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 1af4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 Q N 1.582 121.366 119.800 -0.027 0.000 2.257 2 Q HA 0.639 4.997 4.340 0.030 0.000 0.255 2 Q C -0.510 175.471 176.000 -0.032 0.000 0.920 2 Q CA -0.201 55.576 55.803 -0.043 0.000 0.927 2 Q CB 1.123 29.844 28.738 -0.028 0.000 1.229 2 Q HN 0.684 nan 8.270 nan 0.000 0.433 3 T N 2.642 117.174 114.554 -0.036 0.000 2.909 3 T HA 0.366 4.734 4.350 0.030 0.000 0.286 3 T C -0.707 174.003 174.700 0.017 0.000 1.002 3 T CA -0.505 61.597 62.100 0.004 0.000 1.074 3 T CB 1.145 70.047 68.868 0.056 0.000 0.984 3 T HN 0.432 nan 8.240 nan 0.000 0.495 4 V N 5.723 125.652 119.914 0.024 0.000 2.293 4 V HA 0.292 4.430 4.120 0.030 0.000 0.275 4 V C -2.136 173.987 176.094 0.048 0.000 1.021 4 V CA -1.821 60.496 62.300 0.029 0.000 0.815 4 V CB 0.755 32.594 31.823 0.026 0.000 1.025 4 V HN 0.745 nan 8.190 nan 0.000 0.448 5 P HA 0.056 nan 4.420 nan 0.000 0.268 5 P C 0.673 177.974 177.300 0.002 0.000 1.204 5 P CA -0.208 62.915 63.100 0.039 0.000 0.768 5 P CB 0.292 32.004 31.700 0.019 0.000 0.842 6 Y N 2.230 122.571 120.300 0.068 0.000 2.219 6 Y HA -0.271 4.295 4.550 0.025 0.000 0.283 6 Y C 2.079 178.016 175.900 0.062 0.000 1.191 6 Y CA 1.926 60.056 58.100 0.050 0.000 1.199 6 Y CB -1.833 36.646 38.460 0.033 0.000 0.972 6 Y HN 0.394 nan 8.280 nan 0.000 0.527 7 G N 1.552 110.019 108.800 -0.556 0.000 2.469 7 G HA2 -0.335 3.644 3.960 0.030 0.000 0.219 7 G HA3 -0.335 3.644 3.960 0.030 0.000 0.219 7 G C 1.674 176.573 174.900 -0.000 0.000 1.150 7 G CA 1.721 46.621 45.100 -0.333 0.000 0.763 7 G HN 0.762 nan 8.290 nan 0.000 0.561 8 I N 0.642 121.237 120.570 0.042 0.000 2.202 8 I HA 0.014 4.203 4.170 0.030 0.000 0.242 8 I C -0.353 175.805 176.117 0.068 0.000 1.091 8 I CA 1.108 62.450 61.300 0.071 0.000 1.368 8 I CB -0.791 37.236 38.000 0.044 0.000 1.058 8 I HN 0.044 nan 8.210 nan 0.000 0.410 9 P HA -0.074 nan 4.420 nan 0.000 0.220 9 P C 2.026 179.373 177.300 0.078 0.000 1.152 9 P CA 0.972 64.114 63.100 0.070 0.000 0.812 9 P CB -0.160 31.584 31.700 0.074 0.000 0.792 10 L N 0.462 121.745 121.223 0.101 0.000 2.131 10 L HA -0.090 4.269 4.340 0.030 0.000 0.210 10 L C 1.816 178.726 176.870 0.067 0.000 1.092 10 L CA 1.702 56.604 54.840 0.105 0.000 0.759 10 L CB -1.065 41.102 42.059 0.180 0.000 0.903 10 L HN -0.045 nan 8.230 nan 0.000 0.435 11 I N -4.952 115.654 120.570 0.060 0.000 3.875 11 I HA 0.199 4.387 4.170 0.030 0.000 0.329 11 I C 0.703 176.856 176.117 0.060 0.000 1.295 11 I CA -0.134 61.199 61.300 0.055 0.000 1.129 11 I CB -0.187 37.850 38.000 0.063 0.000 1.008 11 I HN 0.054 nan 8.210 nan 0.000 0.413 12 K N 0.814 121.250 120.400 0.060 0.000 3.230 12 K HA -0.208 4.131 4.320 0.030 0.000 0.285 12 K C 1.070 177.707 176.600 0.062 0.000 1.196 12 K CA 0.740 57.061 56.287 0.057 0.000 0.838 12 K CB -1.857 30.674 32.500 0.052 0.000 1.262 12 K HN 0.656 nan 8.250 nan 0.000 0.492 13 A N 0.832 123.692 122.820 0.067 0.000 1.930 13 A HA -0.215 4.123 4.320 0.030 0.000 0.217 13 A C 1.847 179.468 177.584 0.062 0.000 1.175 13 A CA 1.818 53.896 52.037 0.068 0.000 0.627 13 A CB -0.312 18.730 19.000 0.070 0.000 0.815 13 A HN 0.581 nan 8.150 nan 0.000 0.443 14 D N 0.360 120.793 120.400 0.054 0.000 2.144 14 D HA -0.198 4.461 4.640 0.030 0.000 0.199 14 D C 1.493 177.823 176.300 0.049 0.000 0.984 14 D CA 1.365 55.392 54.000 0.046 0.000 0.834 14 D CB -0.424 40.401 40.800 0.040 0.000 0.955 14 D HN 0.345 nan 8.370 nan 0.000 0.465 15 K N 0.726 121.159 120.400 0.055 0.000 2.002 15 K HA -0.048 4.291 4.320 0.030 0.000 0.209 15 K C 2.528 179.175 176.600 0.078 0.000 1.048 15 K CA 0.863 57.184 56.287 0.058 0.000 0.930 15 K CB -0.760 31.774 32.500 0.056 0.000 0.714 15 K HN 0.184 nan 8.250 nan 0.000 0.438 16 V N 2.259 122.230 119.914 0.094 0.000 2.287 16 V HA -0.275 3.864 4.120 0.030 0.000 0.248 16 V C 2.564 178.755 176.094 0.163 0.000 1.053 16 V CA 1.785 64.172 62.300 0.146 0.000 1.027 16 V CB -0.697 31.204 31.823 0.130 0.000 0.646 16 V HN 0.361 nan 8.190 nan 0.000 0.447 17 Q N -0.057 119.804 119.800 0.101 0.000 2.096 17 Q HA -0.221 4.137 4.340 0.030 0.000 0.204 17 Q C 2.424 178.435 176.000 0.018 0.000 0.982 17 Q CA 1.853 57.692 55.803 0.060 0.000 0.850 17 Q CB -0.487 28.275 28.738 0.040 0.000 0.901 17 Q HN 0.685 nan 8.270 nan 0.000 0.422 18 A N 0.930 123.766 122.820 0.027 0.000 2.024 18 A HA -0.236 4.102 4.320 0.030 0.000 0.220 18 A C 1.807 179.384 177.584 -0.013 0.000 1.164 18 A CA 1.362 53.402 52.037 0.006 0.000 0.643 18 A CB -0.357 18.655 19.000 0.020 0.000 0.806 18 A HN 0.379 nan 8.150 nan 0.000 0.451 19 Q N -1.998 117.814 119.800 0.020 0.000 2.472 19 Q HA 0.198 4.556 4.340 0.030 0.000 0.208 19 Q C 1.314 177.140 176.000 -0.290 0.000 0.958 19 Q CA 0.513 56.319 55.803 0.005 0.000 0.932 19 Q CB 0.029 28.923 28.738 0.259 0.000 1.007 19 Q HN 0.891 nan 8.270 nan 0.000 0.508 20 G N 0.143 108.761 108.800 -0.304 0.000 2.218 20 G HA2 -0.224 3.754 3.960 0.030 0.000 0.216 20 G HA3 -0.224 3.754 3.960 0.030 0.000 0.216 20 G C -0.231 174.317 174.900 -0.587 0.000 0.994 20 G CA -0.517 44.293 45.100 -0.482 0.000 0.637 20 G HN 0.237 nan 8.290 nan 0.000 0.505 21 F N 1.521 121.463 119.950 -0.013 0.000 2.390 21 F HA 0.610 5.155 4.527 0.030 0.000 0.361 21 F C 1.268 177.067 175.800 -0.002 0.000 1.124 21 F CA -0.320 57.672 58.000 -0.014 0.000 1.149 21 F CB 1.478 40.462 39.000 -0.026 0.000 1.160 21 F HN -0.083 nan 8.300 nan 0.000 0.501 22 K N 1.642 122.108 120.400 0.110 0.000 2.469 22 K HA 0.314 4.652 4.320 0.030 0.000 0.204 22 K C 1.057 177.701 176.600 0.074 0.000 1.047 22 K CA 0.200 56.530 56.287 0.072 0.000 1.072 22 K CB 1.094 33.609 32.500 0.024 0.000 0.863 22 K HN 0.929 nan 8.250 nan 0.000 0.530 23 G N 1.442 110.302 108.800 0.100 0.000 2.157 23 G HA2 -0.281 3.697 3.960 0.030 0.000 0.239 23 G HA3 -0.281 3.697 3.960 0.030 0.000 0.239 23 G C 0.243 175.187 174.900 0.074 0.000 0.982 23 G CA -0.055 45.094 45.100 0.083 0.000 0.650 23 G HN 0.412 nan 8.290 nan 0.000 0.527 24 A N -0.023 122.838 122.820 0.070 0.000 2.540 24 A HA 0.507 4.845 4.320 0.030 0.000 0.239 24 A C 1.379 179.002 177.584 0.064 0.000 1.061 24 A CA 1.595 53.667 52.037 0.058 0.000 0.758 24 A CB -0.095 18.930 19.000 0.042 0.000 0.991 24 A HN 1.449 nan 8.150 nan 0.000 0.502 25 N N -0.809 117.928 118.700 0.062 0.000 2.980 25 N HA -0.153 4.605 4.740 0.030 0.000 0.219 25 N C -0.291 175.259 175.510 0.067 0.000 0.883 25 N CA 1.321 54.408 53.050 0.062 0.000 1.018 25 N CB -1.740 36.779 38.487 0.054 0.000 1.041 25 N HN 0.525 nan 8.380 nan 0.000 0.592 26 V N 1.738 121.697 119.914 0.073 0.000 2.432 26 V HA 0.196 4.334 4.120 0.030 0.000 0.275 26 V C 0.701 176.853 176.094 0.098 0.000 1.043 26 V CA -0.376 61.967 62.300 0.073 0.000 0.925 26 V CB 1.448 33.313 31.823 0.069 0.000 0.985 26 V HN 0.021 nan 8.190 nan 0.000 0.466 27 K N 4.081 124.534 120.400 0.089 0.000 2.284 27 K HA 0.522 4.861 4.320 0.030 0.000 0.287 27 K C -0.926 175.742 176.600 0.113 0.000 1.081 27 K CA -0.288 56.074 56.287 0.125 0.000 0.910 27 K CB 1.427 33.923 32.500 -0.006 0.000 1.088 27 K HN 0.455 nan 8.250 nan 0.000 0.478 28 V N 2.678 122.704 119.914 0.187 0.000 2.409 28 V HA 0.459 4.597 4.120 0.030 0.000 0.291 28 V C -0.340 175.886 176.094 0.221 0.000 1.020 28 V CA -0.887 61.507 62.300 0.156 0.000 0.848 28 V CB 1.516 33.410 31.823 0.118 0.000 0.990 28 V HN 0.849 nan 8.190 nan 0.000 0.430 29 A N 4.786 127.715 122.820 0.183 0.000 2.304 29 A HA 0.802 5.140 4.320 0.030 0.000 0.323 29 A C -0.650 177.032 177.584 0.163 0.000 1.195 29 A CA -0.506 51.666 52.037 0.225 0.000 0.826 29 A CB 1.378 20.524 19.000 0.243 0.000 1.184 29 A HN 0.665 nan 8.150 nan 0.000 0.496 30 V N 4.082 124.086 119.914 0.150 0.000 2.294 30 V HA 0.189 4.327 4.120 0.030 0.000 0.272 30 V C -0.574 175.585 176.094 0.109 0.000 1.027 30 V CA -0.261 62.105 62.300 0.111 0.000 0.823 30 V CB 0.680 32.552 31.823 0.082 0.000 1.030 30 V HN 0.708 nan 8.190 nan 0.000 0.457 31 L N 5.745 127.034 121.223 0.111 0.000 2.363 31 L HA 0.459 4.817 4.340 0.030 0.000 0.286 31 L C 0.352 177.284 176.870 0.103 0.000 1.106 31 L CA 1.045 55.948 54.840 0.105 0.000 0.859 31 L CB -0.242 41.882 42.059 0.107 0.000 1.223 31 L HN 0.697 nan 8.230 nan 0.000 0.446 32 D N -0.184 120.274 120.400 0.096 0.000 3.966 32 D HA 0.186 4.844 4.640 0.030 0.000 0.310 32 D C 0.468 176.815 176.300 0.078 0.000 1.536 32 D CA 0.338 54.405 54.000 0.112 0.000 0.980 32 D CB 1.495 42.390 40.800 0.158 0.000 1.397 32 D HN 0.269 nan 8.370 nan 0.000 0.643 33 T N -0.726 113.880 114.554 0.087 0.000 3.235 33 T HA 0.521 4.889 4.350 0.030 0.000 0.251 33 T C 0.962 175.678 174.700 0.026 0.000 1.060 33 T CA 0.725 62.850 62.100 0.042 0.000 0.949 33 T CB -0.133 68.757 68.868 0.037 0.000 1.020 33 T HN 0.799 nan 8.240 nan 0.000 0.564 34 G N 1.002 109.825 108.800 0.039 0.000 2.610 34 G HA2 0.041 4.020 3.960 0.030 0.000 0.304 34 G HA3 0.041 4.020 3.960 0.030 0.000 0.304 34 G C -1.076 173.833 174.900 0.015 0.000 1.309 34 G CA -0.581 44.535 45.100 0.027 0.000 0.906 34 G HN 0.635 nan 8.290 nan 0.000 0.521 35 I N -0.418 120.149 120.570 -0.004 0.000 2.722 35 I HA 0.338 4.527 4.170 0.030 0.000 0.295 35 I C 0.229 176.315 176.117 -0.052 0.000 1.161 35 I CA -0.701 60.585 61.300 -0.023 0.000 1.032 35 I CB 2.302 40.300 38.000 -0.003 0.000 1.244 35 I HN 0.650 nan 8.210 nan 0.000 0.421 36 Q N 4.270 124.036 119.800 -0.057 0.000 2.513 36 Q HA 0.225 4.583 4.340 0.030 0.000 0.227 36 Q C 0.854 176.838 176.000 -0.026 0.000 1.257 36 Q CA -0.051 55.719 55.803 -0.056 0.000 0.915 36 Q CB 1.025 29.739 28.738 -0.040 0.000 1.507 36 Q HN 0.914 nan 8.270 nan 0.000 0.543 37 A N 2.722 125.506 122.820 -0.060 0.000 2.076 37 A HA -0.189 4.149 4.320 0.030 0.000 0.220 37 A C 1.945 179.513 177.584 -0.026 0.000 1.160 37 A CA 1.831 53.841 52.037 -0.045 0.000 0.653 37 A CB -0.239 18.708 19.000 -0.088 0.000 0.801 37 A HN 0.785 nan 8.150 nan 0.000 0.455 38 S N -1.152 114.524 115.700 -0.040 0.000 2.561 38 S HA -0.042 4.446 4.470 0.030 0.000 0.225 38 S C 0.831 175.414 174.600 -0.028 0.000 0.977 38 S CA -0.126 58.048 58.200 -0.043 0.000 0.926 38 S CB -0.593 62.564 63.200 -0.071 0.000 0.769 38 S HN 0.613 nan 8.310 nan 0.000 0.533 39 H N 4.565 123.586 119.070 -0.082 0.000 3.070 39 H HA 0.093 4.667 4.556 0.030 0.000 0.313 39 H C -1.466 173.832 175.328 -0.050 0.000 0.997 39 H CA -0.968 55.028 56.048 -0.087 0.000 1.438 39 H CB 1.159 30.855 29.762 -0.111 0.000 1.455 39 H HN 0.163 nan 8.280 nan 0.000 0.575 40 P HA -0.105 nan 4.420 nan 0.000 0.225 40 P C 0.605 178.016 177.300 0.185 0.000 1.148 40 P CA 0.910 64.061 63.100 0.084 0.000 0.779 40 P CB 0.487 32.196 31.700 0.015 0.000 0.780 41 D N -0.796 119.831 120.400 0.378 0.000 2.342 41 D HA 0.224 4.882 4.640 0.030 0.000 0.221 41 D C 0.217 176.568 176.300 0.084 0.000 1.101 41 D CA 0.122 54.263 54.000 0.235 0.000 0.837 41 D CB -0.126 40.871 40.800 0.327 0.000 0.938 41 D HN 0.129 nan 8.370 nan 0.000 0.508 42 L N -0.153 121.115 121.223 0.075 0.000 2.371 42 L HA 0.460 4.818 4.340 0.030 0.000 0.262 42 L C -0.544 176.333 176.870 0.012 0.000 1.006 42 L CA -1.055 53.788 54.840 0.004 0.000 0.818 42 L CB 2.058 44.091 42.059 -0.045 0.000 1.354 42 L HN -0.313 nan 8.230 nan 0.000 0.415 43 N N 1.192 119.888 118.700 -0.007 0.000 2.804 43 N HA 0.320 5.079 4.740 0.030 0.000 0.251 43 N C -1.398 174.091 175.510 -0.035 0.000 1.250 43 N CA -0.297 52.744 53.050 -0.014 0.000 0.820 43 N CB 1.119 39.598 38.487 -0.013 0.000 1.156 43 N HN 0.243 nan 8.380 nan 0.000 0.512 44 V N 2.797 122.693 119.914 -0.030 0.000 2.427 44 V HA 0.106 4.244 4.120 0.030 0.000 0.268 44 V C 1.392 177.434 176.094 -0.086 0.000 1.046 44 V CA -0.355 61.919 62.300 -0.043 0.000 0.970 44 V CB 1.134 32.968 31.823 0.018 0.000 1.001 44 V HN 0.384 nan 8.190 nan 0.000 0.476 45 V N 4.121 123.893 119.914 -0.238 0.000 3.052 45 V HA 0.372 4.510 4.120 0.030 0.000 0.254 45 V C 1.228 177.146 176.094 -0.293 0.000 1.100 45 V CA 1.651 63.768 62.300 -0.305 0.000 1.112 45 V CB -0.216 31.341 31.823 -0.443 0.000 0.738 45 V HN 1.101 nan 8.190 nan 0.000 0.469 46 G N -2.057 106.553 108.800 -0.317 0.000 2.356 46 G HA2 0.580 4.558 3.960 0.030 0.000 0.281 46 G HA3 0.580 4.558 3.960 0.030 0.000 0.281 46 G C -0.342 174.417 174.900 -0.235 0.000 1.246 46 G CA 0.321 45.338 45.100 -0.140 0.000 0.889 46 G HN 0.926 nan 8.290 nan 0.000 0.486 47 G N -1.782 106.810 108.800 -0.347 0.000 2.302 47 G HA2 0.669 4.647 3.960 0.030 0.000 0.276 47 G HA3 0.669 4.647 3.960 0.030 0.000 0.276 47 G C -0.643 173.529 174.900 -1.213 0.000 1.316 47 G CA 1.052 45.761 45.100 -0.651 0.000 0.988 47 G HN 2.542 nan 8.290 nan 0.000 0.479 48 A N -1.399 120.704 122.820 -1.194 0.000 2.610 48 A HA 0.965 5.303 4.320 0.030 0.000 0.291 48 A C -0.513 176.672 177.584 -0.665 0.000 1.086 48 A CA 0.609 52.039 52.037 -1.011 0.000 0.677 48 A CB 1.400 19.523 19.000 -1.462 0.000 1.278 48 A HN 2.172 nan 8.150 nan 0.000 0.414 49 S N -0.423 114.926 115.700 -0.586 0.000 2.519 49 S HA 0.709 5.197 4.470 0.030 0.000 0.309 49 S C -1.072 173.161 174.600 -0.612 0.000 1.100 49 S CA -0.340 57.625 58.200 -0.391 0.000 1.059 49 S CB 0.198 63.316 63.200 -0.137 0.000 1.008 49 S HN 0.596 nan 8.310 nan 0.000 0.478 50 F N 3.234 123.140 119.950 -0.074 0.000 2.654 50 F HA 0.382 4.927 4.527 0.029 0.000 0.303 50 F C 0.171 175.956 175.800 -0.026 0.000 1.099 50 F CA -0.192 57.780 58.000 -0.046 0.000 1.270 50 F CB 0.860 39.835 39.000 -0.042 0.000 1.024 50 F HN 0.281 nan 8.300 nan 0.000 0.548 51 V N 0.920 120.865 119.914 0.052 0.000 2.472 51 V HA 0.673 4.811 4.120 0.030 0.000 0.290 51 V C 0.355 176.451 176.094 0.003 0.000 1.037 51 V CA -1.332 60.987 62.300 0.032 0.000 0.908 51 V CB 1.296 33.126 31.823 0.013 0.000 0.985 51 V HN 0.153 nan 8.190 nan 0.000 0.454 52 A N 3.544 126.369 122.820 0.009 0.000 2.450 52 A HA 0.562 4.900 4.320 0.030 0.000 0.255 52 A C 1.438 179.014 177.584 -0.013 0.000 1.096 52 A CA 0.562 52.598 52.037 -0.001 0.000 0.778 52 A CB -0.208 18.796 19.000 0.006 0.000 1.031 52 A HN 2.118 nan 8.150 nan 0.000 0.494 53 G N 1.577 110.366 108.800 -0.019 0.000 2.212 53 G HA2 -0.223 3.755 3.960 0.030 0.000 0.266 53 G HA3 -0.223 3.755 3.960 0.030 0.000 0.266 53 G C -0.001 174.878 174.900 -0.035 0.000 0.978 53 G CA 0.781 45.866 45.100 -0.025 0.000 0.632 53 G HN 0.865 nan 8.290 nan 0.000 0.537 54 E N 0.316 120.493 120.200 -0.039 0.000 2.199 54 E HA 0.658 5.027 4.350 0.030 0.000 0.265 54 E C 0.444 177.007 176.600 -0.062 0.000 0.882 54 E CA -0.161 56.208 56.400 -0.051 0.000 0.759 54 E CB 1.797 31.471 29.700 -0.044 0.000 1.148 54 E HN 0.539 nan 8.360 nan 0.000 0.412 58 N N 2.086 120.292 118.700 -0.823 0.000 2.461 58 N HA 0.103 4.862 4.740 0.030 0.000 0.188 58 N C 0.196 175.537 175.510 -0.282 0.000 1.134 58 N CA 0.736 53.425 53.050 -0.602 0.000 0.878 58 N CB 0.173 38.193 38.487 -0.778 0.000 0.972 58 N HN 0.481 nan 8.380 nan 0.000 0.456 59 T N -2.482 111.946 114.554 -0.210 0.000 2.932 59 T HA 0.317 4.685 4.350 0.030 0.000 0.289 59 T C -1.379 173.261 174.700 -0.100 0.000 1.039 59 T CA -0.901 61.115 62.100 -0.140 0.000 1.024 59 T CB 2.273 71.065 68.868 -0.128 0.000 1.090 59 T HN -0.024 nan 8.240 nan 0.000 0.496 60 D N 0.235 120.579 120.400 -0.093 0.000 2.402 60 D HA 0.420 5.079 4.640 0.030 0.000 0.252 60 D C 0.879 177.122 176.300 -0.095 0.000 1.294 60 D CA -0.526 53.425 54.000 -0.081 0.000 0.948 60 D CB 0.756 41.506 40.800 -0.083 0.000 1.202 60 D HN 0.796 nan 8.370 nan 0.000 0.561 61 G N 2.892 111.648 108.800 -0.074 0.000 3.088 61 G HA2 -0.114 3.865 3.960 0.030 0.000 0.212 61 G HA3 -0.114 3.865 3.960 0.030 0.000 0.212 61 G C 0.969 175.831 174.900 -0.064 0.000 1.173 61 G CA -0.124 44.934 45.100 -0.071 0.000 0.779 61 G HN 0.481 nan 8.290 nan 0.000 0.540 62 N N -0.372 118.289 118.700 -0.064 0.000 2.612 62 N HA 0.155 4.913 4.740 0.030 0.000 0.224 62 N C 1.681 177.153 175.510 -0.063 0.000 1.051 62 N CA 1.589 54.617 53.050 -0.037 0.000 0.889 62 N CB 0.571 39.054 38.487 -0.006 0.000 1.449 62 N HN 0.291 nan 8.380 nan 0.000 0.442 63 G N 0.647 109.376 108.800 -0.119 0.000 2.436 63 G HA2 -0.241 3.737 3.960 0.030 0.000 0.204 63 G HA3 -0.241 3.737 3.960 0.030 0.000 0.204 63 G C 0.941 175.844 174.900 0.005 0.000 1.026 63 G CA 0.434 45.357 45.100 -0.295 0.000 0.658 63 G HN 0.509 nan 8.290 nan 0.000 0.499 64 H N 1.423 120.507 119.070 0.024 0.000 2.289 64 H HA -0.123 4.448 4.556 0.024 0.000 0.296 64 H C 2.759 178.132 175.328 0.074 0.000 1.091 64 H CA 2.976 59.066 56.048 0.070 0.000 1.274 64 H CB -0.637 29.143 29.762 0.030 0.000 1.364 64 H HN 0.471 nan 8.280 nan 0.000 0.490 65 G N -0.843 108.048 108.800 0.151 0.000 2.422 65 G HA2 -0.226 3.753 3.960 0.030 0.000 0.218 65 G HA3 -0.226 3.753 3.960 0.030 0.000 0.218 65 G C 1.756 176.661 174.900 0.007 0.000 1.146 65 G CA 1.218 46.365 45.100 0.079 0.000 0.769 65 G HN 0.430 nan 8.290 nan 0.000 0.547 66 T N -0.510 114.031 114.554 -0.021 0.000 2.915 66 T HA -0.057 4.311 4.350 0.030 0.000 0.269 66 T C 1.950 176.613 174.700 -0.061 0.000 1.071 66 T CA 0.987 63.045 62.100 -0.071 0.000 1.132 66 T CB -0.250 68.546 68.868 -0.120 0.000 0.878 66 T HN 0.396 nan 8.240 nan 0.000 0.479 67 H N 0.441 119.470 119.070 -0.067 0.000 2.343 67 H HA 0.066 4.644 4.556 0.037 0.000 0.303 67 H C 2.259 177.522 175.328 -0.109 0.000 1.068 67 H CA 1.106 57.128 56.048 -0.043 0.000 1.359 67 H CB -0.084 29.697 29.762 0.032 0.000 1.402 67 H HN 0.142 nan 8.280 nan 0.000 0.515 68 V N 1.308 121.197 119.914 -0.041 0.000 2.295 68 V HA -0.250 3.888 4.120 0.030 0.000 0.246 68 V C 2.997 179.032 176.094 -0.099 0.000 1.049 68 V CA 1.575 63.826 62.300 -0.082 0.000 1.024 68 V CB -1.123 30.654 31.823 -0.075 0.000 0.648 68 V HN 0.532 nan 8.190 nan 0.000 0.447 69 A N 0.438 123.211 122.820 -0.078 0.000 1.940 69 A HA -0.141 4.197 4.320 0.030 0.000 0.219 69 A C 2.391 179.902 177.584 -0.122 0.000 1.176 69 A CA 2.040 54.033 52.037 -0.073 0.000 0.631 69 A CB -1.175 17.792 19.000 -0.054 0.000 0.814 69 A HN 0.552 nan 8.150 nan 0.000 0.446 70 G N -1.398 107.290 108.800 -0.186 0.000 2.408 70 G HA2 -0.120 3.858 3.960 0.030 0.000 0.217 70 G HA3 -0.120 3.858 3.960 0.030 0.000 0.217 70 G C 1.537 176.305 174.900 -0.219 0.000 1.150 70 G CA 1.548 46.513 45.100 -0.225 0.000 0.776 70 G HN 0.430 nan 8.290 nan 0.000 0.542 71 T N 0.718 115.114 114.554 -0.263 0.000 2.867 71 T HA -0.072 4.296 4.350 0.030 0.000 0.268 71 T C 2.549 177.099 174.700 -0.250 0.000 1.057 71 T CA 1.222 63.136 62.100 -0.309 0.000 1.136 71 T CB -0.073 68.553 68.868 -0.404 0.000 0.874 71 T HN 0.101 nan 8.240 nan 0.000 0.466 72 V N 0.696 120.510 119.914 -0.167 0.000 2.302 72 V HA 0.186 4.324 4.120 0.030 0.000 0.243 72 V C 2.013 178.068 176.094 -0.066 0.000 1.036 72 V CA 1.465 63.705 62.300 -0.099 0.000 1.020 72 V CB -0.483 31.313 31.823 -0.046 0.000 0.657 72 V HN 0.473 nan 8.190 nan 0.000 0.453 73 A N -0.568 122.213 122.820 -0.065 0.000 2.594 73 A HA 0.728 5.066 4.320 0.030 0.000 0.292 73 A C 0.712 178.267 177.584 -0.049 0.000 1.026 73 A CA 0.286 52.298 52.037 -0.042 0.000 0.983 73 A CB -0.224 18.766 19.000 -0.016 0.000 1.233 73 A HN 0.454 nan 8.150 nan 0.000 0.519 74 A N 0.777 123.554 122.820 -0.072 0.000 2.548 74 A HA 0.444 4.782 4.320 0.030 0.000 0.247 74 A C 0.515 178.084 177.584 -0.025 0.000 1.067 74 A CA 0.062 52.065 52.037 -0.057 0.000 0.757 74 A CB -0.401 18.559 19.000 -0.066 0.000 0.996 74 A HN 0.637 nan 8.150 nan 0.000 0.504 75 L N 1.812 123.032 121.223 -0.005 0.000 2.543 75 L HA -0.040 4.318 4.340 0.030 0.000 0.285 75 L C 0.570 177.442 176.870 0.003 0.000 1.236 75 L CA 0.058 54.901 54.840 0.005 0.000 0.871 75 L CB 0.121 42.192 42.059 0.019 0.000 1.121 75 L HN 0.722 nan 8.230 nan 0.000 0.501 76 D N 3.803 124.204 120.400 0.001 0.000 2.393 76 D HA 0.229 4.888 4.640 0.030 0.000 0.232 76 D C -0.248 176.053 176.300 0.002 0.000 1.192 76 D CA -0.081 53.918 54.000 -0.001 0.000 0.882 76 D CB 0.220 41.019 40.800 -0.003 0.000 1.038 76 D HN 0.695 nan 8.370 nan 0.000 0.499 77 N N -0.093 118.608 118.700 0.002 0.000 3.662 77 N HA 0.142 4.900 4.740 0.030 0.000 0.343 77 N C -0.145 175.366 175.510 0.002 0.000 1.583 77 N CA -0.708 52.345 53.050 0.005 0.000 0.710 77 N CB 0.397 38.892 38.487 0.014 0.000 2.746 77 N HN 0.060 nan 8.380 nan 0.000 0.577 78 T N -2.063 112.494 114.554 0.005 0.000 3.186 78 T HA 0.258 4.627 4.350 0.030 0.000 0.257 78 T C -0.024 174.676 174.700 0.000 0.000 1.029 78 T CA -0.036 62.065 62.100 0.002 0.000 0.916 78 T CB -0.392 68.479 68.868 0.005 0.000 1.041 78 T HN 0.485 nan 8.240 nan 0.000 0.562 79 T N -0.354 114.200 114.554 -0.000 0.000 2.894 79 T HA 0.586 4.954 4.350 0.030 0.000 0.309 79 T C 0.524 175.191 174.700 -0.055 0.000 1.208 79 T CA 0.668 62.763 62.100 -0.008 0.000 1.016 79 T CB 1.145 70.038 68.868 0.042 0.000 1.192 79 T HN 0.750 nan 8.240 nan 0.000 0.491 80 G N 1.756 110.427 108.800 -0.215 0.000 2.531 80 G HA2 -0.156 3.823 3.960 0.030 0.000 0.274 80 G HA3 -0.156 3.823 3.960 0.030 0.000 0.274 80 G C 0.103 174.728 174.900 -0.458 0.000 1.159 80 G CA 0.623 45.319 45.100 -0.674 0.000 0.969 80 G HN 1.802 nan 8.290 nan 0.000 0.554 81 V N -2.200 117.536 119.914 -0.296 0.000 3.229 81 V HA 0.928 5.066 4.120 0.030 0.000 0.310 81 V C -0.102 175.956 176.094 -0.060 0.000 1.206 81 V CA -0.363 61.860 62.300 -0.128 0.000 1.051 81 V CB 1.704 33.464 31.823 -0.104 0.000 1.183 81 V HN 1.789 nan 8.190 nan 0.000 0.466 82 L N 1.334 122.532 121.223 -0.041 0.000 2.381 82 L HA 0.921 5.279 4.340 0.030 0.000 0.274 82 L C 0.313 177.154 176.870 -0.047 0.000 0.988 82 L CA 0.247 55.068 54.840 -0.032 0.000 0.824 82 L CB 1.094 43.144 42.059 -0.015 0.000 1.263 82 L HN 1.117 nan 8.230 nan 0.000 0.410 83 G N 3.000 111.770 108.800 -0.051 0.000 2.537 83 G HA2 0.436 4.414 3.960 0.030 0.000 0.273 83 G HA3 0.436 4.414 3.960 0.030 0.000 0.273 83 G C 0.688 175.561 174.900 -0.044 0.000 1.189 83 G CA -0.233 44.825 45.100 -0.070 0.000 0.881 83 G HN 0.572 nan 8.290 nan 0.000 0.535 84 V N 0.848 120.728 119.914 -0.057 0.000 2.358 84 V HA 0.043 4.181 4.120 0.030 0.000 0.246 84 V C 1.997 178.098 176.094 0.011 0.000 1.047 84 V CA 2.186 64.477 62.300 -0.015 0.000 1.035 84 V CB -0.449 31.362 31.823 -0.020 0.000 0.658 84 V HN 0.851 nan 8.190 nan 0.000 0.452 85 A N 0.246 123.069 122.820 0.005 0.000 3.204 85 A HA 0.493 4.831 4.320 0.030 0.000 0.327 85 A C -1.190 176.405 177.584 0.017 0.000 0.998 85 A CA -0.887 51.165 52.037 0.025 0.000 0.891 85 A CB 0.200 19.222 19.000 0.038 0.000 1.061 85 A HN 0.330 nan 8.150 nan 0.000 0.478 86 P HA -0.120 nan 4.420 nan 0.000 0.224 86 P C 0.649 177.955 177.300 0.010 0.000 1.142 86 P CA 1.275 64.377 63.100 0.003 0.000 0.778 86 P CB 0.232 31.932 31.700 -0.001 0.000 0.764 87 S N -0.830 114.883 115.700 0.020 0.000 2.601 87 S HA 0.171 4.659 4.470 0.030 0.000 0.244 87 S C 0.527 175.149 174.600 0.037 0.000 1.001 87 S CA -0.461 57.753 58.200 0.024 0.000 0.984 87 S CB 0.004 63.217 63.200 0.022 0.000 0.842 87 S HN -0.045 nan 8.310 nan 0.000 0.474 88 V N 2.152 122.091 119.914 0.041 0.000 2.953 88 V HA 0.315 4.453 4.120 0.030 0.000 0.304 88 V C 0.099 176.233 176.094 0.067 0.000 1.073 88 V CA -0.194 62.143 62.300 0.061 0.000 1.064 88 V CB 1.703 33.564 31.823 0.062 0.000 1.047 88 V HN 0.354 nan 8.190 nan 0.000 0.478 89 S N 5.627 121.395 115.700 0.112 0.000 2.399 89 S HA 0.378 4.867 4.470 0.030 0.000 0.301 89 S C -0.475 174.225 174.600 0.166 0.000 1.093 89 S CA -0.306 57.969 58.200 0.126 0.000 1.077 89 S CB 0.594 63.951 63.200 0.261 0.000 0.980 89 S HN 0.495 nan 8.310 nan 0.000 0.494 90 L N 5.181 126.411 121.223 0.012 0.000 2.281 90 L HA 0.428 4.787 4.340 0.030 0.000 0.285 90 L C -1.401 175.418 176.870 -0.085 0.000 1.074 90 L CA -0.060 54.802 54.840 0.037 0.000 0.817 90 L CB -0.159 41.902 42.059 0.003 0.000 1.168 90 L HN 0.522 nan 8.230 nan 0.000 0.434 91 Y N 3.847 124.202 120.300 0.092 0.000 2.341 91 Y HA 0.661 5.229 4.550 0.029 0.000 0.338 91 Y C 0.304 176.244 175.900 0.067 0.000 0.965 91 Y CA -0.874 57.288 58.100 0.103 0.000 1.108 91 Y CB 1.755 40.337 38.460 0.204 0.000 1.180 91 Y HN 0.676 nan 8.280 nan 0.000 0.458 92 A N 3.554 126.457 122.820 0.139 0.000 2.260 92 A HA 0.647 4.985 4.320 0.030 0.000 0.312 92 A C -0.989 176.592 177.584 -0.004 0.000 1.321 92 A CA -0.544 51.561 52.037 0.113 0.000 0.928 92 A CB -0.035 19.086 19.000 0.201 0.000 1.158 92 A HN 0.535 nan 8.150 nan 0.000 0.542 93 V N 4.208 124.117 119.914 -0.007 0.000 2.313 93 V HA 0.229 4.367 4.120 0.030 0.000 0.278 93 V C 0.355 176.453 176.094 0.007 0.000 1.017 93 V CA -0.591 61.649 62.300 -0.099 0.000 0.823 93 V CB 1.069 32.873 31.823 -0.032 0.000 1.010 93 V HN 0.893 nan 8.190 nan 0.000 0.443 94 K N 3.825 124.219 120.400 -0.010 0.000 2.316 94 K HA 0.373 4.711 4.320 0.030 0.000 0.289 94 K C 0.502 177.153 176.600 0.085 0.000 1.070 94 K CA -0.124 56.182 56.287 0.032 0.000 0.928 94 K CB 1.033 33.539 32.500 0.011 0.000 1.039 94 K HN 0.620 nan 8.250 nan 0.000 0.480 95 V N 2.335 122.300 119.914 0.085 0.000 3.382 95 V HA 0.316 4.454 4.120 0.030 0.000 0.296 95 V C -0.225 175.894 176.094 0.041 0.000 1.529 95 V CA -0.499 61.858 62.300 0.094 0.000 1.048 95 V CB -0.175 31.700 31.823 0.086 0.000 0.878 95 V HN 0.495 nan 8.190 nan 0.000 0.442 96 L N 2.506 123.742 121.223 0.022 0.000 2.370 96 L HA 0.620 4.978 4.340 0.030 0.000 0.266 96 L C -0.202 176.660 176.870 -0.012 0.000 1.002 96 L CA -0.702 54.131 54.840 -0.011 0.000 0.818 96 L CB 2.232 44.271 42.059 -0.033 0.000 1.325 96 L HN 0.388 nan 8.230 nan 0.000 0.418 97 N N -0.426 118.259 118.700 -0.026 0.000 2.418 97 N HA 0.131 4.889 4.740 0.030 0.000 0.283 97 N C 0.558 176.050 175.510 -0.031 0.000 1.267 97 N CA -0.610 52.425 53.050 -0.025 0.000 0.975 97 N CB 0.400 38.872 38.487 -0.025 0.000 1.167 97 N HN 0.427 nan 8.380 nan 0.000 0.581 98 S N -1.195 114.487 115.700 -0.030 0.000 2.440 98 S HA -0.086 4.402 4.470 0.030 0.000 0.238 98 S C 1.097 175.678 174.600 -0.032 0.000 1.010 98 S CA 1.029 59.210 58.200 -0.031 0.000 0.972 98 S CB -0.493 62.688 63.200 -0.031 0.000 0.774 98 S HN 0.628 nan 8.310 nan 0.000 0.501 99 S N -0.101 115.578 115.700 -0.036 0.000 2.575 99 S HA 0.343 4.831 4.470 0.030 0.000 0.215 99 S C 1.391 175.955 174.600 -0.061 0.000 0.966 99 S CA 0.403 58.579 58.200 -0.040 0.000 0.911 99 S CB 0.353 63.531 63.200 -0.037 0.000 0.780 99 S HN 0.689 nan 8.310 nan 0.000 0.514 100 G N 1.538 110.295 108.800 -0.072 0.000 2.160 100 G HA2 -0.237 3.741 3.960 0.030 0.000 0.251 100 G HA3 -0.237 3.741 3.960 0.030 0.000 0.251 100 G C 0.010 174.840 174.900 -0.117 0.000 1.008 100 G CA 0.263 45.291 45.100 -0.120 0.000 0.724 100 G HN 0.479 nan 8.290 nan 0.000 0.514 101 S N -0.594 115.056 115.700 -0.083 0.000 2.501 101 S HA 0.824 5.312 4.470 0.030 0.000 0.301 101 S C 0.419 174.975 174.600 -0.074 0.000 1.096 101 S CA 0.045 58.195 58.200 -0.083 0.000 1.063 101 S CB 2.019 65.176 63.200 -0.071 0.000 1.042 101 S HN 1.417 nan 8.310 nan 0.000 0.494 102 G N 1.093 109.837 108.800 -0.093 0.000 2.620 102 G HA2 0.574 4.552 3.960 0.030 0.000 0.301 102 G HA3 0.574 4.552 3.960 0.030 0.000 0.301 102 G C -0.598 174.219 174.900 -0.139 0.000 1.347 102 G CA -0.696 44.355 45.100 -0.083 0.000 0.971 102 G HN 0.738 nan 8.290 nan 0.000 0.488 103 S N 0.292 115.932 115.700 -0.100 0.000 2.652 103 S HA 0.342 4.830 4.470 0.030 0.000 0.270 103 S C 0.895 175.429 174.600 -0.110 0.000 1.243 103 S CA -0.502 57.621 58.200 -0.129 0.000 0.999 103 S CB 0.879 64.062 63.200 -0.028 0.000 0.973 103 S HN 0.483 nan 8.310 nan 0.000 0.544 104 Y N 1.363 121.663 120.300 0.001 0.000 2.128 104 Y HA -0.120 4.449 4.550 0.032 0.000 0.284 104 Y C 3.146 179.036 175.900 -0.017 0.000 1.154 104 Y CA 1.869 59.967 58.100 -0.002 0.000 1.149 104 Y CB -1.057 37.398 38.460 -0.007 0.000 0.976 104 Y HN 0.683 nan 8.280 nan 0.000 0.505 105 S N -0.407 115.376 115.700 0.138 0.000 2.370 105 S HA -0.195 4.293 4.470 0.030 0.000 0.226 105 S C 2.401 176.995 174.600 -0.010 0.000 1.033 105 S CA 1.258 59.487 58.200 0.049 0.000 1.011 105 S CB -0.968 62.258 63.200 0.043 0.000 0.852 105 S HN 0.673 nan 8.310 nan 0.000 0.457 106 G N 1.363 110.169 108.800 0.011 0.000 2.421 106 G HA2 -0.147 3.831 3.960 0.030 0.000 0.216 106 G HA3 -0.147 3.831 3.960 0.030 0.000 0.216 106 G C 1.332 176.209 174.900 -0.038 0.000 1.171 106 G CA 0.826 45.932 45.100 0.010 0.000 0.775 106 G HN 0.514 nan 8.290 nan 0.000 0.543 107 I N 0.381 120.951 120.570 -0.001 0.000 2.142 107 I HA -0.149 4.040 4.170 0.030 0.000 0.240 107 I C 2.780 178.885 176.117 -0.020 0.000 1.078 107 I CA 0.503 61.811 61.300 0.014 0.000 1.343 107 I CB -0.483 37.549 38.000 0.053 0.000 