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 1vgw_1_F DATA FIRST_RESID 2 DATA SEQUENCE KRKNIALIPA AXXXXXXXXX XXXQYVEIGS KTVLEHVLGI FERHEAVDLT DATA SEQUENCE VVVVSPEDTF ADKVQTAFPQ VRVWKNGGQT RAETVRNGVA KLLETGLAAE DATA SEQUENCE TDNILVHDAA RCCLPSEALA RLIEQAGNAA EGGILAVPVA DTLKRAESGQ DATA SEQUENCE ISATVDRSGL WQAQTPQLFQ AGLLHRALAX XXXXGITDEA SAVEKLGVRP DATA SEQUENCE LLIQGDARNL KLTQPQDAYI VRLLLD 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.603 176.600 0.005 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.503 32.500 0.005 0.000 1.064 3 R N 1.886 122.390 120.500 0.005 0.000 2.539 3 R HA 0.254 4.595 4.340 0.000 0.000 0.275 3 R C -0.515 175.787 176.300 0.003 0.000 1.077 3 R CA -0.045 56.057 56.100 0.005 0.000 1.097 3 R CB 0.816 31.119 30.300 0.005 0.000 1.018 3 R HN 0.018 nan 8.270 nan 0.000 0.483 4 K N 1.939 122.340 120.400 0.001 0.000 2.087 4 K HA 0.246 4.566 4.320 0.000 0.000 0.255 4 K C -0.419 176.175 176.600 -0.010 0.000 0.988 4 K CA -0.783 55.503 56.287 -0.002 0.000 0.915 4 K CB 0.881 33.378 32.500 -0.005 0.000 1.043 4 K HN 0.424 nan 8.250 nan 0.000 0.457 5 N N 2.465 121.156 118.700 -0.014 0.000 2.558 5 N HA 0.308 5.048 4.740 0.000 0.000 0.242 5 N C -0.810 174.666 175.510 -0.056 0.000 0.979 5 N CA -0.277 52.754 53.050 -0.031 0.000 0.931 5 N CB 0.960 39.438 38.487 -0.015 0.000 1.122 5 N HN 0.398 nan 8.380 nan 0.000 0.508 6 I N 1.440 121.961 120.570 -0.081 0.000 2.330 6 I HA 0.361 4.531 4.170 0.000 0.000 0.289 6 I C 0.485 176.482 176.117 -0.200 0.000 1.001 6 I CA -0.913 60.314 61.300 -0.122 0.000 1.193 6 I CB 1.433 39.380 38.000 -0.088 0.000 1.345 6 I HN 0.291 nan 8.210 nan 0.000 0.461 7 A N 7.167 129.793 122.820 -0.322 0.000 2.363 7 A HA 0.616 4.936 4.320 0.000 0.000 0.270 7 A C -0.798 176.549 177.584 -0.394 0.000 1.121 7 A CA -0.226 51.497 52.037 -0.524 0.000 0.800 7 A CB 0.675 19.018 19.000 -1.095 0.000 1.052 7 A HN 0.602 nan 8.150 nan 0.000 0.493 8 L N 3.431 124.472 121.223 -0.303 0.000 2.376 8 L HA 0.676 5.016 4.340 0.000 0.000 0.275 8 L C -1.087 175.702 176.870 -0.135 0.000 0.987 8 L CA -0.162 54.560 54.840 -0.197 0.000 0.828 8 L CB 1.351 43.347 42.059 -0.104 0.000 1.249 8 L HN 0.578 nan 8.230 nan 0.000 0.409 9 I N 7.588 128.087 120.570 -0.118 0.000 2.437 9 I HA 0.381 4.551 4.170 0.000 0.000 0.279 9 I C -2.219 173.880 176.117 -0.031 0.000 1.028 9 I CA -1.562 59.710 61.300 -0.047 0.000 1.142 9 I CB 1.753 39.735 38.000 -0.030 0.000 1.266 9 I HN 0.473 nan 8.210 nan 0.000 0.461 10 P HA 0.236 nan 4.420 nan 0.000 0.281 10 P C -0.323 176.969 177.300 -0.013 0.000 1.286 10 P CA -0.223 62.877 63.100 -0.001 0.000 0.772 10 P CB 1.507 33.211 31.700 0.007 0.000 0.862 11 A N 2.846 125.659 122.820 -0.011 0.000 3.045 11 A HA 0.617 4.938 4.320 0.000 0.000 0.244 11 A C 0.262 177.836 177.584 -0.017 0.000 0.917 11 A CA -0.323 51.692 52.037 -0.037 0.000 1.075 11 A CB 0.016 18.980 19.000 -0.060 0.000 1.202 11 A HN 0.555 nan 8.150 nan 0.000 0.486 26 Y N 1.056 121.385 120.300 0.048 0.000 2.458 26 Y HA 0.390 4.940 4.550 0.000 0.000 0.256 26 Y C 0.946 176.813 175.900 -0.054 0.000 1.159 26 Y CA -0.609 57.488 58.100 -0.004 0.000 1.261 26 Y CB 1.636 40.042 38.460 -0.090 0.000 1.119 26 Y HN -0.117 nan 8.280 nan 0.000 0.524 27 V N 2.274 122.254 119.914 0.110 0.000 2.788 27 V HA -0.112 4.008 4.120 0.000 0.000 0.307 27 V C 0.294 176.436 176.094 0.080 0.000 1.069 27 V CA 0.288 62.624 62.300 0.061 0.000 1.173 27 V CB 0.731 32.577 31.823 0.039 0.000 0.925 27 V HN 0.233 nan 8.190 nan 0.000 0.492 28 E N 4.530 124.763 120.200 0.055 0.000 2.175 28 E HA 0.592 4.943 4.350 0.000 0.000 0.278 28 E C -1.080 175.570 176.600 0.083 0.000 0.969 28 E CA -0.456 55.992 56.400 0.081 0.000 0.796 28 E CB 1.975 31.703 29.700 0.046 0.000 1.104 28 E HN 0.463 nan 8.360 nan 0.000 0.395 29 I N 1.865 122.514 120.570 0.131 0.000 2.548 29 I HA 0.351 4.521 4.170 0.000 0.000 0.287 29 I C 0.531 176.757 176.117 0.181 0.000 1.103 29 I CA -0.362 60.999 61.300 0.102 0.000 1.049 29 I CB 1.866 39.878 38.000 0.019 0.000 1.232 29 I HN 0.784 nan 8.210 nan 0.000 0.429 30 G N 4.532 113.402 108.800 0.116 0.000 2.509 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.259 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.259 30 G C 0.520 175.484 174.900 0.106 0.000 1.169 30 G CA 0.304 45.478 45.100 0.123 0.000 0.953 30 G HN 0.811 nan 8.290 nan 0.000 0.563 31 S N 0.119 115.874 115.700 0.093 0.000 2.556 31 S HA 0.517 4.987 4.470 0.000 0.000 0.216 31 S C 0.508 175.136 174.600 0.047 0.000 0.970 31 S CA 1.267 59.498 58.200 0.052 0.000 0.912 31 S CB 0.530 63.744 63.200 0.023 0.000 0.790 31 S HN 0.743 nan 8.310 nan 0.000 0.504 32 K N 1.464 121.903 120.400 0.065 0.000 2.480 32 K HA 0.535 4.856 4.320 0.000 0.000 0.258 32 K C -0.147 176.574 176.600 0.200 0.000 0.990 32 K CA -0.629 55.688 56.287 0.051 0.000 0.857 32 K CB 1.004 33.411 32.500 -0.155 0.000 1.384 32 K HN 0.131 nan 8.250 nan 0.000 0.446 33 T N -2.265 112.430 114.554 0.236 0.000 2.766 33 T HA 0.096 4.447 4.350 0.000 0.000 0.295 33 T C 1.306 176.242 174.700 0.394 0.000 1.024 33 T CA -0.624 61.652 62.100 0.294 0.000 1.018 33 T CB 0.543 69.628 68.868 0.361 0.000 1.002 33 T HN 0.140 nan 8.240 nan 0.000 0.532 34 V N 1.468 121.559 119.914 0.295 0.000 2.287 34 V HA -0.120 4.000 4.120 0.000 0.000 0.248 34 V C 2.600 178.831 176.094 0.228 0.000 1.053 34 V CA 1.994 64.429 62.300 0.225 0.000 1.027 34 V CB -1.102 30.778 31.823 0.094 0.000 0.646 34 V HN 0.828 nan 8.190 nan 0.000 0.447 35 L N 0.311 121.656 121.223 0.202 0.000 2.013 35 L HA -0.224 4.117 4.340 0.000 0.000 0.212 35 L C 2.393 179.355 176.870 0.152 0.000 1.073 35 L CA 2.081 57.018 54.840 0.162 0.000 0.753 35 L CB -0.821 41.349 42.059 0.185 0.000 0.890 35 L HN 0.400 nan 8.230 nan 0.000 0.432 36 E N -1.541 118.789 120.200 0.216 0.000 2.118 36 E HA -0.242 4.108 4.350 0.000 0.000 0.195 36 E C 2.106 178.780 176.600 0.124 0.000 0.992 36 E CA 1.295 57.809 56.400 0.191 0.000 0.804 36 E CB -0.214 29.646 29.700 0.267 0.000 0.741 36 E HN 0.644 nan 8.360 nan 0.000 0.458 37 H N -0.271 118.875 119.070 0.127 0.000 2.387 37 H HA -0.083 4.473 4.556 0.000 0.000 0.299 37 H C 2.318 177.665 175.328 0.033 0.000 1.090 37 H CA 1.252 57.351 56.048 0.085 0.000 1.332 37 H CB 0.051 29.852 29.762 0.064 0.000 1.386 37 H HN 0.064 nan 8.280 nan 0.000 0.516 38 V N 1.524 121.536 119.914 0.163 0.000 2.261 38 V HA -0.243 3.878 4.120 0.000 0.000 0.246 38 V C 2.823 178.947 176.094 0.050 0.000 1.047 38 V CA 1.355 63.717 62.300 0.103 0.000 1.015 38 V CB -0.720 31.209 31.823 0.177 0.000 0.642 38 V HN 0.266 nan 8.190 nan 0.000 0.446 39 L N 0.715 121.917 121.223 -0.036 0.000 2.187 39 L HA -0.132 4.208 4.340 0.000 0.000 0.213 39 L C 2.597 179.378 176.870 -0.150 0.000 1.100 39 L CA 1.604 56.318 54.840 -0.210 0.000 0.765 39 L CB -1.184 40.395 42.059 -0.800 0.000 0.904 39 L HN 0.494 nan 8.230 nan 0.000 0.437 40 G N 0.512 109.291 108.800 -0.034 0.000 2.402 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 40 G C 1.580 176.490 174.900 0.017 0.000 1.162 40 G CA 0.574 45.732 45.100 0.097 0.000 0.777 40 G HN 0.312 nan 8.290 nan 0.000 0.539 41 I N -0.207 120.298 120.570 -0.108 0.000 2.208 41 I HA -0.171 3.999 4.170 