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 2fw2_1_C DATA FIRST_RESID 1 DATA SEQUENCE ITYRDIVVKK EDGFTQIVLS TRSTEKNALN TEVIKEMVNA LNSAAADDSK DATA SEQUENCE LVLFSAAGSV FCCGLDFGYF VRHLRNDRNT ASLEMVDTIK NFVNTFIQFK DATA SEQUENCE KPIVVSVNGP AIGLGASILP LCDLVWANEK AWFQTPYTTF GQSPDGCSSI DATA SEQUENCE TFPKMMGKAS ANEMLIAGRK LTAREACAKG LVSQVFLTGT FTQEVMIQIK DATA SEQUENCE ELASYNAIVL EECKALVRCN IKLELEQANE RECEVLRKIW SSAQGIESML DATA SEQUENCE KYVENK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.864 176.117 -0.421 0.000 1.063 1 I CA 0.000 61.137 61.300 -0.272 0.000 1.566 1 I CB 0.000 37.818 38.000 -0.303 0.000 1.214 2 T N 4.221 118.524 114.554 -0.419 0.000 2.907 2 T HA 0.743 5.092 4.350 -0.003 0.000 0.284 2 T C -1.184 173.189 174.700 -0.544 0.000 1.004 2 T CA -0.026 61.871 62.100 -0.337 0.000 1.063 2 T CB 0.571 69.349 68.868 -0.150 0.000 0.992 2 T HN 0.394 nan 8.240 nan 0.000 0.483 3 Y N 1.746 122.037 120.300 -0.014 0.000 2.536 3 Y HA 0.476 5.025 4.550 -0.002 0.000 0.347 3 Y C 1.224 177.113 175.900 -0.020 0.000 1.000 3 Y CA -1.183 56.906 58.100 -0.018 0.000 1.051 3 Y CB 1.716 40.165 38.460 -0.018 0.000 1.259 3 Y HN 0.607 nan 8.280 nan 0.000 0.468 4 R N 0.131 120.710 120.500 0.132 0.000 2.210 4 R HA 0.036 4.375 4.340 -0.003 0.000 0.203 4 R C -0.428 175.898 176.300 0.042 0.000 1.010 4 R CA 1.384 57.519 56.100 0.058 0.000 1.008 4 R CB 0.291 30.604 30.300 0.023 0.000 0.923 4 R HN 0.764 nan 8.270 nan 0.000 0.469 5 D N 0.570 120.999 120.400 0.047 0.000 2.474 5 D HA 0.167 4.806 4.640 -0.003 0.000 0.213 5 D C 0.426 176.716 176.300 -0.016 0.000 1.120 5 D CA 0.150 54.147 54.000 -0.006 0.000 0.836 5 D CB 0.931 41.703 40.800 -0.047 0.000 1.019 5 D HN 0.347 nan 8.370 nan 0.000 0.507 6 I N -2.387 118.184 120.570 0.002 0.000 2.865 6 I HA 0.564 4.733 4.170 -0.003 0.000 0.302 6 I C -1.024 175.105 176.117 0.019 0.000 1.140 6 I CA -1.100 60.173 61.300 -0.046 0.000 1.021 6 I CB 2.693 40.575 38.000 -0.197 0.000 1.233 6 I HN -0.443 nan 8.210 nan 0.000 0.427 7 V N 4.941 124.867 119.914 0.020 0.000 2.417 7 V HA 0.460 4.579 4.120 -0.003 0.000 0.291 7 V C -0.115 176.005 176.094 0.042 0.000 1.024 7 V CA -0.607 61.729 62.300 0.060 0.000 0.861 7 V CB 1.813 33.669 31.823 0.055 0.000 0.985 7 V HN 0.566 nan 8.190 nan 0.000 0.436 8 V N 5.779 125.740 119.914 0.077 0.000 2.435 8 V HA 0.488 4.606 4.120 -0.003 0.000 0.290 8 V C -0.101 176.023 176.094 0.051 0.000 1.030 8 V CA -0.830 61.504 62.300 0.056 0.000 0.881 8 V CB 1.769 33.646 31.823 0.089 0.000 0.983 8 V HN 0.814 nan 8.190 nan 0.000 0.445 9 K N 4.125 124.540 120.400 0.026 0.000 2.450 9 K HA 0.474 4.792 4.320 -0.003 0.000 0.257 9 K C -0.770 175.787 176.600 -0.072 0.000 0.953 9 K CA -0.650 55.630 56.287 -0.013 0.000 0.844 9 K CB 1.993 34.490 32.500 -0.006 0.000 1.103 9 K HN 0.489 nan 8.250 nan 0.000 0.429 10 K N 2.777 123.129 120.400 -0.080 0.000 2.250 10 K HA 0.126 4.444 4.320 -0.003 0.000 0.285 10 K C -0.279 176.192 176.600 -0.215 0.000 1.097 10 K CA -0.220 55.994 56.287 -0.123 0.000 0.913 10 K CB 0.681 33.142 32.500 -0.064 0.000 1.179 10 K HN 0.415 nan 8.250 nan 0.000 0.462 11 E N 0.892 120.834 120.200 -0.431 0.000 2.700 11 E HA 0.078 4.427 4.350 -0.003 0.000 0.253 11 E C -0.798 175.548 176.600 -0.424 0.000 1.175 11 E CA -0.522 55.539 56.400 -0.566 0.000 1.010 11 E CB 0.622 29.611 29.700 -1.184 0.000 1.284 11 E HN 0.279 nan 8.360 nan 0.000 0.557 12 D N -0.375 119.847 120.400 -0.296 0.000 2.393 12 D HA 0.306 4.944 4.640 -0.003 0.000 0.232 12 D C 0.439 176.752 176.300 0.022 0.000 1.192 12 D CA 0.935 54.880 54.000 -0.090 0.000 0.882 12 D CB -0.089 40.701 40.800 -0.017 0.000 1.038 12 D HN 0.561 nan 8.370 nan 0.000 0.499 13 G N 3.176 111.996 108.800 0.033 0.000 2.213 13 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.236 13 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.236 13 G C 0.155 175.208 174.900 0.256 0.000 0.991 13 G CA 0.305 45.493 45.100 0.148 0.000 0.629 13 G HN 0.659 nan 8.290 nan 0.000 0.517 14 F N -0.616 119.358 119.950 0.040 0.000 2.631 14 F HA 0.792 5.318 4.527 -0.003 0.000 0.308 14 F C -0.557 175.270 175.800 0.046 0.000 1.097 14 F CA -0.919 57.110 58.000 0.048 0.000 0.952 14 F CB 1.200 40.229 39.000 0.049 0.000 1.307 14 F HN 0.034 nan 8.300 nan 0.000 0.450 15 T N 2.482 117.111 114.554 0.125 0.000 2.794 15 T HA 0.288 4.637 4.350 -0.003 0.000 0.280 15 T C -0.952 173.853 174.700 0.174 0.000 0.987 15 T CA -0.535 61.590 62.100 0.042 0.000 0.993 15 T CB 1.383 70.279 68.868 0.048 0.000 0.939 15 T HN 0.576 nan 8.240 nan 0.000 0.449 16 Q N 2.987 122.863 119.800 0.125 0.000 2.340 16 Q HA 0.435 4.773 4.340 -0.003 0.000 0.259 16 Q C -0.916 175.151 176.000 0.111 0.000 0.964 16 Q CA -0.340 55.577 55.803 0.190 0.000 0.900 16 Q CB 1.047 29.904 28.738 0.199 0.000 1.228 16 Q HN 0.655 nan 8.270 nan 0.000 0.449 17 I N 3.547 124.191 120.570 0.122 0.000 2.354 17 I HA 0.264 4.433 4.170 -0.003 0.000 0.286 17 I C -0.387 175.834 176.117 0.173 0.000 1.007 17 I CA -0.758 60.586 61.300 0.075 0.000 1.167 17 I CB 1.658 39.637 38.000 -0.034 0.000 1.320 17 I HN 0.131 nan 8.210 nan 0.000 0.458 18 V N 7.334 127.313 119.914 0.109 0.000 2.328 18 V HA 0.263 4.381 4.120 -0.003 0.000 0.278 18 V C 0.277 176.418 176.094 0.080 0.000 1.021 18 V CA -0.620 61.750 62.300 0.118 0.000 0.838 18 V CB 1.678 33.550 31.823 0.080 0.000 0.999 18 V HN 0.548 nan 8.190 nan 0.000 0.447 19 L N 4.131 125.418 121.223 0.107 0.000 2.418 19 L HA 0.311 4.649 4.340 -0.003 0.000 0.274 19 L C 0.522 177.377 176.870 -0.024 0.000 1.135 19 L CA 0.573 55.431 54.840 0.029 0.000 0.870 19 L CB 1.208 43.262 42.059 -0.009 0.000 1.154 19 L HN 0.782 nan 8.230 nan 0.000 0.462 20 S N 2.144 117.827 115.700 -0.028 0.000 2.680 20 S HA 0.098 4.566 4.470 -0.003 0.000 0.153 20 S C -0.064 174.517 174.600 -0.031 0.000 1.224 20 S CA -0.580 57.605 58.200 -0.024 0.000 1.197 20 S CB 0.177 63.377 63.200 0.000 0.000 1.634 20 S HN 0.821 nan 8.310 nan 0.000 0.422 21 T N 0.444 114.967 114.554 -0.052 0.000 2.926 21 T HA 0.433 4.782 4.350 -0.003 0.000 0.307 21 T C 0.911 175.583 174.700 -0.046 0.000 1.059 21 T CA -0.151 61.913 62.100 -0.060 0.000 1.122 21 T CB 1.132 69.946 68.868 -0.090 0.000 0.972 21 T HN 0.362 nan 8.240 nan 0.000 0.545 22 R N 0.741 121.215 120.500 -0.043 0.000 2.287 22 R HA 0.222 4.560 4.340 -0.003 0.000 0.197 22 R C 2.519 178.794 176.300 -0.042 0.000 0.900 22 R CA 0.785 56.865 56.100 -0.033 0.000 1.052 22 R CB 0.214 30.503 30.300 -0.020 0.000 1.117 22 R HN 0.812 nan 8.270 nan 0.000 0.568 23 S N -1.149 114.514 115.700 -0.062 0.000 2.575 23 S HA 0.085 4.553 4.470 -0.003 0.000 0.215 23 S C 0.707 175.252 174.600 -0.091 0.000 0.966 23 S CA 0.157 58.314 58.200 -0.070 0.000 0.911 23 S CB 0.014 63.163 63.200 -0.085 0.000 0.780 23 S HN 0.229 nan 8.310 nan 0.000 0.514 24 T N -0.856 113.640 114.554 -0.097 0.000 2.901 24 T HA 0.597 4.945 4.350 -0.003 0.000 0.293 24 T C -1.298 173.362 174.700 -0.066 0.000 1.084 24 T CA -0.903 61.137 62.100 -0.099 0.000 1.008 24 T CB 1.862 70.640 68.868 -0.150 0.000 1.170 24 T HN 0.005 nan 8.240 nan 0.000 0.509 25 E N 1.171 121.341 120.200 -0.050 0.000 2.248 25 E HA 0.300 4.648 4.350 -0.003 0.000 0.272 25 E C -0.094 176.484 176.600 -0.037 0.000 1.008 25 E CA -0.763 55.618 56.400 -0.033 0.000 0.856 25 E CB 0.964 30.657 29.700 -0.012 0.000 1.120 25 E HN 0.757 nan 8.360 nan 0.000 0.397 26 K N 1.502 121.882 120.400 -0.034 0.000 3.016 26 K HA -0.276 4.043 4.320 -0.003 0.000 0.262 26 K C -0.547 176.011 176.600 -0.071 0.000 1.043 26 K CA 0.945 57.208 56.287 -0.040 0.000 0.761 26 K CB -2.092 30.399 32.500 -0.015 0.000 1.230 26 K HN 0.919 nan 8.250 nan 0.000 0.485 27 N N -1.700 116.949 118.700 -0.086 0.000 2.714 27 N HA -0.242 4.496 4.740 -0.003 0.000 0.250 27 N C 0.207 175.640 175.510 -0.128 0.000 1.117 27 N CA 0.461 53.439 53.050 -0.120 0.000 0.719 27 N CB -0.584 37.801 38.487 -0.169 0.000 1.081 27 N HN 0.671 nan 8.380 nan 0.000 0.557 28 A N 0.345 123.099 122.820 -0.110 0.000 2.492 28 A HA 0.403 4.721 4.320 -0.003 0.000 0.236 28 A C 0.462 177.941 177.584 -0.175 0.000 1.078 28 A CA 0.293 52.255 52.037 -0.124 0.000 0.773 28 A CB 0.378 19.314 19.000 -0.107 0.000 1.023 28 A HN 0.310 nan 8.150 nan 0.000 0.504 29 L N 2.488 123.595 121.223 -0.193 0.000 2.287 29 L HA 0.362 4.700 4.340 -0.003 0.000 0.287 29 L C -0.043 176.672 176.870 -0.258 0.000 1.022 29 L CA -0.809 53.891 54.840 -0.234 0.000 0.814 29 L CB 1.055 42.969 42.059 -0.241 0.000 1.217 29 L HN 0.955 nan 8.230 nan 0.000 0.420 30 N N 0.249 118.680 118.700 -0.448 0.000 2.815 30 N HA 0.352 5.091 4.740 -0.003 0.000 0.315 30 N C 0.583 175.795 175.510 -0.495 0.000 1.320 30 N CA -0.794 51.747 53.050 -0.849 0.000 0.846 30 N CB 0.291 37.772 38.487 -1.677 0.000 1.344 30 N HN 0.281 nan 8.380 nan 0.000 0.593 31 T N 0.007 114.257 114.554 -0.506 0.000 2.652 31 T HA -0.183 4.166 4.350 -0.003 0.000 0.267 31 T C 1.302 175.900 174.700 -0.169 0.000 1.039 31 T CA 1.990 64.008 62.100 -0.136 0.000 1.153 31 T CB -0.411 68.461 68.868 0.007 0.000 0.863 31 T HN 0.716 nan 8.240 nan 0.000 0.428 32 E N 1.417 121.484 120.200 -0.222 0.000 2.110 32 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 