1.046 107 I HN 0.004 nan 8.210 nan 0.000 0.405 108 V N 0.398 120.305 119.914 -0.011 0.000 2.380 108 V HA -0.311 3.827 4.120 0.030 0.000 0.251 108 V C 2.565 178.573 176.094 -0.143 0.000 1.063 108 V CA 2.281 64.558 62.300 -0.040 0.000 1.055 108 V CB -0.723 31.089 31.823 -0.018 0.000 0.657 108 V HN 0.392 nan 8.190 nan 0.000 0.455 109 S N 0.367 115.890 115.700 -0.296 0.000 2.368 109 S HA -0.114 4.375 4.470 0.030 0.000 0.225 109 S C 2.090 176.269 174.600 -0.701 0.000 1.030 109 S CA 1.304 59.116 58.200 -0.647 0.000 0.999 109 S CB -0.650 61.838 63.200 -1.186 0.000 0.844 109 S HN 0.708 nan 8.310 nan 0.000 0.459 110 G N 1.725 110.253 108.800 -0.454 0.000 2.418 110 G HA2 -0.150 3.828 3.960 0.030 0.000 0.217 110 G HA3 -0.150 3.828 3.960 0.030 0.000 0.217 110 G C 1.323 176.283 174.900 0.101 0.000 1.158 110 G CA 0.751 45.818 45.100 -0.055 0.000 0.771 110 G HN 0.503 nan 8.290 nan 0.000 0.545 111 I N 0.480 121.071 120.570 0.036 0.000 2.202 111 I HA -0.120 4.068 4.170 0.030 0.000 0.242 111 I C 2.726 178.881 176.117 0.064 0.000 1.091 111 I CA 1.221 62.561 61.300 0.067 0.000 1.368 111 I CB -0.338 37.686 38.000 0.040 0.000 1.058 111 I HN 0.215 nan 8.210 nan 0.000 0.410 112 E N 0.007 120.218 120.200 0.018 0.000 2.110 112 E HA -0.278 4.090 4.350 0.030 0.000 0.193 112 E C 1.929 178.568 176.600 0.064 0.000 0.988 112 E CA 1.553 57.962 56.400 0.014 0.000 0.804 112 E CB -0.247 29.438 29.700 -0.025 0.000 0.745 112 E HN 0.567 nan 8.360 nan 0.000 0.458 113 W N 1.532 122.803 121.300 -0.048 0.000 2.358 113 W HA -0.186 4.492 4.660 0.031 0.000 0.303 113 W C 2.405 178.930 176.519 0.010 0.000 1.208 113 W CA 2.047 59.416 57.345 0.041 0.000 1.274 113 W CB -0.215 29.367 29.460 0.203 0.000 1.138 113 W HN 0.021 nan 8.180 nan 0.000 0.515 114 A N -0.350 122.638 122.820 0.279 0.000 1.902 114 A HA -0.202 4.136 4.320 0.030 0.000 0.217 114 A C 1.894 179.420 177.584 -0.097 0.000 1.181 114 A CA 2.504 54.606 52.037 0.108 0.000 0.623 114 A CB -1.342 17.773 19.000 0.192 0.000 0.818 114 A HN 0.318 nan 8.150 nan 0.000 0.443 115 T N -0.417 114.102 114.554 -0.057 0.000 2.737 115 T HA -0.097 4.272 4.350 0.030 0.000 0.265 115 T C 1.995 176.608 174.700 -0.145 0.000 1.038 115 T CA 1.875 63.928 62.100 -0.079 0.000 1.144 115 T CB -0.579 68.267 68.868 -0.037 0.000 0.866 115 T HN 0.520 nan 8.240 nan 0.000 0.434 116 T N 2.337 116.786 114.554 -0.176 0.000 2.881 116 T HA -0.040 4.329 4.350 0.030 0.000 0.270 116 T C 1.377 175.885 174.700 -0.319 0.000 1.068 116 T CA 0.761 62.735 62.100 -0.211 0.000 1.131 116 T CB -0.170 68.584 68.868 -0.189 0.000 0.871 116 T HN 0.341 nan 8.240 nan 0.000 0.479 117 N N 0.753 119.154 118.700 -0.497 0.000 2.376 117 N HA 0.198 4.957 4.740 0.030 0.000 0.249 117 N C 1.019 176.265 175.510 -0.439 0.000 1.140 117 N CA 0.156 52.846 53.050 -0.601 0.000 0.870 117 N CB 0.508 38.290 38.487 -1.175 0.000 1.124 117 N HN 0.447 nan 8.380 nan 0.000 0.505 118 G N 1.584 110.212 108.800 -0.286 0.000 2.361 118 G HA2 -0.289 3.690 3.960 0.030 0.000 0.294 118 G HA3 -0.289 3.690 3.960 0.030 0.000 0.294 118 G C 0.496 175.278 174.900 -0.197 0.000 1.004 118 G CA 0.287 45.265 45.100 -0.203 0.000 0.870 118 G HN 0.187 nan 8.290 nan 0.000 0.510 119 M N -0.101 119.371 119.600 -0.212 0.000 2.245 119 M HA 0.214 4.712 4.480 0.030 0.000 0.330 119 M C 1.187 177.451 176.300 -0.060 0.000 1.098 119 M CA -0.112 55.097 55.300 -0.152 0.000 1.172 119 M CB 0.282 32.827 32.600 -0.091 0.000 1.467 119 M HN 0.107 nan 8.290 nan 0.000 0.454 120 D N 0.550 120.939 120.400 -0.018 0.000 2.323 120 D HA 0.137 4.795 4.640 0.030 0.000 0.218 120 D C 0.061 176.385 176.300 0.041 0.000 0.973 120 D CA 0.942 54.949 54.000 0.013 0.000 0.890 120 D CB 0.638 41.453 40.800 0.025 0.000 1.011 120 D HN 0.311 nan 8.370 nan 0.000 0.499 121 V N 1.259 121.205 119.914 0.054 0.000 2.876 121 V HA 0.456 4.594 4.120 0.030 0.000 0.312 121 V C -0.350 175.792 176.094 0.080 0.000 1.085 121 V CA -0.795 61.548 62.300 0.071 0.000 0.945 121 V CB 2.955 34.821 31.823 0.073 0.000 1.017 121 V HN -0.108 nan 8.190 nan 0.000 0.428 122 I N 2.893 123.514 120.570 0.085 0.000 2.466 122 I HA 0.432 4.620 4.170 0.030 0.000 0.289 122 I C -0.635 175.536 176.117 0.089 0.000 1.026 122 I CA -0.379 60.978 61.300 0.095 0.000 1.078 122 I CB 2.013 40.071 38.000 0.097 0.000 1.249 122 I HN 0.706 nan 8.210 nan 0.000 0.429 123 N N 6.921 125.677 118.700 0.093 0.000 2.392 123 N HA 0.584 5.342 4.740 0.030 0.000 0.283 123 N C -1.245 174.321 175.510 0.093 0.000 1.003 123 N CA -0.430 52.671 53.050 0.085 0.000 0.892 123 N CB 1.214 39.745 38.487 0.074 0.000 1.193 123 N HN 0.495 nan 8.380 nan 0.000 0.487 124 M N 2.398 122.053 119.600 0.091 0.000 1.987 124 M HA 0.220 4.718 4.480 0.030 0.000 0.298 124 M C -0.671 175.690 176.300 0.102 0.000 0.892 124 M CA -0.423 54.935 55.300 0.097 0.000 0.885 124 M CB 1.390 34.047 32.600 0.095 0.000 1.469 124 M HN 0.418 nan 8.290 nan 0.000 0.389 125 S N 4.629 120.409 115.700 0.133 0.000 4.120 125 S HA 0.482 4.970 4.470 0.030 0.000 0.196 125 S C -0.488 174.212 174.600 0.167 0.000 1.447 125 S CA -0.495 57.808 58.200 0.171 0.000 0.939 125 S CB -0.886 62.453 63.200 0.232 0.000 1.496 125 S HN 0.564 nan 8.310 nan 0.000 0.460 126 L N -2.154 119.122 121.223 0.088 0.000 2.720 126 L HA 1.064 5.422 4.340 0.030 0.000 0.261 126 L C -0.538 176.352 176.870 0.034 0.000 1.046 126 L CA -0.850 54.009 54.840 0.032 0.000 0.886 126 L CB 1.040 43.106 42.059 0.013 0.000 1.493 126 L HN 0.149 nan 8.230 nan 0.000 0.407 127 G N -1.327 107.482 108.800 0.015 0.000 2.503 127 G HA2 0.613 4.592 3.960 0.030 0.000 0.305 127 G HA3 0.613 4.592 3.960 0.030 0.000 0.305 127 G C -1.203 173.714 174.900 0.029 0.000 1.575 127 G CA -0.005 45.115 45.100 0.034 0.000 0.890 127 G HN 1.022 nan 8.290 nan 0.000 0.612 128 G N -0.753 108.095 108.800 0.080 0.000 2.644 128 G HA2 0.759 4.737 3.960 0.030 0.000 0.307 128 G HA3 0.759 4.737 3.960 0.030 0.000 0.307 128 G C 0.980 175.970 174.900 0.151 0.000 1.250 128 G CA 0.333 45.481 45.100 0.080 0.000 0.996 128 G HN 1.532 nan 8.290 nan 0.000 0.489 129 A N -0.477 122.421 122.820 0.129 0.000 1.968 129 A HA 0.327 4.665 4.320 0.030 0.000 0.217 129 A C 1.621 179.356 177.584 0.252 0.000 1.169 129 A CA 1.750 53.876 52.037 0.149 0.000 0.638 129 A CB -0.396 18.656 19.000 0.087 0.000 0.812 129 A HN 0.891 nan 8.150 nan 0.000 0.446 130 S N -1.939 113.888 115.700 0.212 0.000 2.593 130 S HA 0.604 5.092 4.470 0.030 0.000 0.297 130 S C 0.573 175.122 174.600 -0.085 0.000 1.112 130 S CA -0.153 58.097 58.200 0.083 0.000 1.043 130 S CB 1.324 64.582 63.200 0.095 0.000 1.054 130 S HN 0.553 nan 8.310 nan 0.000 0.516 131 G N 1.088 109.498 108.800 -0.649 0.000 2.882 131 G HA2 0.653 4.631 3.960 0.030 0.000 0.164 131 G HA3 0.653 4.631 3.960 0.030 0.000 0.164 131 G C -0.386 174.214 174.900 -0.500 0.000 1.429 131 G CA 0.001 44.681 45.100 -0.699 0.000 1.059 131 G HN 1.528 nan 8.290 nan 0.000 0.581 132 S N -3.166 112.328 115.700 -0.344 0.000 2.606 132 S HA 0.263 4.751 4.470 0.030 0.000 0.290 132 S C 0.542 175.000 174.600 -0.236 0.000 1.103 132 S CA 0.752 58.704 58.200 -0.412 0.000 0.870 132 S CB 0.910 63.687 63.200 -0.705 0.000 1.077 132 S HN 0.996 nan 8.310 nan 0.000 0.448 133 T N 2.311 116.742 114.554 -0.205 0.000 2.867 133 T HA 0.037 4.405 4.350 0.030 0.000 0.268 133 T C 2.026 176.628 174.700 -0.163 0.000 1.057 133 T CA 2.367 64.368 62.100 -0.164 0.000 1.136 133 T CB -0.792 68.004 68.868 -0.120 0.000 0.874 133 T HN 1.129 nan 8.240 nan 0.000 0.466 134 A N 1.378 124.109 122.820 -0.148 0.000 1.877 134 A HA 0.039 4.377 4.320 0.030 0.000 0.216 134 A C 2.463 179.980 177.584 -0.112 0.000 1.186 134 A CA 1.856 53.827 52.037 -0.110 0.000 0.620 134 A CB -0.868 18.083 19.000 -0.082 0.000 0.822 134 A HN 0.655 nan 8.150 nan 0.000 0.443 135 M N -0.733 118.801 119.600 -0.111 0.000 2.159 135 M HA -0.167 4.331 4.480 0.030 0.000 0.263 135 M C 2.105 178.267 176.300 -0.229 0.000 1.063 135 M CA 2.272 57.533 55.300 -0.065 0.000 1.110 135 M CB -0.156 32.498 32.600 0.090 0.000 1.374 135 M HN 0.427 nan 8.290 nan 0.000 0.411 136 K N -0.271 119.860 120.400 -0.448 0.000 2.057 136 K HA -0.199 4.140 4.320 0.030 0.000 0.206 136 K C 1.933 178.332 176.600 -0.335 0.000 1.050 136 K CA 1.706 57.565 56.287 -0.713 0.000 0.935 136 K CB -0.016 32.065 32.500 -0.699 0.000 0.715 136 K HN 0.447 nan 8.250 nan 0.000 0.439 137 Q N -0.245 119.430 119.800 -0.209 0.000 2.046 137 Q HA -0.082 4.276 4.340 0.030 0.000 0.200 137 Q C 2.022 177.970 176.000 -0.087 0.000 0.975 137 Q CA 1.660 57.390 55.803 -0.122 0.000 0.836 137 Q CB -0.134 28.549 28.738 -0.093 0.000 0.896 137 Q HN 0.423 nan 8.270 nan 0.000 0.428 138 A N -0.201 122.570 122.820 -0.083 0.000 1.948 138 A HA -0.179 4.159 4.320 0.030 0.000 0.220 138 A C 2.226 179.798 177.584 -0.020 0.000 1.177 138 A CA 1.598 53.609 52.037 -0.043 0.000 0.636 138 A CB -0.736 18.245 19.000 -0.032 0.000 0.815 138 A HN 0.295 nan 8.150 nan 0.000 0.449 139 V N -0.123 119.767 119.914 -0.040 0.000 2.649 139 V HA -0.110 4.028 4.120 0.030 0.000 0.248 139 V C 1.841 177.953 176.094 0.031 0.000 1.054 139 V CA 1.989 64.290 62.300 0.002 0.000 1.073 139 V CB -0.443 31.384 31.823 0.008 0.000 0.699 139 V HN 0.504 nan 8.190 nan 0.000 0.463 140 D N 0.268 120.664 120.400 -0.007 0.000 2.117 140 D HA -0.120 4.538 4.640 0.030 0.000 0.198 140 D C 1.925 178.270 176.300 0.076 0.000 0.982 140 D CA 1.400 55.429 54.000 0.049 0.000 0.828 140 D CB -0.295 40.502 40.800 -0.005 0.000 0.967 140 D HN 0.473 nan 8.370 nan 0.000 0.464 141 N N 0.462 