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 1scb_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 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 Q N 1.405 121.190 119.800 -0.026 0.000 2.271 2 Q HA 0.607 4.947 4.340 0.000 0.000 0.258 2 Q C -1.026 174.960 176.000 -0.025 0.000 0.936 2 Q CA -0.097 55.684 55.803 -0.038 0.000 0.909 2 Q CB 1.132 29.854 28.738 -0.026 0.000 1.253 2 Q HN 0.368 nan 8.270 nan 0.000 0.440 3 T N 2.499 117.036 114.554 -0.027 0.000 2.867 3 T HA 0.419 4.770 4.350 0.000 0.000 0.282 3 T C -0.758 173.962 174.700 0.034 0.000 1.000 3 T CA -0.554 61.558 62.100 0.020 0.000 1.042 3 T CB 1.305 70.222 68.868 0.082 0.000 0.973 3 T HN 0.409 nan 8.240 nan 0.000 0.465 4 V N 5.176 125.118 119.914 0.047 0.000 2.284 4 V HA 0.289 4.409 4.120 0.000 0.000 0.274 4 V C -2.163 173.979 176.094 0.080 0.000 1.023 4 V CA -1.888 60.441 62.300 0.049 0.000 0.808 4 V CB 0.496 32.342 31.823 0.038 0.000 1.035 4 V HN 0.748 nan 8.190 nan 0.000 0.445 5 P HA -0.028 nan 4.420 nan 0.000 0.265 5 P C 0.659 178.001 177.300 0.070 0.000 1.187 5 P CA -0.001 63.162 63.100 0.105 0.000 0.766 5 P CB 0.273 32.020 31.700 0.078 0.000 0.820 6 Y N 1.238 121.594 120.300 0.093 0.000 2.384 6 Y HA -0.113 4.438 4.550 0.000 0.000 0.289 6 Y C 2.075 178.021 175.900 0.076 0.000 1.152 6 Y CA 1.456 59.597 58.100 0.067 0.000 1.258 6 Y CB -1.503 36.986 38.460 0.049 0.000 0.979 6 Y HN 0.371 nan 8.280 nan 0.000 0.549 7 G N 1.935 110.394 108.800 -0.568 0.000 2.422 7 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 7 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 7 G C 1.566 176.442 174.900 -0.040 0.000 1.146 7 G CA 1.570 46.420 45.100 -0.416 0.000 0.769 7 G HN 0.712 nan 8.290 nan 0.000 0.547 8 I N 0.002 120.588 120.570 0.025 0.000 2.202 8 I HA 0.047 4.217 4.170 0.000 0.000 0.242 8 I C -0.285 175.868 176.117 0.060 0.000 1.091 8 I CA 1.011 62.347 61.300 0.060 0.000 1.368 8 I CB -1.221 36.803 38.000 0.041 0.000 1.058 8 I HN 0.017 nan 8.210 nan 0.000 0.410 9 P HA -0.102 nan 4.420 nan 0.000 0.216 9 P C 2.103 179.448 177.300 0.076 0.000 1.153 9 P CA 1.078 64.220 63.100 0.070 0.000 0.844 9 P CB -0.101 31.648 31.700 0.081 0.000 0.787 10 L N 0.288 121.567 121.223 0.093 0.000 2.127 10 L HA -0.110 4.230 4.340 0.000 0.000 0.211 10 L C 1.788 178.695 176.870 0.060 0.000 1.089 10 L CA 1.717 56.614 54.840 0.095 0.000 0.757 10 L CB -1.010 41.142 42.059 0.155 0.000 0.899 10 L HN -0.019 nan 8.230 nan 0.000 0.434 11 I N -4.399 116.201 120.570 0.050 0.000 3.883 11 I HA 0.120 4.290 4.170 0.000 0.000 0.326 11 I C 0.490 176.642 176.117 0.057 0.000 1.283 11 I CA -0.059 61.270 61.300 0.050 0.000 1.161 11 I CB -0.365 37.669 38.000 0.056 0.000 1.012 11 I HN 0.141 nan 8.210 nan 0.000 0.421 12 K N 1.191 121.626 120.400 0.058 0.000 3.125 12 K HA -0.201 4.120 4.320 0.000 0.000 0.268 12 K C 1.100 177.736 176.600 0.060 0.000 1.078 12 K CA 0.360 56.681 56.287 0.056 0.000 0.775 12 K CB -1.457 31.075 32.500 0.053 0.000 1.253 12 K HN 0.656 nan 8.250 nan 0.000 0.486 13 A N 1.120 123.977 122.820 0.062 0.000 1.968 13 A HA -0.190 4.130 4.320 0.000 0.000 0.217 13 A C 1.928 179.546 177.584 0.056 0.000 1.169 13 A CA 1.641 53.716 52.037 0.063 0.000 0.638 13 A CB -0.151 18.887 19.000 0.063 0.000 0.812 13 A HN 0.635 nan 8.150 nan 0.000 0.446 14 D N 0.438 120.868 120.400 0.049 0.000 2.149 14 D HA -0.219 4.421 4.640 0.000 0.000 0.198 14 D C 1.590 177.915 176.300 0.042 0.000 0.990 14 D CA 1.608 55.632 54.000 0.040 0.000 0.839 14 D CB -0.490 40.332 40.800 0.037 0.000 0.948 14 D HN 0.466 nan 8.370 nan 0.000 0.460 15 K N 0.143 120.573 120.400 0.049 0.000 2.148 15 K HA -0.007 4.313 4.320 0.000 0.000 0.204 15 K C 2.331 178.973 176.600 0.069 0.000 1.050 15 K CA 0.662 56.980 56.287 0.052 0.000 0.942 15 K CB 0.211 32.742 32.500 0.052 0.000 0.724 15 K HN 0.055 nan 8.250 nan 0.000 0.446 16 V N 1.256 121.222 119.914 0.087 0.000 2.453 16 V HA -0.207 3.913 4.120 0.000 0.000 0.247 16 V C 2.185 178.358 176.094 0.133 0.000 1.048 16 V CA 1.476 63.859 62.300 0.138 0.000 1.049 16 V CB -0.404 31.497 31.823 0.129 0.000 0.672 16 V HN 0.306 nan 8.190 nan 0.000 0.457 17 Q N 0.069 119.916 119.800 0.079 0.000 2.061 17 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 17 Q C 2.426 178.424 176.000 -0.003 0.000 0.984 17 Q CA 2.001 57.827 55.803 0.039 0.000 0.846 17 Q CB -0.454 28.301 28.738 0.030 0.000 0.902 17 Q HN 0.658 nan 8.270 nan 0.000 0.421 18 A N 0.701 123.522 122.820 0.002 0.000 1.978 18 A HA -0.265 4.055 4.320 0.000 0.000 0.220 18 A C 1.817 179.368 177.584 -0.055 0.000 1.170 18 A CA 1.604 53.629 52.037 -0.019 0.000 0.636 18 A CB -0.437 18.563 19.000 0.000 0.000 0.810 18 A HN 0.417 nan 8.150 nan 0.000 0.448 19 Q N -1.912 117.851 119.800 -0.061 0.000 2.378 19 Q HA 0.213 4.553 4.340 0.000 0.000 0.205 19 Q C 1.061 176.810 176.000 -0.419 0.000 0.954 19 Q CA 0.476 56.197 55.803 -0.137 0.000 0.901 19 Q CB 0.002 28.751 28.738 0.019 0.000 0.981 19 Q HN 0.941 nan 8.270 nan 0.000 0.483 20 G N 0.502 109.091 108.800 -0.352 0.000 2.164 20 G HA2 -0.208 3.752 3.960 0.000 0.000 0.212 20 G HA3 -0.208 3.752 3.960 0.000 0.000 0.212 20 G C -0.604 173.979 174.900 -0.527 0.000 1.031 20 G CA -0.542 44.309 45.100 -0.415 0.000 0.730 20 G HN 0.170 nan 8.290 nan 0.000 0.501 21 F N 0.231 120.170 119.950 -0.018 0.000 2.427 21 F HA 0.619 5.146 4.527 0.000 0.000 0.348 21 F C 0.818 176.610 175.800 -0.012 0.000 1.125 21 F CA -1.144 56.841 58.000 -0.024 0.000 0.989 21 F CB 2.087 41.061 39.000 -0.043 0.000 1.165 21 F HN 0.017 nan 8.300 nan 0.000 0.442 22 K N 1.065 121.555 120.400 0.151 0.000 2.734 22 K HA 0.405 4.725 4.320 0.000 0.000 0.200 22 K C 0.835 177.479 176.600 0.073 0.000 1.120 22 K CA -0.054 56.284 56.287 0.085 0.000 1.067 22 K CB 1.269 33.794 32.500 0.042 0.000 0.771 22 K HN 0.799 nan 8.250 nan 0.000 0.481 23 G N 1.241 110.094 108.800 0.089 0.000 2.147 23 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 23 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 23 G C 0.269 175.209 174.900 0.066 0.000 1.005 23 G CA 0.000 45.142 45.100 0.069 0.000 0.713 23 G HN 0.520 nan 8.290 nan 0.000 0.515 24 A N -0.406 122.458 122.820 0.073 0.000 2.520 24 A HA 0.548 4.868 4.320 0.000 0.000 0.245 24 A C 1.291 178.911 177.584 0.061 0.000 1.072 24 A CA 1.455 53.528 52.037 0.060 0.000 0.761 24 A CB -0.195 18.838 19.000 0.056 0.000 1.004 24 A HN 1.533 nan 8.150 nan 0.000 0.499 25 N N -0.860 117.876 118.700 0.058 0.000 2.965 25 N HA -0.156 4.584 4.740 0.000 0.000 0.232 25 N C -0.465 175.083 175.510 0.063 0.000 0.913 25 N CA 1.243 54.328 53.050 0.059 0.000 0.981 25 N CB -1.410 37.106 38.487 0.049 0.000 1.077 25 N HN 0.516 nan 8.380 nan 0.000 0.589 26 V N 0.927 120.882 119.914 0.069 0.000 2.407 26 V HA 0.286 4.406 4.120 0.000 0.000 0.278 26 V C 0.538 176.696 176.094 0.106 0.000 1.037 26 V CA -0.405 61.938 62.300 0.071 0.000 0.900 26 V CB 1.771 33.629 31.823 0.059 0.000 0.983 26 V HN 0.013 nan 8.190 nan 0.000 0.459 27 K N 3.814 124.282 120.400 0.114 0.000 2.264 27 K HA 0.599 4.919 4.320 0.000 0.000 0.277 27 K C -1.063 175.634 176.600 0.162 0.000 1.067 27 K CA -0.400 55.997 56.287 0.183 0.000 0.900 27 K CB 1.679 34.244 32.500 0.107 0.000 1.124 27 K HN 0.501 nan 8.250 nan 0.000 0.469 28 V N 2.255 122.305 119.914 0.226 0.000 2.459 28 V HA 0.490 4.610 4.120 0.000 0.000 0.295 28 V C -0.190 176.062 176.094 0.263 0.000 1.029 28 V CA -1.032 61.377 62.300 0.181 0.000 0.874 28 V CB 1.522 33.419 31.823 0.123 0.000 0.985 28 V HN 0.828 nan 8.190 nan 0.000 0.438 29 A N 4.482 127.430 122.820 0.214 0.000 2.276 29 A HA 0.771 5.091 4.320 0.000 0.000 0.316 29 A C -0.554 177.125 177.584 0.159 0.000 1.229 29 A CA -0.491 51.689 52.037 0.239 0.000 0.851 29 A CB 1.121 20.268 19.000 0.245 0.000 1.165 29 A HN 0.707 nan 8.150 nan 0.000 0.513 30 V N 4.152 124.149 119.914 0.138 0.000 2.318 30 V HA 0.206 4.326 4.120 0.000 0.000 0.271 30 V C -0.502 175.649 176.094 0.094 0.000 1.030 30 V CA -0.200 62.158 62.300 0.097 0.000 0.844 30 V CB 0.660 32.523 31.823 0.067 0.000 1.015 30 V HN 0.701 nan 8.190 nan 0.000 0.460 31 L N 5.817 127.100 121.223 0.099 0.000 2.302 31 L HA 0.522 4.862 4.340 0.000 0.000 0.285 31 L C 0.281 177.215 176.870 0.106 0.000 1.090 31 L CA 0.949 55.848 54.840 0.099 0.000 0.866 31 L CB -0.142 41.978 42.059 0.102 0.000 1.244 31 L HN 0.697 nan 8.230 nan 0.000 0.435 32 D N -0.572 119.890 120.400 0.103 0.000 3.557 32 D HA 0.151 4.791 4.640 0.000 0.000 0.331 32 D C 0.579 176.937 176.300 0.097 0.000 1.442 32 D CA 0.269 54.346 54.000 0.127 0.000 0.971 32 D CB 1.617 42.508 40.800 0.152 0.000 1.423 32 D HN 0.266 nan 8.370 nan 0.000 0.604 33 T N -1.004 113.616 114.554 0.109 0.000 3.194 33 T HA 0.463 4.813 4.350 0.000 0.000 0.251 33 T C 0.992 175.709 174.700 0.030 0.000 1.132 33 T CA 1.009 63.144 62.100 0.059 0.000 1.028 33 T CB -0.193 68.711 68.868 0.060 0.000 0.976 33 T HN 0.801 nan 8.240 nan 0.000 0.535 34 G N 0.873 109.695 108.800 0.037 0.000 2.500 34 G HA2 0.064 4.025 3.960 0.000 0.000 0.209 34 G HA3 0.064 4.025 3.960 0.000 0.000 0.209 34 G C -1.171 173.730 174.900 0.002 0.000 1.283 34 G CA -0.537 44.574 45.100 0.018 0.000 0.960 34 G HN 0.672 nan 8.290 nan 0.000 0.528 35 I N 0.048 120.602 120.570 -0.027 0.000 2.667 35 I HA 0.203 4.374 4.170 0.000 0.000 0.288 35 I C 0.202 176.277 176.117 -0.070 0.000 1.267 35 I CA -0.561 60.713 61.300 -0.043 0.000 1.055 35 I CB 2.138 40.127 38.000 -0.020 0.000 1.294 35 I HN 0.669 nan 8.210 nan 0.000 0.429 36 Q N 5.015 124.772 119.800 -0.071 0.000 2.546 36 Q HA 0.079 4.420 4.340 0.000 0.000 0.237 36 Q C 