446 205 R N 0.464 121.052 120.500 0.146 0.000 2.799 205 R HA 0.484 4.820 4.340 -0.006 0.000 0.270 205 R C -1.567 174.908 176.300 0.291 0.000 1.010 205 R CA -0.998 55.159 56.100 0.095 0.000 0.916 205 R CB 1.852 32.161 30.300 0.016 0.000 1.228 205 R HN 0.786 nan 8.270 nan 0.000 0.469 206 E N 1.938 122.275 120.200 0.228 0.000 2.417 206 E HA -0.036 4.311 4.350 -0.006 0.000 0.261 206 E C -0.420 176.195 176.600 0.025 0.000 1.000 206 E CA 0.127 56.582 56.400 0.093 0.000 0.919 206 E CB 0.817 30.535 29.700 0.032 0.000 0.955 206 E HN 0.245 nan 8.360 nan 0.000 0.455 207 R N 4.230 124.715 120.500 -0.025 0.000 2.347 207 R HA 0.177 4.513 4.340 -0.006 0.000 0.304 207 R C -0.242 176.033 176.300 -0.043 0.000 1.072 207 R CA 0.189 56.278 56.100 -0.019 0.000 0.980 207 R CB 0.426 30.713 30.300 -0.021 0.000 0.986 207 R HN 0.535 nan 8.270 nan 0.000 0.448 208 R N 0.000 120.485 120.500 -0.025 0.000 2.786 208 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 208 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 208 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535