119.179 118.700 0.027 0.000 2.171 141 N HA -0.040 4.718 4.740 0.030 0.000 0.184 141 N C 1.721 177.249 175.510 0.030 0.000 1.021 141 N CA 1.239 54.298 53.050 0.016 0.000 0.854 141 N CB -0.086 38.396 38.487 -0.008 0.000 0.994 141 N HN 0.076 nan 8.380 nan 0.000 0.426 142 A N 0.286 123.135 122.820 0.049 0.000 1.883 142 A HA -0.223 4.115 4.320 0.030 0.000 0.217 142 A C 2.076 179.722 177.584 0.104 0.000 1.186 142 A CA 1.359 53.431 52.037 0.059 0.000 0.624 142 A CB -1.123 17.919 19.000 0.070 0.000 0.822 142 A HN 0.480 nan 8.150 nan 0.000 0.444 143 Y N 0.642 120.941 120.300 -0.001 0.000 2.224 143 Y HA -0.035 4.535 4.550 0.032 0.000 0.289 143 Y C 2.522 178.420 175.900 -0.003 0.000 1.146 143 Y CA 0.986 59.088 58.100 0.005 0.000 1.182 143 Y CB -0.542 37.927 38.460 0.014 0.000 0.983 143 Y HN 0.287 nan 8.280 nan 0.000 0.524 144 A N 0.193 122.991 122.820 -0.037 0.000 2.119 144 A HA -0.079 4.259 4.320 0.030 0.000 0.217 144 A C 2.037 179.558 177.584 -0.106 0.000 1.153 144 A CA 1.241 53.202 52.037 -0.126 0.000 0.692 144 A CB -0.590 18.384 19.000 -0.043 0.000 0.799 144 A HN 0.463 nan 8.150 nan 0.000 0.458 145 R N -0.859 119.603 120.500 -0.064 0.000 2.359 145 R HA 0.310 4.669 4.340 0.030 0.000 0.231 145 R C 0.946 177.209 176.300 -0.062 0.000 0.913 145 R CA 1.024 57.090 56.100 -0.056 0.000 1.075 145 R CB -0.644 29.634 30.300 -0.037 0.000 1.087 145 R HN 0.682 nan 8.270 nan 0.000 0.515 146 G N -0.039 108.707 108.800 -0.091 0.000 2.131 146 G HA2 -0.211 3.767 3.960 0.030 0.000 0.223 146 G HA3 -0.211 3.767 3.960 0.030 0.000 0.223 146 G C -0.370 174.523 174.900 -0.012 0.000 0.990 146 G CA 0.089 45.142 45.100 -0.077 0.000 0.671 146 G HN 0.202 nan 8.290 nan 0.000 0.521 147 V N 0.961 120.896 119.914 0.035 0.000 2.439 147 V HA 0.508 4.647 4.120 0.030 0.000 0.282 147 V C 0.962 177.157 176.094 0.168 0.000 1.039 147 V CA -0.768 61.578 62.300 0.078 0.000 0.913 147 V CB 1.881 33.743 31.823 0.065 0.000 0.983 147 V HN 0.222 nan 8.190 nan 0.000 0.460 148 V N 6.217 126.214 119.914 0.139 0.000 2.405 148 V HA 0.158 4.296 4.120 0.030 0.000 0.264 148 V C 0.154 176.319 176.094 0.118 0.000 1.048 148 V CA -0.157 62.239 62.300 0.161 0.000 0.966 148 V CB 1.121 33.013 31.823 0.114 0.000 1.015 148 V HN 0.628 nan 8.190 nan 0.000 0.477 149 V N 6.540 126.513 119.914 0.098 0.000 2.407 149 V HA 0.461 4.599 4.120 0.030 0.000 0.278 149 V C 0.015 176.126 176.094 0.027 0.000 1.037 149 V CA -0.397 61.936 62.300 0.055 0.000 0.900 149 V CB 1.530 33.372 31.823 0.032 0.000 0.983 149 V HN 0.576 nan 8.190 nan 0.000 0.459 150 V N 3.725 123.668 119.914 0.048 0.000 2.656 150 V HA 0.945 5.083 4.120 0.030 0.000 0.307 150 V C 0.093 176.218 176.094 0.053 0.000 1.051 150 V CA -0.371 61.955 62.300 0.043 0.000 0.893 150 V CB 1.715 33.571 31.823 0.055 0.000 0.999 150 V HN 1.067 nan 8.190 nan 0.000 0.426 151 A N 2.957 125.803 122.820 0.042 0.000 2.556 151 A HA 0.962 5.301 4.320 0.030 0.000 0.294 151 A C -0.249 177.359 177.584 0.040 0.000 1.091 151 A CA -0.295 51.771 52.037 0.049 0.000 0.704 151 A CB 1.661 20.688 19.000 0.045 0.000 1.300 151 A HN 1.529 nan 8.150 nan 0.000 0.406 152 A N 0.342 123.193 122.820 0.053 0.000 2.440 152 A HA 0.541 4.879 4.320 0.030 0.000 0.251 152 A C 1.347 178.939 177.584 0.013 0.000 1.089 152 A CA 0.390 52.459 52.037 0.052 0.000 0.779 152 A CB 0.002 19.049 19.000 0.078 0.000 1.022 152 A HN 2.173 nan 8.150 nan 0.000 0.492 153 A N 2.138 124.959 122.820 0.001 0.000 1.930 153 A HA 0.446 4.784 4.320 0.030 0.000 0.217 153 A C 1.396 178.948 177.584 -0.055 0.000 1.175 153 A CA 1.717 53.724 52.037 -0.050 0.000 0.627 153 A CB -0.661 18.300 19.000 -0.064 0.000 0.815 153 A HN 2.731 nan 8.150 nan 0.000 0.443 154 G N -2.055 106.743 108.800 -0.003 0.000 2.317 154 G HA2 0.207 4.185 3.960 0.030 0.000 0.445 154 G HA3 0.207 4.185 3.960 0.030 0.000 0.445 154 G C -1.199 173.735 174.900 0.057 0.000 1.486 154 G CA -0.374 44.728 45.100 0.004 0.000 0.991 154 G HN 0.138 nan 8.290 nan 0.000 0.660 155 N N 0.389 119.127 118.700 0.063 0.000 2.699 155 N HA 0.319 5.077 4.740 0.030 0.000 0.317 155 N C 0.766 176.329 175.510 0.089 0.000 1.661 155 N CA 0.017 53.143 53.050 0.126 0.000 0.979 155 N CB 1.279 39.797 38.487 0.051 0.000 1.329 155 N HN 0.350 nan 8.380 nan 0.000 0.497 156 S N -0.755 114.978 115.700 0.054 0.000 2.540 156 S HA 0.296 4.785 4.470 0.030 0.000 0.218 156 S C 1.308 175.932 174.600 0.040 0.000 0.977 156 S CA 0.038 58.258 58.200 0.034 0.000 0.918 156 S CB 0.508 63.710 63.200 0.003 0.000 0.806 156 S HN 0.685 nan 8.310 nan 0.000 0.496 157 G N 3.246 112.080 108.800 0.056 0.000 2.575 157 G HA2 -0.289 3.690 3.960 0.030 0.000 0.267 157 G HA3 -0.289 3.690 3.960 0.030 0.000 0.267 157 G C -0.397 174.510 174.900 0.012 0.000 1.264 157 G CA 0.127 45.250 45.100 0.039 0.000 0.935 157 G HN 0.682 nan 8.290 nan 0.000 0.568 158 N N -0.388 118.334 118.700 0.038 0.000 2.703 158 N HA 0.424 5.183 4.740 0.030 0.000 0.283 158 N C -0.435 175.129 175.510 0.090 0.000 1.851 158 N CA 0.220 53.314 53.050 0.073 0.000 0.826 158 N CB 0.617 39.197 38.487 0.156 0.000 1.239 158 N HN 0.852 nan 8.380 nan 0.000 0.495 159 S N -0.790 114.948 115.700 0.063 0.000 2.513 159 S HA 0.783 5.271 4.470 0.030 0.000 0.276 159 S C 1.227 175.867 174.600 0.067 0.000 1.254 159 S CA 0.067 58.302 58.200 0.058 0.000 1.053 159 S CB 1.455 64.680 63.200 0.042 0.000 0.958 159 S HN 0.893 nan 8.310 nan 0.000 0.491 160 G N 2.404 111.246 108.800 0.069 0.000 3.597 160 G HA2 -0.178 3.800 3.960 0.030 0.000 0.256 160 G HA3 -0.178 3.800 3.960 0.030 0.000 0.256 160 G C 0.254 175.197 174.900 0.072 0.000 1.792 160 G CA 0.395 45.533 45.100 0.063 0.000 1.219 160 G HN 2.191 nan 8.290 nan 0.000 0.577 161 S N -2.363 113.394 115.700 0.095 0.000 4.687 161 S HA 0.054 4.542 4.470 0.030 0.000 0.039 161 S C 0.491 175.168 174.600 0.129 0.000 0.861 161 S CA 1.163 59.404 58.200 0.069 0.000 0.899 161 S CB -1.480 61.692 63.200 -0.047 0.000 0.359 161 S HN 2.179 nan 8.310 nan 0.000 0.802 162 T N 0.325 114.962 114.554 0.137 0.000 3.332 162 T HA 0.387 4.755 4.350 0.030 0.000 0.246 162 T C 0.196 174.943 174.700 0.077 0.000 0.943 162 T CA 0.210 62.368 62.100 0.096 0.000 0.922 162 T CB -1.134 67.766 68.868 0.054 0.000 1.086 162 T HN 0.714 nan 8.240 nan 0.000 0.590 163 N N 2.208 120.981 118.700 0.121 0.000 2.665 163 N HA -0.208 4.550 4.740 0.030 0.000 0.306 163 N C 0.542 175.993 175.510 -0.098 0.000 1.244 163 N CA 0.983 53.998 53.050 -0.057 0.000 0.715 163 N CB -0.123 38.351 38.487 -0.023 0.000 1.011 163 N HN 0.612 nan 8.380 nan 0.000 0.547 164 T N 1.101 115.567 114.554 -0.147 0.000 3.243 164 T HA 0.262 4.630 4.350 0.030 0.000 0.264 164 T C 0.736 175.348 174.700 -0.146 0.000 1.000 164 T CA -0.655 61.379 62.100 -0.111 0.000 0.901 164 T CB 0.009 68.833 68.868 -0.072 0.000 1.083 164 T HN 0.298 nan 8.240 nan 0.000 0.559 165 I N 2.914 123.361 120.570 -0.205 0.000 2.618 165 I HA 0.348 4.536 4.170 0.030 0.000 0.284 165 I C 1.325 177.274 176.117 -0.278 0.000 1.146 165 I CA -0.246 60.912 61.300 -0.237 0.000 1.425 165 I CB 0.075 37.905 38.000 -0.283 0.000 1.383 165 I HN 0.357 nan 8.210 nan 0.000 0.562 166 G N 5.914 114.579 108.800 -0.226 0.000 2.543 166 G HA2 0.362 4.341 3.960 0.030 0.000 0.290 166 G HA3 0.362 4.341 3.960 0.030 0.000 0.290 166 G C -1.240 173.419 174.900 -0.401 0.000 1.310 166 G CA -0.275 44.696 45.100 -0.215 0.000 1.025 166 G HN 0.431 nan 8.290 nan 0.000 0.502 167 Y N -0.562 119.668 120.300 -0.117 0.000 2.420 167 Y HA 0.375 4.944 4.550 0.030 0.000 0.334 167 Y C -1.266 174.616 175.900 -0.029 0.000 1.094 167 Y CA -2.018 55.973 58.100 -0.182 0.000 1.126 167 Y CB 2.574 40.932 38.460 -0.170 0.000 1.217 167 Y HN 0.302 nan 8.280 nan 0.000 0.462 168 P HA 0.012 nan 4.420 nan 0.000 0.245 168 P C 0.829 178.132 177.300 0.006 0.000 1.212 168 P CA 0.836 64.065 63.100 0.214 0.000 0.774 168 P CB 0.021 31.933 31.700 0.353 0.000 0.999 169 A N 0.983 123.747 122.820 -0.094 0.000 1.978 169 A HA -0.203 4.135 4.320 0.030 0.000 0.220 169 A C 2.249 179.691 177.584 -0.236 0.000 1.170 169 A CA 1.475 53.435 52.037 -0.129 0.000 0.636 169 A CB -1.103 17.823 19.000 -0.124 0.000 0.810 169 A HN 0.113 nan 8.150 nan 0.000 0.448 170 K N -1.485 118.615 120.400 -0.501 0.000 2.280 170 K HA -0.104 4.234 4.320 0.030 0.000 0.202 170 K C -0.491 175.920 176.600 -0.314 0.000 1.047 170 K CA 0.390 56.328 56.287 -0.582 0.000 0.942 170 K CB -0.200 31.571 32.500 -1.215 0.000 0.739 170 K HN 0.559 nan 8.250 nan 0.000 0.457 171 Y N 1.420 121.711 120.300 -0.015 0.000 2.397 171 Y HA -0.058 4.512 4.550 0.033 0.000 0.335 171 Y C 1.281 177.158 175.900 -0.040 0.000 1.213 171 Y CA -0.595 57.523 58.100 0.029 0.000 1.391 171 Y CB 0.436 38.938 38.460 0.069 0.000 1.293 171 Y HN -0.013 nan 8.280 nan 0.000 0.557 172 D N 0.430 120.919 120.400 0.149 0.000 2.221 172 D HA -0.143 4.516 4.640 0.030 0.000 0.204 172 D C 1.584 177.831 176.300 -0.089 0.000 0.982 172 D CA 1.773 55.793 54.000 0.032 0.000 0.857 172 D CB -0.070 40.764 40.800 0.056 0.000 0.934 172 D HN 0.568 nan 8.370 nan 0.000 0.475 173 S N -0.454 115.172 115.700 -0.122 0.000 2.558 173 S HA 0.083 4.571 4.470 0.030 0.000 0.217 173 S C 0.882 175.175 174.600 -0.512 0.000 0.975 173 S CA -0.247 57.659 58.200 -0.490 0.000 0.912 173 S CB 0.459 63.536 63.200 -0.205 0.000 0.776 173 S HN -0.082 nan 8.310 nan 0.000 0.526 174 V N 2.575 122.375 119.914 -0.189 0.000 2.483 174 V HA 0.411 4.549 4.120 0.030 0.000 0.295 174 V C -0.088 175.946 176.094 -0.100 0.000 1.035 174 V CA -0.973 61.264 62.300 -0.104 0.000 