1.114 177.091 176.000 -0.038 0.000 1.333 36 Q CA 0.173 55.938 55.803 -0.063 0.000 0.877 36 Q CB 0.641 29.356 28.738 -0.038 0.000 1.629 36 Q HN 0.873 nan 8.270 nan 0.000 0.549 37 A N 2.278 125.056 122.820 -0.071 0.000 2.186 37 A HA -0.181 4.139 4.320 0.000 0.000 0.219 37 A C 1.970 179.534 177.584 -0.034 0.000 1.159 37 A CA 1.682 53.685 52.037 -0.057 0.000 0.680 37 A CB -0.186 18.756 19.000 -0.098 0.000 0.787 37 A HN 0.744 nan 8.150 nan 0.000 0.467 38 S N -1.417 114.261 115.700 -0.038 0.000 2.528 38 S HA -0.008 4.462 4.470 0.000 0.000 0.219 38 S C 0.838 175.430 174.600 -0.013 0.000 0.985 38 S CA -0.254 57.925 58.200 -0.035 0.000 0.914 38 S CB -0.574 62.589 63.200 -0.061 0.000 0.776 38 S HN 0.615 nan 8.310 nan 0.000 0.526 39 H N 4.196 123.218 119.070 -0.081 0.000 3.094 39 H HA 0.085 4.641 4.556 0.000 0.000 0.320 39 H C -1.609 173.690 175.328 -0.048 0.000 1.000 39 H CA -0.502 55.495 56.048 -0.084 0.000 1.413 39 H CB 1.226 30.922 29.762 -0.111 0.000 1.405 39 H HN 0.179 nan 8.280 nan 0.000 0.586 40 P HA -0.055 nan 4.420 nan 0.000 0.233 40 P C 0.606 178.021 177.300 0.190 0.000 1.167 40 P CA 0.788 63.948 63.100 0.101 0.000 0.770 40 P CB 0.468 32.186 31.700 0.029 0.000 0.837 41 D N -0.827 119.799 120.400 0.378 0.000 2.363 41 D HA 0.211 4.851 4.640 0.000 0.000 0.214 41 D C 0.175 176.509 176.300 0.056 0.000 1.093 41 D CA 0.158 54.287 54.000 0.215 0.000 0.837 41 D CB -0.028 40.967 40.800 0.325 0.000 0.948 41 D HN 0.114 nan 8.370 nan 0.000 0.507 42 L N -0.101 121.148 121.223 0.043 0.000 2.371 42 L HA 0.472 4.812 4.340 0.000 0.000 0.262 42 L C -0.633 176.235 176.870 -0.003 0.000 1.006 42 L CA -1.059 53.769 54.840 -0.020 0.000 0.818 42 L CB 2.117 44.131 42.059 -0.074 0.000 1.354 42 L HN -0.296 nan 8.230 nan 0.000 0.415 43 N N 1.161 119.847 118.700 -0.022 0.000 2.690 43 N HA 0.316 5.056 4.740 0.000 0.000 0.255 43 N C -1.489 173.990 175.510 -0.052 0.000 1.195 43 N CA -0.290 52.745 53.050 -0.026 0.000 0.790 43 N CB 1.264 39.740 38.487 -0.020 0.000 1.216 43 N HN 0.237 nan 8.380 nan 0.000 0.528 44 V N 2.912 122.797 119.914 -0.048 0.000 2.455 44 V HA 0.116 4.236 4.120 0.000 0.000 0.273 44 V C 1.234 177.273 176.094 -0.092 0.000 1.045 44 V CA -0.310 61.951 62.300 -0.066 0.000 0.976 44 V CB 1.277 33.096 31.823 -0.006 0.000 0.993 44 V HN 0.457 nan 8.190 nan 0.000 0.475 45 V N 4.048 123.817 119.914 -0.242 0.000 3.354 45 V HA 0.456 4.576 4.120 0.000 0.000 0.258 45 V C 1.107 177.058 176.094 -0.237 0.000 1.159 45 V CA 1.369 63.504 62.300 -0.276 0.000 1.125 45 V CB -0.243 31.355 31.823 -0.375 0.000 0.774 45 V HN 1.100 nan 8.190 nan 0.000 0.464 46 G N -1.809 106.845 108.800 -0.243 0.000 2.336 46 G HA2 0.571 4.531 3.960 0.000 0.000 0.286 46 G HA3 0.571 4.531 3.960 0.000 0.000 0.286 46 G C -0.387 174.422 174.900 -0.151 0.000 1.269 46 G CA 0.314 45.389 45.100 -0.041 0.000 0.873 46 G HN 0.888 nan 8.290 nan 0.000 0.494 47 G N -1.742 106.813 108.800 -0.409 0.000 2.302 47 G HA2 0.703 4.663 3.960 0.000 0.000 0.264 47 G HA3 0.703 4.663 3.960 0.000 0.000 0.264 47 G C -0.538 173.650 174.900 -1.188 0.000 1.335 47 G CA 1.209 45.871 45.100 -0.730 0.000 0.982 47 G HN 2.578 nan 8.290 nan 0.000 0.473 48 A N -1.500 120.633 122.820 -1.145 0.000 2.581 48 A HA 0.997 5.317 4.320 0.000 0.000 0.290 48 A C -0.535 176.698 177.584 -0.584 0.000 1.119 48 A CA 0.616 52.130 52.037 -0.872 0.000 0.670 48 A CB 1.223 19.572 19.000 -1.085 0.000 1.280 48 A HN 2.245 nan 8.150 nan 0.000 0.425 49 S N -0.888 114.450 115.700 -0.604 0.000 2.557 49 S HA 0.718 5.188 4.470 0.000 0.000 0.291 49 S C -1.195 172.946 174.600 -0.764 0.000 1.116 49 S CA -0.364 57.566 58.200 -0.450 0.000 0.992 49 S CB 0.480 63.589 63.200 -0.152 0.000 1.028 49 S HN 0.685 nan 8.310 nan 0.000 0.484 50 F N 2.975 122.896 119.950 -0.049 0.000 2.654 50 F HA 0.398 4.925 4.527 0.000 0.000 0.303 50 F C 0.104 175.895 175.800 -0.013 0.000 1.099 50 F CA -0.213 57.771 58.000 -0.026 0.000 1.270 50 F CB 0.981 39.969 39.000 -0.021 0.000 1.024 50 F HN 0.289 nan 8.300 nan 0.000 0.548 51 V N 0.964 120.898 119.914 0.034 0.000 2.417 51 V HA 0.666 4.786 4.120 0.000 0.000 0.291 51 V C 0.338 176.427 176.094 -0.007 0.000 1.024 51 V CA -1.475 60.838 62.300 0.023 0.000 0.861 51 V CB 1.178 33.009 31.823 0.014 0.000 0.985 51 V HN 0.153 nan 8.190 nan 0.000 0.436 52 A N 3.727 126.548 122.820 0.002 0.000 2.520 52 A HA 0.524 4.845 4.320 0.000 0.000 0.245 52 A C 1.500 179.074 177.584 -0.016 0.000 1.072 52 A CA 0.674 52.707 52.037 -0.006 0.000 0.761 52 A CB -0.391 18.610 19.000 0.001 0.000 1.004 52 A HN 2.193 nan 8.150 nan 0.000 0.499 53 G N 1.722 110.508 108.800 -0.022 0.000 2.184 53 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 53 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 53 G C -0.092 174.787 174.900 -0.035 0.000 0.975 53 G CA 0.736 45.820 45.100 -0.026 0.000 0.642 53 G HN 0.942 nan 8.290 nan 0.000 0.536 54 E N 0.100 120.275 120.200 -0.040 0.000 2.234 54 E HA 0.668 5.018 4.350 0.000 0.000 0.266 54 E C 0.514 177.078 176.600 -0.060 0.000 0.877 54 E CA -0.413 55.956 56.400 -0.051 0.000 0.758 54 E CB 1.913 31.585 29.700 -0.046 0.000 1.170 54 E HN 0.575 nan 8.360 nan 0.000 0.415 58 N N 1.838 120.065 118.700 -0.788 0.000 2.295 58 N HA 0.229 4.969 4.740 0.000 0.000 0.221 58 N C -0.116 175.224 175.510 -0.284 0.000 1.129 58 N CA 0.529 53.244 53.050 -0.558 0.000 0.836 58 N CB 0.464 38.464 38.487 -0.811 0.000 1.040 58 N HN 0.390 nan 8.380 nan 0.000 0.494 59 T N -2.582 111.849 114.554 -0.205 0.000 2.900 59 T HA 0.293 4.643 4.350 0.000 0.000 0.295 59 T C -1.640 172.998 174.700 -0.104 0.000 1.044 59 T CA -0.844 61.172 62.100 -0.140 0.000 0.995 59 T CB 2.376 71.168 68.868 -0.126 0.000 1.072 59 T HN -0.004 nan 8.240 nan 0.000 0.473 60 D N 0.683 121.025 120.400 -0.097 0.000 2.542 60 D HA 0.482 5.122 4.640 0.000 0.000 0.252 60 D C 0.976 177.215 176.300 -0.102 0.000 1.222 60 D CA -0.512 53.435 54.000 -0.087 0.000 0.895 60 D CB 1.195 41.941 40.800 -0.091 0.000 1.207 60 D HN 0.782 nan 8.370 nan 0.000 0.558 61 G N 2.979 111.730 108.800 -0.080 0.000 2.985 61 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 61 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 61 G C 0.843 175.696 174.900 -0.078 0.000 1.165 61 G CA -0.299 44.754 45.100 -0.077 0.000 0.776 61 G HN 0.519 nan 8.290 nan 0.000 0.541 62 N N -0.511 118.142 118.700 -0.079 0.000 2.480 62 N HA 0.287 5.027 4.740 0.000 0.000 0.281 62 N C 1.818 177.263 175.510 -0.108 0.000 1.381 62 N CA 0.435 53.450 53.050 -0.058 0.000 0.903 62 N CB -0.113 38.368 38.487 -0.009 0.000 1.274 62 N HN 0.049 nan 8.380 nan 0.000 0.505 63 G N 0.879 109.470 108.800 -0.347 0.000 2.815 63 G HA2 -0.488 3.472 3.960 0.000 0.000 0.239 63 G HA3 -0.488 3.472 3.960 0.000 0.000 0.239 63 G C 1.097 175.965 174.900 -0.054 0.000 1.052 63 G CA 1.603 46.330 45.100 -0.623 0.000 0.774 63 G HN 0.667 nan 8.290 nan 0.000 0.645 64 H N 1.112 120.193 119.070 0.019 0.000 2.251 64 H HA -0.145 4.411 4.556 0.000 0.000 0.294 64 H C 2.901 178.278 175.328 0.082 0.000 1.078 64 H CA 2.691 58.789 56.048 0.084 0.000 1.246 64 H CB -0.791 28.997 29.762 0.043 0.000 1.358 64 H HN 0.386 nan 8.280 nan 0.000 0.488 65 G N -0.767 108.091 108.800 0.096 0.000 2.422 65 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 65 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 65 G C 1.783 176.667 174.900 -0.026 0.000 1.146 65 G CA 1.332 46.451 45.100 0.033 0.000 0.769 65 G HN 0.447 nan 8.290 nan 0.000 0.547 66 T N -0.215 114.316 114.554 -0.039 0.000 2.708 66 T HA -0.128 4.222 4.350 0.000 0.000 0.266 66 T C 2.033 176.686 174.700 -0.079 0.000 1.037 66 T CA 1.212 63.264 62.100 -0.080 0.000 1.146 66 T CB -0.425 68.374 68.868 -0.116 0.000 0.865 66 T HN 0.379 nan 8.240 nan 0.000 0.435 67 H N 0.635 119.660 119.070 -0.074 0.000 2.352 67 H HA -0.049 4.507 4.556 0.000 0.000 0.299 67 H C 2.231 177.487 175.328 -0.122 0.000 1.097 67 H CA 1.454 57.471 56.048 -0.052 0.000 1.311 67 H CB -0.227 29.557 29.762 0.036 0.000 1.377 67 H HN 0.175 nan 8.280 nan 0.000 0.504 68 V N 0.974 120.853 119.914 -0.058 0.000 2.358 68 V HA -0.202 3.918 4.120 0.000 0.000 0.246 68 V C 2.992 179.021 176.094 -0.107 0.000 1.047 68 V CA 1.398 63.642 62.300 -0.094 0.000 1.035 68 V CB -1.100 30.654 31.823 -0.115 0.000 0.658 68 V HN 0.514 nan 8.190 nan 0.000 0.452 69 A N 0.645 123.406 122.820 -0.098 0.000 1.972 69 A HA -0.079 4.241 4.320 0.000 0.000 0.219 69 A C 2.384 179.888 177.584 -0.134 0.000 1.169 69 A CA 1.879 53.862 52.037 -0.089 0.000 0.635 69 A CB -1.092 17.862 19.000 -0.076 0.000 0.810 69 A HN 0.526 nan 8.150 nan 0.000 0.446 70 G N -1.044 107.639 108.800 -0.195 0.000 2.404 70 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 70 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 70 G C 1.553 176.316 174.900 -0.228 0.000 1.174 70 G CA 1.574 46.528 45.100 -0.245 0.000 0.780 70 G HN 0.424 nan 8.290 nan 0.000 0.537 71 T N 0.860 115.259 114.554 -0.258 0.000 2.867 71 T HA -0.067 4.283 4.350 0.000 0.000 0.268 71 T C 2.538 177.088 174.700 -0.249 0.000 1.057 71 T CA 1.195 63.111 62.100 -0.307 0.000 1.136 71 T CB -0.081 68.549 68.868 -0.396 0.000 0.874 71 T HN 0.101 nan 8.240 nan 0.000 0.466 72 V N 0.758 120.574 119.914 -0.164 0.000 2.302 72 V HA 0.174 4.295 4.120 0.000 0.000 0.243 72 V C 2.076 178.126 176.094 -0.074 0.000 1.036 72 V CA 1.496 63.736 62.300 -0.099 0.000 1.020 72 V CB -0.549 31.245 31.823 -0.048 0.000 0.657 72 V HN 0.491 nan 8.190 nan 0.000 0.453 73 A N -0.700 122.074 122.820 -0.076 0.000 2.592 73 A HA 0.724 5.044 4.320 0.000 0.000 0.290 73 A C 0.752 178.299 