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 3jqr_1_A DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE QXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YXXXXXXXXX DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GLKSIRYKVM DILKSHDXXX DATA SEQUENCE EKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.477 175.510 -0.056 0.000 1.280 5 N CA 0.000 52.957 53.050 -0.155 0.000 0.885 5 N CB 0.000 38.282 38.487 -0.341 0.000 1.341 6 F N 1.461 121.346 119.950 -0.108 0.000 2.765 6 F HA 0.407 4.924 4.527 -0.015 0.000 0.302 6 F C 0.412 176.034 175.800 -0.297 0.000 1.111 6 F CA -0.426 57.455 58.000 -0.198 0.000 1.359 6 F CB 0.597 39.494 39.000 -0.170 0.000 1.097 6 F HN -0.019 nan 8.300 nan 0.000 0.577 7 I N 1.803 122.308 120.570 -0.109 0.000 2.598 7 I HA -0.093 4.066 4.170 -0.018 0.000 0.284 7 I C 0.385 176.408 176.117 -0.157 0.000 1.140 7 I CA 0.286 61.464 61.300 -0.203 0.000 1.420 7 I CB -0.646 37.251 38.000 -0.171 0.000 1.387 7 I HN 0.266 nan 8.210 nan 0.000 0.553 8 N N 3.903 122.479 118.700 -0.207 0.000 2.716 8 N HA -0.233 4.496 4.740 -0.018 0.000 0.250 8 N C 1.052 176.475 175.510 -0.145 0.000 1.033 8 N CA 0.393 53.371 53.050 -0.120 0.000 0.727 8 N CB -1.092 37.404 38.487 0.014 0.000 0.950 8 N HN 0.621 nan 8.380 nan 0.000 0.541 9 L N -1.278 119.788 121.223 -0.262 0.000 2.056 9 L HA -0.081 4.248 4.340 -0.018 0.000 0.207 9 L C 0.034 176.578 176.870 -0.543 0.000 1.078 9 L CA 1.404 55.990 54.840 -0.424 0.000 0.749 9 L CB 0.066 41.769 42.059 -0.594 0.000 0.901 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 Y N -0.535 119.718 120.300 -0.079 0.000 2.352 10 Y HA 0.331 4.871 4.550 -0.018 0.000 0.339 10 Y C 0.575 176.501 175.900 0.043 0.000 0.992 10 Y CA -0.955 57.147 58.100 0.002 0.000 1.100 10 Y CB 1.500 39.992 38.460 0.054 0.000 1.192 10 Y HN -0.059 nan 8.280 nan 0.000 0.458 11 T N -2.663 112.011 114.554 0.200 0.000 2.807 11 T HA 0.335 4.674 4.350 -0.018 0.000 0.277 11 T C 0.954 175.752 174.700 0.164 0.000 1.006 11 T CA -0.336 61.867 62.100 0.173 0.000 1.006 11 T CB 0.779 69.718 68.868 0.118 0.000 1.274 11 T HN 0.430 nan 8.240 nan 0.000 0.569 12 V N -0.204 119.795 119.914 0.143 0.000 2.759 12 V HA -0.057 4.052 4.120 -0.018 0.000 0.256 12 V C 2.310 178.498 176.094 0.157 0.000 1.080 12 V CA 1.646 64.034 62.300 0.145 0.000 1.101 12 V CB -1.533 30.361 31.823 0.118 0.000 0.698 12 V HN 0.968 nan 8.190 nan 0.000 0.477 13 K N 2.999 123.474 120.400 0.125 0.000 2.186 13 K HA -0.027 4.282 4.320 -0.018 0.000 0.202 13 K C 0.858 177.536 176.600 0.130 0.000 1.052 13 K CA 1.354 57.711 56.287 0.116 0.000 0.965 13 K CB -0.406 32.143 32.500 0.080 0.000 0.746 13 K HN 0.757 nan 8.250 nan 0.000 0.457 14 N N 1.517 120.298 118.700 0.134 0.000 2.790 14 N HA 0.288 5.018 4.740 -0.018 0.000 0.256 14 N C -2.887 172.739 175.510 0.193 0.000 1.409 14 N CA -1.689 51.451 53.050 0.150 0.000 0.799 14 N CB 1.539 40.106 38.487 0.134 0.000 1.170 14 N HN -0.090 nan 8.380 nan 0.000 0.507 15 P HA 0.085 nan 4.420 nan 0.000 0.276 15 P C -0.577 176.718 177.300 -0.007 0.000 1.252 15 P CA -0.623 62.508 63.100 0.051 0.000 0.802 15 P CB 1.360 32.966 31.700 -0.157 0.000 1.035 16 L N 1.965 123.067 121.223 -0.201 0.000 2.260 16 L HA 0.273 4.602 4.340 -0.018 0.000 0.289 16 L C 0.448 177.133 176.870 -0.309 0.000 1.057 16 L CA -0.544 54.031 54.840 -0.442 0.000 0.811 16 L CB 0.237 41.673 42.059 -1.038 0.000 1.184 16 L HN 0.493 nan 8.230 nan 0.000 0.429 17 K N 4.655 124.900 120.400 -0.259 0.000 2.339 17 K HA 0.310 4.619 4.320 -0.018 0.000 0.286 17 K C -0.998 175.365 176.600 -0.394 0.000 1.050 17 K CA -0.314 55.691 56.287 -0.469 0.000 0.956 17 K CB 0.503 32.844 32.500 -0.266 0.000 0.990 17 K HN 0.696 nan 8.250 nan 0.000 0.475 18 C N 2.743 121.755 119.300 -0.479 0.000 3.161 18 C HA 0.574 5.024 4.460 -0.018 0.000 0.330 18 C C -0.868 173.956 174.990 -0.278 0.000 1.396 18 C CA -0.958 57.880 59.018 -0.300 0.000 1.536 18 C CB 1.890 29.477 27.740 -0.256 0.000 1.978 18 C HN 0.861 nan 8.230 nan 0.000 0.454 19 K N 0.706 120.990 120.400 -0.193 0.000 2.422 19 K HA 0.628 4.937 4.320 -0.018 0.000 0.251 19 K C -1.297 175.215 176.600 -0.148 0.000 0.933 19 K CA -0.415 55.775 56.287 -0.161 0.000 0.798 19 K CB 0.957 33.380 32.500 -0.127 0.000 1.238 19 K HN 0.502 nan 8.250 nan 0.000 0.428 20 I N 5.673 126.154 120.570 -0.149 0.000 2.352 20 I HA 0.018 4.177 4.170 -0.018 0.000 0.290 20 I C 1.239 177.283 176.117 -0.122 0.000 1.036 20 I CA 0.124 61.333 61.300 -0.152 0.000 1.336 20 I CB 1.087 38.978 38.000 -0.181 0.000 1.407 20 I HN 0.584 nan 8.210 nan 0.000 0.497 21 V N 1.858 121.709 119.914 -0.106 0.000 3.085 21 V HA 0.324 4.433 4.120 -0.018 0.000 0.245 21 V C 0.434 176.487 176.094 -0.068 0.000 1.114 21 V CA 0.550 62.803 62.300 -0.078 0.000 1.108 21 V CB 0.195 31.983 31.823 -0.059 0.000 0.798 21 V HN 0.630 nan 8.190 nan 0.000 0.471 22 D N 0.091 120.445 120.400 -0.076 0.000 2.857 22 D HA 0.503 5.132 4.640 -0.018 0.000 0.227 22 D C -1.224 175.025 176.300 -0.084 0.000 1.192 22 D CA -0.358 53.611 54.000 -0.052 0.000 0.857 22 D CB 2.642 43.449 40.800 0.012 0.000 1.645 22 D HN 0.292 nan 8.370 nan 0.000 0.482 23 K N 3.608 123.965 120.400 -0.071 0.000 2.640 23 K HA 0.490 4.799 4.320 -0.018 0.000 0.245 23 K C -1.157 175.454 176.600 0.017 0.000 