32 E C 2.347 178.865 176.600 -0.137 0.000 0.988 32 E CA 0.933 57.251 56.400 -0.137 0.000 0.804 32 E CB -0.974 28.659 29.700 -0.112 0.000 0.745 32 E HN 0.391 nan 8.360 nan 0.000 0.458 33 V N 1.957 121.746 119.914 -0.208 0.000 2.295 33 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 33 V C 2.622 178.591 176.094 -0.208 0.000 1.049 33 V CA 1.673 63.857 62.300 -0.192 0.000 1.024 33 V CB -0.540 31.145 31.823 -0.230 0.000 0.648 33 V HN 0.150 nan 8.190 nan 0.000 0.447 34 I N -0.404 119.994 120.570 -0.286 0.000 2.179 34 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 34 I C 2.576 178.617 176.117 -0.127 0.000 1.088 34 I CA 1.702 62.776 61.300 -0.377 0.000 1.357 34 I CB -0.401 37.309 38.000 -0.483 0.000 1.051 34 I HN 0.248 nan 8.210 nan 0.000 0.409 35 K N 0.583 120.936 120.400 -0.077 0.000 2.063 35 K HA -0.217 4.102 4.320 -0.003 0.000 0.208 35 K C 1.972 178.578 176.600 0.011 0.000 1.048 35 K CA 1.603 57.884 56.287 -0.009 0.000 0.928 35 K CB -0.178 32.321 32.500 -0.002 0.000 0.713 35 K HN 0.401 nan 8.250 nan 0.000 0.442 36 E N 0.190 120.387 120.200 -0.006 0.000 2.150 36 E HA -0.197 4.152 4.350 -0.003 0.000 0.193 36 E C 1.948 178.453 176.600 -0.158 0.000 0.985 36 E CA 0.985 57.388 56.400 0.006 0.000 0.814 36 E CB -0.049 29.667 29.700 0.027 0.000 0.752 36 E HN 0.220 nan 8.360 nan 0.000 0.466 37 M N 0.303 119.835 119.600 -0.113 0.000 2.160 37 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 37 M C 2.176 178.411 176.300 -0.109 0.000 1.073 37 M CA 0.987 56.218 55.300 -0.116 0.000 1.142 37 M CB 0.114 32.763 32.600 0.081 0.000 1.358 37 M HN -0.102 nan 8.290 nan 0.000 0.422 38 V N 0.713 120.628 119.914 0.002 0.000 2.332 38 V HA -0.325 3.794 4.120 -0.003 0.000 0.248 38 V C 1.819 177.893 176.094 -0.034 0.000 1.055 38 V CA 2.283 64.572 62.300 -0.019 0.000 1.038 38 V CB -1.117 30.742 31.823 0.061 0.000 0.651 38 V HN 0.565 nan 8.190 nan 0.000 0.450 39 N N -0.027 118.674 118.700 0.002 0.000 2.142 39 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 39 N C 1.888 177.426 175.510 0.046 0.000 1.023 39 N CA 1.192 54.279 53.050 0.062 0.000 0.852 39 N CB -0.279 38.310 38.487 0.170 0.000 0.998 39 N HN 0.482 nan 8.380 nan 0.000 0.424 40 A N 0.866 123.632 122.820 -0.091 0.000 1.968 40 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 40 A C 2.096 179.615 177.584 -0.109 0.000 1.169 40 A CA 0.750 52.699 52.037 -0.147 0.000 0.638 40 A CB -0.476 18.258 19.000 -0.444 0.000 0.812 40 A HN 0.173 nan 8.150 nan 0.000 0.446 41 L N -0.429 120.692 121.223 -0.171 0.000 2.027 41 L HA -0.228 4.111 4.340 -0.003 0.000 0.206 41 L C 2.305 179.235 176.870 0.099 0.000 1.074 41 L CA 1.780 56.518 54.840 -0.170 0.000 0.745 41 L CB -0.680 41.108 42.059 -0.451 0.000 0.898 41 L HN 0.510 nan 8.230 nan 0.000 0.433 42 N N -0.901 117.829 118.700 0.049 0.000 2.149 42 N HA -0.182 4.557 4.740 -0.003 0.000 0.188 42 N C 1.896 177.444 175.510 0.063 0.000 1.019 42 N CA 1.372 54.461 53.050 0.064 0.000 0.857 42 N CB -0.066 38.441 38.487 0.033 0.000 0.997 42 N HN 0.160 nan 8.380 nan 0.000 0.426 43 S N 0.340 116.079 115.700 0.065 0.000 2.368 43 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 43 S C 2.126 176.766 174.600 0.066 0.000 1.029 43 S CA 0.990 59.228 58.200 0.064 0.000 0.988 43 S CB -0.230 63.024 63.200 0.090 0.000 0.838 43 S HN 0.475 nan 8.310 nan 0.000 0.462 44 A N 1.419 124.297 122.820 0.096 0.000 1.969 44 A HA 0.186 4.504 4.320 -0.003 0.000 0.218 44 A C 2.313 179.983 177.584 0.144 0.000 1.169 44 A CA 1.529 53.646 52.037 0.133 0.000 0.635 44 A CB -0.958 18.137 19.000 0.159 0.000 0.810 44 A HN 0.495 nan 8.150 nan 0.000 0.445 45 A N -0.048 122.849 122.820 0.128 0.000 1.908 45 A HA 0.093 4.411 4.320 -0.003 0.000 0.218 45 A C 2.433 179.955 177.584 -0.103 0.000 1.181 45 A CA 2.210 54.152 52.037 -0.157 0.000 0.627 45 A CB -0.854 18.012 19.000 -0.224 0.000 0.818 45 A HN 1.055 nan 8.150 nan 0.000 0.445 46 A N 0.227 123.027 122.820 -0.033 0.000 2.021 46 A HA 0.142 4.460 4.320 -0.003 0.000 0.216 46 A C 1.153 178.729 177.584 -0.013 0.000 1.163 46 A CA 1.035 53.056 52.037 -0.026 0.000 0.676 46 A CB -0.504 18.490 19.000 -0.011 0.000 0.818 46 A HN 0.693 nan 8.150 nan 0.000 0.453 47 D N 0.199 120.602 120.400 0.005 0.000 2.380 47 D HA 0.084 4.722 4.640 -0.003 0.000 0.254 47 D C 0.216 176.519 176.300 0.005 0.000 1.288 47 D CA 0.191 54.196 54.000 0.008 0.000 1.008 47 D CB 0.185 40.995 40.800 0.017 0.000 1.099 47 D HN 0.238 nan 8.370 nan 0.000 0.537 48 D N -1.384 119.020 120.400 0.006 0.000 2.349 48 D HA -0.023 4.616 4.640 -0.003 0.000 0.224 48 D C 0.002 176.315 176.300 0.023 0.000 1.029 48 D CA -0.350 53.655 54.000 0.008 0.000 0.879 48 D CB -0.557 40.245 40.800 0.005 0.000 0.906 48 D HN 0.152 nan 8.370 nan 0.000 0.528 49 S N 0.357 116.077 115.700 0.034 0.000 2.554 49 S HA -0.033 4.436 4.470 -0.003 0.000 0.290 49 S C 1.184 175.832 174.600 0.080 0.000 1.309 49 S CA -0.017 58.225 58.200 0.070 0.000 1.047 49 S CB 0.993 64.253 63.200 0.099 0.000 0.828 49 S HN 0.257 nan 8.310 nan 0.000 0.509 50 K N 0.799 121.268 120.400 0.113 0.000 2.323 50 K HA 0.229 4.547 4.320 -0.003 0.000 0.197 50 K C 0.429 177.106 176.600 0.128 0.000 1.043 50 K CA 0.535 56.887 56.287 0.109 0.000 0.997 50 K CB -0.180 32.394 32.500 0.123 0.000 0.807 50 K HN 0.638 nan 8.250 nan 0.000 0.497 51 L N -4.060 117.265 121.223 0.170 0.000 2.775 51 L HA 0.528 4.866 4.340 -0.003 0.000 0.263 51 L C -1.215 175.788 176.870 0.222 0.000 1.017 51 L CA -1.352 53.599 54.840 0.185 0.000 0.891 51 L CB 1.524 43.666 42.059 0.138 0.000 1.482 51 L HN -0.406 nan 8.230 nan 0.000 0.410 52 V N 1.989 122.022 119.914 0.198 0.000 2.459 52 V HA 0.499 4.617 4.120 -0.003 0.000 0.295 52 V C -0.449 175.713 176.094 0.113 0.000 1.029 52 V CA -0.476 61.921 62.300 0.163 0.000 0.874 52 V CB 1.714 33.577 31.823 0.067 0.000 0.985 52 V HN 0.619 nan 8.190 nan 0.000 0.438 53 L N 5.837 127.161 121.223 0.167 0.000 2.264 53 L HA 0.563 4.901 4.340 -0.003 0.000 0.289 53 L C -0.956 176.041 176.870 0.212 0.000 1.044 53 L CA -0.010 54.901 54.840 0.119 0.000 0.807 53 L CB 0.825 42.958 42.059 0.125 0.000 1.192 53 L HN 0.548 nan 8.230 nan 0.000 0.425 54 F N 5.796 125.757 119.950 0.018 0.000 2.388 54 F HA 0.740 5.266 4.527 -0.003 0.000 0.358 54 F C -0.164 175.730 175.800 0.158 0.000 1.122 54 F CA -0.537 57.512 58.000 0.081 0.000 1.056 54 F CB 0.914 39.978 39.000 0.107 0.000 1.155 54 F HN 0.688 nan 8.300 nan 0.000 0.461 55 S N 4.208 120.050 115.700 0.237 0.000 2.903 55 S HA 1.021 5.490 4.470 -0.003 0.000 0.314 55 S C -1.023 173.631 174.600 0.091 0.000 1.177 55 S CA -0.502 57.761 58.200 0.105 0.000 0.859 55 S CB 1.430 64.701 63.200 0.118 0.000 1.265 55 S HN 1.197 nan 8.310 nan 0.000 0.584 56 A N -0.457 122.422 122.820 0.098 0.000 2.587 56 A HA 0.936 5.255 4.320 -0.003 0.000 0.293 56 A C -0.775 176.835 177.584 0.044 0.000 1.087 56 A CA -0.501 51.541 52.037 0.009 0.000 0.692 56 A CB 1.110 20.010 19.000 -0.167 0.000 1.291 56 A HN 1.836 nan 8.150 nan 0.000 0.407 57 A N -0.009 122.818 122.820 0.011 0.000 2.340 57 A HA 0.996 5.314 4.320 -0.003 0.000 0.331 57 A C 0.522 178.105 177.584 -0.002 0.000 1.140 57 A CA 0.215 52.264 52.037 0.019 0.000 0.801 57 A CB 0.941 19.954 19.000 0.020 0.000 1.234 57 A HN 2.911 nan 8.150 nan 0.000 0.469 58 G N -0.164 108.638 108.800 0.004 0.000 2.434 58 G HA2 0.208 4.166 3.960 -0.003 0.000 0.671 58 G HA3 0.208 4.166 3.960 -0.003 0.000 0.671 58 G C 0.704 175.595 174.900 -0.015 0.000 1.280 58 G CA 0.491 45.586 45.100 -0.009 0.000 0.975 58 G HN 1.976 nan 8.290 nan 0.000 0.510 59 S N -1.859 113.827 115.700 -0.024 0.000 2.461 59 S HA 0.317 4.786 4.470 -0.003 0.000 0.228 59 S C 0.936 175.493 174.600 -0.071 0.000 1.005 59 S CA 1.497 59.675 58.200 -0.037 0.000 0.942 59 S CB 0.216 63.403 63.200 -0.023 0.000 0.776 59 S HN 1.503 nan 8.310 nan 0.000 0.514 60 V N 2.331 122.202 119.914 -0.072 0.000 2.495 60 V HA 0.412 4.531 4.120 -0.003 0.000 0.298 60 V C 0.521 176.577 176.094 -0.064 0.000 1.031 60 V CA -0.921 61.316 62.300 -0.105 0.000 0.871 60 V CB 1.251 33.012 31.823 -0.104 0.000 0.988 60 V HN 0.341 nan 8.190 nan 0.000 0.432 61 F N 3.699 123.517 119.950 -0.219 0.000 2.051 61 F HA 0.038 4.563 4.527 -0.003 0.000 0.296 61 F C 0.862 176.584 175.800 -0.129 0.000 1.122 61 F CA 1.424 59.314 58.000 -0.184 0.000 1.201 61 F CB 0.256 39.116 39.000 -0.232 0.000 0.978 61 F HN 0.566 nan 8.300 nan 0.000 0.472 62 C N 1.035 120.219 119.300 -0.195 0.000 3.050 62 C HA 0.303 4.762 4.460 -0.003 0.000 0.416 62 C C 0.946 175.911 174.990 -0.043 0.000 0.994 62 C CA -1.064 57.818 59.018 -0.227 0.000 1.222 62 C CB -0.248 27.253 27.740 -0.398 0.000 1.612 62 C HN 0.701 nan 8.230 nan 0.000 0.550 63 C N 4.114 123.392 119.300 -0.036 0.000 2.673 63 C HA 0.648 5.106 4.460 -0.003 0.000 0.274 63 C C 1.520 176.553 174.990 0.071 0.000 1.276 63 C CA 0.610 59.651 59.018 0.039 0.000 1.701 63 C CB -1.890 25.882 27.740 0.054 0.000 1.836 63 C HN 2.339 nan 8.230 nan 0.000 0.596 64 G N 1.423 110.237 108.800 0.025 0.000 2.527 64 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.227 64 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.227 64 G C -0.509 174.300 