0.000 0.000 0.245 41 I C 2.421 178.381 176.117 -0.262 0.000 1.097 41 I CA 1.032 62.178 61.300 -0.257 0.000 1.363 41 I CB -0.302 37.379 38.000 -0.531 0.000 1.051 41 I HN 0.060 nan 8.210 nan 0.000 0.413 42 F N 0.942 120.869 119.950 -0.038 0.000 2.118 42 F HA -0.088 4.440 4.527 0.000 0.000 0.293 42 F C 2.647 178.458 175.800 0.020 0.000 1.102 42 F CA 0.970 58.949 58.000 -0.035 0.000 1.247 42 F CB -0.767 38.171 39.000 -0.104 0.000 1.017 42 F HN -0.042 nan 8.300 nan 0.000 0.475 43 E N 0.596 120.913 120.200 0.196 0.000 2.171 43 E HA -0.235 4.115 4.350 0.000 0.000 0.197 43 E C 1.996 178.673 176.600 0.127 0.000 0.997 43 E CA 1.301 57.792 56.400 0.153 0.000 0.810 43 E CB -0.501 29.315 29.700 0.194 0.000 0.738 43 E HN 0.506 nan 8.360 nan 0.000 0.467 44 R N 0.465 121.032 120.500 0.111 0.000 2.334 44 R HA 0.045 4.385 4.340 0.000 0.000 0.220 44 R C 0.211 176.538 176.300 0.045 0.000 0.917 44 R CA 0.012 56.151 56.100 0.065 0.000 1.073 44 R CB -0.237 30.090 30.300 0.044 0.000 1.056 44 R HN 0.002 nan 8.270 nan 0.000 0.506 45 H N 1.268 120.354 119.070 0.027 0.000 2.604 45 H HA 0.138 4.694 4.556 0.000 0.000 0.306 45 H C 0.568 175.913 175.328 0.027 0.000 1.075 45 H CA -0.279 55.780 56.048 0.019 0.000 1.357 45 H CB 1.353 31.132 29.762 0.029 0.000 1.426 45 H HN 0.080 nan 8.280 nan 0.000 0.470 46 E N 3.523 123.582 120.200 -0.235 0.000 2.097 46 E HA -0.203 4.147 4.350 0.000 0.000 0.196 46 E C 1.685 178.304 176.600 0.032 0.000 1.000 46 E CA 1.389 57.734 56.400 -0.091 0.000 0.804 46 E CB -0.100 29.514 29.700 -0.143 0.000 0.740 46 E HN 0.763 nan 8.360 nan 0.000 0.454 47 A N 0.978 123.892 122.820 0.157 0.000 2.167 47 A HA 0.038 4.358 4.320 0.000 0.000 0.214 47 A C 1.198 178.876 177.584 0.158 0.000 1.151 47 A CA 0.124 52.267 52.037 0.176 0.000 0.735 47 A CB 0.232 19.352 19.000 0.201 0.000 0.802 47 A HN 0.000 nan 8.150 nan 0.000 0.467 48 V N 1.352 121.387 119.914 0.200 0.000 2.461 48 V HA 0.105 4.225 4.120 0.000 0.000 0.275 48 V C 0.354 176.483 176.094 0.058 0.000 1.047 48 V CA -0.275 62.088 62.300 0.104 0.000 0.955 48 V CB 1.312 33.220 31.823 0.142 0.000 0.988 48 V HN 0.433 nan 8.190 nan 0.000 0.471 49 D N 3.016 123.426 120.400 0.016 0.000 2.327 49 D HA 0.191 4.831 4.640 0.000 0.000 0.205 49 D C 0.121 176.415 176.300 -0.010 0.000 0.989 49 D CA 0.793 54.797 54.000 0.007 0.000 0.873 49 D CB 1.166 41.966 40.800 -0.000 0.000 0.955 49 D HN 0.361 nan 8.370 nan 0.000 0.515 50 L N -0.603 120.596 121.223 -0.040 0.000 2.724 50 L HA 0.302 4.642 4.340 0.000 0.000 0.258 50 L C -1.770 175.017 176.870 -0.138 0.000 0.967 50 L CA -0.226 54.572 54.840 -0.071 0.000 0.891 50 L CB 2.357 44.375 42.059 -0.069 0.000 1.456 50 L HN -0.319 nan 8.230 nan 0.000 0.416 51 T N 2.409 116.864 114.554 -0.164 0.000 2.861 51 T HA 0.803 5.153 4.350 0.000 0.000 0.287 51 T C -1.248 173.273 174.700 -0.299 0.000 1.003 51 T CA -0.482 61.469 62.100 -0.249 0.000 0.977 51 T CB 1.874 70.620 68.868 -0.203 0.000 0.996 51 T HN 0.447 nan 8.240 nan 0.000 0.448 52 V N 2.851 122.546 119.914 -0.365 0.000 2.735 52 V HA 0.657 4.777 4.120 0.000 0.000 0.310 52 V C -0.709 175.177 176.094 -0.346 0.000 1.061 52 V CA -0.764 61.248 62.300 -0.480 0.000 0.913 52 V CB 2.273 33.650 31.823 -0.744 0.000 1.005 52 V HN 0.721 nan 8.190 nan 0.000 0.428 53 V N 4.311 124.044 119.914 -0.302 0.000 2.444 53 V HA 0.473 4.593 4.120 0.000 0.000 0.294 53 V C -0.418 175.634 176.094 -0.070 0.000 1.022 53 V CA -0.654 61.556 62.300 -0.149 0.000 0.850 53 V CB 1.942 33.709 31.823 -0.093 0.000 0.992 53 V HN 0.598 nan 8.190 nan 0.000 0.426 54 V N 6.070 125.985 119.914 0.001 0.000 2.350 54 V HA 0.553 4.673 4.120 0.000 0.000 0.276 54 V C 0.177 176.320 176.094 0.082 0.000 1.028 54 V CA -0.417 61.939 62.300 0.094 0.000 0.860 54 V CB 1.423 33.320 31.823 0.124 0.000 0.990 54 V HN 0.753 nan 8.190 nan 0.000 0.453 55 V N 2.265 122.243 119.914 0.107 0.000 3.177 55 V HA 0.835 4.956 4.120 0.000 0.000 0.319 55 V C 0.352 176.504 176.094 0.098 0.000 1.125 55 V CA -0.681 61.680 62.300 0.102 0.000 1.029 55 V CB 1.954 33.854 31.823 0.129 0.000 1.119 55 V HN 0.850 nan 8.190 nan 0.000 0.452 56 S N 0.466 116.222 115.700 0.092 0.000 2.592 56 S HA 0.403 4.874 4.470 0.000 0.000 0.271 56 S C -1.797 172.850 174.600 0.078 0.000 1.326 56 S CA -0.799 57.447 58.200 0.077 0.000 1.024 56 S CB 0.691 63.934 63.200 0.072 0.000 0.921 56 S HN 0.767 nan 8.310 nan 0.000 0.527 57 P HA 0.053 nan 4.420 nan 0.000 0.239 57 P C -0.011 177.322 177.300 0.055 0.000 1.184 57 P CA 0.801 63.935 63.100 0.056 0.000 0.760 57 P CB -0.167 31.557 31.700 0.040 0.000 0.884 58 E N -1.878 118.359 120.200 0.062 0.000 2.630 58 E HA 0.075 4.425 4.350 0.000 0.000 0.218 58 E C 0.131 176.778 176.600 0.078 0.000 0.977 58 E CA -0.274 56.162 56.400 0.060 0.000 1.038 58 E CB -0.420 29.311 29.700 0.052 0.000 1.051 58 E HN 0.024 nan 8.360 nan 0.000 0.487 59 D N 0.765 121.225 120.400 0.100 0.000 2.434 59 D HA 0.021 4.661 4.640 0.000 0.000 0.252 59 D C 0.445 176.813 176.300 0.113 0.000 1.185 59 D CA 0.515 54.599 54.000 0.141 0.000 0.886 59 D CB 1.210 42.123 40.800 0.188 0.000 1.148 59 D HN -0.063 nan 8.370 nan 0.000 0.483 60 T N 3.416 118.037 114.554 0.112 0.000 2.939 60 T HA -0.084 4.266 4.350 0.000 0.000 0.254 60 T C 1.508 176.248 174.700 0.068 0.000 1.041 60 T CA 0.090 62.237 62.100 0.079 0.000 1.142 60 T CB -0.287 68.626 68.868 0.075 0.000 0.874 60 T HN 0.457 nan 8.240 nan 0.000 0.452 61 F N 2.572 122.451 119.950 -0.118 0.000 2.451 61 F HA 0.159 4.686 4.527 0.000 0.000 0.299 61 F C 2.226 177.916 175.800 -0.185 0.000 1.101 61 F CA 0.134 57.977 58.000 -0.262 0.000 1.436 61 F CB -0.585 38.020 39.000 -0.659 0.000 1.074 61 F HN 0.127 nan 8.300 nan 0.000 0.553 62 A N 0.573 123.321 122.820 -0.120 0.000 1.873 62 A HA -0.282 4.038 4.320 0.000 0.000 0.218 62 A C 1.856 179.337 177.584 -0.171 0.000 1.193 62 A CA 2.253 54.241 52.037 -0.083 0.000 0.629 62 A CB -1.242 17.805 19.000 0.079 0.000 0.826 62 A HN 0.438 nan 8.150 nan 0.000 0.447 63 D N -0.173 120.157 120.400 -0.118 0.000 2.271 63 D HA -0.034 4.606 4.640 0.000 0.000 0.207 63 D C 2.120 178.323 176.300 -0.161 0.000 0.983 63 D CA 2.068 56.010 54.000 -0.096 0.000 0.878 63 D CB -0.141 40.631 40.800 -0.047 0.000 0.920 63 D HN 0.605 nan 8.370 nan 0.000 0.479 64 K N 0.368 120.576 120.400 -0.319 0.000 2.098 64 K HA 0.079 4.400 4.320 0.000 0.000 0.203 64 K C 2.123 178.496 176.600 -0.378 0.000 1.051 64 K CA 0.738 56.801 56.287 -0.373 0.000 0.957 64 K CB -0.926 31.248 32.500 -0.542 0.000 0.738 64 K HN 0.110 nan 8.250 nan 0.000 0.447 65 V N 1.394 121.009 119.914 -0.500 0.000 2.427 65 V HA -0.262 3.858 4.120 0.000 0.000 0.248 65 V C 2.818 178.917 176.094 0.009 0.000 1.051 65 V CA 2.065 64.251 62.300 -0.190 0.000 1.048 65 V CB -0.190 31.567 31.823 -0.111 0.000 0.666 65 V HN 0.702 nan 8.190 nan 0.000 0.456 66 Q N 0.629 120.404 119.800 -0.041 0.000 2.112 66 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 66 Q C 2.194 178.204 176.000 0.016 0.000 0.987 66 Q CA 2.705 58.518 55.803 0.016 0.000 0.858 66 Q CB -0.948 27.787 28.738 -0.005 0.000 0.905 66 Q HN 0.547 nan 8.270 nan 0.000 0.420 67 T N -0.227 114.304 114.554 -0.039 0.000 2.737 67 T HA -0.151 4.199 4.350 0.000 