0.962 23 K CA -0.627 55.608 56.287 -0.088 0.000 0.896 23 K CB 0.592 32.957 32.500 -0.225 0.000 1.147 23 K HN 0.537 nan 8.250 nan 0.000 0.445 24 I N 0.392 121.037 120.570 0.125 0.000 2.545 24 I HA 0.487 4.646 4.170 -0.018 0.000 0.292 24 I C -0.689 175.546 176.117 0.196 0.000 1.040 24 I CA -1.015 60.375 61.300 0.150 0.000 1.068 24 I CB 1.867 39.925 38.000 0.097 0.000 1.251 24 I HN 0.370 nan 8.210 nan 0.000 0.424 25 N N 4.369 123.149 118.700 0.132 0.000 2.447 25 N HA 0.179 4.908 4.740 -0.018 0.000 0.263 25 N C 0.387 175.833 175.510 -0.106 0.000 1.226 25 N CA 0.102 53.102 53.050 -0.083 0.000 0.906 25 N CB 0.887 39.308 38.487 -0.111 0.000 1.060 25 N HN 0.773 nan 8.380 nan 0.000 0.468 26 L N 2.551 123.673 121.223 -0.168 0.000 2.446 26 L HA 0.111 4.440 4.340 -0.018 0.000 0.219 26 L C 0.293 177.072 176.870 -0.151 0.000 1.116 26 L CA 0.035 54.766 54.840 -0.182 0.000 0.844 26 L CB 0.040 41.948 42.059 -0.252 0.000 0.970 26 L HN 0.456 nan 8.230 nan 0.000 0.457 27 V N -2.709 117.117 119.914 -0.147 0.000 2.850 27 V HA 0.525 4.634 4.120 -0.018 0.000 0.315 27 V C 0.060 176.094 176.094 -0.100 0.000 1.064 27 V CA -1.149 61.082 62.300 -0.115 0.000 0.979 27 V CB 1.716 33.466 31.823 -0.121 0.000 1.039 27 V HN 0.030 nan 8.190 nan 0.000 0.452 28 R N 2.732 123.183 120.500 -0.082 0.000 2.541 28 R HA 0.506 4.835 4.340 -0.018 0.000 0.263 28 R C -1.821 174.436 176.300 -0.073 0.000 1.112 28 R CA -1.945 54.112 56.100 -0.070 0.000 1.170 28 R CB -0.136 30.127 30.300 -0.062 0.000 1.167 28 R HN 0.499 nan 8.270 nan 0.000 0.582 29 P HA -0.057 nan 4.420 nan 0.000 0.219 29 P C -0.209 177.054 177.300 -0.062 0.000 1.146 29 P CA 1.311 64.376 63.100 -0.059 0.000 0.808 29 P CB 0.156 31.829 31.700 -0.045 0.000 0.779 30 N N -1.483 117.183 118.700 -0.057 0.000 2.461 30 N HA 0.007 4.736 4.740 -0.018 0.000 0.188 30 N C 0.300 175.772 175.510 -0.064 0.000 1.134 30 N CA -0.027 52.995 53.050 -0.046 0.000 0.878 30 N CB -0.040 38.431 38.487 -0.026 0.000 0.972 30 N HN -0.001 nan 8.380 nan 0.000 0.456 31 S N 0.925 116.568 115.700 -0.094 0.000 2.545 31 S HA 0.179 4.638 4.470 -0.018 0.000 0.275 31 S C -1.415 173.062 174.600 -0.206 0.000 1.299 31 S CA -1.608 56.507 58.200 -0.141 0.000 1.048 31 S CB 0.808 63.938 63.200 -0.117 0.000 0.938 31 S HN 0.115 nan 8.310 nan 0.000 0.496 32 P HA 0.054 nan 4.420 nan 0.000 0.235 32 P C -0.274 176.887 177.300 -0.232 0.000 1.177 32 P CA 0.262 63.161 63.100 -0.336 0.000 0.785 32 P CB 0.018 31.369 31.700 -0.582 0.000 0.885 33 N N 1.263 119.840 118.700 -0.205 0.000 2.467 33 N HA 0.087 4.816 4.740 -0.018 0.000 0.262 33 N C 0.012 175.440 175.510 -0.136 0.000 1.234 33 N CA 0.210 53.182 53.050 -0.130 0.000 0.952 33 N CB 0.817 39.252 38.487 -0.086 0.000 1.158 33 N HN 0.153 nan 8.380 nan 0.000 0.463 34 E N 0.694 120.820 120.200 -0.123 0.000 2.185 34 E HA 0.452 4.791 4.350 -0.018 0.000 0.261 34 E C -1.671 174.772 176.600 -0.261 0.000 0.879 34 E CA -0.588 55.686 56.400 -0.210 0.000 0.756 34 E CB 0.862 30.479 29.700 -0.138 0.000 1.152 34 E HN 0.186 nan 8.360 nan 0.000 0.416 35 V N 4.694 124.364 119.914 -0.406 0.000 2.760 35 V HA 0.409 4.518 4.120 -0.018 0.000 0.309 35 V C -1.289 174.519 176.094 -0.476 0.000 1.077 35 V CA -0.832 61.280 62.300 -0.313 0.000 0.910 35 V CB 1.520 33.255 31.823 -0.146 0.000 1.008 35 V HN 0.613 nan 8.190 nan 0.000 0.424 36 Y N 1.705 121.961 120.300 -0.073 0.000 2.376 36 Y HA 0.555 5.094 4.550 -0.019 0.000 0.340 36 Y C 0.054 175.915 175.900 -0.065 0.000 0.965 36 Y CA -0.630 57.420 58.100 -0.083 0.000 1.078 36 Y CB 1.728 40.112 38.460 -0.126 0.000 1.193 36 Y HN 0.791 nan 8.280 nan 0.000 0.452 37 H N 3.713 122.798 119.070 0.025 0.000 2.580 37 H HA 0.504 5.049 4.556 -0.019 0.000 0.322 37 H C -1.373 173.956 175.328 0.002 0.000 1.082 37 H CA -0.233 55.811 56.048 -0.006 0.000 1.383 37 H CB 0.533 30.271 29.762 -0.039 0.000 1.450 37 H HN 0.596 nan 8.280 nan 0.000 0.505 38 L N 5.182 126.097 121.223 -0.514 0.000 2.333 38 L HA 0.320 4.649 4.340 -0.018 0.000 0.280 38 L C -0.256 176.309 176.870 -0.509 0.000 1.004 38 L CA -0.774 53.818 54.840 -0.412 0.000 0.820 38 L CB 1.697 43.570 42.059 -0.310 0.000 1.247 38 L HN 0.631 nan 8.230 nan 0.000 0.416 39 E N 5.511 125.525 120.200 -0.308 0.000 2.046 39 E HA 0.401 4.740 4.350 -0.018 0.000 0.279 39 E C -0.689 175.828 176.600 -0.138 0.000 0.989 39 E CA -0.230 56.065 56.400 -0.175 0.000 0.798 39 E CB 1.900 31.573 29.700 -0.046 0.000 1.086 39 E HN 0.461 nan 8.360 nan 0.000 0.399 40 I N 2.890 123.386 120.570 -0.124 0.000 2.354 40 I HA 0.134 4.293 4.170 -0.018 0.000 0.292 40 I C 0.184 176.281 176.117 -0.034 0.000 0.989 40 I CA -0.928 60.304 61.300 -0.113 0.000 1.188 40 I CB 1.181 39.078 38.000 -0.171 0.000 1.342 40 I HN 0.264 nan 8.210 nan 0.000 0.457 41 N N 4.947 123.604 118.700 -0.071 0.000 2.414 41 N HA 0.135 4.864 4.740 -0.018 0.000 0.256 41 N C 0.125 175.589 175.510 -0.075 0.000 1.029 41 N CA -0.282 52.713 53.050 -0.092 0.000 0.948 41 N CB 0.421 38.843 38.487 -0.108 0.000 1.102 41 N HN 0.595 nan 8.380 nan 0.000 0.496 42 H N 1.259 120.279 119.070 -0.083 0.000 2.674 42 H HA 0.435 4.981 4.556 -0.017 0.000 0.274 42 H C -0.287 175.017 175.328 -0.040 0.000 1.121 42 H CA -0.649 55.349 56.048 -0.083 0.000 1.132 42 H CB -0.284 29.450 29.762 -0.046 0.000 1.606 42 H