174.900 -0.151 0.000 1.291 64 G CA -0.226 44.878 45.100 0.007 0.000 0.904 64 G HN 0.695 nan 8.290 nan 0.000 0.577 65 L N 1.054 122.080 121.223 -0.328 0.000 2.525 65 L HA 0.197 4.536 4.340 -0.003 0.000 0.278 65 L C 0.556 177.062 176.870 -0.607 0.000 1.218 65 L CA 0.018 54.538 54.840 -0.533 0.000 0.878 65 L CB 0.381 41.876 42.059 -0.940 0.000 1.127 65 L HN 0.600 nan 8.230 nan 0.000 0.492 66 D N 2.607 122.845 120.400 -0.270 0.000 2.470 66 D HA 0.056 4.695 4.640 -0.003 0.000 0.226 66 D C 0.761 177.018 176.300 -0.073 0.000 1.196 66 D CA -0.069 53.816 54.000 -0.192 0.000 0.979 66 D CB 0.356 41.009 40.800 -0.244 0.000 1.059 66 D HN 0.243 nan 8.370 nan 0.000 0.515 67 F N 1.556 121.578 119.950 0.121 0.000 2.234 67 F HA 0.046 4.572 4.527 -0.002 0.000 0.299 67 F C 2.539 178.408 175.800 0.115 0.000 1.087 67 F CA 0.881 58.953 58.000 0.120 0.000 1.340 67 F CB -0.602 38.451 39.000 0.089 0.000 1.031 67 F HN 0.446 nan 8.300 nan 0.000 0.500 68 G N -0.788 108.158 108.800 0.243 0.000 2.491 68 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.218 68 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.218 68 G C 1.636 176.591 174.900 0.091 0.000 1.180 68 G CA 1.138 46.322 45.100 0.139 0.000 0.774 68 G HN 0.416 nan 8.290 nan 0.000 0.562 69 Y N 0.683 120.920 120.300 -0.105 0.000 2.114 69 Y HA -0.087 4.461 4.550 -0.003 0.000 0.284 69 Y C 2.544 178.351 175.900 -0.155 0.000 1.143 69 Y CA 1.938 59.904 58.100 -0.223 0.000 1.135 69 Y CB -0.379 37.762 38.460 -0.533 0.000 0.980 69 Y HN 0.187 nan 8.280 nan 0.000 0.499 70 F N -1.529 118.494 119.950 0.121 0.000 2.171 70 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 70 F C 2.558 178.339 175.800 -0.031 0.000 1.090 70 F CA 1.234 59.221 58.000 -0.022 0.000 1.293 70 F CB -0.786 38.136 39.000 -0.130 0.000 1.013 70 F HN -0.027 nan 8.300 nan 0.000 0.486 71 V N 0.383 120.395 119.914 0.162 0.000 2.490 71 V HA -0.255 3.863 4.120 -0.003 0.000 0.250 71 V C 2.584 178.698 176.094 0.032 0.000 1.061 71 V CA 1.703 64.057 62.300 0.090 0.000 1.064 71 V CB -0.399 31.484 31.823 0.099 0.000 0.670 71 V HN 0.256 nan 8.190 nan 0.000 0.461 72 R N -1.001 119.489 120.500 -0.017 0.000 2.083 72 R HA -0.211 4.128 4.340 -0.003 0.000 0.237 72 R C 2.173 178.371 176.300 -0.170 0.000 1.137 72 R CA 2.414 58.441 56.100 -0.122 0.000 0.951 72 R CB -0.385 29.782 30.300 -0.222 0.000 0.851 72 R HN 0.672 nan 8.270 nan 0.000 0.434 73 H N -0.513 118.457 119.070 -0.166 0.000 2.389 73 H HA -0.075 4.479 4.556 -0.003 0.000 0.299 73 H C 1.684 176.989 175.328 -0.039 0.000 1.081 73 H CA 1.108 57.085 56.048 -0.119 0.000 1.345 73 H CB 0.056 29.737 29.762 -0.136 0.000 1.393 73 H HN 0.071 nan 8.280 nan 0.000 0.520 74 L N 0.335 121.620 121.223 0.104 0.000 2.141 74 L HA -0.054 4.285 4.340 -0.003 0.000 0.209 74 L C 2.270 179.166 176.870 0.043 0.000 1.094 74 L CA 1.295 56.178 54.840 0.072 0.000 0.763 74 L CB -0.546 41.544 42.059 0.052 0.000 0.908 74 L HN 0.165 nan 8.230 nan 0.000 0.437 75 R N -0.684 119.826 120.500 0.018 0.000 2.073 75 R HA -0.193 4.146 4.340 -0.003 0.000 0.234 75 R C 2.068 178.365 176.300 -0.004 0.000 1.134 75 R CA 1.429 57.531 56.100 0.003 0.000 0.952 75 R CB -0.377 29.913 30.300 -0.018 0.000 0.850 75 R HN 0.363 nan 8.270 nan 0.000 0.433 76 N N 0.608 119.294 118.700 -0.024 0.000 2.018 76 N HA -0.165 4.573 4.740 -0.003 0.000 0.196 76 N C -0.095 175.415 175.510 0.000 0.000 1.043 76 N CA 1.455 54.489 53.050 -0.027 0.000 0.856 76 N CB -0.008 38.445 38.487 -0.057 0.000 1.042 76 N HN 0.069 nan 8.380 nan 0.000 0.423 77 D N -1.514 118.898 120.400 0.019 0.000 2.319 77 D HA 0.122 4.761 4.640 -0.003 0.000 0.237 77 D C 0.643 176.974 176.300 0.052 0.000 1.353 77 D CA -0.284 53.735 54.000 0.032 0.000 0.992 77 D CB 0.592 41.410 40.800 0.030 0.000 1.368 77 D HN 0.320 nan 8.370 nan 0.000 0.564 78 R N 2.878 123.412 120.500 0.056 0.000 2.092 78 R HA -0.104 4.235 4.340 -0.003 0.000 0.231 78 R C 1.177 177.528 176.300 0.085 0.000 1.119 78 R CA 0.971 57.117 56.100 0.077 0.000 0.970 78 R CB -0.255 30.092 30.300 0.079 0.000 0.864 78 R HN 0.138 nan 8.270 nan 0.000 0.440 79 N N 0.199 118.940 118.700 0.067 0.000 2.013 79 N HA -0.144 4.595 4.740 -0.003 0.000 0.195 79 N C 1.558 177.107 175.510 0.065 0.000 1.051 79 N CA 2.629 55.716 53.050 0.062 0.000 0.851 79 N CB -0.412 38.102 38.487 0.046 0.000 1.044 79 N HN 0.210 nan 8.380 nan 0.000 0.422 80 T N -0.415 114.174 114.554 0.059 0.000 2.777 80 T HA -0.003 4.345 4.350 -0.003 0.000 0.266 80 T C 1.727 176.472 174.700 0.076 0.000 1.040 80 T CA 1.265 63.401 62.100 0.060 0.000 1.141 80 T CB -0.467 68.431 68.868 0.051 0.000 0.868 80 T HN 0.402 nan 8.240 nan 0.000 0.444 81 A N 1.532 124.404 122.820 0.086 0.000 1.930 81 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 81 A C 2.538 180.187 177.584 0.108 0.000 1.175 81 A CA 1.991 54.091 52.037 0.105 0.000 0.627 81 A CB -0.759 18.314 19.000 0.123 0.000 0.815 81 A HN 0.605 nan 8.150 nan 0.000 0.443 82 S N -0.207 115.569 115.700 0.127 0.000 2.402 82 S HA -0.133 4.336 4.470 -0.003 0.000 0.229 82 S C 1.849 176.547 174.600 0.163 0.000 1.021 82 S CA 1.328 59.642 58.200 0.190 0.000 0.974 82 S CB -0.609 62.733 63.200 0.236 0.000 0.800 82 S HN 0.446 nan 8.310 nan 0.000 0.484 83 L N 1.838 123.127 121.223 0.110 0.000 2.005 83 L HA -0.024 4.315 4.340 -0.003 0.000 0.207 83 L C 2.460 179.377 176.870 0.079 0.000 1.072 83 L CA 1.912 56.803 54.840 0.084 0.000 0.744 83 L CB -0.701 41.396 42.059 0.063 0.000 0.895 83 L HN 0.292 nan 8.230 nan 0.000 0.433 84 E N -0.551 119.695 120.200 0.077 0.000 2.021 84 E HA -0.358 3.991 4.350 -0.003 0.000 0.200 84 E C 2.187 178.826 176.600 0.064 0.000 1.015 84 E CA 2.087 58.529 56.400 0.071 0.000 0.824 84 E CB -0.440 29.307 29.700 0.079 0.000 0.762 84 E HN 0.575 nan 8.360 nan 0.000 0.454 85 M N 0.756 120.385 119.600 0.049 0.000 2.089 85 M HA -0.215 4.264 4.480 -0.003 0.000 0.257 85 M C 2.283 178.581 176.300 -0.002 0.000 1.071 85 M CA 1.569 56.824 55.300 -0.075 0.000 1.096 85 M CB -0.039 32.442 32.600 -0.197 0.000 1.330 85 M HN 0.005 nan 8.290 nan 0.000 0.403 86 V N 0.410 120.400 119.914 0.126 0.000 2.427 86 V HA -0.250 3.868 4.120 -0.003 0.000 0.248 86 V C 1.698 177.839 176.094 0.078 0.000 1.051 86 V CA 2.013 64.398 62.300 0.142 0.000 1.048 86 V CB -0.749 31.150 31.823 0.127 0.000 0.666 86 V HN 0.480 nan 8.190 nan 0.000 0.456 87 D N -0.246 120.194 120.400 0.066 0.000 2.144 87 D HA -0.136 4.502 4.640 -0.003 0.000 0.200 87 D C 2.388 178.727 176.300 0.066 0.000 0.978 87 D CA 1.860 55.895 54.000 0.058 0.000 0.833 87 D CB -0.304 40.527 40.800 0.052 0.000 0.961 87 D HN 0.557 nan 8.370 nan 0.000 0.470 88 T N -0.939 113.650 114.554 0.059 0.000 2.857 88 T HA -0.061 4.287 4.350 -0.003 0.000 0.266 88 T C 2.213 176.967 174.700 0.092 0.000 1.048 88 T CA 0.601 62.739 62.100 0.063 0.000 1.139 88 T CB -0.367 68.529 68.868 0.045 0.000 0.874 88 T HN 0.091 nan 8.240 nan 0.000 0.455 89 I N 1.016 121.631 120.570 0.076 0.000 2.142 89 I HA -0.113 4.055 4.170 -0.003 0.000 0.240 89 I C 2.831 179.062 176.117 0.190 0.000 1.078 89 I CA 1.772 63.155 61.300 0.138 0.000 1.343 89 I CB -0.375 37.689 38.000 0.106 0.000 1.046 89 I HN 0.310 nan 8.210 nan 0.000 0.405 90 K N 1.062 121.534 120.400 0.121 0.000 2.044 90 K HA -0.246 4.073 4.320 -0.003 0.000 0.210 90 K C 1.993 178.663 176.600 0.117 0.000 1.049 90 K CA 1.868 58.214 56.287 0.097 0.000 0.927 90 K CB -0.133 32.403 32.500 0.060 0.000 0.713 90 K HN 0.297 nan 8.250 nan 0.000 0.443 91 N N -0.142 118.633 118.700 0.125 0.000 2.120 91 N HA -0.166 4.572 4.740 -0.003 0.000 0.188 91 N C 1.753 177.364 175.510 0.170 0.000 1.024 91 N CA 1.240 54.362 53.050 0.120 0.000 0.852 91 N CB -0.263 38.286 38.487 0.103 0.000 1.003 91 N HN 0.164 nan 8.380 nan 0.000 0.424 92 F N 2.333 122.316 119.950 0.055 0.000 2.069 92 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 92 F C 2.301 178.226 175.800 0.209 0.000 1.113 92 F CA 1.096 59.151 58.000 0.092 0.000 1.214 92 F CB -0.628 38.434 39.000 0.104 0.000 0.978 92 F HN -0.242 nan 8.300 nan 0.000 0.474 93 V N 0.714 120.734 119.914 0.177 0.000 2.343 93 V HA -0.324 3.795 4.120 -0.003 0.000 0.247 93 V C 2.423 178.575 176.094 0.095 0.000 1.051 93 V CA 2.181 64.539 62.300 0.097 0.000 1.036 93 V CB -0.958 30.926 31.823 0.103 0.000 0.654 93 V HN 0.508 nan 8.190 nan 0.000 0.451 94 N N -0.031 118.716 118.700 0.078 0.000 2.289 94 N HA -0.172 4.566 4.740 -0.003 0.000 0.184 94 N C 1.699 177.230 175.510 0.035 0.000 1.016 94 N CA 1.826 54.910 53.050 0.056 0.000 0.872 94 N CB 0.067 38.583 38.487 0.048 0.000 0.973 94 N HN 0.498 nan 8.380 nan 0.000 0.433 95 T N -0.033 114.510 114.554 -0.017 0.000 2.833 95 T HA -0.059 4.289 4.350 -0.003 0.000 0.269 95 T C 1.392 175.989 174.700 -0.172 0.000 1.054 95 T CA 0.977 63.008 62.100 -0.115 0.000 1.135 95 T CB -0.262 68.472 68.868 -0.223 0.000 0.869 95 T HN 0.220 nan 8.240 nan 0.000 0.466 96 F N 0.630 120.485 119.950 -0.159 0.000 2.234 96 F HA 0.223 4.749 4.527 -0.002 0.000 0.296 96 F C 2.090 177.882 175.800 -0.013 0.000 1.089 96 F CA 0.359 58.273 58.000 -0.143 0.000 1.343 96 F CB -0.452 38.408 39.000 -0.233 0.000 1.040 96 F HN 0.102 nan 8.300 nan 0.000 