0.000 0.269 67 T C 1.426 176.085 174.700 -0.069 0.000 1.040 67 T CA 1.446 63.516 62.100 -0.050 0.000 1.142 67 T CB -0.422 68.404 68.868 -0.069 0.000 0.861 67 T HN 0.491 nan 8.240 nan 0.000 0.456 68 A N -0.526 122.243 122.820 -0.085 0.000 2.132 68 A HA 0.354 4.674 4.320 0.000 0.000 0.213 68 A C 0.528 177.857 177.584 -0.425 0.000 1.154 68 A CA 0.229 52.125 52.037 -0.236 0.000 0.753 68 A CB 0.047 18.899 19.000 -0.247 0.000 0.826 68 A HN 0.461 nan 8.150 nan 0.000 0.469 69 F N 0.061 119.991 119.950 -0.034 0.000 2.550 69 F HA 0.312 4.839 4.527 0.000 0.000 0.348 69 F C -1.701 174.084 175.800 -0.025 0.000 1.219 69 F CA -1.853 56.133 58.000 -0.023 0.000 1.203 69 F CB 1.721 40.710 39.000 -0.017 0.000 1.436 69 F HN 0.037 nan 8.300 nan 0.000 0.541 70 P HA -0.217 nan 4.420 nan 0.000 0.215 70 P C 1.115 178.452 177.300 0.062 0.000 1.153 70 P CA 1.534 64.664 63.100 0.050 0.000 0.853 70 P CB 0.376 32.084 31.700 0.013 0.000 0.788 71 Q N -0.476 119.370 119.800 0.077 0.000 2.369 71 Q HA 0.027 4.367 4.340 0.000 0.000 0.206 71 Q C 0.797 176.818 176.000 0.036 0.000 0.963 71 Q CA 0.494 56.330 55.803 0.055 0.000 0.894 71 Q CB -0.449 28.325 28.738 0.061 0.000 0.965 71 Q HN 0.197 nan 8.270 nan 0.000 0.475 72 V N 2.896 122.846 119.914 0.061 0.000 2.583 72 V HA 0.070 4.190 4.120 0.000 0.000 0.287 72 V C 0.537 176.588 176.094 -0.071 0.000 1.051 72 V CA -0.128 62.157 62.300 -0.026 0.000 1.010 72 V CB 1.020 32.824 31.823 -0.032 0.000 0.988 72 V HN 0.157 nan 8.190 nan 0.000 0.478 73 R N 3.774 124.160 120.500 -0.189 0.000 2.229 73 R HA 0.443 4.783 4.340 0.000 0.000 0.328 73 R C -1.115 174.999 176.300 -0.310 0.000 1.009 73 R CA -0.570 55.381 56.100 -0.248 0.000 0.864 73 R CB 1.319 31.355 30.300 -0.440 0.000 1.085 73 R HN 0.454 nan 8.270 nan 0.000 0.453 74 V N 4.757 124.608 119.914 -0.106 0.000 2.270 74 V HA 0.156 4.276 4.120 0.000 0.000 0.263 74 V C -0.381 175.810 176.094 0.161 0.000 1.066 74 V CA -0.682 61.609 62.300 -0.014 0.000 0.857 74 V CB -0.038 31.804 31.823 0.031 0.000 1.099 74 V HN 0.575 nan 8.190 nan 0.000 0.476 75 W N 3.581 124.887 121.300 0.010 0.000 2.376 75 W HA 0.485 5.145 4.660 0.000 0.000 0.322 75 W C 0.688 177.217 176.519 0.017 0.000 1.160 75 W CA -1.623 55.728 57.345 0.010 0.000 1.218 75 W CB 0.916 30.379 29.460 0.005 0.000 1.205 75 W HN 0.393 nan 8.180 nan 0.000 0.559 76 K N 2.100 122.636 120.400 0.227 0.000 3.129 76 K HA 0.134 4.455 4.320 0.000 0.000 0.224 76 K C -0.101 176.554 176.600 0.093 0.000 1.249 76 K CA -0.004 56.364 56.287 0.134 0.000 1.177 76 K CB -0.198 32.359 32.500 0.096 0.000 1.393 76 K HN 0.419 nan 8.250 nan 0.000 0.459 77 N N 0.284 119.051 118.700 0.112 0.000 2.328 77 N HA 0.050 4.790 4.740 0.000 0.000 0.247 77 N C 0.294 175.849 175.510 0.075 0.000 1.165 77 N CA -0.510 52.580 53.050 0.067 0.000 0.873 77 N CB 1.224 39.737 38.487 0.043 0.000 1.125 77 N HN 0.228 nan 8.380 nan 0.000 0.513 78 G N -0.320 108.528 108.800 0.080 0.000 2.554 78 G HA2 0.394 4.354 3.960 0.000 0.000 0.238 78 G HA3 0.394 4.354 3.960 0.000 0.000 0.238 78 G C 0.513 175.441 174.900 0.047 0.000 1.259 78 G CA -0.294 44.846 45.100 0.066 0.000 0.843 78 G HN 0.222 nan 8.290 nan 0.000 0.582 79 G N -0.659 108.164 108.800 0.039 0.000 2.890 79 G HA2 0.409 4.369 3.960 0.000 0.000 0.189 79 G HA3 0.409 4.369 3.960 0.000 0.000 0.189 79 G C 0.560 175.474 174.900 0.023 0.000 1.342 79 G CA -0.200 44.916 45.100 0.028 0.000 1.026 79 G HN 0.534 nan 8.290 nan 0.000 0.579 80 Q N -1.173 118.637 119.800 0.017 0.000 2.392 80 Q HA 0.176 4.516 4.340 0.000 0.000 0.219 80 Q C 0.479 176.486 176.000 0.011 0.000 0.895 80 Q CA 0.561 56.373 55.803 0.014 0.000 0.929 80 Q CB 0.782 29.527 28.738 0.011 0.000 1.077 80 Q HN 0.587 nan 8.270 nan 0.000 0.532 81 T N -3.030 111.530 114.554 0.010 0.000 2.887 81 T HA 0.362 4.712 4.350 0.000 0.000 0.288 81 T C 0.373 175.078 174.700 0.009 0.000 1.021 81 T CA -0.911 61.193 62.100 0.007 0.000 1.000 81 T CB 2.368 71.238 68.868 0.003 0.000 1.034 81 T HN 0.051 nan 8.240 nan 0.000 0.467 82 R N 1.419 121.923 120.500 0.006 0.000 2.117 82 R HA -0.166 4.174 4.340 0.000 0.000 0.243 82 R C 2.301 178.608 176.300 0.012 0.000 1.143 82 R CA 1.942 58.046 56.100 0.007 0.000 0.968 82 R CB -0.931 29.369 30.300 0.001 0.000 0.863 82 R HN 0.831 nan 8.270 nan 0.000 0.444 83 A N 0.574 123.398 122.820 0.007 0.000 1.933 83 A HA -0.198 4.122 4.320 0.000 0.000 0.218 83 A C 2.034 179.624 177.584 0.009 0.000 1.175 83 A CA 1.583 53.624 52.037 0.006 0.000 0.628 83 A CB -0.514 18.484 19.000 -0.003 0.000 0.814 83 A HN 0.593 nan 8.150 nan 0.000 0.444 84 E N -0.701 119.505 120.200 0.010 0.000 2.028 84 E HA -0.182 4.169 4.350 0.000 0.000 0.191 84 E C 2.280 178.898 176.600 0.029 0.000 0.988 84 E CA 1.818 58.227 56.400 0.014 0.000 0.799 84 E CB -0.188 29.520 29.700 0.012 0.000 0.755 84 E HN 0.728 nan 8.360 nan 0.000 0.447 85 T N -1.174 113.400 114.554 0.033 0.000 2.788 85 T HA -0.101 4.249 4.350 0.000 0.000 0.268 85 T C 1.966 176.704 174.700 0.062 0.000 1.044 85 T CA 1.397 63.527 62.100 0.050 0.000 1.139 85 T CB -0.363 68.533 68.868 0.047 0.000 0.867 85 T HN 0.016 nan 8.240 nan 0.000 0.454 86 V N 1.350 121.293 119.914 0.049 0.000 2.427 86 V HA -0.045 4.075 4.120 0.000 0.000 0.248 86 V C 2.945 179.081 176.094 0.071 0.000 1.051 86 V CA 2.100 64.434 62.300 0.056 0.000 1.048 86 V CB -0.809 31.040 31.823 0.042 0.000 0.666 86 V HN 0.508 nan 8.190 nan 0.000 0.456 87 R N 0.455 120.987 120.500 0.054 0.000 2.070 87 R HA -0.167 4.174 4.340 0.000 0.000 0.233 87 R C 2.253 178.609 176.300 0.094 0.000 1.137 87 R CA 1.984 58.117 56.100 0.056 0.000 0.945 87 R CB -0.288 30.022 30.300 0.015 0.000 0.845 87 R HN 0.490 nan 8.270 nan 0.000 0.430 88 N N -0.180 118.569 118.700 0.081 0.000 2.104 88 N HA -0.114 4.626 4.740 0.000 0.000 0.190 88 N C 1.651 177.235 175.510 0.124 0.000 1.024 88 N CA 1.557 54.656 53.050 0.083 0.000 0.853 88 N CB -0.669 37.857 38.487 0.065 0.000 1.008 88 N HN 0.441 nan 8.380 nan 0.000 0.424 89 G N 0.506 109.411 108.800 0.176 0.000 2.421 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 89 G C 1.715 176.780 174.900 0.276 0.000 1.171 89 G CA 0.692 45.965 45.100 0.287 0.000 0.775 89 G HN 0.207 nan 8.290 nan 0.000 0.543 90 V N 1.400 121.425 119.914 0.186 0.000 2.427 90 V HA -0.059 4.062 4.120 0.000 0.000 0.248 90 V C 3.299 179.473 176.094 0.133 0.000 1.051 90 V CA 1.862 64.261 62.300 0.165 0.000 1.048 90 V CB -0.611 31.313 31.823 0.169 0.000 0.666 90 V HN 0.474 nan 8.190 nan 0.000 0.456 91 A N 0.058 122.972 122.820 0.155 0.000 1.883 91 A HA -0.296 4.024 4.320 0.000 0.000 0.217 91 A C 2.307 179.879 177.584 -0.020 0.000 1.186 91 A CA 2.376 54.450 52.037 0.061 0.000 0.624 91 A CB -0.502 18.593 19.000 0.158 0.000 0.822 91 A HN 0.530 nan 8.150 nan 0.000 0.444 92 K N -0.350 120.042 120.400 -0.013 0.000 2.057 92 K HA -0.019 4.301 4.320 0.000 0.000 0.207 92 K C 1.810 178.392 176.600 -0.031 0.000 1.049 92 K CA 1.224 57.419 56.287 -0.152 0.000 0.931 92 K CB -0.346 31.880 32.500 -0.457 0.000 0.714 92 K HN 0.440 nan 8.250 nan 0.000 0.440 93 L N 0.702 122.052 121.223 0.212 0.000 2.187 93 L HA -0.207 4.133 4.340 0.000 0.000 0.213 93 L C 2.047 178.971 176.870 0.090 0.000 1.100 93 L CA 0.409 55.409 