177.584 -0.062 0.000 0.998 73 A CA 0.314 52.318 52.037 -0.054 0.000 0.983 73 A CB -0.207 18.773 19.000 -0.033 0.000 1.240 73 A HN 0.479 nan 8.150 nan 0.000 0.535 74 A N 0.903 123.673 122.820 -0.084 0.000 2.548 74 A HA 0.431 4.751 4.320 0.000 0.000 0.247 74 A C 0.633 178.197 177.584 -0.034 0.000 1.067 74 A CA 0.091 52.087 52.037 -0.069 0.000 0.757 74 A CB -0.416 18.537 19.000 -0.078 0.000 0.996 74 A HN 0.637 nan 8.150 nan 0.000 0.504 75 L N 1.492 122.706 121.223 -0.015 0.000 2.517 75 L HA -0.059 4.281 4.340 0.000 0.000 0.294 75 L C 0.711 177.580 176.870 -0.003 0.000 1.264 75 L CA 0.226 55.064 54.840 -0.003 0.000 0.839 75 L CB 0.177 42.243 42.059 0.011 0.000 1.098 75 L HN 0.688 nan 8.230 nan 0.000 0.525 76 D N 1.644 122.043 120.400 -0.002 0.000 2.428 76 D HA 0.197 4.837 4.640 0.000 0.000 0.221 76 D C -0.381 175.919 176.300 0.000 0.000 1.123 76 D CA -0.226 53.773 54.000 -0.003 0.000 0.869 76 D CB 0.298 41.096 40.800 -0.003 0.000 1.032 76 D HN 0.608 nan 8.370 nan 0.000 0.506 77 N N 0.872 119.573 118.700 0.001 0.000 3.628 77 N HA 0.211 4.951 4.740 0.000 0.000 0.321 77 N C 0.064 175.574 175.510 0.001 0.000 1.482 77 N CA -0.401 52.652 53.050 0.004 0.000 0.637 77 N CB 0.361 38.856 38.487 0.013 0.000 3.164 77 N HN -0.023 nan 8.380 nan 0.000 0.551 78 T N -1.138 113.418 114.554 0.004 0.000 3.170 78 T HA 0.385 4.735 4.350 0.000 0.000 0.288 78 T C -0.775 173.923 174.700 -0.003 0.000 0.992 78 T CA -0.001 62.099 62.100 -0.001 0.000 0.909 78 T CB -0.344 68.525 68.868 0.003 0.000 1.133 78 T HN 0.578 nan 8.240 nan 0.000 0.530 79 T N -1.054 113.498 114.554 -0.003 0.000 2.883 79 T HA 0.601 4.951 4.350 0.000 0.000 0.296 79 T C 0.824 175.489 174.700 -0.058 0.000 1.117 79 T CA 0.627 62.721 62.100 -0.010 0.000 1.006 79 T CB 1.114 70.007 68.868 0.041 0.000 1.191 79 T HN 0.383 nan 8.240 nan 0.000 0.508 80 G N 1.383 110.068 108.800 -0.191 0.000 2.629 80 G HA2 -0.233 3.727 3.960 0.000 0.000 0.313 80 G HA3 -0.233 3.727 3.960 0.000 0.000 0.313 80 G C 0.376 175.012 174.900 -0.439 0.000 1.217 80 G CA 1.179 45.924 45.100 -0.591 0.000 0.994 80 G HN 1.789 nan 8.290 nan 0.000 0.549 81 V N -2.380 117.384 119.914 -0.250 0.000 3.184 81 V HA 0.931 5.051 4.120 0.000 0.000 0.308 81 V C -0.174 175.886 176.094 -0.057 0.000 1.243 81 V CA -0.284 61.944 62.300 -0.121 0.000 1.058 81 V CB 1.691 33.438 31.823 -0.125 0.000 1.183 81 V HN 1.677 nan 8.190 nan 0.000 0.471 82 L N 0.880 122.077 121.223 -0.043 0.000 2.386 82 L HA 0.949 5.289 4.340 0.000 0.000 0.271 82 L C 0.186 177.026 176.870 -0.051 0.000 0.993 82 L CA 0.303 55.123 54.840 -0.033 0.000 0.819 82 L CB 1.393 43.443 42.059 -0.014 0.000 1.294 82 L HN 1.141 nan 8.230 nan 0.000 0.414 83 G N 2.664 111.432 108.800 -0.053 0.000 2.462 83 G HA2 0.468 4.428 3.960 0.000 0.000 0.319 83 G HA3 0.468 4.428 3.960 0.000 0.000 0.319 83 G C 0.628 175.499 174.900 -0.048 0.000 1.171 83 G CA -0.357 44.697 45.100 -0.076 0.000 0.920 83 G HN 0.563 nan 8.290 nan 0.000 0.499 84 V N 0.757 120.636 119.914 -0.059 0.000 2.392 84 V HA 0.005 4.125 4.120 0.000 0.000 0.249 84 V C 1.853 177.951 176.094 0.005 0.000 1.059 84 V CA 2.294 64.584 62.300 -0.016 0.000 1.051 84 V CB -0.505 31.306 31.823 -0.019 0.000 0.658 84 V HN 0.885 nan 8.190 nan 0.000 0.455 85 A N -0.122 122.697 122.820 -0.002 0.000 3.082 85 A HA 0.549 4.869 4.320 0.000 0.000 0.328 85 A C -1.561 176.029 177.584 0.009 0.000 1.089 85 A CA -0.853 51.194 52.037 0.018 0.000 0.802 85 A CB 0.501 19.518 19.000 0.029 0.000 1.138 85 A HN 0.276 nan 8.150 nan 0.000 0.474 86 P HA -0.057 nan 4.420 nan 0.000 0.228 86 P C 0.831 178.135 177.300 0.006 0.000 1.151 86 P CA 1.120 64.219 63.100 -0.002 0.000 0.770 86 P CB 0.381 32.078 31.700 -0.004 0.000 0.786 87 S N -0.858 114.853 115.700 0.018 0.000 2.572 87 S HA 0.130 4.600 4.470 0.000 0.000 0.228 87 S C 0.794 175.412 174.600 0.031 0.000 0.963 87 S CA -0.372 57.841 58.200 0.022 0.000 0.939 87 S CB -0.124 63.092 63.200 0.027 0.000 0.804 87 S HN -0.068 nan 8.310 nan 0.000 0.480 88 V N 2.296 122.229 119.914 0.032 0.000 3.096 88 V HA 0.108 4.228 4.120 0.000 0.000 0.306 88 V C 0.458 176.579 176.094 0.046 0.000 1.088 88 V CA 0.249 62.578 62.300 0.048 0.000 1.129 88 V CB 1.430 33.281 31.823 0.047 0.000 1.014 88 V HN 0.268 nan 8.190 nan 0.000 0.486 89 S N 4.551 120.301 115.700 0.084 0.000 2.399 89 S HA 0.377 4.847 4.470 0.000 0.000 0.301 89 S C -0.461 174.196 174.600 0.094 0.000 1.093 89 S CA -0.287 57.965 58.200 0.087 0.000 1.077 89 S CB 0.389 63.719 63.200 0.217 0.000 0.980 89 S HN 0.465 nan 8.310 nan 0.000 0.494 90 L N 5.334 126.512 121.223 -0.076 0.000 2.276 90 L HA 0.519 4.859 4.340 0.000 0.000 0.286 90 L C -1.500 175.208 176.870 -0.270 0.000 1.061 90 L CA -0.178 54.630 54.840 -0.053 0.000 0.807 90 L CB 0.214 42.245 42.059 -0.047 0.000 1.177 90 L HN 0.498 nan 8.230 nan 0.000 0.429 91 Y N 3.805 124.156 120.300 0.085 0.000 2.364 91 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 91 Y C 0.217 176.141 175.900 0.040 0.000 0.975 91 Y CA -0.856 57.293 58.100 0.083 0.000 1.089 91 Y CB 1.866 40.431 38.460 0.175 0.000 1.192 91 Y HN 0.685 nan 8.280 nan 0.000 0.454 92 A N 3.168 126.060 122.820 0.119 0.000 2.249 92 A HA 0.700 5.020 4.320 0.000 0.000 0.314 92 A C -1.158 176.421 177.584 -0.009 0.000 1.290 92 A CA -0.604 51.495 52.037 0.104 0.000 0.893 92 A CB 0.166 19.280 19.000 0.190 0.000 1.165 92 A HN 0.536 nan 8.150 nan 0.000 0.530 93 V N 3.850 123.751 119.914 -0.022 0.000 2.326 93 V HA 0.254 4.374 4.120 0.000 0.000 0.281 93 V C 0.283 176.392 176.094 0.025 0.000 1.015 93 V CA -0.603 61.638 62.300 -0.099 0.000 0.823 93 V CB 1.194 32.957 31.823 -0.100 0.000 1.009 93 V HN 0.893 nan 8.190 nan 0.000 0.436 94 K N 3.841 124.254 120.400 0.023 0.000 2.292 94 K HA 0.340 4.660 4.320 0.000 0.000 0.290 94 K C 0.633 177.297 176.600 0.106 0.000 1.083 94 K CA -0.133 56.185 56.287 0.052 0.000 0.918 94 K CB 0.983 33.494 32.500 0.020 0.000 1.089 94 K HN 0.644 nan 8.250 nan 0.000 0.473 95 V N 2.588 122.568 119.914 0.111 0.000 3.604 95 V HA 0.310 4.430 4.120 0.000 0.000 0.277 95 V C -0.092 176.043 176.094 0.069 0.000 1.399 95 V CA -0.292 62.084 62.300 0.126 0.000 1.034 95 V CB -0.142 31.748 31.823 0.111 0.000 0.824 95 V HN 0.457 nan 8.190 nan 0.000 0.439 96 L N 2.804 124.056 121.223 0.049 0.000 2.346 96 L HA 0.594 4.935 4.340 0.000 0.000 0.274 96 L C -0.122 176.753 176.870 0.007 0.000 1.007 96 L CA -0.758 54.091 54.840 0.016 0.000 0.818 96 L CB 1.837 43.898 42.059 0.004 0.000 1.284 96 L HN 0.378 nan 8.230 nan 0.000 0.424 97 N N -0.231 118.463 118.700 -0.010 0.000 2.379 97 N HA 0.071 4.811 4.740 0.000 0.000 0.260 97 N C 0.693 176.190 175.510 -0.023 0.000 1.254 97 N CA -0.427 52.613 53.050 -0.016 0.000 0.958 97 N CB 0.668 39.143 38.487 -0.020 0.000 1.208 97 N HN 0.490 nan 8.380 nan 0.000 0.532 98 S N -0.981 114.703 115.700 -0.025 0.000 2.402 98 S HA -0.128 4.342 4.470 0.000 0.000 0.233 98 S C 1.177 175.760 174.600 -0.029 0.000 1.030 98 S CA 1.423 59.606 58.200 -0.028 0.000 1.003 98 S CB -0.516 62.666 63.200 -0.030 0.000 0.813 98 S HN 0.647 nan 8.310 nan 0.000 0.477 99 S N -0.625 115.055 115.700 -0.033 0.000 2.575 99 S HA 0.366 4.836 4.470 0.000 0.000 0.215 99 S C 1.342 175.909 174.600 -0.054 0.000 0.966 99 S CA 0.501 58.679 58.200 -0.037 0.000 0.911 99 S CB 0.565 63.744 63.200 -0.035 0.000 0.780 99 S HN 0.750 nan 8.310 nan 0.000 0.514 100 G N 1.836 110.599 108.800 -0.062 0.000 2.157 100 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 100 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 100 G C 0.186 175.031 174.900 -0.091 0.000 0.982 100 G CA 0.337 45.377 45.100 -0.099 0.000 0.650 100 G HN 0.773 nan 8.290 nan 0.000 0.527 101 S N -0.733 114.927 115.700 -0.066 0.000 2.664 101 S HA 0.947 5.417 4.470 0.000 0.000 0.304 101 S C 0.173 174.739 174.600 -0.056 0.000 1.099 101 S CA 0.670 58.829 58.200 -0.068 0.000 1.003 101 S CB 2.388 65.545 63.200 -0.072 0.000 1.092 101 S HN 1.892 nan 8.310 nan 0.000 0.525 102 G N 0.708 109.463 108.800 -0.074 0.000 2.677 102 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 102 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 102 G C -0.916 173.909 174.900 -0.126 0.000 1.435 102 G CA -0.404 44.659 45.100 -0.062 0.000 0.826 102 G HN 1.256 nan 8.290 nan 0.000 0.491 103 S N -0.638 115.004 115.700 -0.096 0.000 2.646 103 S HA 0.429 4.899 4.470 0.000 0.000 0.276 103 S C 0.725 175.263 174.600 -0.104 0.000 1.222 103 S CA -0.585 57.528 58.200 -0.145 0.000 1.014 103 S CB 1.229 64.393 63.200 -0.061 0.000 0.991 103 S HN 0.463 nan 8.310 nan 0.000 0.533 104 Y N 1.563 121.869 120.300 0.011 0.000 2.128 104 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 104 Y C 3.193 179.090 175.900 -0.005 0.000 1.154 104 Y CA 1.539 59.644 58.100 0.008 0.000 1.149 104 Y CB -1.213 37.250 38.460 0.005 0.000 0.976 104 Y HN 0.874 nan 8.280 nan 0.000 0.505 105 S N -0.167 115.615 115.700 0.137 0.000 2.374 105 S HA -0.184 4.287 4.470 0.000 0.000 0.227 105 S C 2.415 177.025 174.600 0.018 0.000 1.037 105 S CA 1.677 59.915 58.200 0.063 0.000 1.024 105 S CB -1.004 62.230 63.200 0.057 0.000 0.861 105 S HN 0.527 nan 8.310 nan 0.000 0.456 106 G N 1.402 110.222 108.800 0.033 0.000 2.402 106 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 106 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 106 G C 1.488 176.372 174.900 -0.028 0.000 1.162 106 G CA 0.842 45.968 45.100 0.044 0.000 0.777 106 G HN 0.580 nan 8.290 nan 0.000 0.539 107 I N 1.066 121.648 120.570 0.021 0.000 2.127 107 I HA -0.193 3.977 4.170 0.000 0.000 0.241 107 I C 2.964 179.073 