HN 0.426 nan 8.280 nan 0.000 0.558 43 N N 1.269 119.819 118.700 -0.250 0.000 2.710 43 N HA -0.197 4.532 4.740 -0.018 0.000 0.249 43 N C 1.221 176.644 175.510 -0.145 0.000 1.059 43 N CA 1.304 54.250 53.050 -0.173 0.000 0.720 43 N CB -1.417 37.023 38.487 -0.077 0.000 0.983 43 N HN 0.975 nan 8.380 nan 0.000 0.544 44 G N -0.904 107.701 108.800 -0.326 0.000 2.187 44 G HA2 -0.330 3.619 3.960 -0.018 0.000 0.261 44 G HA3 -0.330 3.619 3.960 -0.018 0.000 0.261 44 G C 0.894 175.914 174.900 0.200 0.000 1.000 44 G CA 0.691 45.766 45.100 -0.042 0.000 0.718 44 G HN 0.498 nan 8.290 nan 0.000 0.519 45 L N -1.679 119.739 121.223 0.326 0.000 2.416 45 L HA 0.378 4.707 4.340 -0.018 0.000 0.216 45 L C 1.334 178.398 176.870 0.324 0.000 1.098 45 L CA -0.135 54.861 54.840 0.260 0.000 0.840 45 L CB 0.093 42.250 42.059 0.163 0.000 0.981 45 L HN 0.275 nan 8.230 nan 0.000 0.462 46 F N 2.321 122.394 119.950 0.204 0.000 2.445 46 F HA 0.225 4.741 4.527 -0.018 0.000 0.359 46 F C 0.427 176.205 175.800 -0.036 0.000 1.101 46 F CA -0.392 57.583 58.000 -0.042 0.000 1.177 46 F CB 0.398 39.134 39.000 -0.441 0.000 1.110 46 F HN -0.243 nan 8.300 nan 0.000 0.522 47 K N 7.371 127.433 120.400 -0.563 0.000 2.235 47 K HA 0.317 4.626 4.320 -0.018 0.000 0.266 47 K C -1.445 174.835 176.600 -0.535 0.000 0.980 47 K CA -0.519 55.319 56.287 -0.749 0.000 0.849 47 K CB 1.817 33.581 32.500 -1.227 0.000 1.098 47 K HN 0.742 nan 8.250 nan 0.000 0.445 48 Y N -0.323 119.795 120.300 -0.302 0.000 2.592 48 Y HA 0.480 5.018 4.550 -0.020 0.000 0.334 48 Y C -1.442 174.715 175.900 0.427 0.000 1.136 48 Y CA -1.283 56.972 58.100 0.258 0.000 1.042 48 Y CB 0.779 39.395 38.460 0.261 0.000 1.325 48 Y HN 0.317 nan 8.280 nan 0.000 0.457 49 L N 2.357 123.928 121.223 0.580 0.000 2.375 49 L HA 0.481 4.810 4.340 -0.018 0.000 0.268 49 L C -0.177 176.789 176.870 0.159 0.000 1.058 49 L CA -1.167 53.746 54.840 0.123 0.000 0.803 49 L CB 1.088 43.072 42.059 -0.125 0.000 1.212 49 L HN 0.644 nan 8.230 nan 0.000 0.451 50 E N 0.894 121.168 120.200 0.123 0.000 2.452 50 E HA 0.272 4.612 4.350 -0.018 0.000 0.261 50 E C 0.828 177.570 176.600 0.237 0.000 0.987 50 E CA 1.302 57.835 56.400 0.222 0.000 0.926 50 E CB 0.351 30.193 29.700 0.236 0.000 0.934 50 E HN 0.752 nan 8.360 nan 0.000 0.452 51 G N 2.228 111.123 108.800 0.158 0.000 2.213 51 G HA2 -0.277 3.672 3.960 -0.018 0.000 0.236 51 G HA3 -0.277 3.672 3.960 -0.018 0.000 0.236 51 G C 0.017 175.041 174.900 0.206 0.000 0.991 51 G CA 0.023 45.210 45.100 0.146 0.000 0.629 51 G HN 0.678 nan 8.290 nan 0.000 0.517 52 H N 1.276 120.478 119.070 0.219 0.000 2.607 52 H HA 0.522 5.065 4.556 -0.022 0.000 0.367 52 H C 1.090 176.483 175.328 0.109 0.000 1.181 52 H CA 0.564 56.720 56.048 0.179 0.000 1.402 52 H CB 0.971 30.866 29.762 0.221 0.000 1.474 52 H HN 0.383 nan 8.280 nan 0.000 0.596 53 T N -0.880 113.829 114.554 0.258 0.000 2.950 53 T HA 0.518 4.857 4.350 -0.018 0.000 0.288 53 T C -0.084 174.729 174.700 0.189 0.000 1.035 53 T CA -0.970 61.218 62.100 0.146 0.000 1.028 53 T CB 0.870 69.789 68.868 0.086 0.000 1.109 53 T HN 0.779 nan 8.240 nan 0.000 0.514 54 C N -0.075 119.306 119.300 0.134 0.000 2.634 54 C HA 0.966 5.415 4.460 -0.018 0.000 0.313 54 C C 0.632 175.731 174.990 0.181 0.000 1.198 54 C CA -0.604 58.511 59.018 0.162 0.000 1.605 54 C CB 0.578 28.195 27.740 -0.206 0.000 2.196 54 C HN 1.275 nan 8.230 nan 0.000 0.486 55 G N 2.267 111.229 108.800 0.270 0.000 2.332 55 G HA2 0.617 4.566 3.960 -0.018 0.000 0.310 55 G HA3 0.617 4.566 3.960 -0.018 0.000 0.310 55 G C -0.769 174.201 174.900 0.116 0.000 1.123 55 G CA -0.592 44.607 45.100 0.165 0.000 0.873 55 G HN 0.902 nan 8.290 nan 0.000 0.460 56 I N 2.500 123.153 120.570 0.138 0.000 2.354 56 I HA 0.272 4.431 4.170 -0.018 0.000 0.292 56 I C -0.130 176.030 176.117 0.071 0.000 0.989 56 I CA -0.577 60.789 61.300 0.109 0.000 1.188 56 I CB 1.868 39.966 38.000 0.164 0.000 1.342 56 I HN 0.240 nan 8.210 nan 0.000 0.457 57 I N 8.567 129.157 120.570 0.033 0.000 2.291 57 I HA 0.244 4.403 4.170 -0.018 0.000 0.292 57 I C -2.199 173.778 176.117 -0.233 0.000 1.064 57 I CA -1.823 59.480 61.300 0.005 0.000 1.269 57 I CB 0.535 38.607 38.000 0.120 0.000 1.418 57 I HN 0.211 nan 8.210 nan 0.000 0.485 58 P HA 0.063 nan 4.420 nan 0.000 0.271 58 P C -0.705 176.117 177.300 -0.797 0.000 1.220 58 P CA 0.250 62.641 63.100 -1.181 0.000 0.768 58 P CB 0.099 31.209 31.700 -0.983 0.000 0.848 59 Y N -1.394 118.273 120.300 -1.056 0.000 4.729 59 Y HA -0.303 4.236 4.550 -0.018 0.000 0.239 59 Y C 0.847 176.648 175.900 -0.165 0.000 1.043 59 Y CA 0.058 57.938 58.100 -0.366 0.000 2.045 59 Y CB -2.928 35.410 38.460 -0.203 0.000 1.599 59 Y HN 0.343 nan 8.280 nan 0.000 0.655 99 C N 2.120 121.503 119.300 0.140 0.000 2.335 99 C HA 0.676 5.125 4.460 -0.018 0.000 0.318 99 C C 0.990 176.064 174.990 0.139 0.000 1.150 99 C CA -0.850 58.232 59.018 0.106 0.000 1.466 99 C CB 0.552 28.317 27.740 0.043 0.000 2.024 99 C HN 0.777 nan 8.230 nan 0.000 0.429 100 A N 3.691 126.555 122.820 0.074 0.000 2.371 100 A HA 0.789 5.098 4.320 -0.018 0.000 0.257 100 A C 0.012 177.596 177.584 0.001 0.000 1.089 100 A CA -0.137 51.931 52.037 0.052 0.000 0.794 100 A CB 0.493 19.518 19.000 0.042 0.000 1.029 100 A HN 0.848 nan 8.150 nan 0.000 0.488 101 R N 