54.840 0.266 0.000 0.765 93 L CB -0.256 41.939 42.059 0.228 0.000 0.904 93 L HN 0.264 nan 8.230 nan 0.000 0.437 94 L N -0.882 120.344 121.223 0.005 0.000 2.071 94 L HA -0.087 4.254 4.340 0.000 0.000 0.201 94 L C 2.584 179.417 176.870 -0.060 0.000 1.076 94 L CA 1.472 56.278 54.840 -0.057 0.000 0.755 94 L CB -1.373 40.589 42.059 -0.162 0.000 0.915 94 L HN 0.233 nan 8.230 nan 0.000 0.445 95 E N -0.103 120.050 120.200 -0.078 0.000 2.058 95 E HA -0.218 4.132 4.350 0.000 0.000 0.194 95 E C 1.961 178.529 176.600 -0.053 0.000 0.997 95 E CA 1.931 58.288 56.400 -0.071 0.000 0.801 95 E CB -0.013 29.638 29.700 -0.082 0.000 0.746 95 E HN 0.322 nan 8.360 nan 0.000 0.450 96 T N -0.686 113.835 114.554 -0.055 0.000 2.721 96 T HA -0.153 4.197 4.350 0.000 0.000 0.268 96 T C 1.230 175.933 174.700 0.005 0.000 1.038 96 T CA 2.241 64.325 62.100 -0.027 0.000 1.145 96 T CB -0.536 68.329 68.868 -0.005 0.000 0.858 96 T HN 0.557 nan 8.240 nan 0.000 0.459 97 G N -0.129 108.678 108.800 0.010 0.000 2.157 97 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 97 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 97 G C 0.859 175.779 174.900 0.033 0.000 0.979 97 G CA 0.414 45.522 45.100 0.013 0.000 0.650 97 G HN 0.516 nan 8.290 nan 0.000 0.529 98 L N 0.031 121.292 121.223 0.064 0.000 2.156 98 L HA 0.382 4.723 4.340 0.000 0.000 0.208 98 L C 1.909 178.809 176.870 0.049 0.000 1.095 98 L CA 1.451 56.336 54.840 0.075 0.000 0.770 98 L CB -0.122 42.019 42.059 0.136 0.000 0.914 98 L HN 0.560 nan 8.230 nan 0.000 0.439 99 A N -0.502 122.346 122.820 0.048 0.000 2.330 99 A HA 0.729 5.049 4.320 0.000 0.000 0.327 99 A C -0.271 177.320 177.584 0.012 0.000 1.155 99 A CA -0.379 51.675 52.037 0.028 0.000 0.803 99 A CB 0.927 19.946 19.000 0.033 0.000 1.208 99 A HN 0.133 nan 8.150 nan 0.000 0.477 100 A N 1.011 123.836 122.820 0.009 0.000 2.264 100 A HA 0.557 4.877 4.320 0.000 0.000 0.304 100 A C 0.989 178.575 177.584 0.003 0.000 1.100 100 A CA -0.379 51.659 52.037 0.003 0.000 0.839 100 A CB 0.184 19.186 19.000 0.005 0.000 1.121 100 A HN 0.872 nan 8.150 nan 0.000 0.496 101 E N 0.279 120.479 120.200 -0.000 0.000 2.086 101 E HA -0.211 4.139 4.350 0.000 0.000 0.200 101 E C 1.814 178.425 176.600 0.018 0.000 1.012 101 E CA 2.322 58.725 56.400 0.005 0.000 0.812 101 E CB -0.475 29.228 29.700 0.005 0.000 0.743 101 E HN 0.889 nan 8.360 nan 0.000 0.453 102 T N -0.870 113.694 114.554 0.016 0.000 3.129 102 T HA 0.034 4.384 4.350 0.000 0.000 0.251 102 T C 0.434 175.145 174.700 0.018 0.000 1.117 102 T CA -0.252 61.860 62.100 0.020 0.000 1.034 102 T CB 0.110 68.987 68.868 0.015 0.000 0.968 102 T HN -0.184 nan 8.240 nan 0.000 0.526 103 D N 2.866 123.276 120.400 0.016 0.000 2.372 103 D HA 0.203 4.843 4.640 0.000 0.000 0.243 103 D C -0.092 176.217 176.300 0.015 0.000 1.121 103 D CA -0.067 53.939 54.000 0.011 0.000 0.898 103 D CB 0.559 41.364 40.800 0.008 0.000 1.202 103 D HN 0.208 nan 8.370 nan 0.000 0.428 104 N N 1.407 120.108 118.700 0.002 0.000 2.472 104 N HA 0.277 5.018 4.740 0.000 0.000 0.277 104 N C -0.238 175.261 175.510 -0.019 0.000 1.081 104 N CA -0.175 52.871 53.050 -0.006 0.000 0.973 104 N CB 1.260 39.730 38.487 -0.029 0.000 1.105 104 N HN 0.288 nan 8.380 nan 0.000 0.470 105 I N 2.920 123.488 120.570 -0.004 0.000 2.355 105 I HA 0.203 4.373 4.170 0.000 0.000 0.288 105 I C -0.604 175.486 176.117 -0.045 0.000 0.999 105 I CA -0.825 60.464 61.300 -0.019 0.000 1.163 105 I CB 1.231 39.248 38.000 0.029 0.000 1.316 105 I HN 0.121 nan 8.210 nan 0.000 0.454 106 L N 7.912 129.077 121.223 -0.098 0.000 2.314 106 L HA 0.274 4.615 4.340 0.000 0.000 0.275 106 L C 0.024 176.843 176.870 -0.086 0.000 1.068 106 L CA -0.288 54.487 54.840 -0.108 0.000 0.894 106 L CB 0.824 42.803 42.059 -0.134 0.000 1.275 106 L HN 0.261 nan 8.230 nan 0.000 0.432 107 V N 2.418 122.327 119.914 -0.009 0.000 2.439 107 V HA 0.165 4.286 4.120 0.000 0.000 0.271 107 V C -0.143 176.008 176.094 0.096 0.000 1.040 107 V CA -0.328 61.989 62.300 0.029 0.000 1.002 107 V CB 0.319 32.180 31.823 0.063 0.000 1.000 107 V HN 0.644 nan 8.190 nan 0.000 0.477 108 H N 2.782 121.835 119.070 -0.028 0.000 2.637 108 H HA 0.437 4.993 4.556 0.000 0.000 0.363 108 H C -0.535 174.815 175.328 0.037 0.000 1.131 108 H CA -0.798 55.273 56.048 0.038 0.000 1.183 108 H CB 1.489 31.336 29.762 0.143 0.000 1.637 108 H HN 0.626 nan 8.280 nan 0.000 0.531 109 D N 2.748 122.836 120.400 -0.520 0.000 2.458 109 D HA 0.109 4.749 4.640 0.000 0.000 0.243 109 D C 0.714 176.844 176.300 -0.284 0.000 1.146 109 D CA 0.634 54.420 54.000 -0.356 0.000 0.877 109 D CB 1.327 41.925 40.800 -0.338 0.000 1.176 109 D HN 0.735 nan 8.370 nan 0.000 0.461 110 A N 2.777 125.532 122.820 -0.109 0.000 2.067 110 A HA -0.002 4.318 4.320 0.000 0.000 0.219 110 A C 1.749 179.311 177.584 -0.037 0.000 1.158 110 A CA 1.484 53.499 52.037 -0.036 0.000 0.661 110 A CB -0.012 18.961 19.000 -0.044 0.000 0.801 110 A HN 0.544 nan 8.150 nan 0.000 0.452 111 A N -0.705 122.071 122.820 -0.074 0.000 2.275 111 A HA 0.201 4.522 4.320 0.000 0.000 0.212 111 A C 1.159 178.715 177.584 -0.047 0.000 1.201 111 A CA -0.300 51.707 52.037 -0.050 0.000 0.843 111 A CB -0.062 18.907 19.000 -0.051 0.000 0.873 111 A HN 0.393 nan 8.150 nan 0.000 0.492 112 R N 0.616 121.068 120.500 -0.080 0.000 3.171 112 R HA 0.143 4.483 4.340 0.000 0.000 0.241 112 R C 0.574 176.932 176.300 0.097 0.000 1.421 112 R CA 0.061 56.148 56.100 -0.021 0.000 1.444 112 R CB -0.303 29.953 30.300 -0.074 0.000 1.247 112 R HN 0.635 nan 8.270 nan 0.000 0.636 113 C N -1.894 117.431 119.300 0.041 0.000 2.576 113 C HA 0.182 4.643 4.460 0.000 0.000 0.267 113 C C 1.240 176.229 174.990 -0.001 0.000 1.364 113 C CA -0.710 58.332 59.018 0.039 0.000 1.723 113 C CB -1.180 26.565 27.740 0.009 0.000 1.778 113 C HN 0.662 nan 8.230 nan 0.000 0.572 114 C N 0.409 119.706 119.300 -0.006 0.000 2.994 114 C HA 0.386 4.846 4.460 0.000 0.000 0.284 114 C C 0.575 175.550 174.990 -0.025 0.000 1.404 114 C CA -0.635 58.366 59.018 -0.027 0.000 1.775 114 C CB -1.847 25.869 27.740 -0.040 0.000 2.458 114 C HN 0.707 nan 8.230 nan 0.000 0.593 115 L N 4.959 126.170 121.223 -0.019 0.000 2.660 115 L HA 0.206 4.546 4.340 0.000 0.000 0.272 115 L C -2.073 174.742 176.870 -0.092 0.000 1.194 115 L CA -0.151 54.661 54.840 -0.046 0.000 0.945 115 L CB -0.092 41.904 42.059 -0.105 0.000 1.212 115 L HN 0.072 nan 8.230 nan 0.000 0.490 116 P HA 0.047 nan 4.420 nan 0.000 0.271 116 P C 0.279 177.539 177.300 -0.067 0.000 1.218 116 P CA -0.205 62.864 63.100 -0.052 0.000 0.780 116 P CB 1.250 32.935 31.700 -0.025 0.000 0.901 117 S N 1.430 117.110 115.700 -0.033 0.000 2.423 117 S HA -0.184 4.287 4.470 0.000 0.000 0.231 117 S C 1.680 176.322 174.600 0.071 0.000 1.014 117 S CA 1.319 59.537 58.200 0.030 0.000 0.965 117 S CB -0.571 62.676 63.200 0.078 0.000 0.785 117 S HN 0.588 nan 8.310 nan 0.000 0.495 118 E N 0.157 120.377 120.200 0.032 0.000 2.152 118 E HA 0.038 4.389 4.350 0.000 0.000 0.192 118 E C 2.046 178.656 176.600 0.017 0.000 0.983 118 E CA 0.804 57.225 56.400 0.036 0.000 0.818 118 E CB -0.336 29.376 29.700 0.020 0.000 0.758 118 E HN 0.673 nan 8.360 nan 0.000 0.467 119 A N 0.822 123.637 122.820 -0.009 