176.117 -0.012 0.000 1.075 107 I CA 1.514 62.837 61.300 0.038 0.000 1.334 107 I CB -0.592 37.479 38.000 0.117 0.000 1.040 107 I HN 0.180 nan 8.210 nan 0.000 0.405 108 V N -1.319 118.592 119.914 -0.005 0.000 2.626 108 V HA -0.185 3.935 4.120 0.000 0.000 0.252 108 V C 2.351 178.360 176.094 -0.141 0.000 1.067 108 V CA 2.143 64.419 62.300 -0.040 0.000 1.081 108 V CB -0.176 31.641 31.823 -0.010 0.000 0.686 108 V HN 0.312 nan 8.190 nan 0.000 0.468 109 S N 1.131 116.661 115.700 -0.282 0.000 2.355 109 S HA 0.008 4.478 4.470 0.000 0.000 0.222 109 S C 1.974 176.099 174.600 -0.792 0.000 1.031 109 S CA 1.516 59.350 58.200 -0.608 0.000 0.993 109 S CB -0.893 61.752 63.200 -0.924 0.000 0.859 109 S HN 0.847 nan 8.310 nan 0.000 0.453 110 G N 1.576 109.983 108.800 -0.654 0.000 2.418 110 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 110 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 110 G C 1.346 176.254 174.900 0.013 0.000 1.158 110 G CA 0.662 45.618 45.100 -0.240 0.000 0.771 110 G HN 0.469 nan 8.290 nan 0.000 0.545 111 I N 0.506 121.067 120.570 -0.015 0.000 2.142 111 I HA -0.167 4.003 4.170 0.000 0.000 0.240 111 I C 2.784 178.928 176.117 0.046 0.000 1.078 111 I CA 1.368 62.691 61.300 0.039 0.000 1.343 111 I CB -0.289 37.723 38.000 0.020 0.000 1.046 111 I HN 0.235 nan 8.210 nan 0.000 0.405 112 E N -0.301 119.897 120.200 -0.004 0.000 2.118 112 E HA -0.291 4.059 4.350 0.000 0.000 0.195 112 E C 1.923 178.554 176.600 0.052 0.000 0.992 112 E CA 1.609 58.008 56.400 -0.002 0.000 0.804 112 E CB -0.225 29.453 29.700 -0.035 0.000 0.741 112 E HN 0.604 nan 8.360 nan 0.000 0.458 113 W N 1.109 122.362 121.300 -0.079 0.000 2.436 113 W HA -0.085 4.575 4.660 0.000 0.000 0.284 113 W C 2.263 178.770 176.519 -0.019 0.000 1.225 113 W CA 1.593 58.941 57.345 0.004 0.000 1.271 113 W CB 0.019 29.567 29.460 0.147 0.000 1.114 113 W HN 0.001 nan 8.180 nan 0.000 0.559 114 A N -0.150 122.878 122.820 0.347 0.000 1.872 114 A HA -0.112 4.208 4.320 0.000 0.000 0.214 114 A C 1.889 179.436 177.584 -0.062 0.000 1.187 114 A CA 2.151 54.301 52.037 0.189 0.000 0.614 114 A CB -1.330 17.813 19.000 0.237 0.000 0.826 114 A HN 0.264 nan 8.150 nan 0.000 0.442 115 T N -0.324 114.213 114.554 -0.030 0.000 2.607 115 T HA -0.184 4.166 4.350 0.000 0.000 0.267 115 T C 2.024 176.639 174.700 -0.141 0.000 1.049 115 T CA 2.103 64.163 62.100 -0.067 0.000 1.162 115 T CB -0.873 67.972 68.868 -0.037 0.000 0.863 115 T HN 0.464 nan 8.240 nan 0.000 0.424 116 T N 2.047 116.496 114.554 -0.175 0.000 2.699 116 T HA -0.117 4.233 4.350 0.000 0.000 0.268 116 T C 1.621 176.108 174.700 -0.355 0.000 1.036 116 T CA 1.085 63.043 62.100 -0.237 0.000 1.147 116 T CB -0.437 68.290 68.868 -0.234 0.000 0.862 116 T HN 0.424 nan 8.240 nan 0.000 0.446 117 N N 0.065 118.424 118.700 -0.569 0.000 2.370 117 N HA 0.150 4.890 4.740 0.000 0.000 0.198 117 N C 1.195 176.430 175.510 -0.458 0.000 1.156 117 N CA 0.591 53.232 53.050 -0.682 0.000 0.839 117 N CB 0.531 38.251 38.487 -1.279 0.000 0.989 117 N HN 0.525 nan 8.380 nan 0.000 0.468 118 G N 1.171 109.786 108.800 -0.308 0.000 2.143 118 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 118 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 118 G C 0.341 175.138 174.900 -0.172 0.000 0.981 118 G CA -0.211 44.767 45.100 -0.203 0.000 0.665 118 G HN 0.142 nan 8.290 nan 0.000 0.528 119 M N 0.769 120.253 119.600 -0.192 0.000 2.245 119 M HA 0.124 4.604 4.480 0.000 0.000 0.335 119 M C 1.122 177.403 176.300 -0.033 0.000 1.155 119 M CA 0.538 55.778 55.300 -0.100 0.000 1.055 119 M CB 0.049 32.630 32.600 -0.031 0.000 1.670 119 M HN 0.123 nan 8.290 nan 0.000 0.447 120 D N 1.283 121.686 120.400 0.005 0.000 2.277 120 D HA 0.120 4.760 4.640 0.000 0.000 0.209 120 D C 0.118 176.448 176.300 0.048 0.000 0.970 120 D CA 0.918 54.932 54.000 0.023 0.000 0.874 120 D CB 0.694 41.512 40.800 0.030 0.000 0.982 120 D HN 0.340 nan 8.370 nan 0.000 0.504 121 V N 1.207 121.160 119.914 0.064 0.000 2.789 121 V HA 0.456 4.576 4.120 0.000 0.000 0.311 121 V C -0.385 175.763 176.094 0.091 0.000 1.073 121 V CA -0.793 61.554 62.300 0.079 0.000 0.921 121 V CB 2.928 34.798 31.823 0.077 0.000 1.009 121 V HN -0.142 nan 8.190 nan 0.000 0.426 122 I N 2.985 123.610 120.570 0.092 0.000 2.439 122 I HA 0.395 4.565 4.170 0.000 0.000 0.285 122 I C -0.560 175.610 176.117 0.089 0.000 1.021 122 I CA -0.300 61.060 61.300 0.099 0.000 1.091 122 I CB 1.838 39.897 38.000 0.099 0.000 1.242 122 I HN 0.701 nan 8.210 nan 0.000 0.439 123 N N 7.508 126.263 118.700 0.090 0.000 2.422 123 N HA 0.539 5.279 4.740 0.000 0.000 0.266 123 N C -1.177 174.386 175.510 0.089 0.000 1.007 123 N CA -0.289 52.809 53.050 0.081 0.000 0.941 123 N CB 0.868 39.396 38.487 0.068 0.000 1.115 123 N HN 0.437 nan 8.380 nan 0.000 0.492 124 M N 2.182 121.836 119.600 0.089 0.000 2.006 124 M HA 0.253 4.733 4.480 0.000 0.000 0.314 124 M C -0.704 175.659 176.300 0.106 0.000 0.926 124 M CA -0.519 54.841 55.300 0.100 0.000 0.906 124 M CB 1.388 34.049 32.600 0.101 0.000 1.422 124 M HN 0.324 nan 8.290 nan 0.000 0.397 125 S N 5.322 121.101 115.700 0.132 0.000 2.473 125 S HA 0.658 5.128 4.470 0.000 0.000 0.312 125 S C -0.677 174.044 174.600 0.202 0.000 1.087 125 S CA -0.625 57.679 58.200 0.173 0.000 1.077 125 S CB -0.394 62.926 63.200 0.200 0.000 1.065 125 S HN 0.623 nan 8.310 nan 0.000 0.510 126 L N 0.145 121.440 121.223 0.120 0.000 5.509 126 L HA 0.578 4.918 4.340 0.000 0.000 0.238 126 L C -0.728 176.185 176.870 0.072 0.000 1.157 126 L CA -0.427 54.457 54.840 0.073 0.000 0.823 126 L CB -0.552 41.548 42.059 0.068 0.000 1.529 126 L HN 0.495 nan 8.230 nan 0.000 0.295 127 G N 0.359 109.194 108.800 0.059 0.000 2.727 127 G HA2 1.065 5.025 3.960 0.000 0.000 0.289 127 G HA3 1.065 5.025 3.960 0.000 0.000 0.289 127 G C -0.686 174.275 174.900 0.102 0.000 1.418 127 G CA -0.519 44.625 45.100 0.073 0.000 0.818 127 G HN 1.701 nan 8.290 nan 0.000 0.486 128 G N -2.123 106.766 108.800 0.150 0.000 2.702 128 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 128 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 128 G C 0.368 175.416 174.900 0.246 0.000 1.463 128 G CA 0.521 45.739 45.100 0.197 0.000 0.890 128 G HN 1.442 nan 8.290 nan 0.000 0.534 129 A N 0.282 123.217 122.820 0.191 0.000 2.066 129 A HA 0.452 4.772 4.320 0.000 0.000 0.218 129 A C 1.615 179.324 177.584 0.208 0.000 1.157 129 A CA 1.770 53.919 52.037 0.186 0.000 0.670 129 A CB -0.287 18.774 19.000 0.102 0.000 0.804 129 A HN 1.957 nan 8.150 nan 0.000 0.453 130 S N -1.639 114.119 115.700 0.096 0.000 2.526 130 S HA 0.687 5.157 4.470 0.000 0.000 0.293 130 S C 0.178 174.453 174.600 -0.542 0.000 1.092 130 S CA -0.090 57.956 58.200 -0.256 0.000 0.980 130 S CB 1.599 64.744 63.200 -0.091 0.000 1.048 130 S HN 0.634 nan 8.310 nan 0.000 0.483 131 G N 1.197 109.293 108.800 -1.174 0.000 2.606 131 G HA2 0.764 4.724 3.960 0.000 0.000 0.262 131 G HA3 0.764 4.724 3.960 0.000 0.000 0.262 131 G C -0.318 174.215 174.900 -0.612 0.000 1.394 131 G CA -0.316 44.313 45.100 -0.785 0.000 1.044 131 G HN 1.648 nan 8.290 nan 0.000 0.553 132 S N -3.249 112.219 115.700 -0.387 0.000 2.688 132 S HA 0.496 4.966 4.470 0.000 0.000 0.275 132 S C 0.937 175.435 174.600 -0.171 0.000 1.175 132 S CA 0.413 58.426 58.200 -0.312 0.000 0.818 132 S CB 1.146 64.119 63.200 -0.378 0.000 1.157 132 S HN 1.032 nan 8.310 nan 0.000 0.482 133 T N -1.602 112.870 114.554 -0.138 0.000 2.857 133 T HA 0.110 4.460 4.350 0.000 0.000 0.266 133 T C 1.988 176.610 174.700 -0.129 0.000 1.048 133 T CA 1.069 63.101 62.100 -0.114 0.000 1.139 133 T CB -0.928 67.893 68.868 -0.079 0.000 0.874 133 T HN 0.983 nan 8.240 nan 0.000 0.455 134 A N 1.777 124.527 122.820 -0.117 0.000 1.898 134 A HA 0.132 4.452 4.320 0.000 0.000 0.216 134 A C 2.532 180.048 177.584 -0.113 0.000 1.181 134 A CA 1.435 53.415 52.037 -0.095 0.000 0.620 134 A CB -0.734 18.229 19.000 -0.062 0.000 0.819 134 A HN 0.422 nan 8.150 nan 0.000 0.442 135 M N -0.703 118.816 119.600 -0.134 0.000 2.086 135 M HA -0.133 4.347 4.480 0.000 0.000 0.261 135 M C 2.273 178.408 176.300 -0.275 0.000 1.067 135 M CA 1.725 56.958 55.300 -0.112 0.000 1.116 135 M CB -0.616 31.964 32.600 -0.033 0.000 1.348 135 M HN 0.461 nan 8.290 nan 0.000 0.407 136 K N 0.172 120.267 120.400 -0.509 0.000 2.103 136 K HA -0.208 4.112 4.320 0.000 0.000 0.207 136 K C 1.851 178.209 176.600 -0.403 0.000 1.048 136 K CA 1.464 57.237 56.287 -0.856 0.000 0.930 136 K CB 0.035 32.092 32.500 -0.738 0.000 0.716 136 K HN 0.493 nan 8.250 nan 0.000 0.444 137 Q N -0.332 119.324 119.800 -0.241 0.000 2.016 137 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 137 Q C 2.197 178.136 176.000 -0.103 0.000 0.978 137 Q CA 1.305 57.025 55.803 -0.139 0.000 0.833 137 Q CB -0.214 28.464 28.738 -0.100 0.000 0.895 137 Q HN 0.335 nan 8.270 nan 0.000 0.427 138 A N 0.702 123.465 122.820 -0.094 0.000 1.884 138 A HA -0.213 4.107 4.320 0.000 0.000 0.219 138 A C 2.379 179.942 177.584 -0.034 0.000 1.197 138 A CA 1.880 53.885 52.037 -0.054 0.000 0.637 138 A CB -1.070 17.905 19.000 -0.042 0.000 0.827 138 A HN 0.240 nan 8.150 nan 0.000 0.450 139 V N 0.197 120.079 119.914 -0.054 0.000 2.307 139 V HA -0.218 3.902 4.120 0.000 0.000 0.245 139 V C 2.233 178.339 176.094 0.020 0.000 1.045 139 V CA 2.468 64.759 62.300 -0.015 0.000 1.024 139 V CB -0.777 31.026 31.823 -0.033 0.000 0.651 139 V HN 0.548 nan 8.190 nan 0.000 0.449 140 D N -0.291 120.094 120.400 -0.026 0.000 2.097 140 D HA -0.160 4.480 4.640 0.000 0.000 0.195 140 D C 2.086 178.429 176.300 0.071 0.000 0.989 140 D CA 1.455 