0.166 120.661 120.500 -0.009 0.000 2.711 101 R HA 0.646 4.975 4.340 -0.018 0.000 0.284 101 R C -1.012 175.068 176.300 -0.368 0.000 0.968 101 R CA -0.394 55.601 56.100 -0.176 0.000 0.924 101 R CB 1.482 31.706 30.300 -0.126 0.000 1.162 101 R HN 0.675 nan 8.270 nan 0.000 0.465 102 L N 2.941 123.816 121.223 -0.580 0.000 2.325 102 L HA 0.504 4.833 4.340 -0.018 0.000 0.279 102 L C -0.891 175.424 176.870 -0.925 0.000 1.054 102 L CA -0.496 54.033 54.840 -0.518 0.000 0.804 102 L CB 0.689 42.548 42.059 -0.333 0.000 1.200 102 L HN 0.534 nan 8.230 nan 0.000 0.436 103 Y N 0.204 120.437 120.300 -0.112 0.000 2.386 103 Y HA 0.261 4.801 4.550 -0.016 0.000 0.334 103 Y C 0.174 176.011 175.900 -0.104 0.000 1.002 103 Y CA -0.825 57.195 58.100 -0.133 0.000 1.068 103 Y CB 2.105 40.499 38.460 -0.111 0.000 1.203 103 Y HN 0.469 nan 8.280 nan 0.000 0.443 104 S N 3.744 119.456 115.700 0.020 0.000 2.549 104 S HA 0.262 4.721 4.470 -0.018 0.000 0.286 104 S C 0.013 174.601 174.600 -0.020 0.000 1.314 104 S CA -0.325 57.870 58.200 -0.009 0.000 1.062 104 S CB 0.054 63.224 63.200 -0.049 0.000 0.865 104 S HN 0.417 nan 8.310 nan 0.000 0.498 105 I N 2.943 123.478 120.570 -0.059 0.000 2.416 105 I HA 0.068 4.227 4.170 -0.018 0.000 0.288 105 I C 1.294 177.355 176.117 -0.093 0.000 1.051 105 I CA -0.057 61.169 61.300 -0.124 0.000 1.375 105 I CB 1.222 39.039 38.000 -0.306 0.000 1.407 105 I HN 0.783 nan 8.210 nan 0.000 0.516 106 S N 2.240 117.899 115.700 -0.070 0.000 2.524 106 S HA 0.100 4.559 4.470 -0.018 0.000 0.215 106 S C 0.688 175.236 174.600 -0.087 0.000 0.986 106 S CA -0.283 57.830 58.200 -0.145 0.000 0.911 106 S CB -0.084 62.996 63.200 -0.200 0.000 0.805 106 S HN 0.670 nan 8.310 nan 0.000 0.501 107 S N 1.985 117.710 115.700 0.041 0.000 2.693 107 S HA 0.703 5.162 4.470 -0.018 0.000 0.276 107 S C 0.149 174.889 174.600 0.233 0.000 1.192 107 S CA -0.258 58.029 58.200 0.145 0.000 0.994 107 S CB 1.145 64.463 63.200 0.195 0.000 1.012 107 S HN 0.582 nan 8.310 nan 0.000 0.550 108 S N -0.281 115.568 115.700 0.247 0.000 2.681 108 S HA 0.403 4.862 4.470 -0.018 0.000 0.299 108 S C 0.670 175.375 174.600 0.175 0.000 1.113 108 S CA -0.873 57.462 58.200 0.226 0.000 1.013 108 S CB 0.507 63.816 63.200 0.181 0.000 1.076 108 S HN 0.795 nan 8.310 nan 0.000 0.534 109 N N 1.466 120.159 118.700 -0.012 0.000 2.060 109 N HA -0.223 4.506 4.740 -0.018 0.000 0.195 109 N C 0.811 176.299 175.510 -0.037 0.000 1.028 109 N CA 1.885 54.820 53.050 -0.192 0.000 0.861 109 N CB -0.441 37.935 38.487 -0.185 0.000 1.029 109 N HN 0.826 nan 8.380 nan 0.000 0.428 110 N N -0.062 118.650 118.700 0.019 0.000 2.370 110 N HA 0.060 4.789 4.740 -0.018 0.000 0.198 110 N C -0.471 175.068 175.510 0.048 0.000 1.156 110 N CA 0.224 53.290 53.050 0.027 0.000 0.839 110 N CB 0.064 38.562 38.487 0.019 0.000 0.989 110 N HN 0.217 nan 8.380 nan 0.000 0.468 111 M N 0.348 120.004 119.600 0.093 0.000 2.216 111 M HA 0.128 4.597 4.480 -0.018 0.000 0.356 111 M C 1.392 177.759 176.300 0.113 0.000 1.205 111 M CA -0.273 55.089 55.300 0.103 0.000 1.122 111 M CB 1.615 34.306 32.600 0.152 0.000 1.571 111 M HN 0.133 nan 8.290 nan 0.000 0.464 112 E N 2.587 122.820 120.200 0.056 0.000 2.035 112 E HA -0.197 4.142 4.350 -0.018 0.000 0.204 112 E C 0.225 176.827 176.600 0.003 0.000 1.025 112 E CA 1.415 57.819 56.400 0.007 0.000 0.835 112 E CB 0.321 30.006 29.700 -0.025 0.000 0.764 112 E HN 0.621 nan 8.360 nan 0.000 0.457 113 N N 0.311 119.038 118.700 0.045 0.000 2.408 113 N HA 0.228 4.957 4.740 -0.018 0.000 0.260 113 N C -0.217 175.456 175.510 0.272 0.000 1.242 113 N CA -0.233 52.874 53.050 0.095 0.000 0.959 113 N CB 0.922 39.436 38.487 0.044 0.000 1.201 113 N HN 0.080 nan 8.380 nan 0.000 0.511 114 L N -1.875 119.519 121.223 0.285 0.000 2.332 114 L HA 0.814 5.143 4.340 -0.018 0.000 0.269 114 L C 0.256 177.117 176.870 -0.014 0.000 1.016 114 L CA -0.719 54.192 54.840 0.118 0.000 0.809 114 L CB 1.394 43.370 42.059 -0.139 0.000 1.280 114 L HN 0.614 nan 8.230 nan 0.000 0.447 115 S N -0.057 115.617 115.700 -0.044 0.000 2.661 115 S HA 0.957 5.416 4.470 -0.018 0.000 0.285 115 S C -0.968 173.573 174.600 -0.099 0.000 1.138 115 S CA -0.670 57.476 58.200 -0.090 0.000 0.855 115 S CB 1.842 65.098 63.200 0.093 0.000 1.136 115 S HN 0.842 nan 8.310 nan 0.000 0.484 116 V N -0.045 119.792 119.914 -0.129 0.000 3.077 116 V HA 0.792 4.901 4.120 -0.018 0.000 0.299 116 V C -1.126 174.972 176.094 0.007 0.000 1.276 116 V CA -0.228 62.034 62.300 -0.064 0.000 0.993 116 V CB 2.177 33.904 31.823 -0.160 0.000 1.076 116 V HN 1.491 nan 8.190 nan 0.000 0.434 117 A N 5.752 128.635 122.820 0.104 0.000 2.311 117 A HA 0.902 5.211 4.320 -0.018 0.000 0.306 117 A C -1.020 176.587 177.584 0.039 0.000 1.189 117 A CA -0.374 51.735 52.037 0.121 0.000 0.791 117 A CB 0.677 19.834 19.000 0.261 0.000 1.172 117 A HN 0.689 nan 8.150 nan 0.000 0.481 118 I N 2.505 123.056 120.570 -0.031 0.000 2.410 118 I HA 0.287 4.446 4.170 -0.018 0.000 0.286 118 I C 0.108 176.240 176.117 0.025 0.000 1.009 118 I CA -0.568 60.689 61.300 -0.072 0.000 1.111 118 I CB 1.892 39.704 38.000 -0.314 0.000 1.262 118 I HN 0.704 nan 8.210 nan 0.000 0.443 119 K N 6.538 126.995 120.400 0.095 0.000 2.298 119 K HA 0.329 4.638 4.320 -0.018 0.000 0.280 119 K C -0.372 176.310 176.600 