0.000 1.929 119 A HA -0.116 4.204 4.320 0.000 0.000 0.216 119 A C 2.081 179.635 177.584 -0.050 0.000 1.176 119 A CA 0.990 53.016 52.037 -0.019 0.000 0.628 119 A CB -0.526 18.463 19.000 -0.019 0.000 0.816 119 A HN 0.376 nan 8.150 nan 0.000 0.444 120 L N -0.128 121.029 121.223 -0.110 0.000 2.083 120 L HA -0.032 4.309 4.340 0.000 0.000 0.209 120 L C 2.542 179.308 176.870 -0.172 0.000 1.083 120 L CA 2.148 56.863 54.840 -0.208 0.000 0.752 120 L CB -0.743 41.068 42.059 -0.413 0.000 0.899 120 L HN 0.315 nan 8.230 nan 0.000 0.433 121 A N -0.312 122.476 122.820 -0.054 0.000 1.902 121 A HA -0.207 4.113 4.320 0.000 0.000 0.217 121 A C 2.444 180.040 177.584 0.020 0.000 1.181 121 A CA 1.742 53.818 52.037 0.064 0.000 0.623 121 A CB -0.549 18.537 19.000 0.142 0.000 0.818 121 A HN 0.510 nan 8.150 nan 0.000 0.443 122 R N -1.234 119.269 120.500 0.004 0.000 2.081 122 R HA -0.117 4.223 4.340 0.000 0.000 0.235 122 R C 2.165 178.454 176.300 -0.018 0.000 1.131 122 R CA 1.481 57.581 56.100 0.000 0.000 0.960 122 R CB -0.565 29.738 30.300 0.005 0.000 0.856 122 R HN 0.521 nan 8.270 nan 0.000 0.436 123 L N 1.102 122.303 121.223 -0.036 0.000 1.994 123 L HA -0.135 4.205 4.340 0.000 0.000 0.208 123 L C 2.032 178.867 176.870 -0.059 0.000 1.071 123 L CA 1.665 56.471 54.840 -0.056 0.000 0.745 123 L CB -0.293 41.726 42.059 -0.068 0.000 0.892 123 L HN 0.097 nan 8.230 nan 0.000 0.431 124 I N -0.419 120.121 120.570 -0.051 0.000 2.208 124 I HA -0.280 3.890 4.170 0.000 0.000 0.245 124 I C 2.500 178.606 176.117 -0.017 0.000 1.097 124 I CA 1.575 62.855 61.300 -0.034 0.000 1.363 124 I CB -0.246 37.746 38.000 -0.013 0.000 1.051 124 I HN 0.407 nan 8.210 nan 0.000 0.413 125 E N 0.863 121.060 120.200 -0.005 0.000 2.046 125 E HA -0.219 4.131 4.350 0.000 0.000 0.190 125 E C 2.130 178.723 176.600 -0.011 0.000 0.982 125 E CA 1.446 57.846 56.400 -0.000 0.000 0.800 125 E CB 0.004 29.709 29.700 0.010 0.000 0.756 125 E HN 0.457 nan 8.360 nan 0.000 0.449 126 Q N -1.185 118.603 119.800 -0.019 0.000 2.354 126 Q HA 0.201 4.541 4.340 0.000 0.000 0.203 126 Q C 1.376 177.353 176.000 -0.039 0.000 0.933 126 Q CA 0.871 56.660 55.803 -0.024 0.000 0.901 126 Q CB 0.562 29.286 28.738 -0.023 0.000 1.007 126 Q HN 0.328 nan 8.270 nan 0.000 0.495 127 A N -0.206 122.581 122.820 -0.055 0.000 2.358 127 A HA 0.271 4.591 4.320 0.000 0.000 0.223 127 A C 1.919 179.464 177.584 -0.066 0.000 1.218 127 A CA 0.489 52.481 52.037 -0.075 0.000 0.942 127 A CB 0.009 18.934 19.000 -0.125 0.000 1.005 127 A HN 0.349 nan 8.150 nan 0.000 0.514 128 G N 0.537 109.307 108.800 -0.050 0.000 2.450 128 G HA2 -0.201 3.760 3.960 0.000 0.000 0.220 128 G HA3 -0.201 3.760 3.960 0.000 0.000 0.220 128 G C 0.971 175.859 174.900 -0.021 0.000 1.130 128 G CA 1.037 46.115 45.100 -0.037 0.000 0.760 128 G HN 0.491 nan 8.290 nan 0.000 0.557 129 N N 0.444 119.134 118.700 -0.016 0.000 2.204 129 N HA 0.287 5.027 4.740 0.000 0.000 0.219 129 N C 0.089 175.596 175.510 -0.005 0.000 1.151 129 N CA 0.112 53.158 53.050 -0.007 0.000 0.867 129 N CB 1.160 39.645 38.487 -0.004 0.000 1.043 129 N HN 0.267 nan 8.380 nan 0.000 0.516 130 A N 0.176 122.990 122.820 -0.009 0.000 2.288 130 A HA 0.683 5.003 4.320 0.000 0.000 0.320 130 A C 1.207 178.800 177.584 0.016 0.000 1.217 130 A CA -0.447 51.590 52.037 -0.000 0.000 0.840 130 A CB 0.988 19.983 19.000 -0.009 0.000 1.179 130 A HN 0.150 nan 8.150 nan 0.000 0.504 131 A N 1.918 124.753 122.820 0.025 0.000 1.978 131 A HA -0.144 4.176 4.320 0.000 0.000 0.220 131 A C 1.790 179.418 177.584 0.074 0.000 1.170 131 A CA 1.840 53.902 52.037 0.042 0.000 0.636 131 A CB -0.307 18.712 19.000 0.031 0.000 0.810 131 A HN 0.886 nan 8.150 nan 0.000 0.448 132 E N -0.335 119.907 120.200 0.069 0.000 2.358 132 E HA 0.269 4.619 4.350 0.000 0.000 0.195 132 E C 1.126 177.852 176.600 0.210 0.000 1.010 132 E CA 0.883 57.350 56.400 0.112 0.000 0.856 132 E CB -0.899 28.842 29.700 0.068 0.000 0.795 132 E HN 1.097 nan 8.360 nan 0.000 0.504 133 G N -0.038 108.827 108.800 0.108 0.000 2.615 133 G HA2 0.131 4.091 3.960 0.000 0.000 0.218 133 G HA3 0.131 4.091 3.960 0.000 0.000 0.218 133 G C 0.083 174.915 174.900 -0.114 0.000 1.339 133 G CA -0.000 45.076 45.100 -0.039 0.000 0.884 133 G HN 0.949 nan 8.290 nan 0.000 0.559 134 G N -1.553 107.038 108.800 -0.349 0.000 2.368 134 G HA2 0.798 4.758 3.960 0.000 0.000 0.293 134 G HA3 0.798 4.758 3.960 0.000 0.000 0.293 134 G C -0.861 173.856 174.900 -0.306 0.000 1.467 134 G CA 0.260 45.219 45.100 -0.236 0.000 0.804 134 G HN 2.210 nan 8.290 nan 0.000 0.535 135 I N -2.097 118.373 120.570 -0.168 0.000 2.894 135 I HA 0.718 4.889 4.170 0.000 0.000 0.302 135 I C -0.747 175.331 176.117 -0.064 0.000 1.188 135 I CA -1.417 59.815 61.300 -0.113 0.000 1.014 135 I CB 2.173 40.148 38.000 -0.042 0.000 1.242 135 I HN 0.453 nan 8.210 nan 0.000 0.430 136 L N 3.876 125.088 121.223 -0.018 0.000 2.380 136 L HA 0.742 5.083 4.340 0.000 0.000 0.273 136 L C 0.267 177.175 176.870 0.065 0.000 1.138 136 L CA -0.118 54.737 54.840 0.024 0.000 0.832 136 L CB 1.194 43.278 42.059 0.041 0.000 1.124 136 L HN 0.928 nan 8.230 nan 0.000 0.454 137 A N 2.858 125.755 122.820 0.129 0.000 2.604 137 A HA 0.691 5.012 4.320 0.000 0.000 0.295 137 A C -1.096 176.728 177.584 0.400 0.000 1.067 137 A CA -0.544 51.635 52.037 0.238 0.000 0.683 137 A CB 1.941 21.069 19.000 0.212 0.000 1.281 137 A HN 0.489 nan 8.150 nan 0.000 0.407 138 V N -0.890 119.209 119.914 0.308 0.000 2.495 138 V HA 0.812 4.933 4.120 0.000 0.000 0.298 138 V C -3.036 173.025 176.094 -0.055 0.000 1.031 138 V CA -2.655 59.733 62.300 0.147 0.000 0.871 138 V CB 1.378 33.227 31.823 0.044 0.000 0.988 138 V HN 0.614 nan 8.190 nan 0.000 0.432 139 P HA 0.127 nan 4.420 nan 0.000 0.265 139 P C -0.185 176.892 177.300 -0.370 0.000 1.193 139 P CA 0.060 62.657 63.100 -0.839 0.000 0.765 139 P CB 0.619 31.740 31.700 -0.964 0.000 0.823 140 V N 3.512 123.251 119.914 -0.291 0.000 2.397 140 V HA 0.128 4.249 4.120 0.000 0.000 0.262 140 V C 1.440 177.449 176.094 -0.142 0.000 1.047 140 V CA 0.879 63.092 62.300 -0.145 0.000 1.003 140 V CB -0.273 31.503 31.823 -0.079 0.000 1.037 140 V HN 0.713 nan 8.190 nan 0.000 0.480 141 A N 3.739 126.490 122.820 -0.116 0.000 2.115 141 A HA 0.161 4.482 4.320 0.000 0.000 0.211 141 A C 0.769 178.315 177.584 -0.064 0.000 1.169 141 A CA 0.133 52.111 52.037 -0.097 0.000 0.787 141 A CB 0.048 18.992 19.000 -0.092 0.000 0.858 141 A HN 0.672 nan 8.150 nan 0.000 0.474 142 D N 0.534 120.904 120.400 -0.050 0.000 2.253 142 D HA 0.332 4.972 4.640 0.000 0.000 0.249 142 D C -0.174 176.109 176.300 -0.029 0.000 1.049 142 D CA 0.184 54.164 54.000 -0.034 0.000 0.929 142 D CB 0.902 41.686 40.800 -0.026 0.000 1.176 142 D HN -0.011 nan 8.370 nan 0.000 0.437 143 T N 1.397 115.938 114.554 -0.022 0.000 2.934 143 T HA 0.098 4.448 4.350 0.000 0.000 0.306 143 T C 0.525 175.217 174.700 -0.013 0.000 1.042 143 T CA 0.061 62.151 62.100 -0.017 0.000 1.145 143 T CB 0.142 69.002 68.868 -0.013 0.000 0.982 143 T HN 0.064 nan 8.240 nan 0.000 0.544 144 L N 3.901 125.118 121.223 -0.010 0.000 2.307 144 L HA 0.498 4.838 4.340 0.000 0.000 0.282 144 L C 0.197 177.065 176.870 -0.003 0.000 1.051 144 L CA -0.865 