0.896 174 V CB 1.414 33.253 31.823 0.026 0.000 0.986 174 V HN 0.342 nan 8.190 nan 0.000 0.447 175 I N 3.891 124.416 120.570 -0.075 0.000 2.396 175 I HA 0.432 4.620 4.170 0.030 0.000 0.289 175 I C 0.738 176.838 176.117 -0.027 0.000 1.056 175 I CA 0.019 61.293 61.300 -0.045 0.000 1.365 175 I CB 1.078 39.069 38.000 -0.015 0.000 1.407 175 I HN 0.710 nan 8.210 nan 0.000 0.509 176 A N 7.383 130.178 122.820 -0.041 0.000 2.269 176 A HA 0.575 4.913 4.320 0.030 0.000 0.302 176 A C -0.273 177.294 177.584 -0.028 0.000 1.266 176 A CA -0.409 51.599 52.037 -0.049 0.000 0.894 176 A CB 0.319 19.265 19.000 -0.090 0.000 1.147 176 A HN 0.503 nan 8.150 nan 0.000 0.537 177 V N 3.272 123.183 119.914 -0.005 0.000 2.370 177 V HA 0.611 4.750 4.120 0.030 0.000 0.283 177 V C 1.021 177.126 176.094 0.018 0.000 1.023 177 V CA -0.103 62.208 62.300 0.018 0.000 0.857 177 V CB 1.078 32.931 31.823 0.050 0.000 0.985 177 V HN 1.032 nan 8.190 nan 0.000 0.443 178 G N 2.905 111.708 108.800 0.006 0.000 2.522 178 G HA2 0.723 4.701 3.960 0.030 0.000 0.304 178 G HA3 0.723 4.701 3.960 0.030 0.000 0.304 178 G C -0.525 174.393 174.900 0.029 0.000 1.210 178 G CA -0.254 44.843 45.100 -0.004 0.000 0.960 178 G HN 1.104 nan 8.290 nan 0.000 0.497 179 A N -0.771 122.058 122.820 0.014 0.000 2.355 179 A HA 0.767 5.106 4.320 0.030 0.000 0.317 179 A C -0.198 177.358 177.584 -0.047 0.000 1.094 179 A CA -0.429 51.628 52.037 0.034 0.000 0.764 179 A CB 1.571 20.681 19.000 0.184 0.000 1.230 179 A HN 1.878 nan 8.150 nan 0.000 0.448 180 V N -0.069 119.852 119.914 0.011 0.000 3.074 180 V HA 0.839 4.977 4.120 0.030 0.000 0.314 180 V C -0.419 175.712 176.094 0.061 0.000 1.117 180 V CA -0.735 61.571 62.300 0.010 0.000 1.014 180 V CB 1.725 33.574 31.823 0.044 0.000 1.057 180 V HN 0.966 nan 8.190 nan 0.000 0.438 181 D N 1.083 121.498 120.400 0.025 0.000 2.507 181 D HA 0.314 4.972 4.640 0.030 0.000 0.280 181 D C 1.357 177.601 176.300 -0.093 0.000 1.219 181 D CA 0.180 54.193 54.000 0.022 0.000 1.085 181 D CB 0.472 41.247 40.800 -0.042 0.000 1.134 181 D HN 0.732 nan 8.370 nan 0.000 0.583 182 S N -1.297 114.122 115.700 -0.468 0.000 2.474 182 S HA -0.119 4.369 4.470 0.030 0.000 0.235 182 S C 0.980 175.381 174.600 -0.331 0.000 0.997 182 S CA 0.309 57.999 58.200 -0.850 0.000 0.949 182 S CB -0.547 61.910 63.200 -1.238 0.000 0.766 182 S HN 0.434 nan 8.310 nan 0.000 0.517 183 N N 1.066 119.647 118.700 -0.199 0.000 2.322 183 N HA 0.208 4.966 4.740 0.030 0.000 0.194 183 N C -0.062 175.408 175.510 -0.068 0.000 1.126 183 N CA 0.490 53.472 53.050 -0.113 0.000 0.845 183 N CB 0.210 38.642 38.487 -0.091 0.000 0.976 183 N HN 0.343 nan 8.380 nan 0.000 0.475 184 S N -0.092 115.577 115.700 -0.052 0.000 3.361 184 S HA -0.178 4.310 4.470 0.030 0.000 0.288 184 S C -0.209 174.386 174.600 -0.009 0.000 1.269 184 S CA 0.401 58.591 58.200 -0.017 0.000 0.976 184 S CB -1.768 61.418 63.200 -0.025 0.000 1.162 184 S HN 0.578 nan 8.310 nan 0.000 0.643 185 N N 0.901 119.594 118.700 -0.011 0.000 2.487 185 N HA 0.357 5.115 4.740 0.030 0.000 0.292 185 N C -0.025 175.504 175.510 0.033 0.000 1.108 185 N CA -0.811 52.251 53.050 0.019 0.000 0.956 185 N CB 0.569 39.049 38.487 -0.011 0.000 1.176 185 N HN 0.252 nan 8.380 nan 0.000 0.484 186 R N 1.638 122.206 120.500 0.114 0.000 2.502 186 R HA 0.113 4.471 4.340 0.030 0.000 0.292 186 R C -0.563 175.639 176.300 -0.163 0.000 0.998 186 R CA -0.316 55.773 56.100 -0.017 0.000 1.056 186 R CB 0.189 30.413 30.300 -0.128 0.000 0.939 186 R HN 0.627 nan 8.270 nan 0.000 0.411 187 A N 3.602 126.237 122.820 -0.309 0.000 2.450 187 A HA 0.098 4.436 4.320 0.030 0.000 0.255 187 A C 1.424 178.650 177.584 -0.598 0.000 1.096 187 A CA 0.209 51.920 52.037 -0.544 0.000 0.778 187 A CB 0.565 18.952 19.000 -1.021 0.000 1.031 187 A HN 1.041 nan 8.150 nan 0.000 0.494 188 S N 2.314 117.796 115.700 -0.364 0.000 2.407 188 S HA -0.293 4.195 4.470 0.030 0.000 0.235 188 S C 1.353 175.865 174.600 -0.147 0.000 1.036 188 S CA 2.117 60.203 58.200 -0.190 0.000 1.013 188 S CB -0.968 62.200 63.200 -0.055 0.000 0.820 188 S HN 1.218 nan 8.310 nan 0.000 0.476 189 F N 1.775 121.725 119.950 0.000 0.000 2.558 189 F HA 0.431 4.962 4.527 0.006 0.000 0.298 189 F C 1.118 176.910 175.800 -0.015 0.000 1.119 189 F CA -0.318 57.680 58.000 -0.003 0.000 1.451 189 F CB -1.187 37.816 39.000 0.005 0.000 1.091 189 F HN 0.110 nan 8.300 nan 0.000 0.563 190 S N 1.391 116.978 115.700 -0.188 0.000 2.515 190 S HA 0.115 4.603 4.470 0.030 0.000 0.285 190 S C 0.521 175.082 174.600 -0.065 0.000 1.265 190 S CA -0.384 57.769 58.200 -0.078 0.000 1.079 190 S CB -0.144 62.923 63.200 -0.222 0.000 0.877 190 S HN 0.376 nan 8.310 nan 0.000 0.493 191 S N 2.923 118.599 115.700 -0.040 0.000 2.568 191 S HA 0.307 4.795 4.470 0.030 0.000 0.282 191 S C 0.034 174.498 174.600 -0.227 0.000 1.338 191 S CA -0.435 57.699 58.200 -0.109 0.000 1.045 191 S CB 0.578 63.718 63.200 -0.100 0.000 0.873 191 S HN 0.767 nan 8.310 nan 0.000 0.516 192 V N -0.143 119.567 119.914 -0.340 0.000 2.864 192 V HA 1.097 5.235 4.120 0.030 0.000 0.314 192 V C 0.173 175.740 176.094 -0.879 0.000 1.073 192 V CA -0.295 61.602 62.300 -0.671 0.000 0.956 192 V CB 1.288 32.620 31.823 -0.818 0.000 1.023 192 V HN 1.117 nan 8.190 nan 0.000 0.435 193 G N 0.734 108.809 108.800 -1.208 0.000 2.340 193 G HA2 0.606 4.584 3.960 0.030 0.000 0.300 193 G HA3 0.606 4.584 3.960 0.030 0.000 0.300 193 G C 0.180 174.784 174.900 -0.494 0.000 1.488 193 G CA -0.011 44.573 45.100 -0.859 0.000 0.878 193 G HN 1.586 nan 8.290 nan 0.000 0.618 194 A N -0.613 122.111 122.820 -0.160 0.000 2.125 194 A HA 0.153 4.491 4.320 0.030 0.000 0.219 194 A C 1.712 179.253 177.584 -0.072 0.000 1.156 194 A CA 2.274 54.296 52.037 -0.025 0.000 0.671 194 A CB -0.220 18.813 19.000 0.055 0.000 0.794 194 A HN 0.640 nan 8.150 nan 0.000 0.459 195 E N -1.017 119.106 120.200 -0.128 0.000 2.474 195 E HA 0.144 4.513 4.350 0.030 0.000 0.194 195 E C 0.103 176.631 176.600 -0.122 0.000 1.041 195 E CA -0.345 55.986 56.400 -0.116 0.000 0.874 195 E CB -0.009 29.602 29.700 -0.148 0.000 0.914 195 E HN 0.436 nan 8.360 nan 0.000 0.498 196 L N 1.437 122.566 121.223 -0.157 0.000 2.534 196 L HA -0.005 4.353 4.340 0.030 0.000 0.271 196 L C 1.006 177.832 176.870 -0.074 0.000 1.178 196 L CA 0.753 55.509 54.840 -0.140 0.000 0.907 196 L CB 0.667 42.603 42.059 -0.204 0.000 1.164 196 L HN -0.014 nan 8.230 nan 0.000 0.482 197 E N 3.582 123.753 120.200 -0.048 0.000 2.083 197 E HA 0.179 4.547 4.350 0.030 0.000 0.193 197 E C -0.238 176.366 176.600 0.008 0.000 0.950 197 E CA 0.799 57.190 56.400 -0.015 0.000 0.849 197 E CB 0.521 30.212 29.700 -0.015 0.000 0.827 197 E HN 0.540 nan 8.360 nan 0.000 0.465 198 V N -1.485 118.435 119.914 0.010 0.000 3.160 198 V HA 0.570 4.708 4.120 0.030 0.000 0.310 198 V C -0.558 175.553 176.094 0.029 0.000 1.181 198 V CA -1.208 61.109 62.300 0.028 0.000 1.047 198 V CB 1.887 33.731 31.823 0.035 0.000 1.068 198 V HN 0.034 nan 8.190 nan 0.000 0.441 199 M N 1.552 121.177 119.600 0.042 0.000 2.644 199 M HA 0.958 5.457 4.480 0.030 0.000 0.316 199 M C -0.150 176.168 176.300 0.030 0.000 1.200 199 M CA -0.399 54.927 55.300 0.043 0.000 0.944 199 M CB 1.703 34.347 32.600 0.074 0.000 1.691 199 M HN 1.329 nan 8.290 nan 0.000 0.471 200 A N 1.712 124.542 122.820 0.015 0.000 2.612 200 A HA 0.814 5.152 4.320 0.030 0.000 0.293 200 A C -2.884 174.639 177.584 -0.102 0.000 1.075 200 A CA -1.295 50.713 52.037 -0.048 0.000 0.680 200 A CB 1.134 20.133 19.000 -0.002 0.000 1.279 200 A HN 0.502 nan 8.150 nan 0.000 0.411 201 P HA 0.232 nan 4.420 nan 0.000 0.260 201 P C 0.750 178.018 177.300 -0.054 0.000 1.185 201 P CA 1.149 64.132 63.100 -0.195 0.000 0.763 201 P CB 0.652 32.045 31.700 -0.512 0.000 0.776 202 G N 2.090 110.980 108.800 0.150 0.000 3.314 202 G HA2 0.386 4.364 3.960 0.030 0.000 0.230 202 G HA3 0.386 4.364 3.960 0.030 0.000 0.230 202 G C -0.016 175.114 174.900 0.383 0.000 1.058 202 G CA 0.164 45.423 45.100 0.264 0.000 0.926 202 G HN 0.660 nan 8.290 nan 0.000 0.564 203 A N 0.281 123.323 122.820 0.369 0.000 2.258 203 A HA 0.644 4.982 4.320 0.030 0.000 0.316 203 A C 1.141 178.929 177.584 0.339 0.000 1.279 203 A CA 0.248 52.514 52.037 0.383 0.000 0.876 203 A CB 0.299 19.477 19.000 0.296 0.000 1.170 203 A HN 1.641 nan 8.150 nan 0.000 0.520 204 G N 1.282 110.243 108.800 0.269 0.000 2.225 204 G HA2 0.032 4.010 3.960 0.030 0.000 0.264 204 G HA3 0.032 4.010 3.960 0.030 0.000 0.264 204 G C 0.265 175.350 174.900 0.308 0.000 1.060 204 G CA 0.350 45.603 45.100 0.255 0.000 0.833 204 G HN 2.262 nan 8.290 nan 0.000 0.498 205 V N -0.575 119.500 119.914 0.269 0.000 2.432 205 V HA 0.739 4.877 4.120 0.030 0.000 0.275 205 V C 0.105 176.410 176.094 0.352 0.000 1.043 205 V CA -1.431 61.015 62.300 0.242 0.000 0.925 205 V CB 1.184 33.134 31.823 0.212 0.000 0.985 205 V HN 0.628 nan 8.190 nan 0.000 0.466 206 Y N 5.520 125.894 120.300 0.122 0.000 2.313 206 Y HA 0.683 5.249 4.550 0.027 0.000 0.332 206 Y C 0.336 176.230 175.900 -0.009 0.000 1.071 206 Y CA 0.685 58.861 58.100 0.125 0.000 1.169 206 Y CB 1.358 39.867 38.460 0.081 0.000 1.192 206 Y HN 1.024 nan 8.280 nan 0.000 0.487 207 S N 2.585 118.093 115.700 -0.321 0.000 2.643 207 S HA 0.425 4.913 4.470 0.030 0.000 0.270 207 S C -1.115 173.298 174.600 -0.312 0.000 1.166 207 S CA -0.430 57.469 58.200 -0.501 0.000 0.815 207 S CB 0.505 63.150 63.200 -0.926 0.000 1.139 207 S HN 0.881 nan 8.310 nan 0.000 0.472 208 T N 1.166 115.585 114.554 -0.224 0.000 2.939 208 T HA 0.328 