0.135 0.000 1.032 119 K CA -0.522 55.825 56.287 0.100 0.000 0.958 119 K CB 0.801 33.390 32.500 0.149 0.000 0.978 119 K HN 0.441 nan 8.250 nan 0.000 0.472 120 I N 4.983 125.619 120.570 0.109 0.000 2.363 120 I HA 0.010 4.169 4.170 -0.018 0.000 0.292 120 I C 0.118 176.378 176.117 0.238 0.000 1.075 120 I CA -0.135 61.266 61.300 0.169 0.000 1.333 120 I CB 0.097 38.183 38.000 0.144 0.000 1.415 120 I HN 0.679 nan 8.210 nan 0.000 0.502 121 H N 7.744 126.936 119.070 0.204 0.000 2.723 121 H HA 0.381 4.927 4.556 -0.018 0.000 0.294 121 H C -0.805 174.679 175.328 0.259 0.000 1.079 121 H CA -0.191 55.984 56.048 0.211 0.000 1.411 121 H CB 0.480 30.364 29.762 0.202 0.000 1.439 121 H HN 0.479 nan 8.280 nan 0.000 0.474 122 K N 5.194 125.528 120.400 -0.111 0.000 2.422 122 K HA 0.265 4.574 4.320 -0.018 0.000 0.251 122 K C -1.472 175.095 176.600 -0.055 0.000 0.933 122 K CA -1.131 55.119 56.287 -0.061 0.000 0.798 122 K CB 1.943 34.373 32.500 -0.117 0.000 1.238 122 K HN 0.403 nan 8.250 nan 0.000 0.428 123 Y N -1.187 118.984 120.300 -0.215 0.000 2.562 123 Y HA 0.467 5.006 4.550 -0.018 0.000 0.343 123 Y C 0.051 175.962 175.900 0.019 0.000 1.025 123 Y CA -2.431 55.607 58.100 -0.103 0.000 1.082 123 Y CB 0.171 38.572 38.460 -0.098 0.000 1.264 123 Y HN 0.616 nan 8.280 nan 0.000 0.478 124 E N 1.306 121.631 120.200 0.209 0.000 2.558 124 E HA 0.353 4.692 4.350 -0.018 0.000 0.255 124 E C -0.233 176.408 176.600 0.068 0.000 0.968 124 E CA 0.868 57.390 56.400 0.203 0.000 0.939 124 E CB 0.271 30.083 29.700 0.185 0.000 0.921 124 E HN 0.896 nan 8.360 nan 0.000 0.477 134 N N -0.632 117.976 118.700 -0.154 0.000 2.354 134 N HA 0.588 5.317 4.740 -0.018 0.000 0.246 134 N C -1.344 174.032 175.510 -0.224 0.000 1.285 134 N CA 0.308 53.288 53.050 -0.117 0.000 0.925 134 N CB 0.106 38.652 38.487 0.098 0.000 1.174 134 N HN 0.572 nan 8.380 nan 0.000 0.478 135 Y N -1.161 119.247 120.300 0.181 0.000 2.485 135 Y HA 0.470 5.009 4.550 -0.019 0.000 0.345 135 Y C 1.100 177.157 175.900 0.262 0.000 0.998 135 Y CA -1.210 57.011 58.100 0.201 0.000 1.059 135 Y CB 1.606 40.165 38.460 0.165 0.000 1.234 135 Y HN 0.549 nan 8.280 nan 0.000 0.461 136 G N 0.459 109.576 108.800 0.528 0.000 2.636 136 G HA2 -0.085 3.864 3.960 -0.018 0.000 0.246 136 G HA3 -0.085 3.864 3.960 -0.018 0.000 0.246 136 G C 0.184 175.309 174.900 0.375 0.000 1.216 136 G CA 0.005 45.366 45.100 0.436 0.000 0.854 136 G HN 0.813 nan 8.290 nan 0.000 0.572 137 Y N 0.328 120.745 120.300 0.196 0.000 2.070 137 Y HA -0.220 4.319 4.550 -0.019 0.000 0.280 137 Y C 2.754 178.794 175.900 0.232 0.000 1.148 137 Y CA 1.979 60.201 58.100 0.205 0.000 1.125 137 Y CB -0.663 37.881 38.460 0.140 0.000 0.975 137 Y HN 0.440 nan 8.280 nan 0.000 0.492 138 C N -0.481 118.858 119.300 0.064 0.000 2.446 138 C HA -0.031 4.418 4.460 -0.018 0.000 0.279 138 C C 2.876 177.908 174.990 0.069 0.000 1.366 138 C CA 1.371 60.386 59.018 -0.006 0.000 1.763 138 C CB -1.577 26.255 27.740 0.152 0.000 1.929 138 C HN 0.679 nan 8.230 nan 0.000 0.509 139 S N 0.628 116.403 115.700 0.125 0.000 2.356 139 S HA -0.057 4.402 4.470 -0.018 0.000 0.223 139 S C 2.036 176.605 174.600 -0.053 0.000 1.032 139 S CA 1.641 59.894 58.200 0.088 0.000 1.005 139 S CB -0.848 62.489 63.200 0.227 0.000 0.867 139 S HN 0.820 nan 8.310 nan 0.000 0.449 140 G N 0.794 109.598 108.800 0.007 0.000 2.440 140 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.218 140 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.218 140 G C 1.263 176.111 174.900 -0.086 0.000 1.154 140 G CA 0.919 45.964 45.100 -0.093 0.000 0.767 140 G HN 0.513 nan 8.290 nan 0.000 0.552 141 F N 1.420 121.227 119.950 -0.237 0.000 2.146 141 F HA -0.019 4.497 4.527 -0.018 0.000 0.298 141 F C 2.348 177.935 175.800 -0.355 0.000 1.096 141 F CA 0.860 58.590 58.000 -0.449 0.000 1.275 141 F CB -0.056 38.407 39.000 -0.895 0.000 1.008 141 F HN 0.014 nan 8.300 nan 0.000 0.480 142 I N 0.708 121.003 120.570 -0.459 0.000 2.286 142 I HA -0.239 3.920 4.170 -0.018 0.000 0.248 142 I C 2.415 178.226 176.117 -0.509 0.000 1.115 142 I CA 1.187 62.165 61.300 -0.537 0.000 1.392 142 I CB -1.442 36.378 38.000 -0.300 0.000 1.065 142 I HN 0.176 nan 8.210 nan 0.000 0.418 143 K N 1.121 121.285 120.400 -0.394 0.000 2.103 143 K HA -0.158 4.152 4.320 -0.018 0.000 0.207 143 K C 1.268 177.638 176.600 -0.383 0.000 1.048 143 K CA 1.177 57.236 56.287 -0.380 0.000 0.930 143 K CB -0.109 32.109 32.500 -0.471 0.000 0.716 143 K HN 0.364 nan 8.250 nan 0.000 0.444 144 N N 0.526 119.005 118.700 -0.368 0.000 2.280 144 N HA -0.013 4.716 4.740 -0.018 0.000 0.192 144 N C 0.018 175.320 175.510 -0.346 0.000 1.109 144 N CA -0.127 52.752 53.050 -0.284 0.000 0.855 144 N CB 0.207 38.598 38.487 -0.161 0.000 0.974 144 N HN 0.018 nan 8.380 nan 0.000 0.482 145 L N 1.408 122.327 121.223 -0.507 0.000 2.456 145 L HA 0.120 4.450 4.340 -0.018 0.000 0.272 145 L C 0.276 176.927 176.870 -0.365 0.000 1.189 145 L CA 0.601 55.134 54.840 -0.513 0.000 0.846 145 L CB 0.385 42.045 42.059 -0.665 0.000 1.111 145 L HN -0.091 nan 8.230 nan 0.000 0.475 146 K N 4.367 124.604 120.400 -0.273 0.000 2.350 146 K HA 0.513 4.822 4.320 -0.018 0.000 0.241 146 K C -0.657 175.834 176.600 -0.182 0.000 0.994 146 K CA -1.009 55.154 56.287 -0.207 0.000 0.839 146 K CB 2.057 