53.972 54.840 -0.006 0.000 0.804 144 L CB 1.005 43.062 42.059 -0.003 0.000 1.197 144 L HN 0.364 nan 8.230 nan 0.000 0.431 145 K N 3.332 123.731 120.400 -0.002 0.000 2.378 145 K HA 0.445 4.766 4.320 0.000 0.000 0.252 145 K C -0.798 175.803 176.600 0.001 0.000 0.931 145 K CA -0.667 55.620 56.287 -0.001 0.000 0.794 145 K CB 2.261 34.760 32.500 -0.002 0.000 1.181 145 K HN 0.429 nan 8.250 nan 0.000 0.425 146 R N 1.070 121.571 120.500 0.001 0.000 2.297 146 R HA 0.588 4.928 4.340 0.000 0.000 0.308 146 R C -0.663 175.638 176.300 0.001 0.000 1.029 146 R CA -0.296 55.806 56.100 0.002 0.000 0.929 146 R CB 0.940 31.242 30.300 0.003 0.000 1.046 146 R HN 0.749 nan 8.270 nan 0.000 0.461 147 A N 3.219 126.040 122.820 0.001 0.000 2.306 147 A HA 0.284 4.605 4.320 0.000 0.000 0.330 147 A C -0.091 177.494 177.584 0.001 0.000 1.146 147 A CA -0.543 51.494 52.037 0.001 0.000 0.827 147 A CB 1.502 20.502 19.000 0.001 0.000 1.178 147 A HN 0.991 nan 8.150 nan 0.000 0.490 148 E N 0.199 120.399 120.200 0.000 0.000 2.406 148 E HA 0.210 4.560 4.350 0.000 0.000 0.200 148 E C 0.219 176.819 176.600 0.000 0.000 1.034 148 E CA 0.388 56.789 56.400 0.001 0.000 1.057 148 E CB 0.744 30.445 29.700 0.000 0.000 1.751 148 E HN 0.529 nan 8.360 nan 0.000 0.525 149 S N -0.786 114.914 115.700 -0.000 0.000 2.422 149 S HA 0.428 4.898 4.470 0.000 0.000 0.226 149 S C -0.032 174.568 174.600 -0.000 0.000 1.242 149 S CA 0.419 58.619 58.200 -0.000 0.000 1.231 149 S CB 0.469 63.669 63.200 -0.000 0.000 1.067 149 S HN 0.612 nan 8.310 nan 0.000 0.462 150 G N 1.856 110.656 108.800 -0.000 0.000 2.176 150 G HA2 -0.176 3.784 3.960 0.000 0.000 0.232 150 G HA3 -0.176 3.784 3.960 0.000 0.000 0.232 150 G C -0.294 174.606 174.900 -0.001 0.000 0.986 150 G CA 0.174 45.273 45.100 -0.001 0.000 0.643 150 G HN 0.675 nan 8.290 nan 0.000 0.522 151 Q N -0.352 119.448 119.800 -0.001 0.000 2.451 151 Q HA 0.768 5.108 4.340 0.000 0.000 0.281 151 Q C -0.125 175.875 176.000 -0.001 0.000 1.099 151 Q CA -1.379 54.423 55.803 -0.001 0.000 0.806 151 Q CB 1.791 30.529 28.738 -0.001 0.000 1.419 151 Q HN 0.260 nan 8.270 nan 0.000 0.427 152 I N 2.174 122.743 120.570 -0.001 0.000 2.517 152 I HA -0.007 4.164 4.170 0.000 0.000 0.285 152 I C 0.822 176.939 176.117 -0.001 0.000 1.106 152 I CA 0.058 61.357 61.300 -0.001 0.000 1.402 152 I CB 0.843 38.842 38.000 -0.002 0.000 1.399 152 I HN 0.911 nan 8.210 nan 0.000 0.535 153 S N 4.304 120.004 115.700 -0.000 0.000 2.497 153 S HA 0.515 4.986 4.470 0.000 0.000 0.218 153 S C 0.514 175.114 174.600 0.000 0.000 1.023 153 S CA 0.135 58.335 58.200 0.000 0.000 0.913 153 S CB 0.592 63.792 63.200 0.001 0.000 0.800 153 S HN 0.798 nan 8.310 nan 0.000 0.505 154 A N 0.137 122.957 122.820 0.000 0.000 2.586 154 A HA 0.629 4.949 4.320 0.000 0.000 0.291 154 A C -1.011 176.573 177.584 0.000 0.000 1.062 154 A CA -0.630 51.407 52.037 0.000 0.000 0.666 154 A CB 0.565 19.566 19.000 0.001 0.000 1.281 154 A HN 0.034 nan 8.150 nan 0.000 0.421 155 T N 1.435 115.989 114.554 -0.000 0.000 2.801 155 T HA 0.482 4.832 4.350 0.000 0.000 0.306 155 T C -0.216 174.485 174.700 0.000 0.000 1.020 155 T CA 0.015 62.114 62.100 -0.001 0.000 0.948 155 T CB 0.501 69.368 68.868 -0.002 0.000 0.962 155 T HN 1.546 nan 8.240 nan 0.000 0.465 156 V N 3.781 123.696 119.914 0.001 0.000 2.607 156 V HA 0.396 4.516 4.120 0.000 0.000 0.289 156 V C 0.162 176.257 176.094 0.003 0.000 1.053 156 V CA -0.758 61.544 62.300 0.003 0.000 0.996 156 V CB 1.321 33.148 31.823 0.006 0.000 0.995 156 V HN 0.748 nan 8.190 nan 0.000 0.476 157 D N 4.950 125.352 120.400 0.004 0.000 2.458 157 D HA 0.108 4.748 4.640 0.000 0.000 0.243 157 D C 1.048 177.351 176.300 0.005 0.000 1.146 157 D CA 0.003 54.005 54.000 0.004 0.000 0.877 157 D CB 0.760 41.564 40.800 0.007 0.000 1.176 157 D HN 0.745 nan 8.370 nan 0.000 0.461 158 R N 2.440 122.939 120.500 -0.002 0.000 2.427 158 R HA 0.091 4.431 4.340 0.000 0.000 0.262 158 R C -0.025 176.272 176.300 -0.005 0.000 0.943 158 R CA -0.427 55.671 56.100 -0.004 0.000 1.081 158 R CB -0.686 29.603 30.300 -0.018 0.000 1.166 158 R HN 0.234 nan 8.270 nan 0.000 0.534 159 S N 0.710 116.411 115.700 0.002 0.000 2.544 159 S HA 0.288 4.758 4.470 0.000 0.000 0.290 159 S C 1.023 175.643 174.600 0.033 0.000 1.276 159 S CA 1.260 59.465 58.200 0.008 0.000 1.075 159 S CB -0.119 63.088 63.200 0.012 0.000 0.849 159 S HN 0.733 nan 8.310 nan 0.000 0.494 160 G N 3.778 112.602 108.800 0.040 0.000 2.168 160 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 160 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 160 G C -0.020 175.000 174.900 0.200 0.000 0.997 160 G CA 0.475 45.645 45.100 0.116 0.000 0.708 160 G HN 0.665 nan 8.290 nan 0.000 0.520 161 L N -1.471 119.816 121.223 0.106 0.000 2.343 161 L HA 0.819 5.159 4.340 0.000 0.000 0.275 161 L C 0.129 177.062 176.870 0.106 0.000 1.056 161 L CA -1.029 53.908 54.840 0.162 0.000 0.804 161 L CB 1.044 43.149 42.059 0.077 0.000 1.203 161 L HN 0.149 nan 8.230 nan 0.000 0.440 162 W N 0.404 121.709 121.300 0.009 0.000 3.033 162 W HA 0.473 5.134 4.660 0.001 0.000 0.336 162 W C -0.657 175.868 176.519 0.010 0.000 1.173 162 W CA -0.421 56.929 57.345 0.010 0.000 1.185 162 W CB 1.456 30.924 29.460 0.012 0.000 1.425 162 W HN 0.282 nan 8.180 nan 0.000 0.536 163 Q N 1.607 121.552 119.800 0.241 0.000 2.307 163 Q HA 0.663 5.004 4.340 0.000 0.000 0.262 163 Q C -0.222 175.876 176.000 0.164 0.000 0.961 163 Q CA -0.685 55.209 55.803 0.150 0.000 0.882 163 Q CB 1.822 30.610 28.738 0.083 0.000 1.264 163 Q HN 0.512 nan 8.270 nan 0.000 0.446 164 A N 3.513 126.406 122.820 0.121 0.000 2.409 164 A HA 0.284 4.604 4.320 0.000 0.000 0.262 164 A C -0.237 177.390 177.584 0.073 0.000 1.113 164 A CA -0.091 52.004 52.037 0.095 0.000 0.790 164 A CB 0.490 19.532 19.000 0.071 0.000 1.046 164 A HN 0.773 nan 8.150 nan 0.000 0.496 165 Q N -0.017 119.826 119.800 0.072 0.000 2.990 165 Q HA 0.720 5.060 4.340 0.000 0.000 0.255 165 Q C -0.183 175.853 176.000 0.059 0.000 1.040 165 Q CA -0.672 55.166 55.803 0.058 0.000 0.897 165 Q CB 1.442 30.221 28.738 0.069 0.000 1.429 165 Q HN 0.843 nan 8.270 nan 0.000 0.497 166 T N -2.254 112.348 114.554 0.080 0.000 2.906 166 T HA 0.599 4.949 4.350 0.000 0.000 0.295 166 T C -2.808 172.072 174.700 0.300 0.000 1.075 166 T CA -2.245 59.938 62.100 0.138 0.000 1.005 166 T CB 1.687 70.593 68.868 0.064 0.000 1.136 166 T HN 0.138 nan 8.240 nan 0.000 0.498 167 P HA 0.264 nan 4.420 nan 0.000 0.272 167 P C -0.845 176.483 177.300 0.047 0.000 1.240 167 P CA -0.469 62.756 63.100 0.209 0.000 0.791 167 P CB 0.306 32.076 31.700 0.117 0.000 0.978 168 Q N 1.095 120.899 119.800 0.007 0.000 2.381 168 Q HA 0.383 4.723 4.340 0.000 0.000 0.263 168 Q C -1.081 174.756 176.000 -0.271 0.000 1.030 168 Q CA -0.929 54.819 55.803 -0.093 0.000 0.772 168 Q CB 1.521 30.314 28.738 0.092 0.000 1.232 168 Q HN 0.288 nan 8.270 nan 0.000 0.476 169 L N 3.807 124.708 121.223 -0.537 0.000 2.257 169 L HA 0.603 4.944 4.340 0.000 0.000 0.290 169 L C -1.724 174.613 176.870 -0.888 0.000 1.044 169 L CA -0.114 54.421 54.840 -0.507 0.000 0.810 169 L CB -0.178 41.703 42.059 -0.298 0.000 1.193 169 L HN 0.446 nan 8.230 nan 0.000 0.425 170 F N 1.760 