0.498 97 I N -0.302 120.368 120.570 0.167 0.000 2.179 97 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 97 I C 2.031 178.207 176.117 0.098 0.000 1.088 97 I CA 1.141 62.508 61.300 0.112 0.000 1.357 97 I CB -0.414 37.629 38.000 0.072 0.000 1.051 97 I HN 0.131 nan 8.210 nan 0.000 0.409 98 Q N 0.052 119.902 119.800 0.084 0.000 2.451 98 Q HA 0.046 4.385 4.340 -0.003 0.000 0.206 98 Q C 0.363 176.399 176.000 0.059 0.000 0.947 98 Q CA 0.177 56.011 55.803 0.053 0.000 0.937 98 Q CB -0.263 28.490 28.738 0.026 0.000 1.025 98 Q HN 0.320 nan 8.270 nan 0.000 0.511 99 F N 1.869 121.792 119.950 -0.044 0.000 2.541 99 F HA -0.030 4.495 4.527 -0.003 0.000 0.378 99 F C 1.282 177.066 175.800 -0.027 0.000 1.068 99 F CA 0.531 58.494 58.000 -0.062 0.000 1.199 99 F CB 0.656 39.594 39.000 -0.103 0.000 1.091 99 F HN -0.195 nan 8.300 nan 0.000 0.555 100 K N 3.662 123.811 120.400 -0.418 0.000 2.314 100 K HA 0.049 4.368 4.320 -0.003 0.000 0.198 100 K C 0.298 176.799 176.600 -0.165 0.000 1.045 100 K CA 0.521 56.670 56.287 -0.229 0.000 0.988 100 K CB 0.246 32.613 32.500 -0.222 0.000 0.783 100 K HN 0.510 nan 8.250 nan 0.000 0.484 101 K N 1.226 121.465 120.400 -0.268 0.000 2.087 101 K HA 0.220 4.539 4.320 -0.003 0.000 0.255 101 K C -2.664 174.072 176.600 0.228 0.000 0.988 101 K CA -2.222 54.067 56.287 0.004 0.000 0.915 101 K CB 0.750 33.272 32.500 0.036 0.000 1.043 101 K HN -0.245 nan 8.250 nan 0.000 0.457 102 P HA 0.070 nan 4.420 nan 0.000 0.268 102 P C -0.778 176.626 177.300 0.173 0.000 1.205 102 P CA 0.295 63.483 63.100 0.147 0.000 0.771 102 P CB 0.404 32.159 31.700 0.091 0.000 0.858 103 I N 2.588 123.229 120.570 0.118 0.000 2.406 103 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 103 I C -0.431 175.672 176.117 -0.023 0.000 0.999 103 I CA -0.926 60.405 61.300 0.050 0.000 1.124 103 I CB 1.933 39.944 38.000 0.018 0.000 1.289 103 I HN -0.045 nan 8.210 nan 0.000 0.441 104 V N 7.189 127.043 119.914 -0.100 0.000 2.370 104 V HA 0.314 4.432 4.120 -0.003 0.000 0.283 104 V C -0.190 175.783 176.094 -0.203 0.000 1.023 104 V CA -0.696 61.410 62.300 -0.322 0.000 0.857 104 V CB 1.902 33.348 31.823 -0.628 0.000 0.985 104 V HN 0.469 nan 8.190 nan 0.000 0.443 105 V N 5.379 125.173 119.914 -0.199 0.000 2.394 105 V HA 0.657 4.775 4.120 -0.003 0.000 0.282 105 V C 0.213 176.186 176.094 -0.202 0.000 1.031 105 V CA 0.087 62.312 62.300 -0.125 0.000 0.881 105 V CB 2.042 33.836 31.823 -0.048 0.000 0.982 105 V HN 0.925 nan 8.190 nan 0.000 0.451 106 S N 6.340 121.953 115.700 -0.145 0.000 2.498 106 S HA 0.656 5.125 4.470 -0.003 0.000 0.324 106 S C -0.966 173.601 174.600 -0.056 0.000 1.071 106 S CA -0.569 57.630 58.200 -0.002 0.000 1.113 106 S CB 1.084 64.293 63.200 0.015 0.000 0.976 106 S HN 0.772 nan 8.310 nan 0.000 0.462 107 V N 5.637 125.503 119.914 -0.080 0.000 2.357 107 V HA 0.490 4.609 4.120 -0.003 0.000 0.284 107 V C 0.249 176.189 176.094 -0.256 0.000 1.018 107 V CA -0.772 61.310 62.300 -0.363 0.000 0.841 107 V CB 1.175 32.655 31.823 -0.572 0.000 0.991 107 V HN 0.895 nan 8.190 nan 0.000 0.437 108 N N 3.130 121.711 118.700 -0.198 0.000 2.351 108 N HA 0.457 5.196 4.740 -0.003 0.000 0.254 108 N C -0.003 175.365 175.510 -0.235 0.000 1.241 108 N CA 0.542 53.396 53.050 -0.326 0.000 0.883 108 N CB 1.084 39.529 38.487 -0.070 0.000 1.202 108 N HN 0.925 nan 8.380 nan 0.000 0.512 109 G N -0.426 108.214 108.800 -0.267 0.000 2.506 109 G HA2 0.316 4.274 3.960 -0.003 0.000 0.292 109 G HA3 0.316 4.274 3.960 -0.003 0.000 0.292 109 G C -3.203 171.402 174.900 -0.492 0.000 1.425 109 G CA -0.847 44.079 45.100 -0.291 0.000 0.788 109 G HN -0.132 nan 8.290 nan 0.000 0.490 110 P HA 0.378 nan 4.420 nan 0.000 0.264 110 P C -0.335 176.613 177.300 -0.586 0.000 1.183 110 P CA 0.349 62.774 63.100 -1.125 0.000 0.763 110 P CB 1.032 31.848 31.700 -1.473 0.000 0.807 111 A N 4.644 127.120 122.820 -0.572 0.000 2.273 111 A HA 0.652 4.970 4.320 -0.003 0.000 0.315 111 A C -0.462 177.126 177.584 0.006 0.000 1.256 111 A CA -0.566 51.428 52.037 -0.071 0.000 0.851 111 A CB 0.065 19.109 19.000 0.074 0.000 1.172 111 A HN 0.451 nan 8.150 nan 0.000 0.508 112 I N 2.426 123.050 120.570 0.090 0.000 2.545 112 I HA 0.643 4.811 4.170 -0.003 0.000 0.292 112 I C 0.967 177.245 176.117 0.267 0.000 1.040 112 I CA -0.025 61.383 61.300 0.181 0.000 1.068 112 I CB 1.960 40.084 38.000 0.205 0.000 1.251 112 I HN 1.055 nan 8.210 nan 0.000 0.424 113 G N 4.099 113.072 108.800 0.287 0.000 2.531 113 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.274 113 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.274 113 G C 0.523 175.627 174.900 0.340 0.000 1.159 113 G CA 0.402 45.736 45.100 0.390 0.000 0.969 113 G HN 0.628 nan 8.290 nan 0.000 0.554 114 L N 2.294 123.729 121.223 0.354 0.000 2.197 114 L HA 0.077 4.415 4.340 -0.003 0.000 0.215 114 L C 2.992 180.025 176.870 0.272 0.000 1.095 114 L CA 3.287 58.302 54.840 0.292 0.000 0.764 114 L CB -1.057 41.136 42.059 0.223 0.000 0.897 114 L HN 1.167 nan 8.230 nan 0.000 0.436 115 G N -1.664 107.282 108.800 0.244 0.000 2.448 115 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.219 115 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.219 115 G C 1.456 176.573 174.900 0.363 0.000 1.127 115 G CA 0.712 45.974 45.100 0.270 0.000 0.766 115 G HN 0.610 nan 8.290 nan 0.000 0.552 116 A N 0.676 123.690 122.820 0.323 0.000 2.014 116 A HA 0.254 4.573 4.320 -0.003 0.000 0.210 116 A C 2.552 180.348 177.584 0.353 0.000 1.188 116 A CA 1.518 53.769 52.037 0.356 0.000 0.731 116 A CB -0.219 19.014 19.000 0.387 0.000 0.858 116 A HN 0.545 nan 8.150 nan 0.000 0.464 117 S N 0.768 116.657 115.700 0.316 0.000 2.470 117 S HA -0.065 4.403 4.470 -0.003 0.000 0.225 117 S C 1.793 176.471 174.600 0.130 0.000 1.006 117 S CA 0.850 59.198 58.200 0.248 0.000 0.934 117 S CB -0.881 62.419 63.200 0.168 0.000 0.778 117 S HN 0.740 nan 8.310 nan 0.000 0.517 118 I N -0.410 120.201 120.570 0.069 0.000 2.546 118 I HA -0.005 4.164 4.170 -0.003 0.000 0.255 118 I C 2.090 178.114 176.117 -0.154 0.000 1.163 118 I CA 0.743 61.935 61.300 -0.180 0.000 1.457 118 I CB -0.676 37.078 38.000 -0.410 0.000 1.092 118 I HN 0.153 nan 8.210 nan 0.000 0.434 119 L N 1.267 122.506 121.223 0.027 0.000 2.013 119 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 119 L C -0.132 176.740 176.870 0.002 0.000 1.073 119 L CA 1.598 56.447 54.840 0.016 0.000 0.753 119 L CB -2.364 39.705 42.059 0.017 0.000 0.890 119 L HN 0.256 nan 8.230 nan 0.000 0.432 120 P HA -0.127 nan 4.420 nan 0.000 0.228 120 P C 1.564 178.884 177.300 0.032 0.000 1.151 120 P CA 1.177 64.314 63.100 0.062 0.000 0.770 120 P CB 0.029 31.827 31.700 0.163 0.000 0.786 121 L N -2.723 118.491 121.223 -0.015 0.000 2.446 121 L HA 0.040 4.379 4.340 -0.003 0.000 0.219 121 L C 1.261 178.159 176.870 0.046 0.000 1.116 121 L CA 0.101 54.937 54.840 -0.007 0.000 0.844 121 L CB -0.491 41.513 42.059 -0.093 0.000 0.970 121 L HN -0.017 nan 8.230 nan 0.000 0.457 122 C N -0.027 119.287 119.300 0.023 0.000 2.480 122 C HA 0.074 4.533 4.460 -0.003 0.000 0.344 122 C C 1.777 176.792 174.990 0.041 0.000 1.380 122 C CA -0.645 58.416 59.018 0.071 0.000 2.386 122 C CB 0.952 28.736 27.740 0.075 0.000 2.210 122 C HN 0.409 nan 8.230 nan 0.000 0.640 123 D N -0.397 120.019 120.400 0.026 0.000 2.323 123 D HA 0.183 4.822 4.640 -0.003 0.000 0.218 123 D C -0.167 176.119 176.300 -0.024 0.000 0.973 123 D CA 1.076 55.084 54.000 0.012 0.000 0.890 123 D CB 0.273 41.092 40.800 0.030 0.000 1.011 123 D HN 0.362 nan 8.370 nan 0.000 0.499 124 L N 0.965 122.126 121.223 -0.103 0.000 2.431 124 L HA 0.398 4.737 4.340 -0.003 0.000 0.266 124 L C -1.040 175.686 176.870 -0.240 0.000 0.978 124 L CA -0.784 53.961 54.840 -0.157 0.000 0.822 124 L CB 3.363 45.254 42.059 -0.280 0.000 1.310 124 L HN -0.351 nan 8.230 nan 0.000 0.409 125 V N 1.297 121.163 119.914 -0.079 0.000 2.350 125 V HA 0.412 4.531 4.120 -0.003 0.000 0.285 125 V C -1.175 175.070 176.094 0.251 0.000 1.014 125 V CA -0.445 61.836 62.300 -0.032 0.000 0.831 125 V CB 1.352 33.135 31.823 -0.068 0.000 1.000 125 V HN 0.525 nan 8.190 nan 0.000 0.433 126 W N 3.431 124.789 121.300 0.097 0.000 2.417 126 W HA 0.833 5.491 4.660 -0.003 0.000 0.315 126 W C 0.080 176.743 176.519 0.240 0.000 1.045 126 W CA -1.314 56.192 57.345 0.268 0.000 1.221 126 W CB 1.760 31.350 29.460 0.216 0.000 1.309 126 W HN 0.594 nan 8.180 nan 0.000 0.453 127 A N 3.602 126.756 122.820 0.557 0.000 2.393 127 A HA 0.424 4.743 4.320 -0.003 0.000 0.306 127 A C -0.182 177.482 177.584 0.132 0.000 1.050 127 A CA -0.810 51.396 52.037 0.280 0.000 0.724 127 A CB 1.261 20.464 19.000 0.339 0.000 1.248 127 A HN 0.544 nan 8.150 nan 0.000 0.424 128 N N 1.214 119.562 118.700 -0.587 0.000 2.407 128 N HA -0.072 4.667 4.740 -0.003 0.000 0.250 128 N C 1.323 176.748 175.510 -0.142 0.000 1.236 128 N CA 0.846 53.518 53.050 -0.630 0.000 0.879 128 N CB 0.787 38.722 38.487 -0.920 0.000 1.088 128 N HN 0.810 nan 8.380 nan 0.000 0.450 129 E N 2.856 123.045 120.200 -0.019 0.000 2.219 129 E HA -0.222 4.126 4.350 -0.003 0.000 0.198 129 E C 0.451 177.062 176.600 0.019 0.000 0.998 129 E CA 1.116 57.536 56.400 0.034 0.000 