34.469 32.500 -0.147 0.000 1.244 146 K HN 0.671 nan 8.250 nan 0.000 0.443 147 I N 0.244 120.724 120.570 -0.149 0.000 2.692 147 I HA 0.049 4.208 4.170 -0.018 0.000 0.284 147 I C -0.197 175.857 176.117 -0.106 0.000 1.159 147 I CA 0.149 61.372 61.300 -0.128 0.000 1.423 147 I CB 0.362 38.300 38.000 -0.102 0.000 1.380 147 I HN 0.739 nan 8.210 nan 0.000 0.580 148 N N 2.176 120.814 118.700 -0.104 0.000 2.984 148 N HA -0.171 4.558 4.740 -0.018 0.000 0.227 148 N C -0.853 174.605 175.510 -0.086 0.000 0.903 148 N CA 1.275 54.273 53.050 -0.087 0.000 0.995 148 N CB -1.359 37.088 38.487 -0.067 0.000 1.065 148 N HN 0.789 nan 8.380 nan 0.000 0.585 149 D N 1.303 121.641 120.400 -0.104 0.000 2.341 149 D HA 0.180 4.809 4.640 -0.018 0.000 0.245 149 D C 0.195 176.441 176.300 -0.090 0.000 1.106 149 D CA 0.083 54.031 54.000 -0.086 0.000 0.905 149 D CB 0.415 41.147 40.800 -0.114 0.000 1.202 149 D HN 0.031 nan 8.370 nan 0.000 0.426 150 D N 0.650 121.020 120.400 -0.050 0.000 2.399 150 D HA 0.341 4.970 4.640 -0.018 0.000 0.241 150 D C -0.001 176.240 176.300 -0.099 0.000 1.133 150 D CA 0.158 54.085 54.000 -0.121 0.000 0.890 150 D CB 0.893 41.659 40.800 -0.058 0.000 1.201 150 D HN 0.252 nan 8.370 nan 0.000 0.432 151 I N 1.189 121.578 120.570 -0.303 0.000 2.692 151 I HA 0.256 4.415 4.170 -0.018 0.000 0.293 151 I C -1.693 174.173 176.117 -0.417 0.000 1.200 151 I CA -0.822 60.386 61.300 -0.154 0.000 1.036 151 I CB 1.307 39.246 38.000 -0.102 0.000 1.258 151 I HN 0.176 nan 8.210 nan 0.000 0.421 152 Y N 6.751 126.974 120.300 -0.129 0.000 2.335 152 Y HA 0.616 5.155 4.550 -0.019 0.000 0.338 152 Y C -0.595 175.183 175.900 -0.204 0.000 0.977 152 Y CA -0.591 57.356 58.100 -0.254 0.000 1.114 152 Y CB 1.641 39.796 38.460 -0.509 0.000 1.182 152 Y HN 0.264 nan 8.280 nan 0.000 0.463 153 L N 3.320 124.475 121.223 -0.112 0.000 2.346 153 L HA 0.701 5.030 4.340 -0.018 0.000 0.274 153 L C 0.003 176.911 176.870 0.064 0.000 1.007 153 L CA -0.867 53.916 54.840 -0.094 0.000 0.818 153 L CB 2.347 44.206 42.059 -0.334 0.000 1.284 153 L HN 0.683 nan 8.230 nan 0.000 0.424 154 T N -0.960 113.709 114.554 0.192 0.000 2.918 154 T HA 0.936 5.275 4.350 -0.018 0.000 0.286 154 T C -0.046 174.860 174.700 0.343 0.000 1.026 154 T CA -0.146 62.150 62.100 0.327 0.000 1.031 154 T CB 2.227 71.312 68.868 0.362 0.000 1.046 154 T HN 1.028 nan 8.240 nan 0.000 0.479 155 G N 0.270 109.096 108.800 0.044 0.000 2.340 155 G HA2 0.528 4.477 3.960 -0.018 0.000 0.282 155 G HA3 0.528 4.477 3.960 -0.018 0.000 0.282 155 G C -0.519 174.119 174.900 -0.437 0.000 1.312 155 G CA -0.317 44.454 45.100 -0.549 0.000 0.942 155 G HN 1.277 nan 8.290 nan 0.000 0.495 156 A N -0.449 122.033 122.820 -0.564 0.000 2.313 156 A HA 0.742 5.052 4.320 -0.018 0.000 0.261 156 A C -0.034 177.130 177.584 -0.701 0.000 1.090 156 A CA -0.054 51.672 52.037 -0.518 0.000 0.807 156 A CB 0.241 18.961 19.000 -0.467 0.000 1.055 156 A HN 0.924 nan 8.150 nan 0.000 0.492 157 H N -0.676 118.286 119.070 -0.180 0.000 2.690 157 H HA 0.638 5.181 4.556 -0.021 0.000 0.368 157 H C 0.476 175.731 175.328 -0.123 0.000 1.150 157 H CA 0.363 56.317 56.048 -0.157 0.000 1.174 157 H CB 1.559 31.296 29.762 -0.042 0.000 1.684 157 H HN 1.557 nan 8.280 nan 0.000 0.538 158 G N 0.361 109.143 108.800 -0.030 0.000 2.592 158 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.684 158 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.684 158 G C -1.382 173.454 174.900 -0.106 0.000 1.291 158 G CA -0.583 44.559 45.100 0.070 0.000 0.891 158 G HN 0.579 nan 8.290 nan 0.000 0.544 159 Y N -1.254 119.260 120.300 0.356 0.000 2.779 159 Y HA 0.384 4.950 4.550 0.026 0.000 0.251 159 Y C 0.872 176.989 175.900 0.362 0.000 1.145 159 Y CA -0.612 57.681 58.100 0.322 0.000 1.201 159 Y CB 0.700 39.306 38.460 0.243 0.000 1.281 159 Y HN 0.463 nan 8.280 nan 0.000 0.563 160 F N 3.089 123.232 119.950 0.322 0.000 2.659 160 F HA 0.292 4.803 4.527 -0.026 0.000 0.360 160 F C 0.032 176.058 175.800 0.378 0.000 1.218 160 F CA -0.545 57.662 58.000 0.345 0.000 1.317 160 F CB -0.649 38.517 39.000 0.277 0.000 1.697 160 F HN 0.053 nan 8.300 nan 0.000 0.637 161 N N 2.174 120.996 118.700 0.203 0.000 2.525 161 N HA 0.441 5.170 4.740 -0.018 0.000 0.288 161 N C -0.592 174.798 175.510 -0.200 0.000 1.242 161 N CA -0.667 52.401 53.050 0.031 0.000 0.905 161 N CB 1.507 39.971 38.487 -0.038 0.000 1.258 161 N HN 0.169 nan 8.380 nan 0.000 0.551 162 L N 1.134 122.072 121.223 -0.475 0.000 2.418 162 L HA 0.353 4.683 4.340 -0.018 0.000 0.265 162 L C -1.903 174.872 176.870 -0.159 0.000 1.143 162 L CA -1.548 52.996 54.840 -0.493 0.000 0.809 162 L CB 0.018 41.673 42.059 -0.674 0.000 1.124 162 L HN 0.260 nan 8.230 nan 0.000 0.456 163 P HA 0.079 nan 4.420 nan 0.000 0.271 163 P C 0.061 177.356 177.300 -0.009 0.000 1.216 163 P CA -0.383 62.727 63.100 0.017 0.000 0.776 163 P CB 0.317 32.060 31.700 0.072 0.000 0.881 164 N N 2.369 121.063 118.700 -0.010 0.000 2.348 164 N HA -0.179 4.550 4.740 -0.018 0.000 0.185 164 N C 0.483 175.986 175.510 -0.012 0.000 1.019 164 N CA 0.969 54.006 53.050 -0.021 0.000 0.880 164 N CB -0.364 38.112 38.487 -0.018 0.000 0.965 164 N HN 0.531 nan 8.380 nan 0.000 0.437 165 D N 0.819 121.220 120.400 0.002 0.000 2.340 165 D HA 0.096 4.725 4.640 -0.018 0.000 