121.705 119.950 -0.008 0.000 2.626 170 F HA 0.458 4.985 4.527 0.000 0.000 0.311 170 F C 0.227 176.026 175.800 -0.001 0.000 1.088 170 F CA -0.834 57.163 58.000 -0.005 0.000 0.949 170 F CB 1.593 40.593 39.000 0.000 0.000 1.322 170 F HN 0.384 nan 8.300 nan 0.000 0.461 171 Q N 0.883 120.812 119.800 0.215 0.000 2.361 171 Q HA 0.253 4.593 4.340 0.000 0.000 0.276 171 Q C 0.914 176.985 176.000 0.119 0.000 1.022 171 Q CA 0.294 56.168 55.803 0.118 0.000 0.898 171 Q CB 1.367 30.161 28.738 0.093 0.000 1.246 171 Q HN 0.867 nan 8.270 nan 0.000 0.410 172 A N 3.232 126.101 122.820 0.081 0.000 1.873 172 A HA -0.218 4.103 4.320 0.000 0.000 0.218 172 A C 1.934 179.569 177.584 0.084 0.000 1.193 172 A CA 2.111 54.194 52.037 0.076 0.000 0.629 172 A CB -1.252 17.774 19.000 0.042 0.000 0.826 172 A HN 0.976 nan 8.150 nan 0.000 0.447 173 G N -0.592 108.245 108.800 0.063 0.000 2.422 173 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 173 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 173 G C 1.500 176.452 174.900 0.087 0.000 1.146 173 G CA 1.200 46.342 45.100 0.070 0.000 0.769 173 G HN 0.527 nan 8.290 nan 0.000 0.547 174 L N -0.049 121.215 121.223 0.067 0.000 2.027 174 L HA 0.112 4.453 4.340 0.000 0.000 0.206 174 L C 2.525 179.395 176.870 0.001 0.000 1.074 174 L CA 1.501 56.359 54.840 0.031 0.000 0.745 174 L CB -0.500 41.582 42.059 0.037 0.000 0.898 174 L HN 0.181 nan 8.230 nan 0.000 0.433 175 L N -0.920 120.328 121.223 0.041 0.000 2.056 175 L HA -0.212 4.128 4.340 0.000 0.000 0.207 175 L C 2.575 179.468 176.870 0.038 0.000 1.078 175 L CA 2.095 56.941 54.840 0.009 0.000 0.749 175 L CB -0.841 41.278 42.059 0.099 0.000 0.901 175 L HN 0.532 nan 8.230 nan 0.000 0.433 176 H N -1.008 118.061 119.070 -0.002 0.000 2.353 176 H HA -0.199 4.357 4.556 0.000 0.000 0.298 176 H C 2.514 177.831 175.328 -0.018 0.000 1.103 176 H CA 2.278 58.325 56.048 -0.002 0.000 1.293 176 H CB 0.047 29.814 29.762 0.008 0.000 1.372 176 H HN 0.145 nan 8.280 nan 0.000 0.501 177 R N -0.085 120.410 120.500 -0.008 0.000 2.090 177 R HA 0.122 4.462 4.340 0.000 0.000 0.228 177 R C 2.529 178.765 176.300 -0.107 0.000 1.110 177 R CA 1.128 57.183 56.100 -0.075 0.000 0.973 177 R CB -1.186 29.110 30.300 -0.007 0.000 0.869 177 R HN 0.573 nan 8.270 nan 0.000 0.440 178 A N 0.288 123.047 122.820 -0.102 0.000 2.070 178 A HA 0.152 4.472 4.320 0.000 0.000 0.220 178 A C 2.084 179.597 177.584 -0.118 0.000 1.159 178 A CA 1.272 53.235 52.037 -0.123 0.000 0.656 178 A CB -0.281 18.613 19.000 -0.177 0.000 0.800 178 A HN 0.489 nan 8.150 nan 0.000 0.453 179 L N -0.874 120.274 121.223 -0.125 0.000 2.628 179 L HA 0.271 4.611 4.340 0.000 0.000 0.229 179 L C 1.322 178.107 176.870 -0.141 0.000 1.137 179 L CA -0.154 54.617 54.840 -0.115 0.000 0.909 179 L CB -0.313 41.696 42.059 -0.084 0.000 1.137 179 L HN 0.388 nan 8.230 nan 0.000 0.470 187 I N 1.287 121.848 120.570 -0.015 0.000 2.525 187 I HA 0.551 4.721 4.170 0.000 0.000 0.301 187 I C 1.432 177.543 176.117 -0.009 0.000 0.992 187 I CA -0.474 60.816 61.300 -0.016 0.000 1.162 187 I CB 2.378 40.363 38.000 -0.025 0.000 1.332 187 I HN 0.444 nan 8.210 nan 0.000 0.458 188 T N 0.204 114.755 114.554 -0.005 0.000 3.422 188 T HA 0.193 4.543 4.350 0.000 0.000 0.192 188 T C 0.023 174.727 174.700 0.008 0.000 0.857 188 T CA -0.318 61.783 62.100 0.003 0.000 1.400 188 T CB -0.305 68.568 68.868 0.008 0.000 1.864 188 T HN 0.566 nan 8.240 nan 0.000 0.415 189 D N 1.247 121.657 120.400 0.017 0.000 2.423 189 D HA 0.279 4.919 4.640 0.000 0.000 0.255 189 D C 0.796 177.116 176.300 0.035 0.000 1.174 189 D CA -0.544 53.476 54.000 0.033 0.000 1.008 189 D CB 0.692 41.521 40.800 0.048 0.000 1.101 189 D HN 0.203 nan 8.370 nan 0.000 0.516 190 E N 0.188 120.429 120.200 0.068 0.000 2.118 190 E HA -0.099 4.251 4.350 0.000 0.000 0.195 190 E C 1.987 178.586 176.600 -0.003 0.000 0.992 190 E CA 1.994 58.431 56.400 0.060 0.000 0.804 190 E CB -0.739 29.069 29.700 0.179 0.000 0.741 190 E HN 0.587 nan 8.360 nan 0.000 0.458 191 A N 0.838 123.739 122.820 0.135 0.000 1.948 191 A HA -0.249 4.071 4.320 0.000 0.000 0.220 191 A C 2.314 179.876 177.584 -0.036 0.000 1.177 191 A CA 2.227 54.320 52.037 0.094 0.000 0.636 191 A CB -0.864 18.253 19.000 0.194 0.000 0.815 191 A HN 0.365 nan 8.150 nan 0.000 0.449 192 S N -0.325 115.362 115.700 -0.021 0.000 2.428 192 S HA 0.181 4.651 4.470 0.000 0.000 0.230 192 S C 1.981 176.540 174.600 -0.068 0.000 1.014 192 S CA 1.088 59.268 58.200 -0.034 0.000 0.957 192 S CB -0.458 62.733 63.200 -0.014 0.000 0.784 192 S HN 0.858 nan 8.310 nan 0.000 0.499 193 A N 1.251 124.014 122.820 -0.094 0.000 1.968 193 A HA 0.180 4.500 4.320 0.000 0.000 0.217 193 A C 2.305 179.791 177.584 -0.163 0.000 1.169 193 A CA 1.352 53.320 52.037 -0.115 0.000 0.638 193 A CB -0.775 18.155 19.000 -0.116 0.000 0.812 193 A HN 0.453 nan 8.150 nan 0.000 0.446 194 V N -0.119 119.644 119.914 -0.250 0.000 2.488 194 V HA -0.186 3.934 4.120 0.000 0.000 0.246 194 V C 2.264 178.255 176.094 -0.171 0.000 1.046 194 V CA 1.911 64.029 62.300 -0.302 0.000 1.053 194 V CB -0.774 30.675 31.823 -0.623 0.000 0.679 194 V HN 0.613 nan 8.190 nan 0.000 0.458 195 E N 0.383 120.508 120.200 -0.124 0.000 2.130 195 E HA -0.261 4.089 4.350 0.000 0.000 0.196 195 E C 2.156 178.722 176.600 -0.058 0.000 0.998 195 E CA 1.314 57.673 56.400 -0.068 0.000 0.806 195 E CB -0.190 29.484 29.700 -0.042 0.000 0.738 195 E HN 0.562 nan 8.360 nan 0.000 0.459 196 K N 0.112 120.474 120.400 -0.064 0.000 2.280 196 K HA -0.117 4.204 4.320 0.000 0.000 0.202 196 K C 1.416 177.985 176.600 -0.051 0.000 1.047 196 K CA 0.509 56.765 56.287 -0.052 0.000 0.942 196 K CB 0.075 32.543 32.500 -0.052 0.000 0.739 196 K HN 0.054 nan 8.250 nan 0.000 0.457 197 L N -0.175 121.009 121.223 -0.064 0.000 2.552 197 L HA 0.066 4.406 4.340 0.000 0.000 0.227 197 L C 1.244 178.090 176.870 -0.041 0.000 1.146 197 L CA 1.196 56.003 54.840 -0.055 0.000 0.858 197 L CB -0.638 41.379 42.059 -0.071 0.000 0.969 197 L HN 0.460 nan 8.230 nan 0.000 0.451 198 G N -0.952 107.825 108.800 -0.038 0.000 2.132 198 G HA2 -0.208 3.752 3.960 0.000 0.000 0.234 198 G HA3 -0.208 3.752 3.960 0.000 0.000 0.234 198 G C 0.139 175.024 174.900 -0.024 0.000 0.989 198 G CA 0.164 45.249 45.100 -0.026 0.000 0.676 198 G HN 0.124 nan 8.290 nan 0.000 0.522 199 V N 0.740 120.634 119.914 -0.033 0.000 2.472 199 V HA 0.609 4.729 4.120 0.000 0.000 0.290 199 V C 0.637 176.723 176.094 -0.013 0.000 1.037 199 V CA -0.754 61.533 62.300 -0.022 0.000 0.908 199 V CB 1.617 33.420 31.823 -0.033 0.000 0.985 199 V HN 0.329 nan 8.190 nan 0.000 0.454 200 R N 4.523 125.024 120.500 0.003 0.000 2.275 200 R HA 0.430 4.771 4.340 0.000 0.000 0.326 200 R C -2.672 173.645 176.300 0.028 0.000 0.973 200 R CA -1.601 54.502 56.100 0.005 0.000 0.854 200 R CB 1.404 31.699 30.300 -0.008 0.000 1.156 200 R HN 0.478 nan 8.270 nan 0.000 0.487 201 P HA 0.101 nan 4.420 nan 0.000 0.274 201 P C -0.225 177.070 177.300 -0.007 0.000 1.231 201 P CA -0.332 62.832 63.100 0.106 0.000 0.790 201 P CB 0.714 32.573 31.700 0.265 0.000 0.951 202 L N 1.445 122.641 121.223 -0.045 0.000 2.453 202 L HA 0.293 4.633 4.340 0.000 0.000 0.261 202 L C 0.321 177.083 176.870 -0.180 