0.818 129 E CB 0.026 29.752 29.700 0.044 0.000 0.741 129 E HN 0.463 nan 8.360 nan 0.000 0.477 130 K N 0.681 121.056 120.400 -0.042 0.000 2.418 130 K HA 0.212 4.531 4.320 -0.003 0.000 0.195 130 K C 0.801 177.373 176.600 -0.046 0.000 1.035 130 K CA 0.599 56.875 56.287 -0.019 0.000 1.003 130 K CB 0.150 32.626 32.500 -0.041 0.000 0.793 130 K HN 0.208 nan 8.250 nan 0.000 0.494 131 A N 2.604 125.331 122.820 -0.155 0.000 2.483 131 A HA 0.220 4.539 4.320 -0.003 0.000 0.238 131 A C 0.102 177.537 177.584 -0.249 0.000 1.070 131 A CA -0.241 51.588 52.037 -0.346 0.000 0.770 131 A CB 0.029 18.765 19.000 -0.439 0.000 1.008 131 A HN 0.393 nan 8.150 nan 0.000 0.497 132 W N 0.132 121.110 121.300 -0.537 0.000 2.992 132 W HA 0.777 5.435 4.660 -0.003 0.000 0.342 132 W C -2.363 173.681 176.519 -0.791 0.000 1.176 132 W CA -1.435 55.644 57.345 -0.444 0.000 1.118 132 W CB 0.919 30.298 29.460 -0.135 0.000 1.457 132 W HN 0.431 nan 8.180 nan 0.000 0.573 133 F N 1.333 121.516 119.950 0.388 0.000 2.561 133 F HA 0.449 4.974 4.527 -0.003 0.000 0.313 133 F C -0.152 175.826 175.800 0.297 0.000 1.126 133 F CA -0.782 57.342 58.000 0.206 0.000 0.918 133 F CB 2.502 41.541 39.000 0.064 0.000 1.199 133 F HN 0.338 nan 8.300 nan 0.000 0.444 134 Q N 1.101 121.136 119.800 0.391 0.000 2.353 134 Q HA 0.480 4.818 4.340 -0.003 0.000 0.275 134 Q C -1.433 174.656 176.000 0.148 0.000 1.029 134 Q CA -0.689 55.284 55.803 0.283 0.000 0.848 134 Q CB 2.636 31.598 28.738 0.373 0.000 1.390 134 Q HN 0.773 nan 8.270 nan 0.000 0.401 135 T N 0.152 114.700 114.554 -0.010 0.000 3.327 135 T HA 0.417 4.765 4.350 -0.003 0.000 0.373 135 T C -2.520 171.809 174.700 -0.619 0.000 1.589 135 T CA -1.468 60.402 62.100 -0.383 0.000 1.497 135 T CB 0.839 69.439 68.868 -0.448 0.000 1.032 135 T HN 0.364 nan 8.240 nan 0.000 0.640 136 P HA 0.176 nan 4.420 nan 0.000 0.218 136 P C 0.205 176.985 177.300 -0.866 0.000 1.793 136 P CA -0.516 62.207 63.100 -0.628 0.000 0.941 136 P CB -0.395 30.981 31.700 -0.540 0.000 1.919 137 Y N 0.891 120.968 120.300 -0.372 0.000 2.193 137 Y HA -0.204 4.345 4.550 -0.002 0.000 0.285 137 Y C 2.608 178.436 175.900 -0.122 0.000 1.166 137 Y CA 2.133 60.147 58.100 -0.144 0.000 1.181 137 Y CB -1.964 36.509 38.460 0.022 0.000 0.976 137 Y HN 0.224 nan 8.280 nan 0.000 0.520 138 T N -4.689 109.875 114.554 0.016 0.000 3.023 138 T HA -0.078 4.271 4.350 -0.003 0.000 0.266 138 T C 1.746 176.434 174.700 -0.021 0.000 1.093 138 T CA 1.431 63.541 62.100 0.016 0.000 1.129 138 T CB -0.599 68.280 68.868 0.018 0.000 0.899 138 T HN 0.248 nan 8.240 nan 0.000 0.491 139 T N 1.641 116.124 114.554 -0.118 0.000 2.851 139 T HA 0.137 4.485 4.350 -0.003 0.000 0.262 139 T C 1.326 176.001 174.700 -0.041 0.000 1.043 139 T CA 0.650 62.703 62.100 -0.079 0.000 1.140 139 T CB -0.393 68.401 68.868 -0.125 0.000 0.872 139 T HN 0.302 nan 8.240 nan 0.000 0.446 140 F N 1.473 121.295 119.950 -0.214 0.000 2.171 140 F HA 0.198 4.723 4.527 -0.003 0.000 0.300 140 F C 2.162 177.820 175.800 -0.237 0.000 1.090 140 F CA 0.473 58.165 58.000 -0.515 0.000 1.293 140 F CB -1.182 37.517 39.000 -0.502 0.000 1.013 140 F HN 0.360 nan 8.300 nan 0.000 0.486 141 G N 0.708 109.578 108.800 0.117 0.000 2.203 141 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.231 141 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.231 141 G C -0.165 174.822 174.900 0.145 0.000 1.058 141 G CA 0.134 45.300 45.100 0.110 0.000 0.781 141 G HN 0.596 nan 8.290 nan 0.000 0.496 142 Q N -0.861 119.045 119.800 0.176 0.000 2.495 142 Q HA 0.806 5.145 4.340 -0.003 0.000 0.287 142 Q C 0.309 176.284 176.000 -0.041 0.000 1.078 142 Q CA -0.405 55.442 55.803 0.073 0.000 0.793 142 Q CB 1.399 30.264 28.738 0.211 0.000 1.459 142 Q HN 0.770 nan 8.270 nan 0.000 0.422 143 S N 0.018 115.590 115.700 -0.212 0.000 2.634 143 S HA 0.539 5.007 4.470 -0.003 0.000 0.261 143 S C -2.333 171.911 174.600 -0.593 0.000 1.271 143 S CA -0.998 57.029 58.200 -0.288 0.000 0.985 143 S CB 0.001 63.049 63.200 -0.252 0.000 0.968 143 S HN 0.540 nan 8.310 nan 0.000 0.568 144 P HA 0.258 nan 4.420 nan 0.000 0.269 144 P C -0.823 176.112 177.300 -0.608 0.000 1.215 144 P CA -0.023 62.509 63.100 -0.947 0.000 0.780 144 P CB 0.234 31.680 31.700 -0.423 0.000 0.898 145 D N -0.897 119.213 120.400 -0.482 0.000 2.533 145 D HA 0.496 5.135 4.640 -0.003 0.000 0.247 145 D C 0.665 176.948 176.300 -0.029 0.000 1.056 145 D CA -0.828 53.088 54.000 -0.141 0.000 1.054 145 D CB 0.102 40.911 40.800 0.016 0.000 1.400 145 D HN 0.560 nan 8.370 nan 0.000 0.533 146 G N -1.254 107.556 108.800 0.018 0.000 2.168 146 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.257 146 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.257 146 G C 0.936 175.821 174.900 -0.025 0.000 0.997 146 G CA 0.291 45.404 45.100 0.022 0.000 0.708 146 G HN 1.438 nan 8.290 nan 0.000 0.520 147 C N -1.387 117.882 119.300 -0.051 0.000 4.593 147 C HA -0.280 4.178 4.460 -0.003 0.000 0.263 147 C C 2.719 177.646 174.990 -0.106 0.000 1.378 147 C CA 1.652 60.635 59.018 -0.059 0.000 1.666 147 C CB -2.611 25.118 27.740 -0.019 0.000 1.603 147 C HN 2.037 nan 8.230 nan 0.000 0.704 148 S N 1.336 116.911 115.700 -0.209 0.000 2.469 148 S HA -0.127 4.342 4.470 -0.003 0.000 0.238 148 S C 1.578 175.968 174.600 -0.351 0.000 0.998 148 S CA 1.578 59.477 58.200 -0.500 0.000 0.957 148 S CB -0.435 62.219 63.200 -0.910 0.000 0.764 148 S HN 1.328 nan 8.310 nan 0.000 0.514 149 S N 2.066 117.651 115.700 -0.192 0.000 2.474 149 S HA 0.031 4.499 4.470 -0.003 0.000 0.235 149 S C 1.745 176.320 174.600 -0.041 0.000 0.997 149 S CA 0.679 58.815 58.200 -0.107 0.000 0.949 149 S CB -0.811 62.326 63.200 -0.104 0.000 0.766 149 S HN 0.917 nan 8.310 nan 0.000 0.517 150 I N -0.649 119.904 120.570 -0.029 0.000 4.124 150 I HA 0.167 4.335 4.170 -0.003 0.000 0.311 150 I C 2.170 178.324 176.117 0.062 0.000 1.259 150 I CA 0.611 61.920 61.300 0.016 0.000 1.315 150 I CB -0.511 37.492 38.000 0.006 0.000 1.223 150 I HN 0.247 nan 8.210 nan 0.000 0.441 151 T N -0.270 114.330 114.554 0.077 0.000 2.821 151 T HA -0.043 4.305 4.350 -0.003 0.000 0.267 151 T C 1.683 176.583 174.700 0.332 0.000 1.046 151 T CA 1.219 63.422 62.100 0.172 0.000 1.139 151 T CB -0.721 68.256 68.868 0.182 0.000 0.871 151 T HN 0.281 nan 8.240 nan 0.000 0.454 152 F N 2.609 122.575 119.950 0.028 0.000 2.113 152 F HA 0.229 4.754 4.527 -0.003 0.000 0.297 152 F C -0.483 175.328 175.800 0.018 0.000 1.103 152 F CA -0.260 57.755 58.000 0.025 0.000 1.248 152 F CB -2.069 36.959 39.000 0.046 0.000 0.999 152 F HN 0.231 nan 8.300 nan 0.000 0.475 153 P HA -0.144 nan 4.420 nan 0.000 0.218 153 P C 1.330 178.678 177.300 0.080 0.000 1.149 153 P CA 1.783 64.952 63.100 0.115 0.000 0.817 153 P CB -0.105 31.644 31.700 0.081 0.000 0.785 154 K N -0.640 119.810 120.400 0.083 0.000 2.217 154 K HA -0.030 4.289 4.320 -0.003 0.000 0.202 154 K C 2.061 178.685 176.600 0.042 0.000 1.051 154 K CA 1.325 57.645 56.287 0.055 0.000 0.952 154 K CB -0.326 32.205 32.500 0.053 0.000 0.736 154 K HN 0.284 nan 8.250 nan 0.000 0.453 155 M N -1.381 118.246 119.600 0.045 0.000 2.545 155 M HA 0.134 4.612 4.480 -0.003 0.000 0.264 155 M C 1.538 177.830 176.300 -0.013 0.000 1.155 155 M CA 1.109 56.413 55.300 0.007 0.000 1.162 155 M CB 0.149 32.740 32.600 -0.015 0.000 1.330 155 M HN -0.064 nan 8.290 nan 0.000 0.479 156 M N -0.057 119.540 119.600 -0.005 0.000 2.300 156 M HA 0.621 5.100 4.480 -0.003 0.000 0.313 156 M C 0.458 176.761 176.300 0.006 0.000 0.988 156 M CA 0.047 55.337 55.300 -0.017 0.000 1.012 156 M CB 0.847 33.418 32.600 -0.049 0.000 1.586 156 M HN 0.291 nan 8.290 nan 0.000 0.562 157 G N 2.597 111.411 108.800 0.022 0.000 2.755 157 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.686 157 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.686 157 G C 0.068 174.993 174.900 0.042 0.000 1.427 157 G CA 0.076 45.192 45.100 0.027 0.000 0.873 157 G HN 0.544 nan 8.290 nan 0.000 0.580 158 K N 0.747 121.171 120.400 0.040 0.000 2.026 158 K HA 0.061 4.379 4.320 -0.003 0.000 0.208 158 K C 2.842 179.471 176.600 0.048 0.000 1.048 158 K CA 2.269 58.585 56.287 0.048 0.000 0.929 158 K CB -0.369 32.152 32.500 0.035 0.000 0.713 158 K HN 1.197 nan 8.250 nan 0.000 0.439 159 A N 0.857 123.698 122.820 0.034 0.000 1.877 159 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 159 A C 2.260 179.865 177.584 0.035 0.000 1.186 159 A CA 2.107 54.162 52.037 0.030 0.000 0.620 159 A CB -0.807 18.204 19.000 0.019 0.000 0.822 159 A HN 0.419 nan 8.150 nan 0.000 0.443 160 S N -0.380 115.337 115.700 0.030 0.000 2.368 160 S HA -0.024 4.444 4.470 -0.003 0.000 0.225 160 S C 2.309 176.939 174.600 0.051 0.000 1.030 160 S CA 1.128 59.343 58.200 0.025 0.000 0.999 160 S CB -0.471 62.731 63.200 0.003 0.000 0.844 160 S HN 0.800 nan 8.310 nan 0.000 0.459 161 A N 2.084 124.956 122.820 0.086 0.000 1.908 161 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 161 A C 1.811 179.508 177.584 0.188 0.000 1.181 161 A CA 1.946 54.092 52.037 0.182 0.000 0.627 161 A CB -0.885 18.241 19.000 0.211 0.000 0.818 161 A HN 0.643 nan 8.150 nan 0.000 0.445 162 N N -0.541 118.230 118.700 0.117 0.000 2.396 