0.220 165 D C 1.654 177.968 176.300 0.023 0.000 1.039 165 D CA 0.170 54.174 54.000 0.007 0.000 0.866 165 D CB 0.054 40.856 40.800 0.003 0.000 0.913 165 D HN 0.252 nan 8.370 nan 0.000 0.523 166 A N 1.962 124.803 122.820 0.036 0.000 1.896 166 A HA -0.234 4.075 4.320 -0.018 0.000 0.220 166 A C 2.315 179.985 177.584 0.143 0.000 1.206 166 A CA 1.567 53.662 52.037 0.097 0.000 0.647 166 A CB -0.828 18.226 19.000 0.089 0.000 0.828 166 A HN 0.326 nan 8.150 nan 0.000 0.455 167 I N -1.581 119.043 120.570 0.090 0.000 2.406 167 I HA -0.190 3.969 4.170 -0.018 0.000 0.249 167 I C 2.712 178.882 176.117 0.088 0.000 1.122 167 I CA 1.480 62.862 61.300 0.137 0.000 1.431 167 I CB -0.273 37.762 38.000 0.058 0.000 1.087 167 I HN 0.469 nan 8.210 nan 0.000 0.424 168 Q N 1.598 121.424 119.800 0.043 0.000 2.046 168 Q HA -0.152 4.177 4.340 -0.018 0.000 0.200 168 Q C 1.933 177.934 176.000 0.002 0.000 0.975 168 Q CA 1.603 57.416 55.803 0.017 0.000 0.836 168 Q CB 0.134 28.877 28.738 0.007 0.000 0.896 168 Q HN 0.287 nan 8.270 nan 0.000 0.428 169 K N 0.078 120.480 120.400 0.004 0.000 2.459 169 K HA 0.053 4.362 4.320 -0.018 0.000 0.193 169 K C -0.074 176.499 176.600 -0.045 0.000 1.030 169 K CA 0.411 56.685 56.287 -0.022 0.000 1.026 169 K CB 0.209 32.694 32.500 -0.026 0.000 0.809 169 K HN 0.272 nan 8.250 nan 0.000 0.504 170 N N 1.862 120.544 118.700 -0.029 0.000 2.735 170 N HA -0.119 4.610 4.740 -0.018 0.000 0.248 170 N C -0.856 174.580 175.510 -0.123 0.000 1.083 170 N CA 1.025 53.991 53.050 -0.140 0.000 0.703 170 N CB -1.797 36.554 38.487 -0.226 0.000 1.005 170 N HN 0.191 nan 8.380 nan 0.000 0.550 171 T N 1.196 115.725 114.554 -0.042 0.000 2.923 171 T HA -0.018 4.321 4.350 -0.018 0.000 0.304 171 T C 0.886 175.350 174.700 -0.393 0.000 1.044 171 T CA 0.237 62.190 62.100 -0.246 0.000 1.141 171 T CB 0.458 69.101 68.868 -0.374 0.000 1.023 171 T HN 0.241 nan 8.240 nan 0.000 0.533 172 N N 1.117 119.576 118.700 -0.403 0.000 2.515 172 N HA 0.571 5.300 4.740 -0.018 0.000 0.279 172 N C -0.974 174.199 175.510 -0.561 0.000 1.164 172 N CA -0.452 52.414 53.050 -0.306 0.000 0.982 172 N CB 0.787 39.221 38.487 -0.088 0.000 1.170 172 N HN 0.463 nan 8.380 nan 0.000 0.474 173 F N 0.694 120.589 119.950 -0.091 0.000 2.565 173 F HA 0.524 5.038 4.527 -0.022 0.000 0.313 173 F C -0.375 175.231 175.800 -0.323 0.000 1.091 173 F CA -0.875 56.987 58.000 -0.231 0.000 0.915 173 F CB 1.442 40.073 39.000 -0.615 0.000 1.208 173 F HN 0.121 nan 8.300 nan 0.000 0.453 174 I N 3.330 123.949 120.570 0.082 0.000 2.378 174 I HA 0.358 4.517 4.170 -0.018 0.000 0.291 174 I C -1.117 175.128 176.117 0.213 0.000 0.992 174 I CA -0.424 60.919 61.300 0.071 0.000 1.154 174 I CB 1.300 39.415 38.000 0.191 0.000 1.315 174 I HN 0.444 nan 8.210 nan 0.000 0.448 175 F N 6.676 126.636 119.950 0.017 0.000 2.426 175 F HA 0.563 5.078 4.527 -0.020 0.000 0.348 175 F C 0.025 175.785 175.800 -0.066 0.000 1.124 175 F CA -0.878 56.913 58.000 -0.349 0.000 1.008 175 F CB 1.498 39.821 39.000 -1.129 0.000 1.139 175 F HN 0.200 nan 8.300 nan 0.000 0.452 176 I N 3.288 124.088 120.570 0.382 0.000 2.404 176 I HA 0.719 4.878 4.170 -0.018 0.000 0.293 176 I C -0.379 176.054 176.117 0.526 0.000 0.992 176 I CA -0.413 61.151 61.300 0.439 0.000 1.149 176 I CB 1.807 40.032 38.000 0.376 0.000 1.315 176 I HN 0.674 nan 8.210 nan 0.000 0.446 177 A N 3.656 126.760 122.820 0.473 0.000 2.572 177 A HA 0.908 5.217 4.320 -0.018 0.000 0.295 177 A C -0.698 177.165 177.584 0.465 0.000 1.072 177 A CA -0.563 51.743 52.037 0.448 0.000 0.691 177 A CB 1.922 21.159 19.000 0.396 0.000 1.291 177 A HN 0.629 nan 8.150 nan 0.000 0.404 178 T N -1.133 113.640 114.554 0.365 0.000 2.912 178 T HA 0.722 5.061 4.350 -0.018 0.000 0.299 178 T C 0.852 175.772 174.700 0.367 0.000 1.052 178 T CA 0.368 62.681 62.100 0.356 0.000 0.996 178 T CB 1.112 70.087 68.868 0.177 0.000 1.070 178 T HN 2.631 nan 8.240 nan 0.000 0.465 179 G N 2.673 111.703 108.800 0.383 0.000 2.660 179 G HA2 -0.400 3.549 3.960 -0.018 0.000 0.321 179 G HA3 -0.400 3.549 3.960 -0.018 0.000 0.321 179 G C 1.163 176.301 174.900 0.398 0.000 1.246 179 G CA 1.704 47.000 45.100 0.326 0.000 1.000 179 G HN 2.010 nan 8.290 nan 0.000 0.550 180 T N -0.709 114.025 114.554 0.300 0.000 3.160 180 T HA 0.352 4.691 4.350 -0.018 0.000 0.257 180 T C 2.161 176.996 174.700 0.225 0.000 1.147 180 T CA 1.322 63.591 62.100 0.281 0.000 1.064 180 T CB -0.030 69.012 68.868 0.290 0.000 0.949 180 T HN 1.584 nan 8.240 nan 0.000 0.526 181 G N 1.086 109.996 108.800 0.183 0.000 2.776 181 G HA2 0.030 3.979 3.960 -0.018 0.000 0.209 181 G HA3 0.030 3.979 3.960 -0.018 0.000 0.209 181 G C 1.156 175.955 174.900 -0.168 0.000 1.145 181 G CA 0.091 45.205 45.100 0.023 0.000 0.791 181 G HN 0.539 nan 8.290 nan 0.000 0.530 182 I N 0.301 120.806 120.570 -0.109 0.000 2.617 182 I HA -0.006 4.153 4.170 -0.018 0.000 0.256 182 I C 2.719 178.692 176.117 -0.241 0.000 1.167 182 I CA 0.777 61.936 61.300 -0.235 0.000 1.469 182 I CB -0.088 37.683 38.000 -0.381 0.000 1.098 182 I HN 0.075 nan 8.210 nan 0.000 0.436 183 S N 1.744 117.367 115.700 -0.128 0.000 2.389 183 S HA -0.168 4.291 4.470 -0.018 0.000 0.229 183 S C -0.477 173.895 174.600 -0.379 0.000 1.048 183 S CA 2.411 60.512 58.200 -0.165 0.000 1.117 183 S CB -1.535 61.658 