55.475 54.000 0.034 0.000 0.827 140 D CB -0.422 40.358 40.800 -0.033 0.000 0.966 140 D HN 0.460 nan 8.370 nan 0.000 0.456 141 N N -0.178 118.532 118.700 0.017 0.000 2.084 141 N HA -0.132 4.608 4.740 0.000 0.000 0.190 141 N C 1.747 177.266 175.510 0.016 0.000 1.030 141 N CA 0.985 54.037 53.050 0.004 0.000 0.849 141 N CB 0.092 38.568 38.487 -0.019 0.000 1.012 141 N HN 0.065 nan 8.380 nan 0.000 0.423 142 A N 0.618 123.459 122.820 0.035 0.000 1.865 142 A HA -0.219 4.101 4.320 0.000 0.000 0.217 142 A C 2.036 179.675 177.584 0.092 0.000 1.191 142 A CA 1.244 53.310 52.037 0.049 0.000 0.623 142 A CB -1.125 17.913 19.000 0.062 0.000 0.826 142 A HN 0.512 nan 8.150 nan 0.000 0.444 143 Y N 0.639 120.932 120.300 -0.011 0.000 2.181 143 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 143 Y C 2.690 178.585 175.900 -0.010 0.000 1.146 143 Y CA 1.084 59.181 58.100 -0.004 0.000 1.164 143 Y CB -0.695 37.766 38.460 0.002 0.000 0.982 143 Y HN 0.304 nan 8.280 nan 0.000 0.515 144 A N 0.315 123.101 122.820 -0.056 0.000 1.969 144 A HA -0.174 4.146 4.320 0.000 0.000 0.218 144 A C 2.210 179.722 177.584 -0.120 0.000 1.169 144 A CA 1.561 53.522 52.037 -0.127 0.000 0.635 144 A CB -0.697 18.277 19.000 -0.044 0.000 0.810 144 A HN 0.506 nan 8.150 nan 0.000 0.445 145 R N -0.628 119.827 120.500 -0.076 0.000 2.319 145 R HA 0.252 4.592 4.340 0.000 0.000 0.204 145 R C 0.984 177.239 176.300 -0.075 0.000 0.954 145 R CA 1.000 57.060 56.100 -0.066 0.000 1.066 145 R CB -0.572 29.701 30.300 -0.046 0.000 0.991 145 R HN 0.714 nan 8.270 nan 0.000 0.486 146 G N 0.037 108.771 108.800 -0.110 0.000 2.131 146 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 146 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 146 G C -0.261 174.613 174.900 -0.043 0.000 0.990 146 G CA 0.055 45.093 45.100 -0.104 0.000 0.671 146 G HN 0.187 nan 8.290 nan 0.000 0.521 147 V N 0.703 120.621 119.914 0.006 0.000 2.481 147 V HA 0.594 4.714 4.120 0.000 0.000 0.286 147 V C 0.883 177.078 176.094 0.168 0.000 1.042 147 V CA -0.878 61.463 62.300 0.068 0.000 0.928 147 V CB 1.905 33.767 31.823 0.065 0.000 0.986 147 V HN 0.290 nan 8.190 nan 0.000 0.462 148 V N 5.222 125.225 119.914 0.148 0.000 2.385 148 V HA 0.306 4.426 4.120 0.000 0.000 0.269 148 V C 0.018 176.192 176.094 0.133 0.000 1.043 148 V CA -0.365 62.044 62.300 0.181 0.000 0.906 148 V CB 1.231 33.129 31.823 0.124 0.000 0.995 148 V HN 0.622 nan 8.190 nan 0.000 0.467 149 V N 6.164 126.147 119.914 0.115 0.000 2.384 149 V HA 0.494 4.614 4.120 0.000 0.000 0.287 149 V C -0.125 175.985 176.094 0.027 0.000 1.020 149 V CA -0.488 61.851 62.300 0.065 0.000 0.850 149 V CB 1.722 33.580 31.823 0.058 0.000 0.987 149 V HN 0.637 nan 8.190 nan 0.000 0.436 150 V N 3.444 123.385 119.914 0.045 0.000 2.555 150 V HA 0.959 5.079 4.120 0.000 0.000 0.302 150 V C 0.156 176.278 176.094 0.047 0.000 1.038 150 V CA -0.494 61.829 62.300 0.038 0.000 0.887 150 V CB 1.570 33.423 31.823 0.051 0.000 0.991 150 V HN 1.020 nan 8.190 nan 0.000 0.434 151 A N 2.930 125.770 122.820 0.034 0.000 2.539 151 A HA 0.942 5.262 4.320 0.000 0.000 0.296 151 A C -0.156 177.448 177.584 0.034 0.000 1.073 151 A CA -0.348 51.714 52.037 0.043 0.000 0.700 151 A CB 1.638 20.661 19.000 0.038 0.000 1.296 151 A HN 1.565 nan 8.150 nan 0.000 0.405 152 A N 0.586 123.438 122.820 0.054 0.000 2.488 152 A HA 0.522 4.842 4.320 0.000 0.000 0.249 152 A C 1.349 178.942 177.584 0.014 0.000 1.083 152 A CA 0.390 52.459 52.037 0.055 0.000 0.768 152 A CB -0.037 19.017 19.000 0.090 0.000 1.017 152 A HN 2.153 nan 8.150 nan 0.000 0.496 153 A N 2.365 125.182 122.820 -0.004 0.000 1.969 153 A HA 0.444 4.764 4.320 0.000 0.000 0.218 153 A C 1.427 178.981 177.584 -0.051 0.000 1.169 153 A CA 1.670 53.674 52.037 -0.056 0.000 0.635 153 A CB -0.695 18.261 19.000 -0.074 0.000 0.810 153 A HN 2.767 nan 8.150 nan 0.000 0.445 154 G N -2.039 106.763 108.800 0.003 0.000 2.375 154 G HA2 0.141 4.101 3.960 0.000 0.000 0.663 154 G HA3 0.141 4.101 3.960 0.000 0.000 0.663 154 G C -0.955 173.987 174.900 0.070 0.000 1.391 154 G CA -0.274 44.837 45.100 0.018 0.000 0.949 154 G HN 0.140 nan 8.290 nan 0.000 0.646 155 N N 0.106 118.858 118.700 0.087 0.000 2.467 155 N HA 0.299 5.039 4.740 0.000 0.000 0.278 155 N C 1.025 176.600 175.510 0.109 0.000 1.306 155 N CA 0.153 53.296 53.050 0.156 0.000 0.905 155 N CB 1.236 39.783 38.487 0.099 0.000 1.236 155 N HN 0.343 nan 8.380 nan 0.000 0.509 156 S N -0.413 115.326 115.700 0.064 0.000 2.605 156 S HA 0.275 4.745 4.470 0.000 0.000 0.217 156 S C 1.253 175.879 174.600 0.043 0.000 0.958 156 S CA 0.105 58.330 58.200 0.041 0.000 0.919 156 S CB 0.078 63.286 63.200 0.013 0.000 0.780 156 S HN 0.667 nan 8.310 nan 0.000 0.507 157 G N 2.937 111.770 108.800 0.055 0.000 2.598 157 G HA2 -0.283 3.677 3.960 0.000 0.000 0.269 157 G HA3 -0.283 3.677 3.960 0.000 0.000 0.269 157 G C -0.437 174.484 174.900 0.035 0.000 1.289 157 G CA 0.062 45.188 45.100 0.045 0.000 0.926 157 G HN 0.652 nan 8.290 nan 0.000 0.567 158 N N -1.257 117.488 118.700 0.075 0.000 2.240 158 N HA 0.645 5.385 4.740 0.000 0.000 0.302 158 N C -0.939 174.645 175.510 0.124 0.000 1.106 158 N CA -0.078 53.050 53.050 0.130 0.000 0.778 158 N CB 2.327 40.976 38.487 0.270 0.000 1.431 158 N HN 1.413 nan 8.380 nan 0.000 0.479 159 S N -0.167 115.613 115.700 0.134 0.000 2.511 159 S HA 0.563 5.033 4.470 0.000 0.000 0.233 159 S C 0.549 175.206 174.600 0.095 0.000 1.104 159 S CA -0.146 58.112 58.200 0.097 0.000 1.129 159 S CB 0.559 63.798 63.200 0.066 0.000 1.159 159 S HN 1.325 nan 8.310 nan 0.000 0.451 160 G N 2.782 111.634 108.800 0.087 0.000 2.574 160 G HA2 -0.292 3.668 3.960 0.000 0.000 0.286 160 G HA3 -0.292 3.668 3.960 0.000 0.000 0.286 160 G C 0.701 175.607 174.900 0.009 0.000 1.212 160 G CA 0.169 45.292 45.100 0.040 0.000 0.979 160 G HN 1.362 nan 8.290 nan 0.000 0.557 161 S N 1.153 116.829 115.700 -0.040 0.000 2.679 161 S HA 0.398 4.868 4.470 0.000 0.000 0.233 161 S C 0.895 175.566 174.600 0.118 0.000 0.951 161 S CA 0.991 59.113 58.200 -0.130 0.000 0.973 161 S CB -0.428 62.659 63.200 -0.189 0.000 0.778 161 S HN 0.814 nan 8.310 nan 0.000 0.477 162 T N 3.209 117.863 114.554 0.166 0.000 2.888 162 T HA 0.070 4.420 4.350 0.000 0.000 0.301 162 T C 0.127 174.943 174.700 0.193 0.000 1.001 162 T CA -0.202 61.989 62.100 0.152 0.000 1.147 162 T CB 0.262 69.185 68.868 0.092 0.000 0.931 162 T HN 0.200 nan 8.240 nan 0.000 0.541 163 N N 2.402 121.156 118.700 0.090 0.000 2.430 163 N HA 0.062 4.802 4.740 0.000 0.000 0.265 163 N C 0.843 176.304 175.510 -0.081 0.000 1.100 163 N CA -0.095 52.920 53.050 -0.058 0.000 0.961 163 N CB 1.008 39.467 38.487 -0.046 0.000 1.075 163 N HN 0.770 nan 8.380 nan 0.000 0.478 164 T N 0.834 115.301 114.554 -0.144 0.000 3.132 164 T HA 0.322 4.672 4.350 0.000 0.000 0.274 164 T C 0.955 175.578 174.700 -0.129 0.000 1.011 164 T CA -0.319 61.722 62.100 -0.099 0.000 0.899 164 T CB -0.385 68.447 68.868 -0.061 0.000 1.089 164 T HN 0.337 nan 8.240 nan 0.000 0.543 165 I N 2.563 123.018 120.570 -0.192 0.000 2.556 165 I HA 0.448 4.618 4.170 0.000 0.000 0.284 165 I C 1.359 177.321 176.117 -0.258 0.000 1.114 165 I CA -0.276 60.890 61.300 -0.223 0.000 1.418 165 I CB 0.705 38.542 38.000 -0.271 0.000 1.394 165 I HN 0.339 nan 8.210 nan 0.000 0.552 166 G N 5.068 113.735 108.800 -0.222 0.000 2.537 166 G HA2 0.414 4.374 3.960 0.000 0.000 0.297 166 G HA3 0.414 4.374 3.960 0.000 0.000 0.297 166 G C -1.359 173.299 174.900 -0.403 0.000 1.310 166 G CA -0.335 44.650 45.100 -0.192 0.000 1.027 166 G HN 0.404 nan 8.290 nan 0.000 0.505 167 Y N -0.140 120.096 120.300 -0.107 0.000 2.360 167 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 167 Y C -1.309 174.584 175.900 -0.011 0.000 1.039 167 Y CA -2.078 55.924 58.100 -0.164 0.000 1.109 167 Y CB 2.716 41.063 38.460 -0.188 0.000 1.201 167 Y HN 0.316 nan 8.280 nan 0.000 0.458 168 P HA 0.100 nan 4.420 nan 0.000 0.257 168 P C 0.639 177.899 177.300 -0.066 0.000 1.325 168 P CA 0.533 63.693 63.100 0.101 0.000 0.850 168 P CB 0.275 32.158 31.700 0.305 0.000 1.324 169 A N 1.301 124.029 122.820 -0.153 0.000 1.933 169 A HA -0.184 4.136 4.320 0.000 0.000 0.218 169 A C 2.359 179.784 177.584 -0.265 0.000 1.175 169 A CA 1.591 53.529 52.037 -0.164 0.000 0.628 169 A CB -1.090 17.826 19.000 -0.141 0.000 0.814 169 A HN 0.135 nan 8.150 nan 0.000 0.444 170 K N -1.379 118.715 120.400 -0.510 0.000 2.152 170 K HA -0.158 4.162 4.320 0.000 0.000 0.206 170 K C -0.409 175.966 176.600 -0.375 0.000 1.048 170 K CA 0.694 56.631 56.287 -0.583 0.000 0.933 170 K CB -0.303 31.529 32.500 -1.114 0.000 0.721 170 K HN 0.469 nan 8.250 nan 0.000 0.447 171 Y N 2.105 122.325 120.300 -0.133 0.000 2.717 171 Y HA -0.086 4.464 4.550 0.000 0.000 0.330 171 Y C 1.051 176.896 175.900 -0.091 0.000 1.217 171 Y CA -0.039 58.032 58.100 -0.048 0.000 1.506 171 Y CB 0.287 38.748 38.460 0.002 0.000 1.268 171 Y HN 0.275 nan 8.280 nan 0.000 0.561 172 D N -1.421 119.036 120.400 0.094 0.000 2.378 172 D HA -0.144 4.496 4.640 0.000 0.000 0.222 172 D C 1.294 177.536 176.300 -0.097 0.000 0.980 172 D CA 1.124 55.119 54.000 -0.008 0.000 0.907 172 D CB -0.349 40.454 40.800 0.006 0.000 0.899 172 D HN 0.387 nan 8.370 nan 0.000 0.527 173 S N -0.858 114.777 115.700 -0.108 0.000 2.558 173 S HA 0.164 4.634 4.470 0.000 0.000 0.217 173 S C 0.631 174.927 174.600 -0.507 0.000 0.975 173 S CA -0.492 57.463 58.200 -0.409 0.000 0.912 173 S CB -0.043 63.065 63.200 -0.153 0.000 0.776 173 S HN 0.096 nan 8.310 nan 0.000 0.526 174 V N 2.380 122.167 119.914 -0.211 0.000 2.581 174 V HA 0.449 