4.696 4.350 0.030 0.000 0.312 208 T C -0.767 173.865 174.700 -0.113 0.000 1.064 208 T CA 0.401 62.306 62.100 -0.326 0.000 1.136 208 T CB -0.082 68.348 68.868 -0.729 0.000 1.035 208 T HN 0.588 nan 8.240 nan 0.000 0.538 209 Y N 2.638 122.811 120.300 -0.212 0.000 2.519 209 Y HA 0.426 4.995 4.550 0.031 0.000 0.336 209 Y C -2.664 173.241 175.900 0.009 0.000 1.089 209 Y CA -2.594 55.481 58.100 -0.041 0.000 1.025 209 Y CB 2.095 40.554 38.460 -0.003 0.000 1.318 209 Y HN 0.529 nan 8.280 nan 0.000 0.452 210 P HA -0.004 nan 4.420 nan 0.000 0.261 210 P C -0.492 176.717 177.300 -0.152 0.000 1.165 210 P CA 1.450 64.383 63.100 -0.279 0.000 0.759 210 P CB 0.066 31.555 31.700 -0.351 0.000 0.772 211 T N 2.493 116.958 114.554 -0.147 0.000 3.716 211 T HA -0.147 4.221 4.350 0.030 0.000 0.395 211 T C 0.340 174.902 174.700 -0.230 0.000 0.763 211 T CA 0.236 62.242 62.100 -0.158 0.000 2.091 211 T CB -2.434 66.371 68.868 -0.104 0.000 1.750 211 T HN 0.738 nan 8.240 nan 0.000 0.788 212 N N -1.809 116.621 118.700 -0.451 0.000 2.714 212 N HA -0.173 4.585 4.740 0.030 0.000 0.250 212 N C 0.234 175.381 175.510 -0.606 0.000 1.117 212 N CA 1.879 54.451 53.050 -0.796 0.000 0.719 212 N CB -1.109 37.120 38.487 -0.430 0.000 1.081 212 N HN 0.884 nan 8.380 nan 0.000 0.557 213 T N -1.341 112.961 114.554 -0.420 0.000 2.762 213 T HA 0.735 5.104 4.350 0.030 0.000 0.272 213 T C -1.446 172.869 174.700 -0.642 0.000 0.982 213 T CA -0.389 61.496 62.100 -0.359 0.000 1.013 213 T CB 0.915 69.772 68.868 -0.019 0.000 1.309 213 T HN 0.084 nan 8.240 nan 0.000 0.572 214 Y N -0.333 120.020 120.300 0.089 0.000 2.457 214 Y HA 0.736 5.303 4.550 0.029 0.000 0.343 214 Y C 0.078 175.888 175.900 -0.150 0.000 0.994 214 Y CA -1.014 56.987 58.100 -0.165 0.000 1.031 214 Y CB 2.000 40.109 38.460 -0.584 0.000 1.246 214 Y HN 0.843 nan 8.280 nan 0.000 0.449 215 A N 0.789 123.564 122.820 -0.075 0.000 2.527 215 A HA 0.887 5.225 4.320 0.030 0.000 0.293 215 A C -1.036 176.639 177.584 0.151 0.000 1.117 215 A CA -0.901 51.104 52.037 -0.053 0.000 0.723 215 A CB 1.435 20.072 19.000 -0.604 0.000 1.313 215 A HN 0.568 nan 8.150 nan 0.000 0.411 216 T N 1.337 115.991 114.554 0.165 0.000 2.795 216 T HA 0.597 4.965 4.350 0.030 0.000 0.282 216 T C -0.858 173.814 174.700 -0.046 0.000 0.980 216 T CA -0.073 62.146 62.100 0.199 0.000 1.012 216 T CB 0.570 69.568 68.868 0.216 0.000 0.936 216 T HN 0.374 nan 8.240 nan 0.000 0.457 217 L N 3.434 124.603 121.223 -0.091 0.000 2.309 217 L HA 0.643 5.002 4.340 0.030 0.000 0.261 217 L C -0.477 176.361 176.870 -0.053 0.000 1.021 217 L CA -0.859 53.857 54.840 -0.206 0.000 0.823 217 L CB 2.224 43.956 42.059 -0.545 0.000 1.366 217 L HN 0.493 nan 8.230 nan 0.000 0.423 218 N N 0.262 118.898 118.700 -0.107 0.000 2.269 218 N HA 0.872 5.630 4.740 0.030 0.000 0.304 218 N C -0.567 174.736 175.510 -0.345 0.000 1.072 218 N CA -0.203 52.766 53.050 -0.135 0.000 0.802 218 N CB 2.258 40.632 38.487 -0.188 0.000 1.348 218 N HN 0.792 nan 8.380 nan 0.000 0.484 219 G N -1.103 107.495 108.800 -0.336 0.000 2.337 219 G HA2 0.009 3.987 3.960 0.030 0.000 0.310 219 G HA3 0.009 3.987 3.960 0.030 0.000 0.310 219 G C 0.470 175.451 174.900 0.136 0.000 1.534 219 G CA -0.108 44.797 45.100 -0.325 0.000 0.982 219 G HN 0.470 nan 8.290 nan 0.000 0.672 220 T N -1.648 113.035 114.554 0.215 0.000 3.007 220 T HA -0.020 4.348 4.350 0.030 0.000 0.270 220 T C 2.300 177.091 174.700 0.151 0.000 1.107 220 T CA 2.220 64.450 62.100 0.217 0.000 1.118 220 T CB -0.129 68.842 68.868 0.173 0.000 0.889 220 T HN 0.599 nan 8.240 nan 0.000 0.506 221 S N 1.406 117.184 115.700 0.130 0.000 2.419 221 S HA 0.050 4.538 4.470 0.030 0.000 0.233 221 S C 1.701 176.357 174.600 0.093 0.000 1.016 221 S CA 1.095 59.374 58.200 0.132 0.000 0.974 221 S CB -0.388 62.947 63.200 0.225 0.000 0.786 221 S HN 0.363 nan 8.310 nan 0.000 0.492 222 M N 0.887 120.560 119.600 0.121 0.000 2.447 222 M HA 0.282 4.780 4.480 0.030 0.000 0.264 222 M C 2.062 178.522 176.300 0.267 0.000 1.095 222 M CA 0.463 55.867 55.300 0.172 0.000 1.125 222 M CB -0.606 32.118 32.600 0.207 0.000 1.389 222 M HN 0.317 nan 8.290 nan 0.000 0.459 223 A N -1.282 121.678 122.820 0.234 0.000 1.898 223 A HA -0.071 4.267 4.320 0.030 0.000 0.214 223 A C 2.311 180.032 177.584 0.229 0.000 1.183 223 A CA 1.683 53.863 52.037 0.239 0.000 0.622 223 A CB -1.024 18.067 19.000 0.152 0.000 0.824 223 A HN 0.395 nan 8.150 nan 0.000 0.444 224 S N 0.223 116.015 115.700 0.153 0.000 2.374 224 S HA -0.113 4.375 4.470 0.030 0.000 0.227 224 S C -0.005 174.654 174.600 0.099 0.000 1.037 224 S CA 1.813 60.081 58.200 0.112 0.000 1.024 224 S CB -0.811 62.444 63.200 0.092 0.000 0.861 224 S HN 0.514 nan 8.310 nan 0.000 0.456 225 P HA -0.081 nan 4.420 nan 0.000 0.222 225 P C 0.502 177.778 177.300 -0.041 0.000 1.147 225 P CA 1.310 64.405 63.100 -0.010 0.000 0.790 225 P CB -0.289 31.362 31.700 -0.081 0.000 0.780 226 H N -0.474 118.606 119.070 0.018 0.000 2.389 226 H HA -0.052 4.521 4.556 0.028 0.000 0.299 226 H C 2.008 177.352 175.328 0.026 0.000 1.081 226 H CA 1.299 57.356 56.048 0.014 0.000 1.345 226 H CB -0.690 29.079 29.762 0.013 0.000 1.393 226 H HN -0.086 nan 8.280 nan 0.000 0.520 227 V N 0.312 120.320 119.914 0.157 0.000 2.488 227 V HA -0.150 3.988 4.120 0.030 0.000 0.246 227 V C 2.511 178.652 176.094 0.078 0.000 1.046 227 V CA 1.333 63.695 62.300 0.104 0.000 1.053 227 V CB -0.826 31.050 31.823 0.088 0.000 0.679 227 V HN 0.542 nan 8.190 nan 0.000 0.458 228 A N 0.857 123.718 122.820 0.067 0.000 1.933 228 A HA -0.078 4.260 4.320 0.030 0.000 0.218 228 A C 2.385 180.000 177.584 0.052 0.000 1.175 228 A CA 1.955 54.026 52.037 0.058 0.000 0.628 228 A CB -1.102 17.930 19.000 0.052 0.000 0.814 228 A HN 0.516 nan 8.150 nan 0.000 0.444 229 G N -0.774 108.049 108.800 0.038 0.000 2.403 229 G HA2 0.097 4.075 3.960 0.030 0.000 0.216 229 G HA3 0.097 4.075 3.960 0.030 0.000 0.216 229 G C 1.700 176.630 174.900 0.051 0.000 1.154 229 G CA 1.201 46.321 45.100 0.032 0.000 0.784 229 G HN 0.753 nan 8.290 nan 0.000 0.538 230 A N 1.251 124.109 122.820 0.063 0.000 1.933 230 A HA 0.275 4.613 4.320 0.030 0.000 0.218 230 A C 2.786 180.407 177.584 0.063 0.000 1.175 230 A CA 2.145 54.223 52.037 0.068 0.000 0.628 230 A CB -0.711 18.334 19.000 0.076 0.000 0.814 230 A HN 0.716 nan 8.150 nan 0.000 0.444 231 A N -0.156 122.702 122.820 0.063 0.000 1.933 231 A HA 0.173 4.511 4.320 0.030 0.000 0.218 231 A C 2.473 180.093 177.584 0.060 0.000 1.175 231 A CA 1.979 54.054 52.037 0.062 0.000 0.628 231 A CB -0.919 18.120 19.000 0.066 0.000 0.814 231 A HN 1.033 nan 8.150 nan 0.000 0.444 232 A N -0.311 122.546 122.820 0.061 0.000 1.930 232 A HA 0.006 4.344 4.320 0.030 0.000 0.217 232 A C 2.169 179.792 177.584 0.065 0.000 1.175 232 A CA 1.401 53.475 52.037 0.062 0.000 0.627 232 A CB -0.517 18.520 19.000 0.062 0.000 0.815 232 A HN 0.472 nan 8.150 nan 0.000 0.443 233 L N -0.602 120.660 121.223 0.065 0.000 2.005 233 L HA -0.162 4.197 4.340 0.030 0.000 0.207 233 L C 2.496 179.389 176.870 0.038 0.000 1.072 233 L CA 1.387 56.270 54.840 0.072 0.000 0.744 233 L CB -0.586 41.518 42.059 0.076 0.000 0.895 233 L HN 0.350 nan 8.230 nan 0.000 0.433 234 I N -0.467 120.126 120.570 0.039 0.000 2.248 234 I HA -0.339 3.850 4.170 0.030 0.000 0.248 234 I C 2.387 178.532 176.117 0.046 0.000 1.107 234 I CA 1.100 62.425 61.300 0.043 0.000 1.373 234 I CB -0.236 37.800 38.000 0.060 0.000 1.055 234 I HN 0.256 nan 8.210 nan 0.000 0.418 235 L N 0.518 121.770 121.223 0.048 0.000 2.156 235 L HA -0.123 4.235 4.340 0.030 0.000 0.208 235 L C 2.809 179.701 176.870 0.037 0.000 1.095 235 L CA 2.023 56.893 54.840 0.050 0.000 0.770 235 L CB -1.134 40.956 42.059 0.051 0.000 0.914 235 L HN 0.334 nan 8.230 nan 0.000 0.439 236 S N -1.563 114.162 115.700 0.041 0.000 2.428 236 S HA -0.181 4.307 4.470 0.030 0.000 0.230 236 S C 1.968 176.584 174.600 0.027 0.000 1.014 236 S CA 0.855 59.102 58.200 0.079 0.000 0.957 236 S CB -0.189 63.101 63.200 0.150 0.000 0.784 236 S HN 0.423 nan 8.310 nan 0.000 0.499 237 K N 0.746 121.004 120.400 -0.237 0.000 2.284 237 K HA 0.088 4.426 4.320 0.030 0.000 0.198 237 K C -0.309 175.901 176.600 -0.651 0.000 1.048 237 K CA 0.523 56.334 56.287 -0.793 0.000 0.987 237 K CB 0.179 31.935 32.500 -1.239 0.000 0.800 237 K HN 0.527 nan 8.250 nan 0.000 0.486 238 H N 0.153 119.137 119.070 -0.144 0.000 2.488 238 H HA 0.156 4.730 4.556 0.030 0.000 0.237 238 H C -2.141 173.164 175.328 -0.039 0.000 1.395 238 H CA -1.607 54.390 56.048 -0.084 0.000 1.491 238 H CB 1.543 31.253 29.762 -0.086 0.000 1.567 238 H HN 0.109 nan 8.280 nan 0.000 0.508 239 P HA -0.172 nan 4.420 nan 0.000 0.225 239 P C 0.353 177.678 177.300 0.042 0.000 1.148 239 P CA 1.086 64.216 63.100 0.051 0.000 0.779 239 P CB 0.213 31.938 31.700 0.041 0.000 0.780 240 N N -0.903 117.825 118.700 0.047 0.000 2.362 240 N HA 0.079 4.837 4.740 0.030 0.000 0.204 240 N C 0.425 175.939 175.510 0.007 0.000 1.166 240 N CA -0.308 52.755 53.050 0.023 0.000 0.831 240 N CB -0.212 38.288 38.487 0.021 0.000 1.008 240 N HN 0.057 nan 8.380 nan 0.000 0.472 241 L N 1.496 122.727 121.223 0.012 0.000 2.375 241 L HA 0.265 4.624 4.340 0.030 0.000 0.271 241 L C 0.652 177.516 176.870 -0.011 0.000 1.107 241 L CA -0.702 54.133 54.840 -0.008 0.000 0.806 241 L CB 1.303 43.360 42.059 -0.003 0.000 1.146 241 L HN 0.300 nan 8.230 nan 0.000 0.447 242 S N 0.805 116.490 115.700 -0.025 0.000 2.616 242 S HA 0.413 4.902 4.470 0.030 0.000 0.277 242 S C 1.008 175.592 174.600 -0.026 0.000 