162 N HA -0.091 4.647 4.740 -0.003 0.000 0.180 162 N C 1.407 176.966 175.510 0.081 0.000 1.028 162 N CA 0.735 53.843 53.050 0.096 0.000 0.893 162 N CB -0.035 38.490 38.487 0.063 0.000 0.967 162 N HN 0.414 nan 8.380 nan 0.000 0.440 163 E N 0.638 120.879 120.200 0.068 0.000 2.153 163 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 163 E C 1.704 178.341 176.600 0.062 0.000 0.988 163 E CA 1.000 57.429 56.400 0.048 0.000 0.811 163 E CB -0.037 29.681 29.700 0.030 0.000 0.746 163 E HN 0.562 nan 8.360 nan 0.000 0.466 164 M N -0.239 119.426 119.600 0.108 0.000 2.191 164 M HA -0.016 4.462 4.480 -0.003 0.000 0.262 164 M C 2.426 178.806 176.300 0.133 0.000 1.083 164 M CA 0.967 56.351 55.300 0.140 0.000 1.154 164 M CB -0.207 32.541 32.600 0.246 0.000 1.344 164 M HN 0.027 nan 8.290 nan 0.000 0.431 165 L N -0.207 121.130 121.223 0.190 0.000 2.072 165 L HA -0.122 4.217 4.340 -0.003 0.000 0.205 165 L C 2.191 179.154 176.870 0.155 0.000 1.079 165 L CA 1.087 56.054 54.840 0.212 0.000 0.752 165 L CB -0.391 41.786 42.059 0.197 0.000 0.906 165 L HN 0.297 nan 8.230 nan 0.000 0.436 166 I N -0.780 119.848 120.570 0.097 0.000 2.729 166 I HA -0.003 4.166 4.170 -0.003 0.000 0.256 166 I C 2.419 178.557 176.117 0.035 0.000 1.115 166 I CA 0.738 62.075 61.300 0.062 0.000 1.446 166 I CB -0.208 37.820 38.000 0.047 0.000 1.176 166 I HN 0.059 nan 8.210 nan 0.000 0.446 167 A N 0.524 123.362 122.820 0.030 0.000 2.218 167 A HA 0.302 4.621 4.320 -0.003 0.000 0.209 167 A C 1.774 179.354 177.584 -0.008 0.000 1.168 167 A CA 0.702 52.745 52.037 0.010 0.000 0.804 167 A CB -0.642 18.365 19.000 0.012 0.000 0.834 167 A HN 0.547 nan 8.150 nan 0.000 0.482 168 G N 0.053 108.845 108.800 -0.013 0.000 2.283 168 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.280 168 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.280 168 G C 0.232 175.113 174.900 -0.033 0.000 1.029 168 G CA 0.484 45.552 45.100 -0.053 0.000 0.840 168 G HN 0.672 nan 8.290 nan 0.000 0.505 169 R N -0.381 120.117 120.500 -0.005 0.000 2.582 169 R HA 0.438 4.777 4.340 -0.003 0.000 0.271 169 R C 0.512 176.823 176.300 0.018 0.000 1.078 169 R CA -0.117 55.978 56.100 -0.008 0.000 1.127 169 R CB 0.728 31.026 30.300 -0.003 0.000 1.038 169 R HN 0.251 nan 8.270 nan 0.000 0.500 170 K N 1.800 122.193 120.400 -0.011 0.000 2.156 170 K HA 0.317 4.635 4.320 -0.003 0.000 0.271 170 K C -0.899 175.737 176.600 0.060 0.000 0.995 170 K CA -0.679 55.625 56.287 0.029 0.000 0.890 170 K CB 0.986 33.373 32.500 -0.189 0.000 1.073 170 K HN 0.054 nan 8.250 nan 0.000 0.454 171 L N 2.162 123.493 121.223 0.180 0.000 2.341 171 L HA 0.266 4.605 4.340 -0.003 0.000 0.278 171 L C 0.445 177.494 176.870 0.299 0.000 1.005 171 L CA -0.297 54.647 54.840 0.173 0.000 0.818 171 L CB 1.650 43.786 42.059 0.129 0.000 1.259 171 L HN 0.764 nan 8.230 nan 0.000 0.418 172 T N -0.359 114.316 114.554 0.201 0.000 2.766 172 T HA 0.397 4.745 4.350 -0.003 0.000 0.295 172 T C 1.390 176.280 174.700 0.316 0.000 1.024 172 T CA -0.006 62.239 62.100 0.241 0.000 1.018 172 T CB 0.849 69.792 68.868 0.126 0.000 1.002 172 T HN 0.634 nan 8.240 nan 0.000 0.532 173 A N 1.187 124.211 122.820 0.340 0.000 1.908 173 A HA -0.120 4.199 4.320 -0.003 0.000 0.218 173 A C 2.613 180.287 177.584 0.148 0.000 1.181 173 A CA 1.732 53.991 52.037 0.369 0.000 0.627 173 A CB -0.855 18.319 19.000 0.290 0.000 0.818 173 A HN 0.925 nan 8.150 nan 0.000 0.445 174 R N -0.499 120.063 120.500 0.104 0.000 2.080 174 R HA -0.164 4.175 4.340 -0.003 0.000 0.236 174 R C 2.229 178.541 176.300 0.020 0.000 1.137 174 R CA 1.872 58.000 56.100 0.047 0.000 0.943 174 R CB -0.360 29.962 30.300 0.036 0.000 0.846 174 R HN 0.712 nan 8.270 nan 0.000 0.431 175 E N -0.077 120.142 120.200 0.032 0.000 2.118 175 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 175 E C 1.932 178.510 176.600 -0.036 0.000 0.992 175 E CA 1.228 57.631 56.400 0.006 0.000 0.804 175 E CB -0.101 29.613 29.700 0.022 0.000 0.741 175 E HN 0.393 nan 8.360 nan 0.000 0.458 176 A N 0.510 123.300 122.820 -0.050 0.000 2.014 176 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 176 A C 2.298 179.756 177.584 -0.209 0.000 1.163 176 A CA 0.970 52.885 52.037 -0.203 0.000 0.652 176 A CB -0.809 17.923 19.000 -0.445 0.000 0.808 176 A HN 0.453 nan 8.150 nan 0.000 0.449 177 C N -0.760 118.466 119.300 -0.124 0.000 2.453 177 C HA 0.150 4.609 4.460 -0.003 0.000 0.277 177 C C 3.149 178.096 174.990 -0.070 0.000 1.262 177 C CA 1.087 60.053 59.018 -0.087 0.000 1.718 177 C CB -1.225 26.493 27.740 -0.036 0.000 2.031 177 C HN 0.678 nan 8.230 nan 0.000 0.480 178 A N -0.147 122.640 122.820 -0.055 0.000 2.024 178 A HA -0.135 4.183 4.320 -0.003 0.000 0.220 178 A C 1.978 179.526 177.584 -0.061 0.000 1.164 178 A CA 1.624 53.632 52.037 -0.047 0.000 0.643 178 A CB -0.347 18.633 19.000 -0.034 0.000 0.806 178 A HN 0.606 nan 8.150 nan 0.000 0.451 179 K N -1.536 118.810 120.400 -0.090 0.000 2.404 179 K HA 0.192 4.511 4.320 -0.003 0.000 0.194 179 K C 1.216 177.738 176.600 -0.130 0.000 1.023 179 K CA 0.672 56.894 56.287 -0.109 0.000 1.094 179 K CB -0.124 32.294 32.500 -0.138 0.000 0.841 179 K HN 0.745 nan 8.250 nan 0.000 0.523 180 G N 1.287 110.014 108.800 -0.121 0.000 2.179 180 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 180 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 180 G C 0.799 175.606 174.900 -0.155 0.000 0.977 180 G CA 0.498 45.532 45.100 -0.109 0.000 0.641 180 G HN 0.328 nan 8.290 nan 0.000 0.533 181 L N 0.380 121.452 121.223 -0.252 0.000 2.072 181 L HA 0.434 4.773 4.340 -0.003 0.000 0.205 181 L C 1.395 178.069 176.870 -0.327 0.000 1.079 181 L CA 1.531 56.166 54.840 -0.342 0.000 0.752 181 L CB -0.015 41.731 42.059 -0.521 0.000 0.906 181 L HN 0.200 nan 8.230 nan 0.000 0.436 182 V N -0.048 119.674 119.914 -0.320 0.000 2.547 182 V HA 0.286 4.405 4.120 -0.003 0.000 0.299 182 V C 1.109 177.169 176.094 -0.057 0.000 1.040 182 V CA 0.374 62.546 62.300 -0.212 0.000 0.913 182 V CB 1.575 33.245 31.823 -0.255 0.000 0.992 182 V HN 0.446 nan 8.190 nan 0.000 0.449 183 S N 2.666 118.403 115.700 0.062 0.000 2.497 183 S HA 0.224 4.692 4.470 -0.003 0.000 0.218 183 S C 0.365 175.054 174.600 0.149 0.000 1.023 183 S CA -0.082 58.183 58.200 0.109 0.000 0.913 183 S CB 0.268 63.555 63.200 0.146 0.000 0.800 183 S HN 0.720 nan 8.310 nan 0.000 0.505 184 Q N 0.677 120.619 119.800 0.237 0.000 2.284 184 Q HA 0.541 4.879 4.340 -0.003 0.000 0.269 184 Q C -2.187 173.917 176.000 0.173 0.000 1.026 184 Q CA -0.563 55.290 55.803 0.084 0.000 0.831 184 Q CB 2.462 31.126 28.738 -0.123 0.000 1.322 184 Q HN 0.207 nan 8.270 nan 0.000 0.419 185 V N 4.515 124.440 119.914 0.018 0.000 2.427 185 V HA 0.553 4.672 4.120 -0.003 0.000 0.286 185 V C -0.713 175.393 176.094 0.021 0.000 1.034 185 V CA -0.288 62.094 62.300 0.137 0.000 0.893 185 V CB 1.017 32.883 31.823 0.073 0.000 0.982 185 V HN 0.612 nan 8.190 nan 0.000 0.452 186 F N 3.678 123.692 119.950 0.107 0.000 2.508 186 F HA 0.576 5.101 4.527 -0.003 0.000 0.325 186 F C 0.274 176.134 175.800 0.100 0.000 1.090 186 F CA -0.956 57.126 58.000 0.135 0.000 0.945 186 F CB 1.512 40.736 39.000 0.372 0.000 1.156 186 F HN 0.219 nan 8.300 nan 0.000 0.463 187 L N 1.729 123.087 121.223 0.225 0.000 2.483 187 L HA 0.040 4.378 4.340 -0.003 0.000 0.276 187 L C 1.566 178.548 176.870 0.187 0.000 1.213 187 L CA 0.063 54.991 54.840 0.147 0.000 0.843 187 L CB 0.527 42.638 42.059 0.087 0.000 1.107 187 L HN 0.798 nan 8.230 nan 0.000 0.487 188 T N 1.679 116.297 114.554 0.106 0.000 2.904 188 T HA -0.076 4.273 4.350 -0.003 0.000 0.267 188 T C 1.712 176.485 174.700 0.123 0.000 1.059 188 T CA 1.431 63.580 62.100 0.081 0.000 1.137 188 T CB -0.170 68.706 68.868 0.013 0.000 0.879 188 T HN 0.867 nan 8.240 nan 0.000 0.467 189 G N 0.712 109.573 108.800 0.101 0.000 2.469 189 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.219 189 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.219 189 G C 1.329 176.287 174.900 0.096 0.000 1.150 189 G CA 1.607 46.757 45.100 0.082 0.000 0.763 189 G HN 0.655 nan 8.290 nan 0.000 0.561 190 T N -2.792 111.834 114.554 0.119 0.000 3.331 190 T HA 0.319 4.668 4.350 -0.003 0.000 0.282 190 T C 1.209 175.980 174.700 0.118 0.000 1.010 190 T CA -0.425 61.733 62.100 0.098 0.000 0.928 190 T CB -0.014 68.893 68.868 0.064 0.000 1.154 190 T HN 0.091 nan 8.240 nan 0.000 0.516 191 F N 3.589 123.547 119.950 0.014 0.000 2.065 191 F HA -0.222 4.304 4.527 -0.003 0.000 0.298 191 F C 2.488 178.217 175.800 -0.119 0.000 1.112 191 F CA 2.529 60.503 58.000 -0.044 0.000 1.212 191 F CB -0.692 38.274 39.000 -0.056 0.000 0.975 191 F HN 0.385 nan 8.300 nan 0.000 0.476 192 T N -2.002 112.433 114.554 -0.198 0.000 2.821 192 T HA -0.190 4.158 4.350 -0.003 0.000 0.267 192 T C 1.972 176.539 174.700 -0.222 0.000 1.046 192 T CA 1.233 63.150 62.100 -0.305 0.000 1.139 192 T CB -0.589 68.241 68.868 -0.063 0.000 0.871 192 T HN 0.347 nan 8.240 nan 0.000 0.454 193 Q N 1.177 120.912 119.800 -0.108 0.000 2.084 193 Q HA -0.113 4.226 4.340 -0.003 0.000 0.202 193 Q C 2.325 178.272 176.000 -0.089 0.000 0.978 193 Q CA 1.761 57.524 55.803 -0.066 0.000 0.844 193 Q CB -0.321 28.406 28.738 -0.019 0.000 0.898 193 Q HN 0.748 nan 8.270 nan 0.000 0.426 194 E N -0.603 119.537 120.200 -0.101 0.000 2.058 194 E HA -0.154 4.195 4.350 -0.003 0.000 0.194 194 E C 2.094 178.601 176.600 -0.155 0.000 0.997 194 E CA 1.419 57.783 56.400 -0.060 0.000 0.801 194 E CB 0.035 29.800 29.700 0.108 0.000 0.746 194 E HN 0.134 nan 8.360 nan 0.000 0.450 195 V N 1.264 120.931 119.914 -0.412 0.000 2.343 195 V HA -0.269 3.850 4.120 -0.003 0.000 0.247 195 V C 2.287 178.322 176.094 -0.098 0.000 1.051 195 V CA 1.368 63.455 62.300 -0.355 0.000 1.036 195 V CB -0.316 31.166 31.823 -0.568 0.000 0.654 195 V HN 0.319 nan 8.190 nan 0.000 0.451 196 M N -0.903 118.621 119.600 -0.126 0.000 2.175 196 M HA -0.063 4.415 4.480 -0.003 0.000 0.264 196 M C 2.178 178.440 176.300 -0.064 0.000 1.063 196 M CA 1.685 56.941 55.300 -0.073 0.000 1.119 196 M CB -1.088 31.499 32.600 -0.021 0.000 1.377 196 M HN 0.266 nan 8.290 nan 0.000 0.415 197 I N 0.103 120.640 120.570 -0.054 0.000 2.163 197 I HA -0.350 3.818 4.170 -0.003 0.000 0.243 197 I C 2.541 178.628 176.117 -0.049 0.000 1.085 197 I CA 1.464 62.738 61.300 -0.043 0.000 1.347 197 I CB -0.346 37.630 38.000 -0.040 0.000 1.044 197 I HN 0.417 nan 8.210 nan 0.000 0.408 198 Q N -0.197 119.574 119.800 -0.049 0.000 2.187 198 Q HA -0.148 4.191 4.340 -0.003 0.000 0.199 198 Q C 2.295 178.373 176.000 0.130 0.000 0.957 198 Q CA 1.121 56.916 55.803 -0.013 0.000 0.857 198 Q CB 0.005 28.601 28.738 -0.237 0.000 0.929 198 Q HN 0.437 nan 8.270 nan 0.000 0.453 199 I N 1.256 121.878 120.570 0.087 0.000 2.315 199 I HA -0.256 3.913 4.170 -0.003 0.000 0.248 199 I C 1.768 177.698 176.117 -0.311 0.000 1.117 199 I CA 1.411 62.618 61.300 -0.156 0.000 1.404 199 I CB 0.079 37.796 38.000 -0.471 0.000 1.071 199 I HN 0.016 nan 8.210 nan 0.000 0.419 200 K N -0.017 120.240 120.400 -0.238 0.000 2.148 200 K HA -0.166 4.153 4.320 -0.003 0.000 0.204 200 K C 1.946 178.505 176.600 -0.069 0.000 1.050 200 K CA 1.383 57.619 56.287 -0.085 0.000 0.942 200 K CB -0.198 32.306 32.500 0.007 0.000 0.724 200 K HN 0.448 nan 8.250 nan 0.000 0.446 201 E N 1.066 121.216 120.200 -0.084 0.000 2.077 201 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 201 E C 2.064 178.506 176.600 -0.264 0.000 0.989 201 E CA 0.913 57.226 56.400 -0.145 0.000 0.800 201 E CB -0.075 29.571 29.700 -0.090 0.000 0.746 201 E HN 0.229 nan 8.360 nan 0.000 0.452 202 L N 0.310 121.480 121.223 -0.089 0.000 2.093 202 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 202 L C 2.411 179.291 176.870 0.017 0.000 1.085 202 L CA 0.779 55.637 54.840 0.030 0.000 0.755 202 L CB -0.374 41.787 42.059 0.170 0.000 0.904 202 L HN 0.122 nan 8.230 nan 0.000 0.435 203 A N -0.261 122.556 122.820 -0.005 0.000 2.209 203 A HA -0.093 4.226 4.320 -0.003 0.000 0.212 203 A C 2.369 179.968 177.584 0.025 0.000 1.158 203 A CA 1.202 53.283 52.037 0.073 0.000 0.742 203 A CB -0.386 18.722 19.000 0.181 0.000 0.790 203 A HN 0.496 nan 8.150 nan 0.000 0.472 204 S N -1.480 114.151 115.700 -0.115 0.000 2.496 204 S HA 0.110 4.579 4.470 -0.003 0.000 0.224 204 S C 0.506 175.058 174.600 -0.081 0.000 0.996 204 S CA -0.266 57.856 58.200 -0.131 0.000 0.927 204 S CB -0.483 62.587 63.200 -0.217 0.000 0.774 204 S HN 0.366 nan 8.310 nan 0.000 0.524 205 Y N 2.762 123.092 120.300 0.050 0.000 2.299 205 Y HA 0.380 4.929 4.550 -0.002 0.000 0.335 205 Y C 0.867 176.791 175.900 0.040 0.000 1.287 205 Y CA -1.716 56.410 58.100 0.042 0.000 1.424 205 Y CB -0.015 38.471 38.460 0.043 0.000 1.326 205 Y HN 0.214 nan 8.280 nan 0.000 0.567 206 N N 0.468 119.303 118.700 0.225 0.000 2.468 206 N HA 0.181 4.919 4.740 -0.003 0.000 0.265 206 N C 0.658 176.230 175.510 0.102 0.000 1.199 206 N CA 0.514 53.637 53.050 0.121 0.000 0.928 206 N CB 0.833 39.369 38.487 0.083 0.000 1.059 206 N HN 0.752 nan 8.380 nan 0.000 0.467 207 A N 4.424 127.292 122.820 0.081 0.000 1.908 207 A HA -0.156 4.163 4.320 -0.003 0.000 0.218 207 A C 1.994 179.604 177.584 0.044 0.000 1.181 207 A CA 1.215 53.292 52.037 0.066 0.000 0.627 207 A CB -0.710 18.321 19.000 0.052 0.000 0.818 207 A HN 0.841 nan 8.150 nan 0.000 0.445 208 I N -0.515 120.074 120.570 0.032 0.000 2.179 208 I HA -0.222 3.947 4.170 -0.003 0.000 0.242 208 I C 2.354 178.479 176.117 0.014 0.000 1.088 208 I CA 1.163 62.473 61.300 0.017 0.000 1.357 208 I CB -0.335 37.672 38.000 0.012 0.000 1.051 208 I HN 0.156 nan 8.210 nan 0.000 0.409 209 V N 1.032 120.957 119.914 0.017 0.000 2.332 209 V HA -0.299 3.820 4.120 -0.003 0.000 0.248 209 V C 2.370 178.464 176.094 -0.000 0.000 1.055 209 V CA 1.798 64.099 62.300 0.001 0.000 1.038 209 V CB -0.534 31.282 31.823 -0.010 0.000 0.651 209 V HN 0.377 nan 8.190 nan 0.000 0.450 210 L N -0.572 120.665 121.223 0.024 0.000 2.056 210 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 210 L C 2.572 179.458 176.870 0.026 0.000 1.078 210 L CA 1.839 56.701 54.840 0.035 0.000 0.749 210 L CB -0.473 41.633 42.059 0.079 0.000 0.901 210 L HN 0.345 nan 8.230 nan 0.000 0.433 211 E N -0.351 119.860 120.200 0.018 0.000 2.150 211 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 211 E C 2.107 178.706 176.600 -0.002 0.000 0.985 211 E CA 0.767 57.168 56.400 0.002 0.000 0.814 211 E CB 0.281 29.974 29.700 -0.012 0.000 0.752 211 E HN 0.320 nan 8.360 nan 0.000 0.466 212 E N -0.287 119.912 120.200 -0.002 0.000 2.112 212 E HA -0.119 4.230 4.350 -0.003 0.000 0.190 212 E C 2.212 178.809 176.600 -0.004 0.000 0.979 212 E CA 0.575 56.972 56.400 -0.005 0.000 0.814 212 E CB -0.309 29.387 29.700 -0.006 0.000 0.762 212 E HN 0.367 nan 8.360 nan 0.000 0.460 213 C N 1.408 120.704 119.300 -0.005 0.000 2.413 213 C HA -0.081 4.377 4.460 -0.003 0.000 0.276 213 C C 2.635 177.629 174.990 0.006 0.000 1.248 213 C CA 0.509 59.524 59.018 -0.005 0.000 1.742 213 C CB -0.523 27.209 27.740 -0.013 0.000 2.017 213 C HN 0.348 nan 8.230 nan 0.000 0.481 214 K N 1.029 121.437 120.400 0.013 0.000 2.057 214 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 214 K C 2.191 178.801 176.600 0.018 0.000 1.050 214 K CA 1.642 57.944 56.287 0.024 0.000 0.935 214 K CB -0.392 32.130 32.500 0.036 0.000 0.715 214 K HN 0.433 nan 8.250 nan 0.000 0.439 215 A N 1.175 123.999 122.820 0.007 0.000 1.930 215 A HA -0.102 4.217 4.320 -0.003 0.000 0.217 215 A C 2.239 179.825 177.584 0.004 0.000 1.175 215 A CA 1.095 53.134 52.037 0.002 0.000 0.627 215 A CB -0.434 18.562 19.000 -0.007 0.000 0.815 215 A HN 0.263 nan 8.150 nan 0.000 0.443 216 L N -0.723 120.502 121.223 0.003 0.000 2.109 216 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 216 L C 2.493 179.366 176.870 0.007 0.000 1.086 216 L CA 0.745 55.587 54.840 0.003 0.000 0.760 216 L CB -0.403 41.656 42.059 -0.001 0.000 0.910 216 L HN 0.231 nan 8.230 nan 0.000 0.437 217 V N -0.554 119.366 119.914 0.010 0.000 2.295 217 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 217 V C 2.680 178.785 176.094 0.018 0.000 1.049 217 V CA 1.516 63.825 62.300 0.014 0.000 1.024 217 V CB -0.597 31.236 31.823 0.018 0.000 0.648 217 V HN 0.379 nan 8.190 nan 0.000 0.447 218 R N -0.580 119.933 120.500 0.022 0.000 2.115 218 R HA -0.077 4.261 4.340 -0.003 0.000 0.226 218 R C 2.376 178.688 176.300 0.020 0.000 1.100 218 R CA 1.352 57.468 56.100 0.026 0.000 0.980 218 R CB -1.735 28.584 30.300 0.033 0.000 0.875 218 R HN 0.623 nan 8.270 nan 0.000 0.445 219 C N 1.557 120.866 119.300 0.014 0.000 2.375 219 C HA -0.156 4.302 4.460 -0.003 0.000 0.274 219 C C 2.381 177.377 174.990 0.010 0.000 1.190 219 C CA 1.404 60.428 59.018 0.009 0.000 1.775 219 C CB -1.174 26.569 27.740 0.006 0.000 2.067 219 C HN 0.553 nan 8.230 nan 0.000 0.463 220 N N 0.129 118.835 118.700 0.011 0.000 2.459 220 N HA -0.049 4.689 4.740 -0.003 0.000 0.181 220 N C 1.389 176.907 175.510 0.012 0.000 1.046 220 N CA 1.611 54.667 53.050 0.010 0.000 0.904 220 N CB -0.078 38.415 38.487 0.010 0.000 0.964 220 N HN 0.850 nan 8.380 nan 0.000 0.444 221 I N -3.918 116.661 120.570 0.016 0.000 4.338 221 I HA 0.211 4.380 4.170 -0.003 0.000 0.329 221 I C 1.746 177.875 176.117 0.019 0.000 1.378 221 I CA -0.423 60.888 61.300 0.018 0.000 1.170 221 I CB 0.194 38.208 38.000 0.023 0.000 1.206 221 I HN -0.229 nan 8.210 nan 0.000 0.432 222 K N 1.233 121.644 120.400 0.019 0.000 2.026 222 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 222 K C 2.101 178.710 176.600 0.016 0.000 1.048 222 K CA 1.897 58.197 56.287 0.020 0.000 0.929 222 K CB -0.090 32.422 32.500 0.019 0.000 0.713 222 K HN 0.346 nan 8.250 nan 0.000 0.439 223 L N 2.031 123.261 121.223 0.012 0.000 2.012 223 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 223 L C 1.912 178.787 176.870 0.007 0.000 1.073 223 L CA 1.865 56.710 54.840 0.008 0.000 0.748 223 L CB -0.464 41.599 42.059 0.006 0.000 0.891 223 L HN 0.223 nan 8.230 nan 0.000 0.431 224 E N -0.675 119.530 120.200 0.008 0.000 2.097 224 E HA -0.259 4.089 4.350 -0.003 0.000 0.196 224 E C 2.249 178.852 176.600 0.006 0.000 1.000 224 E CA 1.775 58.179 56.400 0.006 0.000 0.804 224 E CB -0.284 29.421 29.700 0.009 0.000 0.740 224 E HN 0.529 nan 8.360 nan 0.000 0.454 225 L N 0.646 121.876 121.223 0.012 0.000 2.046 225 