4.569 4.120 0.000 0.000 0.303 174 V C -0.151 175.871 176.094 -0.120 0.000 1.041 174 V CA -1.082 61.139 62.300 -0.133 0.000 0.907 174 V CB 1.624 33.447 31.823 -0.001 0.000 0.994 174 V HN 0.362 nan 8.190 nan 0.000 0.442 175 I N 3.729 124.244 120.570 -0.093 0.000 2.363 175 I HA 0.424 4.594 4.170 0.000 0.000 0.292 175 I C 0.768 176.859 176.117 -0.043 0.000 1.075 175 I CA -0.015 61.249 61.300 -0.060 0.000 1.333 175 I CB 0.920 38.903 38.000 -0.028 0.000 1.415 175 I HN 0.709 nan 8.210 nan 0.000 0.502 176 A N 7.331 130.115 122.820 -0.061 0.000 2.354 176 A HA 0.557 4.877 4.320 0.000 0.000 0.281 176 A C -0.159 177.400 177.584 -0.042 0.000 1.174 176 A CA -0.364 51.634 52.037 -0.065 0.000 0.828 176 A CB 0.384 19.318 19.000 -0.110 0.000 1.099 176 A HN 0.517 nan 8.150 nan 0.000 0.516 177 V N 2.960 122.864 119.914 -0.016 0.000 2.398 177 V HA 0.659 4.779 4.120 0.000 0.000 0.286 177 V C 0.958 177.051 176.094 -0.001 0.000 1.026 177 V CA -0.026 62.276 62.300 0.003 0.000 0.868 177 V CB 1.289 33.135 31.823 0.038 0.000 0.982 177 V HN 1.076 nan 8.190 nan 0.000 0.443 178 G N 2.535 111.324 108.800 -0.019 0.000 2.509 178 G HA2 0.764 4.724 3.960 0.000 0.000 0.328 178 G HA3 0.764 4.724 3.960 0.000 0.000 0.328 178 G C -0.715 174.170 174.900 -0.025 0.000 1.194 178 G CA -0.396 44.680 45.100 -0.040 0.000 0.967 178 G HN 1.087 nan 8.290 nan 0.000 0.488 179 A N -0.650 122.130 122.820 -0.066 0.000 2.350 179 A HA 0.791 5.111 4.320 0.000 0.000 0.324 179 A C 0.016 177.526 177.584 -0.123 0.000 1.118 179 A CA -0.396 51.604 52.037 -0.061 0.000 0.783 179 A CB 1.495 20.500 19.000 0.009 0.000 1.236 179 A HN 1.887 nan 8.150 nan 0.000 0.457 180 V N -0.201 119.690 119.914 -0.039 0.000 3.166 180 V HA 0.899 5.019 4.120 0.000 0.000 0.317 180 V C -0.506 175.619 176.094 0.052 0.000 1.136 180 V CA -0.555 61.742 62.300 -0.004 0.000 1.035 180 V CB 1.736 33.586 31.823 0.044 0.000 1.110 180 V HN 0.988 nan 8.190 nan 0.000 0.450 181 D N -0.192 120.238 120.400 0.050 0.000 2.616 181 D HA 0.401 5.042 4.640 0.000 0.000 0.260 181 D C 1.072 177.377 176.300 0.008 0.000 1.158 181 D CA 0.077 54.115 54.000 0.064 0.000 1.085 181 D CB 0.949 41.743 40.800 -0.011 0.000 1.222 181 D HN 0.696 nan 8.370 nan 0.000 0.626 182 S N -1.414 114.074 115.700 -0.353 0.000 2.547 182 S HA -0.117 4.353 4.470 0.000 0.000 0.235 182 S C 0.493 174.963 174.600 -0.216 0.000 0.980 182 S CA 0.240 58.056 58.200 -0.639 0.000 0.941 182 S CB -0.877 61.565 63.200 -1.264 0.000 0.763 182 S HN 0.550 nan 8.310 nan 0.000 0.532 183 N N 0.842 119.469 118.700 -0.123 0.000 2.238 183 N HA 0.212 4.952 4.740 0.000 0.000 0.222 183 N C -0.415 175.084 175.510 -0.018 0.000 1.133 183 N CA 0.209 53.222 53.050 -0.062 0.000 0.854 183 N CB 0.556 39.008 38.487 -0.057 0.000 1.041 183 N HN 0.207 nan 8.380 nan 0.000 0.510 184 S N 0.530 116.234 115.700 0.006 0.000 3.476 184 S HA -0.168 4.302 4.470 0.000 0.000 0.309 184 S C -0.230 174.395 174.600 0.041 0.000 1.222 184 S CA 0.551 58.770 58.200 0.032 0.000 0.922 184 S CB -1.525 61.687 63.200 0.019 0.000 1.023 184 S HN 0.599 nan 8.310 nan 0.000 0.591 185 N N 0.791 119.508 118.700 0.029 0.000 2.509 185 N HA 0.377 5.117 4.740 0.000 0.000 0.287 185 N C -0.016 175.523 175.510 0.049 0.000 1.121 185 N CA -0.768 52.313 53.050 0.053 0.000 0.977 185 N CB 0.585 39.081 38.487 0.014 0.000 1.167 185 N HN 0.336 nan 8.380 nan 0.000 0.476 186 R N 1.567 122.121 120.500 0.090 0.000 2.537 186 R HA 0.290 4.630 4.340 0.000 0.000 0.280 186 R C -0.542 175.656 176.300 -0.170 0.000 1.058 186 R CA -0.421 55.634 56.100 -0.075 0.000 1.057 186 R CB 0.355 30.491 30.300 -0.275 0.000 0.973 186 R HN 0.587 nan 8.270 nan 0.000 0.438 187 A N 3.252 125.889 122.820 -0.306 0.000 2.371 187 A HA 0.189 4.509 4.320 0.000 0.000 0.257 187 A C 0.948 178.226 177.584 -0.510 0.000 1.089 187 A CA -0.316 51.423 52.037 -0.497 0.000 0.794 187 A CB 0.888 19.313 19.000 -0.958 0.000 1.029 187 A HN 0.978 nan 8.150 nan 0.000 0.488 188 S N 0.598 116.096 115.700 -0.336 0.000 2.399 188 S HA -0.160 4.310 4.470 0.000 0.000 0.231 188 S C 1.321 175.862 174.600 -0.098 0.000 1.022 188 S CA 2.066 60.180 58.200 -0.145 0.000 0.983 188 S CB -0.587 62.610 63.200 -0.005 0.000 0.803 188 S HN 0.878 nan 8.310 nan 0.000 0.480 189 F N 2.387 122.336 119.950 -0.002 0.000 2.558 189 F HA 0.288 4.815 4.527 0.000 0.000 0.298 189 F C 0.732 176.523 175.800 -0.014 0.000 1.119 189 F CA -0.697 57.301 58.000 -0.002 0.000 1.451 189 F CB -1.287 37.716 39.000 0.005 0.000 1.091 189 F HN -0.152 nan 8.300 nan 0.000 0.563 190 S N 1.272 116.835 115.700 -0.229 0.000 2.537 190 S HA 0.136 4.606 4.470 0.000 0.000 0.286 190 S C 0.425 174.979 174.600 -0.076 0.000 1.299 190 S CA -0.584 57.550 58.200 -0.110 0.000 1.067 190 S CB 0.635 63.721 63.200 -0.189 0.000 0.864 190 S HN 0.297 nan 8.310 nan 0.000 0.494 191 S N 1.507 117.172 115.700 -0.058 0.000 2.584 191 S HA 0.393 4.863 4.470 0.000 0.000 0.270 191 S C 0.357 174.827 174.600 -0.216 0.000 1.346 191 S CA -0.717 57.418 58.200 -0.109 0.000 1.018 191 S CB 0.439 63.577 63.200 -0.103 0.000 0.899 191 S HN 0.785 nan 8.310 nan 0.000 0.542 192 V N -1.226 118.495 119.914 -0.320 0.000 2.876 192 V HA 1.085 5.205 4.120 0.000 0.000 0.312 192 V C 0.069 175.625 176.094 -0.896 0.000 1.085 192 V CA -0.136 61.773 62.300 -0.651 0.000 0.945 192 V CB 1.220 32.668 31.823 -0.624 0.000 1.017 192 V HN 1.227 nan 8.190 nan 0.000 0.428 193 G N 1.050 109.058 108.800 -1.321 0.000 2.352 193 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 193 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 193 G C 0.339 174.901 174.900 -0.562 0.000 1.370 193 G CA -0.156 44.344 45.100 -1.001 0.000 0.918 193 G HN 1.718 nan 8.290 nan 0.000 0.610 194 A N -0.542 122.131 122.820 -0.245 0.000 1.948 194 A HA 0.007 4.327 4.320 0.000 0.000 0.220 194 A C 1.855 179.372 177.584 -0.113 0.000 1.177 194 A CA 2.629 54.613 52.037 -0.089 0.000 0.636 194 A CB -0.388 18.599 19.000 -0.022 0.000 0.815 194 A HN 0.729 nan 8.150 nan 0.000 0.449 195 E N -1.041 119.063 120.200 -0.160 0.000 2.481 195 E HA 0.139 4.489 4.350 0.000 0.000 0.195 195 E C 0.239 176.751 176.600 -0.146 0.000 1.047 195 E CA -0.306 56.008 56.400 -0.143 0.000 0.867 195 E CB -0.131 29.464 29.700 -0.174 0.000 0.858 195 E HN 0.491 nan 8.360 nan 0.000 0.513 196 L N 1.261 122.377 121.223 -0.179 0.000 2.499 196 L HA -0.020 4.320 4.340 0.000 0.000 0.273 196 L C 0.815 177.631 176.870 -0.091 0.000 1.195 196 L CA 0.944 55.691 54.840 -0.155 0.000 0.882 196 L CB 0.560 42.489 42.059 -0.217 0.000 1.133 196 L HN 0.011 nan 8.230 nan 0.000 0.483 197 E N 3.429 123.591 120.200 -0.064 0.000 2.288 197 E HA 0.177 4.527 4.350 0.000 0.000 0.200 197 E C -0.474 176.122 176.600 -0.006 0.000 0.880 197 E CA 0.688 57.070 56.400 -0.030 0.000 0.971 197 E CB 0.841 30.524 29.700 -0.028 0.000 0.954 197 E HN 0.553 nan 8.360 nan 0.000 0.489 198 V N -1.752 118.158 119.914 -0.006 0.000 3.206 198 V HA 0.553 4.673 4.120 0.000 0.000 0.305 198 V C -0.922 175.179 176.094 0.011 0.000 1.257 198 V CA -1.178 61.130 62.300 0.013 0.000 1.057 198 V CB 2.211 34.047 31.823 0.022 0.000 1.075 198 V HN -0.078 nan 8.190 nan 0.000 0.443 199 M N 1.710 121.325 119.600 0.025 0.000 2.528 199 M HA 0.929 5.409 4.480 0.000 0.000 0.321 199 M C -0.218 176.087 176.300 0.009 0.000 1.153 199 M CA -0.396 54.916 55.300 0.020 0.000 0.951 199 M CB 1.775 34.405 32.600 0.049 0.000 1.705 199 M HN 1.255 nan 8.290 nan 0.000 0.451 200 A N 2.604 125.415 122.820 -0.014 0.000 2.569 200 A HA 0.942 5.262 4.320 0.000 0.000 0.290 200 A C -2.821 174.676 177.584 -0.144 0.000 1.136 200 A CA -1.607 50.378 52.037 -0.088 0.000 0.710 200 A CB 1.342 20.314 19.000 -0.047 0.000 1.303 200 A HN 0.500 nan 8.150 nan 0.000 0.413 201 P HA 0.252 nan 4.420 nan 0.000 0.262 201 P C 0.617 177.854 177.300 -0.106 0.000 1.199 201 P CA 0.880 63.833 63.100 -0.245 0.000 0.763 201 P CB 0.767 32.153 31.700 -0.523 0.000 0.790 202 G N 2.077 110.944 108.800 0.112 0.000 3.215 202 G HA2 0.383 4.343 3.960 0.000 0.000 0.236 202 G HA3 0.383 4.343 3.960 0.000 0.000 0.236 202 G C 0.031 175.161 174.900 0.384 0.000 1.029 202 G CA 0.152 45.402 45.100 0.249 0.000 0.909 202 G HN 0.662 nan 8.290 nan 0.000 0.543 203 A N 0.346 123.381 122.820 0.358 0.000 2.276 203 A HA 0.633 4.953 4.320 0.000 0.000 0.316 203 A C 1.181 178.975 177.584 0.350 0.000 1.229 203 A CA 0.261 52.516 52.037 0.365 0.000 0.851 203 A CB 0.278 19.433 19.000 0.259 0.000 1.165 203 A HN 1.641 nan 8.150 nan 0.000 0.513 204 G N 1.342 110.306 108.800 0.274 0.000 2.350 204 G HA2 0.029 3.989 3.960 0.000 0.000 0.298 204 G HA3 0.029 3.989 3.960 0.000 0.000 0.298 204 G C 0.227 175.336 174.900 0.348 0.000 1.037 204 G CA 0.450 45.704 45.100 0.257 0.000 1.074 204 G HN 2.214 nan 8.290 nan 0.000 0.511 205 V N 0.583 120.681 119.914 0.307 0.000 2.385 205 V HA 0.661 4.781 4.120 0.000 0.000 0.269 205 V C 0.232 176.572 176.094 0.410 0.000 1.043 205 V CA -1.503 60.983 62.300 0.311 0.000 0.906 205 V CB 0.811 32.794 31.823 0.268 0.000 0.995 205 V HN 0.536 nan 8.190 nan 0.000 0.467 206 Y N 5.909 126.321 120.300 0.187 0.000 2.359 206 Y HA 0.615 5.165 4.550 0.000 0.000 0.334 206 Y C 0.486 176.398 175.900 0.020 0.000 1.058 206 Y CA 0.891 59.090 58.100 0.164 0.000 1.244 206 Y CB 1.131 39.664 38.460 0.122 0.000 1.187 206 Y HN 0.951 nan 8.280 nan 0.000 0.510 207 S N 2.059 117.550 115.700 -0.348 0.000 2.727 207 S HA 0.430 4.900 4.470 0.000 0.000 0.278 207 S C -1.153 173.195 174.600 -0.420 0.000 1.186 207 S CA -0.423 57.418 58.200 -0.598 0.000 0.836 207 S CB 0.520 63.100 63.200 -1.034 0.000 1.186 207 S HN 0.768 