0.000 1.179 202 L CA -0.474 54.299 54.840 -0.111 0.000 0.813 202 L CB 0.006 42.010 42.059 -0.092 0.000 1.110 202 L HN 0.168 nan 8.230 nan 0.000 0.466 203 L N 2.811 123.856 121.223 -0.296 0.000 2.276 203 L HA 0.434 4.774 4.340 0.000 0.000 0.286 203 L C -0.650 176.025 176.870 -0.325 0.000 1.024 203 L CA -0.261 54.307 54.840 -0.452 0.000 0.826 203 L CB 1.440 42.882 42.059 -1.028 0.000 1.211 203 L HN 0.377 nan 8.230 nan 0.000 0.422 204 I N 2.467 122.939 120.570 -0.164 0.000 2.460 204 I HA 0.225 4.395 4.170 0.000 0.000 0.298 204 I C 0.263 176.414 176.117 0.057 0.000 0.989 204 I CA -0.478 60.794 61.300 -0.047 0.000 1.173 204 I CB 1.725 39.698 38.000 -0.045 0.000 1.338 204 I HN 0.483 nan 8.210 nan 0.000 0.456 205 Q N 3.405 123.277 119.800 0.120 0.000 2.263 205 Q HA 0.320 4.660 4.340 0.000 0.000 0.289 205 Q C 0.283 176.350 176.000 0.111 0.000 1.061 205 Q CA 0.693 56.602 55.803 0.176 0.000 0.927 205 Q CB 0.750 29.573 28.738 0.141 0.000 1.154 205 Q HN 0.816 nan 8.270 nan 0.000 0.378 206 G N 2.605 111.481 108.800 0.127 0.000 3.022 206 G HA2 0.386 4.346 3.960 0.000 0.000 0.157 206 G HA3 0.386 4.346 3.960 0.000 0.000 0.157 206 G C -0.908 174.026 174.900 0.057 0.000 1.468 206 G CA -0.011 45.138 45.100 0.082 0.000 1.058 206 G HN 0.718 nan 8.290 nan 0.000 0.581 207 D N -2.776 117.651 120.400 0.045 0.000 2.706 207 D HA 0.358 4.998 4.640 0.000 0.000 0.227 207 D C 0.886 177.198 176.300 0.019 0.000 1.233 207 D CA 0.064 54.079 54.000 0.026 0.000 0.768 207 D CB 1.733 42.543 40.800 0.016 0.000 1.490 207 D HN 0.416 nan 8.370 nan 0.000 0.458 208 A N 2.735 125.560 122.820 0.009 0.000 2.070 208 A HA -0.149 4.171 4.320 0.000 0.000 0.220 208 A C 1.728 179.313 177.584 0.001 0.000 1.159 208 A CA 1.273 53.312 52.037 0.004 0.000 0.656 208 A CB -0.208 18.791 19.000 -0.002 0.000 0.800 208 A HN 0.584 nan 8.150 nan 0.000 0.453 209 R N -0.548 119.951 120.500 -0.002 0.000 2.276 209 R HA -0.005 4.335 4.340 0.000 0.000 0.203 209 R C 0.667 176.965 176.300 -0.004 0.000 1.017 209 R CA 0.723 56.818 56.100 -0.009 0.000 1.010 209 R CB -0.267 30.024 30.300 -0.015 0.000 0.900 209 R HN 0.395 nan 8.270 nan 0.000 0.469 210 N N 1.183 119.889 118.700 0.010 0.000 3.052 210 N HA 0.086 4.826 4.740 0.000 0.000 0.302 210 N C -0.775 174.747 175.510 0.021 0.000 1.332 210 N CA -0.048 53.017 53.050 0.025 0.000 1.129 210 N CB 0.003 38.516 38.487 0.044 0.000 1.436 210 N HN 0.048 nan 8.380 nan 0.000 0.536 211 L N -0.364 120.862 121.223 0.005 0.000 2.379 211 L HA 0.570 4.911 4.340 0.000 0.000 0.269 211 L C 0.678 177.541 176.870 -0.012 0.000 1.084 211 L CA -0.921 53.919 54.840 -0.002 0.000 0.802 211 L CB 0.151 42.208 42.059 -0.004 0.000 1.175 211 L HN 0.272 nan 8.230 nan 0.000 0.448 212 K N 1.793 122.182 120.400 -0.018 0.000 2.258 212 K HA 0.569 4.889 4.320 0.000 0.000 0.284 212 K C -0.754 175.833 176.600 -0.022 0.000 1.051 212 K CA -0.450 55.819 56.287 -0.030 0.000 0.923 212 K CB 0.913 33.392 32.500 -0.035 0.000 1.046 212 K HN 0.681 nan 8.250 nan 0.000 0.474 213 L N 5.596 126.804 121.223 -0.025 0.000 2.282 213 L HA 0.201 4.541 4.340 0.000 0.000 0.287 213 L C 0.411 177.271 176.870 -0.018 0.000 1.075 213 L CA 0.564 55.392 54.840 -0.020 0.000 0.839 213 L CB 0.659 42.704 42.059 -0.023 0.000 1.219 213 L HN 0.843 nan 8.230 nan 0.000 0.434 214 T N 0.331 114.878 114.554 -0.012 0.000 2.986 214 T HA 0.215 4.566 4.350 0.000 0.000 0.264 214 T C 0.251 174.948 174.700 -0.005 0.000 0.964 214 T CA 0.003 62.096 62.100 -0.011 0.000 0.895 214 T CB 0.008 68.869 68.868 -0.012 0.000 1.163 214 T HN 0.613 nan 8.240 nan 0.000 0.517 215 Q N 0.325 120.124 119.800 -0.001 0.000 2.389 215 Q HA 0.503 4.843 4.340 0.000 0.000 0.277 215 Q C -2.666 173.339 176.000 0.009 0.000 1.082 215 Q CA -2.300 53.505 55.803 0.004 0.000 0.810 215 Q CB 2.030 30.771 28.738 0.004 0.000 1.374 215 Q HN -0.195 nan 8.270 nan 0.000 0.422 216 P HA -0.319 nan 4.420 nan 0.000 0.218 216 P C 1.304 178.619 177.300 0.025 0.000 1.154 216 P CA 1.721 64.831 63.100 0.016 0.000 0.872 216 P CB 0.155 31.862 31.700 0.012 0.000 0.790 217 Q N -0.477 119.336 119.800 0.021 0.000 2.248 217 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 217 Q C 0.910 176.941 176.000 0.052 0.000 0.984 217 Q CA 1.591 57.411 55.803 0.028 0.000 0.875 217 Q CB -0.338 28.410 28.738 0.017 0.000 0.910 217 Q HN 0.224 nan 8.270 nan 0.000 0.433 218 D N -0.786 119.639 120.400 0.042 0.000 2.339 218 D HA 0.080 4.720 4.640 0.000 0.000 0.217 218 D C 1.249 177.575 176.300 0.042 0.000 1.050 218 D CA 0.642 54.669 54.000 0.044 0.000 0.856 218 D CB 0.236 41.047 40.800 0.018 0.000 0.922 218 D HN 0.343 nan 8.370 nan 0.000 0.518 219 A N 0.037 122.887 122.820 0.050 0.000 2.019 219 A HA -0.206 4.114 4.320 0.000 0.000 0.219 219 A C 2.000 179.620 177.584 0.060 0.000 1.164 219 A CA 0.849 52.909 52.037 0.038 0.000 0.644 219 A CB -0.708 18.315 19.000 0.039 0.000 0.805 219 A HN 0.366 nan 8.150 nan 0.000 0.449 220 Y N 0.728 121.020 120.300 -0.014 0.000 2.109 220 Y HA -0.198 4.353 4.550 0.000 0.000 0.285 220 Y C 1.990 177.881 175.900 -0.016 0.000 1.131 220 Y CA 2.135 60.227 58.100 -0.013 0.000 1.121 220 Y CB -0.241 38.214 38.460 -0.009 0.000 0.987 220 Y HN 0.261 nan 8.280 nan 0.000 0.495 221 I N -0.725 119.743 120.570 -0.169 0.000 2.361 221 I HA -0.267 3.904 4.170 0.000 0.000 0.251 221 I C 2.146 178.149 176.117 -0.190 0.000 1.133 221 I CA 0.936 62.095 61.300 -0.235 0.000 1.413 221 I CB -0.628 37.340 38.000 -0.053 0.000 1.073 221 I HN 0.138 nan 8.210 nan 0.000 0.424 222 V N 1.131 120.971 119.914 -0.124 0.000 2.307 222 V HA -0.249 3.871 4.120 0.000 0.000 0.245 222 V C 2.724 178.731 176.094 -0.144 0.000 1.045 222 V CA 2.037 64.268 62.300 -0.114 0.000 1.024 222 V CB -0.703 31.069 31.823 -0.084 0.000 0.651 222 V HN 0.394 nan 8.190 nan 0.000 0.449 223 R N 0.256 120.669 120.500 -0.145 0.000 2.105 223 R HA -0.166 4.174 4.340 0.000 0.000 0.239 223 R C 1.987 178.192 176.300 -0.158 0.000 1.135 223 R CA 1.748 57.770 56.100 -0.131 0.000 0.967 223 R CB -0.676 29.573 30.300 -0.085 0.000 0.861 223 R HN 0.426 nan 8.270 nan 0.000 0.442 224 L N -0.183 120.891 121.223 -0.249 0.000 2.156 224 L HA 0.082 4.422 4.340 0.000 0.000 0.208 224 L C 1.814 178.595 176.870 -0.148 0.000 1.095 224 L CA 1.479 56.178 54.840 -0.235 0.000 0.770 224 L CB -0.138 41.688 42.059 -0.388 0.000 0.914 224 L HN 0.285 nan 8.230 nan 0.000 0.439 225 L N -1.503 119.638 121.223 -0.136 0.000 2.179 225 L HA -0.103 4.237 4.340 0.000 0.000 0.208 225 L C 2.111 178.940 176.870 -0.069 0.000 1.096 225 L CA 0.541 55.326 54.840 -0.091 0.000 0.779 225 L CB -0.244 41.765 42.059 -0.083 0.000 0.922 225 L HN 0.218 nan 8.230 nan 0.000 0.443 226 L N -0.558 120.615 121.223 -0.083 0.000 2.551 226 L HA -0.065 4.275 4.340 0.000 0.000 0.228 226 L C 0.077 176.944 176.870 -0.006 0.000 1.153 226 L CA 0.300 55.106 54.840 -0.056 0.000 0.851 226 L CB -0.415 41.561 42.059 -0.139 0.000 0.959 226 L HN 0.270 nan 8.230 nan 0.000 0.451 227 D N 0.000 120.386 120.400 -0.023 0.000 6.856 227 D HA 0.000 4.640 4.640 0.000 0.000 0.175 227 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 227 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 227 D HN 0.000 nan 8.370 nan 0.000 0.683