1.234 242 S CA -0.191 57.984 58.200 -0.041 0.000 1.028 242 S CB 1.824 64.987 63.200 -0.062 0.000 0.988 242 S HN 0.715 nan 8.310 nan 0.000 0.522 243 A N 2.785 125.581 122.820 -0.040 0.000 1.881 243 A HA -0.191 4.147 4.320 0.030 0.000 0.219 243 A C 2.485 180.124 177.584 0.092 0.000 1.215 243 A CA 2.836 54.890 52.037 0.028 0.000 0.648 243 A CB -1.990 17.014 19.000 0.007 0.000 0.832 243 A HN 1.556 nan 8.150 nan 0.000 0.455 244 S N -0.720 114.996 115.700 0.027 0.000 2.400 244 S HA -0.278 4.210 4.470 0.030 0.000 0.232 244 S C 1.925 176.569 174.600 0.073 0.000 1.025 244 S CA 1.597 59.872 58.200 0.125 0.000 0.993 244 S CB -0.561 62.676 63.200 0.062 0.000 0.808 244 S HN 0.701 nan 8.310 nan 0.000 0.478 245 Q N 0.450 120.264 119.800 0.023 0.000 2.079 245 Q HA -0.005 4.354 4.340 0.030 0.000 0.200 245 Q C 2.370 178.380 176.000 0.017 0.000 0.974 245 Q CA 1.530 57.337 55.803 0.006 0.000 0.840 245 Q CB -0.368 28.357 28.738 -0.022 0.000 0.898 245 Q HN 0.521 nan 8.270 nan 0.000 0.430 246 V N 0.748 120.682 119.914 0.034 0.000 2.343 246 V HA -0.273 3.865 4.120 0.030 0.000 0.247 246 V C 2.294 178.423 176.094 0.058 0.000 1.051 246 V CA 1.871 64.197 62.300 0.044 0.000 1.036 246 V CB -0.542 31.316 31.823 0.057 0.000 0.654 246 V HN 0.305 nan 8.190 nan 0.000 0.451 247 R N 0.315 120.866 120.500 0.086 0.000 2.083 247 R HA -0.227 4.132 4.340 0.030 0.000 0.237 247 R C 2.244 178.583 176.300 0.064 0.000 1.137 247 R CA 2.226 58.380 56.100 0.089 0.000 0.951 247 R CB -0.343 30.041 30.300 0.140 0.000 0.851 247 R HN 0.527 nan 8.270 nan 0.000 0.434 248 N N 0.250 118.985 118.700 0.058 0.000 2.166 248 N HA -0.132 4.626 4.740 0.030 0.000 0.186 248 N C 1.652 177.180 175.510 0.031 0.000 1.019 248 N CA 1.381 54.456 53.050 0.042 0.000 0.856 248 N CB 0.038 38.544 38.487 0.032 0.000 0.993 248 N HN 0.179 nan 8.380 nan 0.000 0.426 249 R N -0.503 120.011 120.500 0.023 0.000 2.083 249 R HA -0.084 4.274 4.340 0.030 0.000 0.237 249 R C 1.709 178.027 176.300 0.030 0.000 1.137 249 R CA 0.879 56.990 56.100 0.018 0.000 0.951 249 R CB -0.379 29.926 30.300 0.008 0.000 0.851 249 R HN 0.171 nan 8.270 nan 0.000 0.434 250 L N 0.401 121.648 121.223 0.039 0.000 1.989 250 L HA -0.192 4.166 4.340 0.030 0.000 0.211 250 L C 2.231 179.126 176.870 0.043 0.000 1.071 250 L CA 1.814 56.680 54.840 0.043 0.000 0.749 250 L CB -1.113 40.975 42.059 0.048 0.000 0.890 250 L HN 0.106 nan 8.230 nan 0.000 0.431 251 S N -0.852 114.874 115.700 0.043 0.000 2.345 251 S HA -0.134 4.355 4.470 0.030 0.000 0.220 251 S C 2.059 176.688 174.600 0.048 0.000 1.031 251 S CA 1.374 59.601 58.200 0.045 0.000 0.996 251 S CB -0.237 62.989 63.200 0.044 0.000 0.882 251 S HN 0.429 nan 8.310 nan 0.000 0.445 252 S N 1.332 117.056 115.700 0.041 0.000 2.383 252 S HA -0.120 4.369 4.470 0.030 0.000 0.229 252 S C 2.038 176.662 174.600 0.040 0.000 1.030 252 S CA 1.698 59.921 58.200 0.038 0.000 1.002 252 S CB -0.596 62.620 63.200 0.026 0.000 0.829 252 S HN 0.848 nan 8.310 nan 0.000 0.467 253 T N -0.441 114.136 114.554 0.038 0.000 3.122 253 T HA 0.578 4.946 4.350 0.030 0.000 0.250 253 T C 0.434 175.161 174.700 0.046 0.000 1.067 253 T CA 0.153 62.276 62.100 0.038 0.000 0.966 253 T CB -0.087 68.800 68.868 0.032 0.000 1.002 253 T HN 0.300 nan 8.240 nan 0.000 0.542 254 A N 1.816 124.667 122.820 0.052 0.000 2.511 254 A HA 0.453 4.791 4.320 0.030 0.000 0.242 254 A C 0.635 178.257 177.584 0.064 0.000 1.069 254 A CA -0.178 51.891 52.037 0.053 0.000 0.763 254 A CB -0.221 18.811 19.000 0.053 0.000 1.001 254 A HN 0.399 nan 8.150 nan 0.000 0.498 255 T N 3.050 117.634 114.554 0.049 0.000 2.799 255 T HA 0.177 4.545 4.350 0.030 0.000 0.296 255 T C -0.071 174.661 174.700 0.052 0.000 0.947 255 T CA 0.541 62.673 62.100 0.054 0.000 1.141 255 T CB -0.309 68.576 68.868 0.027 0.000 0.891 255 T HN 0.415 nan 8.240 nan 0.000 0.533 256 Y N 4.277 124.554 120.300 -0.038 0.000 2.729 256 Y HA 0.067 4.638 4.550 0.034 0.000 0.331 256 Y C 0.522 176.342 175.900 -0.134 0.000 1.208 256 Y CA -0.206 57.857 58.100 -0.061 0.000 1.521 256 Y CB 0.285 38.718 38.460 -0.044 0.000 1.233 256 Y HN 0.463 nan 8.280 nan 0.000 0.539 257 L N 4.676 125.492 121.223 -0.678 0.000 2.642 257 L HA 0.462 4.821 4.340 0.030 0.000 0.233 257 L C 1.039 177.222 176.870 -1.146 0.000 1.077 257 L CA 1.009 55.360 54.840 -0.816 0.000 0.879 257 L CB -0.007 41.509 42.059 -0.905 0.000 1.151 257 L HN 0.933 nan 8.230 nan 0.000 0.495 258 G N -1.481 106.538 108.800 -1.302 0.000 2.334 258 G HA2 0.045 4.023 3.960 0.030 0.000 0.249 258 G HA3 0.045 4.023 3.960 0.030 0.000 0.249 258 G C -1.079 173.686 174.900 -0.224 0.000 1.327 258 G CA -0.137 44.576 45.100 -0.645 0.000 0.979 258 G HN -0.071 nan 8.290 nan 0.000 0.471 259 S N 0.089 115.932 115.700 0.238 0.000 2.546 259 S HA 0.343 4.831 4.470 0.030 0.000 0.290 259 S C 2.043 176.856 174.600 0.355 0.000 1.290 259 S CA 1.005 59.405 58.200 0.333 0.000 1.069 259 S CB 0.620 64.074 63.200 0.424 0.000 0.846 259 S HN 2.045 nan 8.310 nan 0.000 0.495 260 S N 5.236 121.074 115.700 0.230 0.000 2.419 260 S HA -0.174 4.314 4.470 0.030 0.000 0.235 260 S C 1.502 176.162 174.600 0.099 0.000 1.019 260 S CA 1.173 59.468 58.200 0.158 0.000 0.982 260 S CB -0.809 62.466 63.200 0.126 0.000 0.789 260 S HN 0.829 nan 8.310 nan 0.000 0.490 261 F N 1.630 121.544 119.950 -0.061 0.000 2.250 261 F HA -0.051 4.495 4.527 0.031 0.000 0.301 261 F C 1.481 176.988 175.800 -0.489 0.000 1.077 261 F CA 1.105 58.927 58.000 -0.296 0.000 1.348 261 F CB -0.189 38.554 39.000 -0.427 0.000 1.040 261 F HN 0.218 nan 8.300 nan 0.000 0.509 262 Y N -3.728 116.511 120.300 -0.101 0.000 2.444 262 Y HA 0.129 4.694 4.550 0.024 0.000 0.252 262 Y C 0.728 176.247 175.900 -0.635 0.000 1.091 262 Y CA 0.133 57.970 58.100 -0.440 0.000 1.276 262 Y CB -0.072 38.031 38.460 -0.595 0.000 1.170 262 Y HN -0.008 nan 8.280 nan 0.000 0.517 263 Y N -1.177 119.148 120.300 0.042 0.000 2.448 263 Y HA 0.470 5.041 4.550 0.035 0.000 0.257 263 Y C 1.568 177.434 175.900 -0.056 0.000 1.089 263 Y CA -0.173 57.906 58.100 -0.035 0.000 1.245 263 Y CB 0.632 39.038 38.460 -0.090 0.000 1.282 263 Y HN 0.067 nan 8.280 nan 0.000 0.529 264 G N 1.336 110.184 108.800 0.079 0.000 2.527 264 G HA2 -0.300 3.678 3.960 0.030 0.000 0.268 264 G HA3 -0.300 3.678 3.960 0.030 0.000 0.268 264 G C 0.786 175.727 174.900 0.067 0.000 1.175 264 G CA 0.294 45.421 45.100 0.045 0.000 0.962 264 G HN 0.106 nan 8.290 nan 0.000 0.560 265 K N 2.246 122.682 120.400 0.061 0.000 2.444 265 K HA 0.422 4.760 4.320 0.030 0.000 0.193 265 K C 1.264 177.900 176.600 0.060 0.000 1.024 265 K CA 1.419 57.754 56.287 0.081 0.000 1.077 265 K CB -0.063 32.483 32.500 0.077 0.000 0.833 265 K HN 2.188 nan 8.250 nan 0.000 0.517 266 G N 1.203 110.020 108.800 0.028 0.000 2.373 266 G HA2 -0.144 3.834 3.960 0.030 0.000 0.634 266 G HA3 -0.144 3.834 3.960 0.030 0.000 0.634 266 G C -1.597 173.316 174.900 0.022 0.000 1.267 266 G CA -0.805 44.287 45.100 -0.012 0.000 1.008 266 G HN 0.108 nan 8.290 nan 0.000 0.497 267 L N 1.348 122.575 121.223 0.007 0.000 2.410 267 L HA 0.639 4.998 4.340 0.030 0.000 0.273 267 L C 1.283 178.170 176.870 0.029 0.000 1.152 267 L CA -0.404 54.448 54.840 0.020 0.000 0.855 267 L CB 0.275 42.339 42.059 0.009 0.000 1.129 267 L HN 0.875 nan 8.230 nan 0.000 0.463 268 I N 1.989 122.580 120.570 0.034 0.000 2.813 268 I HA 0.234 4.422 4.170 0.030 0.000 0.287 268 I C 0.016 176.158 176.117 0.042 0.000 1.196 268 I CA 0.152 61.477 61.300 0.042 0.000 1.421 268 I CB 0.296 38.326 38.000 0.050 0.000 1.365 268 I HN 0.720 nan 8.210 nan 0.000 0.591 269 N N 4.721 123.448 118.700 0.045 0.000 2.648 269 N HA 0.242 5.000 4.740 0.030 0.000 0.261 269 N C 0.323 175.861 175.510 0.048 0.000 1.138 269 N CA -0.546 52.530 53.050 0.045 0.000 0.804 269 N CB 1.613 40.124 38.487 0.040 0.000 1.237 269 N HN 0.613 nan 8.380 nan 0.000 0.532 270 V N 1.895 121.842 119.914 0.054 0.000 2.469 270 V HA -0.178 3.960 4.120 0.030 0.000 0.251 270 V C 2.201 178.325 176.094 0.051 0.000 1.064 270 V CA 1.766 64.099 62.300 0.055 0.000 1.066 270 V CB -0.454 31.407 31.823 0.063 0.000 0.667 270 V HN 0.668 nan 8.190 nan 0.000 0.461 271 E N 0.592 120.822 120.200 0.051 0.000 2.110 271 E HA -0.210 4.158 4.350 0.030 0.000 0.193 271 E C 2.230 178.856 176.600 0.043 0.000 0.988 271 E CA 1.350 57.780 56.400 0.049 0.000 0.804 271 E CB -0.170 29.559 29.700 0.050 0.000 0.745 271 E HN 0.591 nan 8.360 nan 0.000 0.458 272 A N 1.016 123.860 122.820 0.040 0.000 1.897 272 A HA 0.039 4.378 4.320 0.030 0.000 0.215 272 A C 2.344 179.948 177.584 0.033 0.000 1.181 272 A CA 1.407 53.465 52.037 0.035 0.000 0.620 272 A CB -0.548 18.471 19.000 0.033 0.000 0.821 272 A HN 0.382 nan 8.150 nan 0.000 0.443 273 A N -0.361 122.481 122.820 0.036 0.000 1.930 273 A HA 0.238 4.576 4.320 0.030 0.000 0.217 273 A C 2.354 179.961 177.584 0.038 0.000 1.175 273 A CA 1.969 54.026 52.037 0.034 0.000 0.627 273 A CB -0.657 18.367 19.000 0.040 0.000 0.815 273 A HN 0.964 nan 8.150 nan 0.000 0.443 274 A N -2.500 120.349 122.820 0.048 0.000 1.997 274 A HA 0.391 4.729 4.320 0.030 0.000 0.212 274 A C 0.776 178.422 177.584 0.104 0.000 1.178 274 A CA 1.044 53.123 52.037 0.070 0.000 0.698 274 A CB -0.047 18.962 19.000 0.014 0.000 0.842 274 A HN 0.598 nan 8.150 nan 0.000 0.458 275 Q N 0.000 119.836 119.800 0.061 0.000 2.315 275 Q HA 0.000 4.358 4.340 0.030 0.000 0.214 275 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 275 Q CB 0.000 28.799 28.738 0.101 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481