nan 8.310 nan 0.000 0.499 208 T N 0.846 115.175 114.554 -0.374 0.000 2.940 208 T HA 0.478 4.828 4.350 0.000 0.000 0.309 208 T C -0.925 173.688 174.700 -0.146 0.000 1.056 208 T CA 0.186 62.027 62.100 -0.432 0.000 1.137 208 T CB 0.240 68.680 68.868 -0.714 0.000 0.976 208 T HN 0.500 nan 8.240 nan 0.000 0.547 209 Y N 2.944 123.108 120.300 -0.227 0.000 2.479 209 Y HA 0.399 4.949 4.550 0.000 0.000 0.338 209 Y C -2.596 173.302 175.900 -0.003 0.000 1.055 209 Y CA -2.541 55.534 58.100 -0.041 0.000 1.023 209 Y CB 2.240 40.719 38.460 0.032 0.000 1.287 209 Y HN 0.533 nan 8.280 nan 0.000 0.447 210 P HA -0.004 nan 4.420 nan 0.000 0.260 210 P C -0.680 176.545 177.300 -0.124 0.000 1.172 210 P CA 1.215 64.178 63.100 -0.227 0.000 0.760 210 P CB 0.187 31.680 31.700 -0.344 0.000 0.773 211 T N 2.074 116.564 114.554 -0.105 0.000 3.386 211 T HA -0.140 4.210 4.350 0.000 0.000 0.422 211 T C 0.069 174.642 174.700 -0.212 0.000 0.767 211 T CA -0.111 61.911 62.100 -0.130 0.000 2.225 211 T CB -2.661 66.150 68.868 -0.095 0.000 1.714 211 T HN 0.721 nan 8.240 nan 0.000 0.727 212 N N -0.909 117.532 118.700 -0.432 0.000 2.669 212 N HA -0.150 4.590 4.740 0.000 0.000 0.266 212 N C 0.062 175.279 175.510 -0.489 0.000 1.024 212 N CA 1.803 54.366 53.050 -0.812 0.000 0.766 212 N CB -0.997 37.209 38.487 -0.469 0.000 0.898 212 N HN 1.022 nan 8.380 nan 0.000 0.548 213 T N -1.203 113.100 114.554 -0.419 0.000 2.645 213 T HA 0.725 5.075 4.350 0.000 0.000 0.300 213 T C -1.886 172.363 174.700 -0.751 0.000 1.210 213 T CA -0.568 61.321 62.100 -0.353 0.000 1.034 213 T CB 0.878 69.731 68.868 -0.026 0.000 1.537 213 T HN 0.129 nan 8.240 nan 0.000 0.492 214 Y N -0.233 120.129 120.300 0.104 0.000 2.492 214 Y HA 0.793 5.343 4.550 0.000 0.000 0.346 214 Y C 0.103 175.989 175.900 -0.024 0.000 0.997 214 Y CA -0.857 57.151 58.100 -0.154 0.000 1.025 214 Y CB 2.252 40.362 38.460 -0.583 0.000 1.263 214 Y HN 0.906 nan 8.280 nan 0.000 0.454 215 A N 0.622 123.463 122.820 0.036 0.000 2.594 215 A HA 0.868 5.188 4.320 0.000 0.000 0.291 215 A C -1.189 176.566 177.584 0.286 0.000 1.105 215 A CA -0.898 51.201 52.037 0.103 0.000 0.694 215 A CB 1.407 20.187 19.000 -0.367 0.000 1.291 215 A HN 0.556 nan 8.150 nan 0.000 0.410 216 T N 1.314 115.992 114.554 0.207 0.000 2.794 216 T HA 0.610 4.960 4.350 0.000 0.000 0.280 216 T C -0.897 173.774 174.700 -0.050 0.000 0.987 216 T CA -0.080 62.146 62.100 0.209 0.000 0.993 216 T CB 0.590 69.577 68.868 0.198 0.000 0.939 216 T HN 0.387 nan 8.240 nan 0.000 0.449 217 L N 3.577 124.736 121.223 -0.106 0.000 2.350 217 L HA 0.624 4.964 4.340 0.000 0.000 0.260 217 L C -0.531 176.308 176.870 -0.052 0.000 1.015 217 L CA -0.793 53.907 54.840 -0.233 0.000 0.821 217 L CB 2.247 43.951 42.059 -0.592 0.000 1.370 217 L HN 0.498 nan 8.230 nan 0.000 0.416 218 N N 0.608 119.251 118.700 -0.094 0.000 2.269 218 N HA 0.883 5.623 4.740 0.000 0.000 0.304 218 N C -0.431 174.927 175.510 -0.254 0.000 1.072 218 N CA -0.243 52.754 53.050 -0.089 0.000 0.802 218 N CB 2.298 40.645 38.487 -0.233 0.000 1.348 218 N HN 0.798 nan 8.380 nan 0.000 0.484 219 G N -0.830 107.902 108.800 -0.113 0.000 2.353 219 G HA2 -0.046 3.914 3.960 0.000 0.000 0.308 219 G HA3 -0.046 3.914 3.960 0.000 0.000 0.308 219 G C 0.156 175.242 174.900 0.309 0.000 1.418 219 G CA -0.528 44.520 45.100 -0.087 0.000 0.966 219 G HN 0.339 nan 8.290 nan 0.000 0.638 220 T N 0.182 114.922 114.554 0.309 0.000 2.951 220 T HA -0.002 4.348 4.350 0.000 0.000 0.268 220 T C 2.622 177.427 174.700 0.175 0.000 1.073 220 T CA 2.237 64.478 62.100 0.235 0.000 1.134 220 T CB -0.245 68.744 68.868 0.202 0.000 0.884 220 T HN 0.474 nan 8.240 nan 0.000 0.479 221 S N 0.778 116.581 115.700 0.171 0.000 2.419 221 S HA -0.050 4.420 4.470 0.000 0.000 0.233 221 S C 1.714 176.390 174.600 0.126 0.000 1.016 221 S CA 1.013 59.317 58.200 0.174 0.000 0.974 221 S CB -0.189 63.199 63.200 0.312 0.000 0.786 221 S HN 0.357 nan 8.310 nan 0.000 0.492 222 M N 0.249 119.944 119.600 0.158 0.000 2.486 222 M HA 0.323 4.803 4.480 0.000 0.000 0.264 222 M C 2.041 178.521 176.300 0.300 0.000 1.125 222 M CA 0.466 55.885 55.300 0.198 0.000 1.144 222 M CB -0.636 32.099 32.600 0.224 0.000 1.353 222 M HN 0.253 nan 8.290 nan 0.000 0.466 223 A N -0.961 122.009 122.820 0.250 0.000 1.872 223 A HA -0.101 4.219 4.320 0.000 0.000 0.214 223 A C 2.346 180.068 177.584 0.231 0.000 1.187 223 A CA 1.877 54.049 52.037 0.226 0.000 0.614 223 A CB -1.107 17.969 19.000 0.127 0.000 0.826 223 A HN 0.429 nan 8.150 nan 0.000 0.442 224 S N 0.233 116.030 115.700 0.161 0.000 2.370 224 S HA -0.099 4.371 4.470 0.000 0.000 0.226 224 S C -0.032 174.629 174.600 0.101 0.000 1.033 224 S CA 1.759 60.028 58.200 0.114 0.000 1.011 224 S CB -0.819 62.437 63.200 0.094 0.000 0.852 224 S HN 0.480 nan 8.310 nan 0.000 0.457 225 P HA -0.015 nan 4.420 nan 0.000 0.221 225 P C 0.620 177.899 177.300 -0.034 0.000 1.150 225 P CA 1.280 64.378 63.100 -0.003 0.000 0.800 225 P CB -0.317 31.346 31.700 -0.062 0.000 0.787 226 H N -0.483 118.595 119.070 0.014 0.000 2.353 226 H HA -0.071 4.485 4.556 0.000 0.000 0.300 226 H C 1.936 177.275 175.328 0.019 0.000 1.090 226 H CA 1.498 57.550 56.048 0.007 0.000 1.327 226 H CB -0.725 29.039 29.762 0.004 0.000 1.383 226 H HN -0.102 nan 8.280 nan 0.000 0.508 227 V N 0.274 120.281 119.914 0.156 0.000 2.407 227 V HA -0.163 3.957 4.120 0.000 0.000 0.245 227 V C 2.549 178.688 176.094 0.074 0.000 1.041 227 V CA 1.323 63.682 62.300 0.099 0.000 1.040 227 V CB -0.906 30.966 31.823 0.081 0.000 0.671 227 V HN 0.549 nan 8.190 nan 0.000 0.455 228 A N 0.953 123.812 122.820 0.065 0.000 1.908 228 A HA -0.129 4.191 4.320 0.000 0.000 0.218 228 A C 2.413 180.026 177.584 0.048 0.000 1.181 228 A CA 2.135 54.205 52.037 0.055 0.000 0.627 228 A CB -1.272 17.758 19.000 0.050 0.000 0.818 228 A HN 0.518 nan 8.150 nan 0.000 0.445 229 G N -0.624 108.196 108.800 0.033 0.000 2.421 229 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 229 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 229 G C 1.777 176.703 174.900 0.044 0.000 1.171 229 G CA 1.489 46.604 45.100 0.025 0.000 0.775 229 G HN 0.841 nan 8.290 nan 0.000 0.543 230 A N 1.199 124.053 122.820 0.057 0.000 1.940 230 A HA 0.188 4.508 4.320 0.000 0.000 0.219 230 A C 2.814 180.431 177.584 0.055 0.000 1.176 230 A CA 2.392 54.466 52.037 0.061 0.000 0.631 230 A CB -0.796 18.246 19.000 0.071 0.000 0.814 230 A HN 0.817 nan 8.150 nan 0.000 0.446 231 A N -0.139 122.715 122.820 0.056 0.000 1.877 231 A HA 0.137 4.457 4.320 0.000 0.000 0.216 231 A C 2.525 180.138 177.584 0.048 0.000 1.186 231 A CA 2.204 54.274 52.037 0.055 0.000 0.620 231 A CB -1.086 17.951 19.000 0.061 0.000 0.822 231 A HN 1.126 nan 8.150 nan 0.000 0.443 232 A N -0.959 121.890 122.820 0.048 0.000 1.972 232 A HA 0.012 4.332 4.320 0.000 0.000 0.219 232 A C 2.026 179.634 177.584 0.040 0.000 1.169 232 A CA 1.636 53.701 52.037 0.046 0.000 0.635 232 A CB -0.478 18.552 19.000 0.051 0.000 0.810 232 A HN 0.393 nan 8.150 nan 0.000 0.446 233 L N 0.063 121.311 121.223 0.042 0.000 1.994 233 L HA -0.137 4.203 4.340 0.000 0.000 0.208 233 L C 2.448 179.313 176.870 -0.009 0.000 1.071 233 L CA 1.556 56.421 54.840 0.041 0.000 0.745 233 L CB -0.862 41.230 42.059 0.055 0.000 0.892 233 L HN 0.422 nan 8.230 nan 0.000 0.431 234 I N -1.344 119.226 120.570 0.000 0.000 2.118 234 I HA -0.354 3.816 4.170 0.000 0.000 0.241 234 I C 2.325 178.419 176.117 -0.039 0.000 1.070 234 I CA 0.996 62.291 61.300 -0.008 0.000 1.327 234 I CB -0.390 37.639 38.000 0.048 0.000 1.034 234 I HN 0.219 nan 8.210 nan 0.000 0.405 235 L N 0.897 122.117 121.223 -0.006 0.000 2.079 235 L HA -0.202 4.138 4.340 0.000 0.000 0.210 235 L C 2.858 179.702 176.870 -0.042 0.000 1.081 235 L CA 2.230 57.068 54.840 -0.004 0.000 0.752 235 L CB -1.115 40.956 42.059 0.020 0.000 0.896 235 L HN 0.374 nan 8.230 nan 0.000 0.433 236 S N -1.631 114.041 115.700 -0.048 0.000 2.453 236 S HA -0.200 4.270 4.470 0.000 0.000 0.231 236 S C 1.997 176.473 174.600 -0.206 0.000 1.005 236 S CA 1.099 59.284 58.200 -0.026 0.000 0.949 236 S CB -0.200 63.048 63.200 0.081 0.000 0.774 236 S HN 0.475 nan 8.310 nan 0.000 0.510 237 K N 1.062 121.164 120.400 -0.498 0.000 2.078 237 K HA 0.056 4.376 4.320 0.000 0.000 0.203 237 K C -0.164 175.930 176.600 -0.845 0.000 1.043 237 K CA 0.716 56.298 56.287 -1.173 0.000 0.960 237 K CB 0.048 31.666 32.500 -1.470 0.000 0.761 237 K HN 0.558 nan 8.250 nan 0.000 0.448 238 H N 0.769 119.700 119.070 -0.231 0.000 2.530 238 H HA 0.193 4.749 4.556 0.000 0.000 0.246 238 H C -2.125 173.156 175.328 -0.078 0.000 1.346 238 H CA -2.060 53.909 56.048 -0.131 0.000 1.424 238 H CB 1.505 31.203 29.762 -0.107 0.000 1.445 238 H HN 0.208 nan 8.280 nan 0.000 0.511 239 P HA -0.158 nan 4.420 nan 0.000 0.226 239 P C 0.607 177.921 177.300 0.023 0.000 1.153 239 P CA 1.017 64.127 63.100 0.016 0.000 0.777 239 P CB 0.328 32.033 31.700 0.008 0.000 0.794 240 N N -0.445 118.275 118.700 0.034 0.000 2.409 240 N HA -0.046 4.694 4.740 0.000 0.000 0.179 240 N C 0.914 176.427 175.510 0.004 0.000 1.032 240 N CA 0.137 53.197 53.050 0.016 0.000 0.898 240 N CB -0.806 37.690 38.487 0.015 0.000 0.971 240 N HN 0.078 nan 8.380 nan 0.000 0.441 241 L N 1.519 122.749 121.223 0.012 0.000 2.467 241 L HA 0.107 4.447 4.340 0.000 0.000 0.270 241 L C 0.728 177.592 176.870 -0.010 0.000 1.205 241 L CA -0.662 54.175 54.840 -0.005 0.000 0.828 241 L CB 0.536 42.597 42.059 0.003 0.000 1.101 241 L HN 0.333 nan 8.230 nan 0.000 0.479 242 S N 0.903 116.589 115.700 -0.022 0.000 2.707 242 S HA 0.490 4.960 4.470 