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 225 L C 2.337 179.213 176.870 0.010 0.000 1.077 225 L CA 1.285 56.133 54.840 0.013 0.000 0.747 225 L CB -0.360 41.714 42.059 0.025 0.000 0.896 225 L HN 0.132 nan 8.230 nan 0.000 0.432 226 E N -0.330 119.877 120.200 0.012 0.000 2.072 226 E HA -0.244 4.104 4.350 -0.003 0.000 0.191 226 E C 2.261 178.862 176.600 0.003 0.000 0.985 226 E CA 1.054 57.461 56.400 0.011 0.000 0.801 226 E CB -0.057 29.650 29.700 0.012 0.000 0.750 226 E HN 0.546 nan 8.360 nan 0.000 0.452 227 Q N 0.235 120.034 119.800 -0.001 0.000 2.119 227 Q HA -0.106 4.233 4.340 -0.003 0.000 0.201 227 Q C 2.259 178.249 176.000 -0.016 0.000 0.972 227 Q CA 1.130 56.928 55.803 -0.008 0.000 0.847 227 Q CB -0.129 28.605 28.738 -0.007 0.000 0.903 227 Q HN 0.223 nan 8.270 nan 0.000 0.433 228 A N 1.617 124.427 122.820 -0.017 0.000 1.883 228 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 228 A C 1.886 179.448 177.584 -0.037 0.000 1.186 228 A CA 1.896 53.915 52.037 -0.030 0.000 0.624 228 A CB -0.802 18.182 19.000 -0.026 0.000 0.822 228 A HN 0.346 nan 8.150 nan 0.000 0.444 229 N N 0.012 118.699 118.700 -0.022 0.000 2.069 229 N HA -0.212 4.526 4.740 -0.003 0.000 0.191 229 N C 1.820 177.316 175.510 -0.024 0.000 1.031 229 N CA 1.882 54.922 53.050 -0.017 0.000 0.852 229 N CB -0.376 38.116 38.487 0.008 0.000 1.018 229 N HN 0.604 nan 8.380 nan 0.000 0.423 230 E N 0.755 120.944 120.200 -0.018 0.000 2.033 230 E HA -0.262 4.087 4.350 -0.003 0.000 0.199 230 E C 1.940 178.516 176.600 -0.040 0.000 1.011 230 E CA 1.390 57.776 56.400 -0.022 0.000 0.815 230 E CB -0.170 29.521 29.700 -0.014 0.000 0.755 230 E HN 0.414 nan 8.360 nan 0.000 0.451 231 R N 0.323 120.796 120.500 -0.046 0.000 2.083 231 R HA -0.139 4.200 4.340 -0.003 0.000 0.237 231 R C 2.641 178.887 176.300 -0.090 0.000 1.137 231 R CA 1.857 57.921 56.100 -0.060 0.000 0.951 231 R CB -0.361 29.906 30.300 -0.056 0.000 0.851 231 R HN 0.342 nan 8.270 nan 0.000 0.434 232 E N 0.126 120.266 120.200 -0.101 0.000 2.070 232 E HA -0.235 4.113 4.350 -0.003 0.000 0.197 232 E C 2.144 178.641 176.600 -0.171 0.000 1.004 232 E CA 1.607 57.919 56.400 -0.147 0.000 0.805 232 E CB -0.154 29.460 29.700 -0.142 0.000 0.744 232 E HN 0.374 nan 8.360 nan 0.000 0.451 233 C N 0.705 119.934 119.300 -0.120 0.000 2.440 233 C HA -0.063 4.396 4.460 -0.003 0.000 0.278 233 C C 2.380 177.299 174.990 -0.118 0.000 1.295 233 C CA 0.398 59.349 59.018 -0.113 0.000 1.738 233 C CB -0.733 26.981 27.740 -0.043 0.000 1.987 233 C HN 0.449 nan 8.230 nan 0.000 0.492 234 E N 0.314 120.458 120.200 -0.093 0.000 2.118 234 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 234 E C 2.111 178.641 176.600 -0.117 0.000 0.992 234 E CA 1.290 57.640 56.400 -0.083 0.000 0.804 234 E CB -0.077 29.586 29.700 -0.061 0.000 0.741 234 E HN 0.479 nan 8.360 nan 0.000 0.458 235 V N 0.919 120.740 119.914 -0.156 0.000 2.488 235 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 235 V C 2.161 178.079 176.094 -0.293 0.000 1.046 235 V CA 1.070 63.258 62.300 -0.186 0.000 1.053 235 V CB -0.238 31.478 31.823 -0.177 0.000 0.679 235 V HN 0.255 nan 8.190 nan 0.000 0.458 236 L N -0.033 120.941 121.223 -0.415 0.000 2.083 236 L HA -0.184 4.154 4.340 -0.003 0.000 0.209 236 L C 2.691 179.191 176.870 -0.617 0.000 1.083 236 L CA 1.802 56.171 54.840 -0.785 0.000 0.752 236 L CB -0.487 40.979 42.059 -0.989 0.000 0.899 236 L HN 0.303 nan 8.230 nan 0.000 0.433 237 R N 1.281 121.621 120.500 -0.266 0.000 2.092 237 R HA -0.178 4.161 4.340 -0.003 0.000 0.231 237 R C 2.290 178.564 176.300 -0.045 0.000 1.119 237 R CA 1.543 57.604 56.100 -0.064 0.000 0.970 237 R CB -0.121 30.168 30.300 -0.018 0.000 0.864 237 R HN 0.380 nan 8.270 nan 0.000 0.440 238 K N -0.103 120.239 120.400 -0.096 0.000 2.305 238 K HA -0.024 4.295 4.320 -0.003 0.000 0.199 238 K C 1.810 178.375 176.600 -0.057 0.000 1.047 238 K CA 1.168 57.422 56.287 -0.056 0.000 0.976 238 K CB -0.041 32.427 32.500 -0.052 0.000 0.765 238 K HN 0.265 nan 8.250 nan 0.000 0.474 239 I N 0.190 120.674 120.570 -0.144 0.000 2.233 239 I HA -0.152 4.016 4.170 -0.003 0.000 0.243 239 I C 1.742 177.888 176.117 0.049 0.000 1.093 239 I CA 0.845 62.073 61.300 -0.119 0.000 1.380 239 I CB -0.236 37.608 38.000 -0.260 0.000 1.067 239 I HN 0.224 nan 8.210 nan 0.000 0.413 240 W N 0.787 122.091 121.300 0.006 0.000 2.800 240 W HA 0.019 4.681 4.660 0.002 0.000 0.249 240 W C 2.484 179.017 176.519 0.023 0.000 1.294 240 W CA 0.793 58.149 57.345 0.019 0.000 1.402 240 W CB -1.057 28.413 29.460 0.018 0.000 1.126 240 W HN 0.239 nan 8.180 nan 0.000 0.652 241 S N -0.608 115.214 115.700 0.203 0.000 2.577 241 S HA 0.104 4.573 4.470 -0.003 0.000 0.219 241 S C 0.717 175.372 174.600 0.092 0.000 0.962 241 S CA -0.052 58.226 58.200 0.130 0.000 0.921 241 S CB -0.449 62.806 63.200 0.093 0.000 0.789 241 S HN -0.006 nan 8.310 nan 0.000 0.497 242 S N 0.037 115.795 115.700 0.096 0.000 2.638 242 S HA 0.834 5.302 4.470 -0.003 0.000 0.298 242 S C 1.279 175.924 174.600 0.075 0.000 1.111 242 S CA -0.373 57.868 58.200 0.068 0.000 1.027 242 S CB 1.381 64.609 63.200 0.048 0.000 1.064 242 S HN 0.363 nan 8.310 nan 0.000 0.525 243 A N 1.299 124.153 122.820 0.056 0.000 1.873 243 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 243 A C 2.231 179.850 177.584 0.059 0.000 1.193 243 A CA 1.918 53.987 52.037 0.052 0.000 0.629 243 A CB -1.403 17.620 19.000 0.038 0.000 0.826 243 A HN 0.928 nan 8.150 nan 0.000 0.447 244 Q N -1.097 118.735 119.800 0.053 0.000 2.152 244 Q HA -0.163 4.175 4.340 -0.003 0.000 0.206 244 Q C 2.166 178.213 176.000 0.078 0.000 0.985 244 Q CA 1.378 57.214 55.803 0.055 0.000 0.863 244 Q CB -0.423 28.340 28.738 0.041 0.000 0.904 244 Q HN 0.724 nan 8.270 nan 0.000 0.422 245 G N 0.697 109.559 108.800 0.103 0.000 2.396 245 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.214 245 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.214 245 G C 1.378 176.390 174.900 0.188 0.000 1.166 245 G CA 0.304 45.505 45.100 0.168 0.000 0.793 245 G HN 0.344 nan 8.290 nan 0.000 0.533 246 I N 0.173 120.830 120.570 0.145 0.000 2.286 246 I HA -0.087 4.082 4.170 -0.003 0.000 0.248 246 I C 2.616 178.782 176.117 0.082 0.000 1.115 246 I CA 1.396 62.760 61.300 0.105 0.000 1.392 246 I CB -0.019 38.032 38.000 0.085 0.000 1.065 246 I HN 0.230 nan 8.210 nan 0.000 0.418 247 E N 0.075 120.320 120.200 0.075 0.000 2.058 247 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 247 E C 2.279 178.923 176.600 0.074 0.000 0.997 247 E CA 1.710 58.148 56.400 0.064 0.000 0.801 247 E CB -0.087 29.646 29.700 0.056 0.000 0.746 247 E HN 0.454 nan 8.360 nan 0.000 0.450 248 S N 0.496 116.246 115.700 0.084 0.000 2.359 248 S HA -0.193 4.276 4.470 -0.003 0.000 0.224 248 S C 1.927 176.581 174.600 0.090 0.000 1.035 248 S CA 1.232 59.486 58.200 0.090 0.000 1.018 248 S CB -0.166 63.091 63.200 0.094 0.000 0.876 248 S HN 0.265 nan 8.310 nan 0.000 0.448 249 M N 0.739 120.378 119.600 0.066 0.000 2.175 249 M HA -0.035 4.443 4.480 -0.003 0.000 0.264 249 M C 1.813 178.172 176.300 0.098 0.000 1.063 249 M CA 1.250 56.564 55.300 0.023 0.000 1.119 249 M CB -0.202 32.390 32.600 -0.014 0.000 1.377 249 M HN 0.269 nan 8.290 nan 0.000 0.415 250 L N 0.135 121.408 121.223 0.083 0.000 1.989 250 L HA -0.292 4.046 4.340 -0.003 0.000 0.211 250 L C 2.574 179.489 176.870 0.075 0.000 1.071 250 L CA 1.732 56.616 54.840 0.073 0.000 0.749 250 L CB -0.731 41.361 42.059 0.054 0.000 0.890 250 L HN 0.337 nan 8.230 nan 0.000 0.431 251 K N -0.678 119.771 120.400 0.081 0.000 2.044 251 K HA -0.298 4.020 4.320 -0.003 0.000 0.210 251 K C 2.292 178.947 176.600 0.092 0.000 1.049 251 K CA 2.109 58.442 56.287 0.077 0.000 0.927 251 K CB -0.402 32.148 32.500 0.083 0.000 0.713 251 K HN 0.177 nan 8.250 nan 0.000 0.443 252 Y N 0.910 121.224 120.300 0.024 0.000 2.128 252 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 252 Y C 1.843 177.779 175.900 0.060 0.000 1.154 252 Y CA 1.681 59.805 58.100 0.040 0.000 1.149 252 Y CB -0.224 38.240 38.460 0.007 0.000 0.976 252 Y HN -0.129 nan 8.280 nan 0.000 0.505 253 V N 0.521 120.458 119.914 0.039 0.000 2.453 253 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 253 V C 2.271 178.335 176.094 -0.051 0.000 1.048 253 V CA 1.986 64.286 62.300 0.001 0.000 1.049 253 V CB -0.469 31.429 31.823 0.125 0.000 0.672 253 V HN 0.384 nan 8.190 nan 0.000 0.457 254 E N 0.465 120.650 120.200 -0.024 0.000 2.046 254 E HA -0.157 4.191 4.350 -0.003 0.000 0.190 254 E C 2.065 178.637 176.600 -0.047 0.000 0.982 254 E CA 1.016 57.403 56.400 -0.022 0.000 0.800 254 E CB -0.444 29.256 29.700 0.000 0.000 0.756 254 E HN 0.538 nan 8.360 nan 0.000 0.449 255 N N 1.147 119.808 118.700 -0.066 0.000 2.272 255 N HA -0.090 4.648 4.740 -0.003 0.000 0.185 255 N C 0.825 176.274 175.510 -0.102 0.000 1.014 255 N CA 0.790 53.797 53.050 -0.072 0.000 0.870 255 N CB -0.015 38.434 38.487 -0.064 0.000 0.975 255 N HN 0.138 nan 8.380 nan 0.000 0.433 256 K N 0.000 120.304 120.400 -0.159 0.000 2.780 256 K HA 0.000 4.319 4.320 -0.003 0.000 0.191 256 K CA 0.000 56.202 56.287 -0.141 0.000 0.838 256 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543