0.000 0.000 0.276 242 S C 0.915 175.501 174.600 -0.023 0.000 1.179 242 S CA -0.280 57.897 58.200 -0.038 0.000 0.992 242 S CB 1.560 64.722 63.200 -0.063 0.000 1.030 242 S HN 0.666 nan 8.310 nan 0.000 0.554 243 A N 1.463 124.254 122.820 -0.049 0.000 1.877 243 A HA -0.075 4.245 4.320 0.000 0.000 0.216 243 A C 2.370 179.993 177.584 0.064 0.000 1.186 243 A CA 2.128 54.167 52.037 0.004 0.000 0.620 243 A CB -1.721 17.243 19.000 -0.059 0.000 0.822 243 A HN 1.230 nan 8.150 nan 0.000 0.443 244 S N -0.674 115.018 115.700 -0.013 0.000 2.423 244 S HA -0.186 4.284 4.470 0.000 0.000 0.231 244 S C 1.871 176.505 174.600 0.058 0.000 1.014 244 S CA 1.295 59.542 58.200 0.079 0.000 0.965 244 S CB -0.385 62.845 63.200 0.050 0.000 0.785 244 S HN 0.681 nan 8.310 nan 0.000 0.495 245 Q N 0.597 120.408 119.800 0.019 0.000 2.123 245 Q HA 0.061 4.401 4.340 0.000 0.000 0.199 245 Q C 2.268 178.281 176.000 0.022 0.000 0.966 245 Q CA 1.275 57.083 55.803 0.008 0.000 0.845 245 Q CB -0.296 28.432 28.738 -0.017 0.000 0.907 245 Q HN 0.480 nan 8.270 nan 0.000 0.439 246 V N 0.705 120.641 119.914 0.038 0.000 2.427 246 V HA -0.256 3.864 4.120 0.000 0.000 0.248 246 V C 2.254 178.385 176.094 0.062 0.000 1.051 246 V CA 1.881 64.212 62.300 0.050 0.000 1.048 246 V CB -0.483 31.374 31.823 0.056 0.000 0.666 246 V HN 0.283 nan 8.190 nan 0.000 0.456 247 R N 0.648 121.198 120.500 0.085 0.000 2.073 247 R HA -0.210 4.130 4.340 0.000 0.000 0.234 247 R C 2.230 178.567 176.300 0.062 0.000 1.134 247 R CA 2.228 58.381 56.100 0.088 0.000 0.952 247 R CB -0.470 29.913 30.300 0.139 0.000 0.850 247 R HN 0.704 nan 8.270 nan 0.000 0.433 248 N N -0.364 118.370 118.700 0.057 0.000 2.223 248 N HA -0.184 4.556 4.740 0.000 0.000 0.185 248 N C 1.873 177.403 175.510 0.033 0.000 1.016 248 N CA 0.894 53.969 53.050 0.042 0.000 0.863 248 N CB 0.101 38.609 38.487 0.034 0.000 0.983 248 N HN 0.139 nan 8.380 nan 0.000 0.429 249 R N -0.273 120.246 120.500 0.031 0.000 2.066 249 R HA -0.022 4.318 4.340 0.000 0.000 0.232 249 R C 1.900 178.222 176.300 0.036 0.000 1.131 249 R CA 0.851 56.968 56.100 0.027 0.000 0.955 249 R CB -0.297 30.019 30.300 0.025 0.000 0.851 249 R HN 0.192 nan 8.270 nan 0.000 0.432 250 L N 0.305 121.553 121.223 0.042 0.000 2.017 250 L HA -0.155 4.185 4.340 0.000 0.000 0.208 250 L C 2.283 179.178 176.870 0.042 0.000 1.073 250 L CA 2.157 57.024 54.840 0.044 0.000 0.745 250 L CB -0.932 41.155 42.059 0.047 0.000 0.894 250 L HN 0.276 nan 8.230 nan 0.000 0.432 251 S N -3.294 112.430 115.700 0.040 0.000 2.425 251 S HA -0.019 4.451 4.470 0.000 0.000 0.225 251 S C 1.786 176.414 174.600 0.046 0.000 1.024 251 S CA 0.712 58.936 58.200 0.041 0.000 0.951 251 S CB -0.354 62.867 63.200 0.036 0.000 0.796 251 S HN 0.267 nan 8.310 nan 0.000 0.498 252 S N 1.705 117.430 115.700 0.041 0.000 2.660 252 S HA 0.129 4.599 4.470 0.000 0.000 0.223 252 S C 1.185 175.809 174.600 0.039 0.000 0.963 252 S CA 0.890 59.114 58.200 0.040 0.000 0.932 252 S CB -0.159 63.059 63.200 0.029 0.000 0.775 252 S HN 0.905 nan 8.310 nan 0.000 0.531 253 T N -2.542 112.038 114.554 0.043 0.000 3.326 253 T HA 0.500 4.850 4.350 0.000 0.000 0.302 253 T C 0.236 174.965 174.700 0.048 0.000 0.908 253 T CA 0.052 62.177 62.100 0.042 0.000 0.933 253 T CB -0.018 68.872 68.868 0.037 0.000 1.194 253 T HN 0.160 nan 8.240 nan 0.000 0.585 254 A N 1.677 124.529 122.820 0.053 0.000 2.407 254 A HA 0.574 4.894 4.320 0.000 0.000 0.248 254 A C 0.507 178.131 177.584 0.065 0.000 1.082 254 A CA -0.103 51.967 52.037 0.054 0.000 0.785 254 A CB -0.032 18.999 19.000 0.051 0.000 1.020 254 A HN 0.393 nan 8.150 nan 0.000 0.489 255 T N 2.485 117.073 114.554 0.056 0.000 2.737 255 T HA 0.224 4.574 4.350 0.000 0.000 0.296 255 T C -0.191 174.548 174.700 0.065 0.000 0.922 255 T CA 0.475 62.613 62.100 0.064 0.000 1.079 255 T CB -0.290 68.603 68.868 0.042 0.000 0.892 255 T HN 0.414 nan 8.240 nan 0.000 0.514 256 Y N 3.881 124.164 120.300 -0.029 0.000 2.632 256 Y HA 0.155 4.706 4.550 0.000 0.000 0.329 256 Y C 0.474 176.299 175.900 -0.125 0.000 1.174 256 Y CA -0.088 57.979 58.100 -0.055 0.000 1.469 256 Y CB 0.299 38.734 38.460 -0.042 0.000 1.242 256 Y HN 0.567 nan 8.280 nan 0.000 0.540 257 L N 4.856 125.706 121.223 -0.622 0.000 2.920 257 L HA 0.493 4.833 4.340 0.000 0.000 0.257 257 L C 0.751 176.972 176.870 -1.081 0.000 1.150 257 L CA 0.811 55.230 54.840 -0.703 0.000 0.959 257 L CB 0.474 42.130 42.059 -0.672 0.000 1.321 257 L HN 0.936 nan 8.230 nan 0.000 0.555 258 G N -1.314 106.761 108.800 -1.209 0.000 2.357 258 G HA2 0.037 3.997 3.960 0.000 0.000 0.289 258 G HA3 0.037 3.997 3.960 0.000 0.000 0.289 258 G C -0.994 173.681 174.900 -0.376 0.000 1.302 258 G CA -0.351 44.351 45.100 -0.663 0.000 0.936 258 G HN -0.119 nan 8.290 nan 0.000 0.513 259 S N -0.408 115.366 115.700 0.122 0.000 2.715 259 S HA 0.233 4.703 4.470 0.000 0.000 0.318 259 S C 2.121 176.902 174.600 0.302 0.000 1.242 259 S CA 1.288 59.654 58.200 0.277 0.000 1.044 259 S CB 0.493 63.930 63.200 0.395 0.000 0.760 259 S HN 2.266 nan 8.310 nan 0.000 0.501 260 S N 5.096 120.910 115.700 0.189 0.000 2.419 260 S HA -0.161 4.310 4.470 0.000 0.000 0.233 260 S C 1.542 176.191 174.600 0.082 0.000 1.016 260 S CA 1.361 59.636 58.200 0.124 0.000 0.974 260 S CB -0.713 62.547 63.200 0.100 0.000 0.786 260 S HN 0.834 nan 8.310 nan 0.000 0.492 261 F N 1.369 121.267 119.950 -0.087 0.000 2.134 261 F HA -0.035 4.492 4.527 0.000 0.000 0.299 261 F C 1.631 177.151 175.800 -0.467 0.000 1.097 261 F CA 1.516 59.328 58.000 -0.313 0.000 1.264 261 F CB -0.201 38.507 39.000 -0.486 0.000 1.001 261 F HN 0.257 nan 8.300 nan 0.000 0.479 262 Y N -3.494 116.837 120.300 0.051 0.000 2.507 262 Y HA 0.097 4.647 4.550 0.000 0.000 0.263 262 Y C 0.870 176.463 175.900 -0.512 0.000 1.093 262 Y CA 0.326 58.265 58.100 -0.268 0.000 1.285 262 Y CB -0.220 38.017 38.460 -0.371 0.000 1.115 262 Y HN 0.026 nan 8.280 nan 0.000 0.533 263 Y N -1.101 119.220 120.300 0.034 0.000 2.499 263 Y HA 0.444 4.994 4.550 0.000 0.000 0.253 263 Y C 1.625 177.480 175.900 -0.075 0.000 1.105 263 Y CA -0.207 57.867 58.100 -0.043 0.000 1.240 263 Y CB 0.607 39.011 38.460 -0.094 0.000 1.289 263 Y HN 0.090 nan 8.280 nan 0.000 0.534 264 G N 1.332 110.164 108.800 0.053 0.000 2.550 264 G HA2 -0.331 3.629 3.960 0.000 0.000 0.277 264 G HA3 -0.331 3.629 3.960 0.000 0.000 0.277 264 G C 0.988 175.908 174.900 0.034 0.000 1.190 264 G CA 0.456 45.567 45.100 0.018 0.000 0.971 264 G HN 0.151 nan 8.290 nan 0.000 0.559 265 K N 2.326 122.745 120.400 0.033 0.000 2.459 265 K HA 0.366 4.686 4.320 0.000 0.000 0.193 265 K C 1.399 178.016 176.600 0.028 0.000 1.030 265 K CA 1.546 57.862 56.287 0.049 0.000 1.026 265 K CB -0.061 32.474 32.500 0.059 0.000 0.809 265 K HN 2.092 nan 8.250 nan 0.000 0.504 266 G N 1.246 110.054 108.800 0.013 0.000 2.352 266 G HA2 -0.170 3.791 3.960 0.000 0.000 0.324 266 G HA3 -0.170 3.791 3.960 0.000 0.000 0.324 266 G C -1.570 173.349 174.900 0.031 0.000 1.249 266 G CA -0.588 44.510 45.100 -0.003 0.000 1.053 266 G HN 0.136 nan 8.290 nan 0.000 0.492 267 L N 1.477 122.715 121.223 0.025 0.000 2.319 267 L HA 0.705 5.045 4.340 0.000 0.000 0.280 267 L C 1.075 177.965 176.870 0.033 0.000 1.099 267 L CA -0.546 54.313 54.840 0.031 0.000 0.828 267 L CB 0.444 42.521 42.059 0.029 0.000 1.150 267 L HN 0.930 nan 8.230 nan 0.000 0.442 268 I N 2.074 122.664 120.570 0.033 0.000 2.813 268 I HA 0.278 4.448 4.170 0.000 0.000 0.287 268 I C -0.106 176.037 176.117 0.042 0.000 1.196 268 I CA 0.180 61.504 61.300 0.040 0.000 1.421 268 I CB 0.320 38.347 38.000 0.045 0.000 1.365 268 I HN 0.774 nan 8.210 nan 0.000 0.591 269 N N 4.883 123.610 118.700 0.046 0.000 2.576 269 N HA 0.282 5.022 4.740 0.000 0.000 0.269 269 N C 0.278 175.819 175.510 0.051 0.000 1.058 269 N CA -0.770 52.309 53.050 0.048 0.000 0.860 269 N CB 1.652 40.166 38.487 0.045 0.000 1.249 269 N HN 0.575 nan 8.380 nan 0.000 0.525 270 V N 2.146 122.093 119.914 0.056 0.000 2.515 270 V HA -0.139 3.981 4.120 0.000 0.000 0.250 270 V C 2.123 178.252 176.094 0.060 0.000 1.058 270 V CA 1.719 64.054 62.300 0.059 0.000 1.064 270 V CB -0.657 31.204 31.823 0.063 0.000 0.675 270 V HN 0.702 nan 8.190 nan 0.000 0.461 271 E N 0.997 121.232 120.200 0.059 0.000 2.051 271 E HA -0.210 4.140 4.350 0.000 0.000 0.192 271 E C 2.243 178.878 176.600 0.059 0.000 0.991 271 E CA 1.446 57.883 56.400 0.062 0.000 0.799 271 E CB -0.249 29.487 29.700 0.059 0.000 0.748 271 E HN 0.568 nan 8.360 nan 0.000 0.449 272 A N 1.285 124.136 122.820 0.052 0.000 1.873 272 A HA -0.056 4.264 4.320 0.000 0.000 0.215 272 A C 2.434 180.046 177.584 0.048 0.000 1.186 272 A CA 1.782 53.847 52.037 0.046 0.000 0.616 272 A CB -0.911 18.114 19.000 0.041 0.000 0.823 272 A HN 0.421 nan 8.150 nan 0.000 0.442 273 A N 0.090 122.939 122.820 0.049 0.000 1.865 273 A HA 0.074 4.394 4.320 0.000 0.000 0.217 273 A C 2.492 180.113 177.584 0.063 0.000 1.191 273 A CA 2.400 54.466 52.037 0.049 0.000 0.623 273 A CB -1.208 17.822 19.000 0.050 0.000 0.826 273 A HN 1.235 nan 8.150 nan 0.000 0.444 274 A N -2.357 120.507 122.820 0.072 0.000 2.131 274 A HA 0.102 4.422 4.320 0.000 0.000 0.220 274 A C 0.944 178.637 177.584 0.181 0.000 1.158 274 A CA 1.840 53.930 52.037 0.089 0.000 0.665 274 A CB -0.443 18.579 19.000 0.038 0.000 0.795 274 A HN 0.894 nan 8.150 nan 0.000 0.460 275 Q N 0.000 119.881 119.800 0.135 0.000 2.315 275 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 275 Q CA 0.000 55.877 55.803 0.123 0.000 1.022 275 Q CB 0.000 28.795 28.738 0.095 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481