63.200 -0.012 0.000 1.020 183 S HN 0.427 nan 8.310 nan 0.000 0.430 184 P HA -0.082 nan 4.420 nan 0.000 0.222 184 P C 0.666 177.275 177.300 -1.152 0.000 1.147 184 P CA 1.171 63.817 63.100 -0.755 0.000 0.790 184 P CB -0.191 31.114 31.700 -0.659 0.000 0.780 185 Y N -0.201 119.607 120.300 -0.819 0.000 2.263 185 Y HA -0.067 4.471 4.550 -0.020 0.000 0.292 185 Y C 2.555 178.117 175.900 -0.563 0.000 1.130 185 Y CA -0.075 57.492 58.100 -0.890 0.000 1.179 185 Y CB -1.390 36.681 38.460 -0.649 0.000 0.998 185 Y HN -0.142 nan 8.280 nan 0.000 0.532 186 I N -0.262 120.112 120.570 -0.327 0.000 2.286 186 I HA -0.268 3.891 4.170 -0.018 0.000 0.248 186 I C 2.515 178.468 176.117 -0.274 0.000 1.115 186 I CA 1.929 63.036 61.300 -0.321 0.000 1.392 186 I CB -1.515 36.196 38.000 -0.481 0.000 1.065 186 I HN 0.285 nan 8.210 nan 0.000 0.418 187 S N 0.425 115.955 115.700 -0.283 0.000 2.414 187 S HA -0.056 4.403 4.470 -0.018 0.000 0.227 187 S C 2.204 176.800 174.600 -0.007 0.000 1.022 187 S CA 0.524 58.651 58.200 -0.120 0.000 0.958 187 S CB -0.771 62.371 63.200 -0.097 0.000 0.797 187 S HN 0.410 nan 8.310 nan 0.000 0.493 188 F N 1.370 121.154 119.950 -0.277 0.000 2.134 188 F HA -0.008 4.507 4.527 -0.021 0.000 0.299 188 F C 2.326 177.948 175.800 -0.297 0.000 1.097 188 F CA 0.766 58.550 58.000 -0.361 0.000 1.264 188 F CB -0.234 38.407 39.000 -0.599 0.000 1.001 188 F HN 0.214 nan 8.300 nan 0.000 0.479 189 L N 0.132 121.293 121.223 -0.103 0.000 2.056 189 L HA -0.222 4.107 4.340 -0.018 0.000 0.207 189 L C 2.286 179.145 176.870 -0.019 0.000 1.078 189 L CA 1.422 56.143 54.840 -0.199 0.000 0.749 189 L CB -0.563 40.935 42.059 -0.935 0.000 0.901 189 L HN 0.069 nan 8.230 nan 0.000 0.433 190 K N -0.369 120.039 120.400 0.014 0.000 2.097 190 K HA -0.188 4.121 4.320 -0.018 0.000 0.206 190 K C 2.247 179.033 176.600 0.310 0.000 1.049 190 K CA 1.008 57.513 56.287 0.363 0.000 0.933 190 K CB -0.048 32.659 32.500 0.344 0.000 0.717 190 K HN 0.061 nan 8.250 nan 0.000 0.442 191 K N 0.882 121.363 120.400 0.135 0.000 1.991 191 K HA -0.065 4.244 4.320 -0.018 0.000 0.207 191 K C 2.049 178.628 176.600 -0.034 0.000 1.045 191 K CA 0.951 57.270 56.287 0.053 0.000 0.937 191 K CB -0.248 32.247 32.500 -0.008 0.000 0.720 191 K HN 0.000 nan 8.250 nan 0.000 0.438 192 L N 0.650 121.748 121.223 -0.209 0.000 2.043 192 L HA -0.161 4.169 4.340 -0.018 0.000 0.212 192 L C 2.081 178.680 176.870 -0.451 0.000 1.075 192 L CA 1.650 56.178 54.840 -0.520 0.000 0.752 192 L CB -1.098 40.336 42.059 -1.042 0.000 0.891 192 L HN 0.103 nan 8.230 nan 0.000 0.432 193 F N -0.393 119.511 119.950 -0.076 0.000 2.773 193 F HA 0.352 4.868 4.527 -0.018 0.000 0.304 193 F C 1.528 177.444 175.800 0.193 0.000 1.129 193 F CA 0.370 58.392 58.000 0.036 0.000 1.378 193 F CB -0.608 38.491 39.000 0.166 0.000 1.095 193 F HN 0.135 nan 8.300 nan 0.000 0.565 194 A N -0.448 122.530 122.820 0.263 0.000 2.822 194 A HA -0.326 3.983 4.320 -0.018 0.000 0.287 194 A C 0.250 178.016 177.584 0.303 0.000 1.479 194 A CA 0.590 52.761 52.037 0.223 0.000 0.779 194 A CB -2.858 16.241 19.000 0.166 0.000 1.022 194 A HN 0.539 nan 8.150 nan 0.000 0.532 206 N N 0.858 119.617 118.700 0.099 0.000 2.200 206 N HA 0.166 4.895 4.740 -0.018 0.000 0.224 206 N C -0.288 175.255 175.510 0.054 0.000 1.179 206 N CA -0.369 52.722 53.050 0.068 0.000 0.877 206 N CB -0.109 38.410 38.487 0.054 0.000 1.072 206 N HN 0.587 nan 8.380 nan 0.000 0.519 207 Y N 2.236 122.480 120.300 -0.093 0.000 2.365 207 Y HA 0.339 4.878 4.550 -0.019 0.000 0.340 207 Y C 0.751 176.571 175.900 -0.133 0.000 1.016 207 Y CA -0.018 57.992 58.100 -0.150 0.000 1.196 207 Y CB 1.011 39.298 38.460 -0.287 0.000 1.167 207 Y HN 0.135 nan 8.280 nan 0.000 0.509 208 T N 2.092 116.272 114.554 -0.622 0.000 3.296 208 T HA 0.429 4.768 4.350 -0.018 0.000 0.285 208 T C 0.515 174.869 174.700 -0.576 0.000 1.014 208 T CA -0.078 61.756 62.100 -0.443 0.000 0.920 208 T CB -0.465 68.291 68.868 -0.186 0.000 1.143 208 T HN 0.779 nan 8.240 nan 0.000 0.522 209 G N 0.344 108.397 108.800 -1.246 0.000 2.547 209 G HA2 0.503 4.452 3.960 -0.018 0.000 0.291 209 G HA3 0.503 4.452 3.960 -0.018 0.000 0.291 209 G C -1.551 173.212 174.900 -0.229 0.000 1.211 209 G CA -0.848 43.835 45.100 -0.696 0.000 0.950 209 G HN 0.402 nan 8.290 nan 0.000 0.504 210 Y N -0.325 119.884 120.300 -0.152 0.000 2.341 210 Y HA 0.614 5.153 4.550 -0.019 0.000 0.337 210 Y C -0.022 175.855 175.900 -0.039 0.000 1.014 210 Y CA -0.766 57.281 58.100 -0.088 0.000 1.111 210 Y CB 1.259 39.604 38.460 -0.191 0.000 1.194 210 Y HN 0.261 nan 8.280 nan 0.000 0.462 211 I N 5.075 125.361 120.570 -0.474 0.000 2.433 211 I HA 0.376 4.535 4.170 -0.018 0.000 0.292 211 I C -0.674 175.131 176.117 -0.519 0.000 1.001 211 I CA -0.547 60.517 61.300 -0.393 0.000 1.119 211 I CB 2.092 39.909 38.000 -0.304 0.000 1.289 211 I HN 0.525 nan 8.210 nan 0.000 0.438 212 T N 6.831 121.169 114.554 -0.361 0.000 2.812 212 T HA 0.623 4.962 4.350 -0.018 0.000 0.282 212 T C -0.320 174.195 174.700 -0.308 0.000 0.990 212 T CA -0.352 61.571 62.100 -0.295 0.000 0.960 212 T CB 1.280 70.098 68.868 -0.083 0.000 0.948 212 T HN 0.262 nan 8.240 nan 0.000 0.438 213 I N 3.319 123.673 120.570 -0.361 0.000 2.406 213 I HA 0.399 4.558 4.170 -0.018 0.000 0.290 213 I C -1.137 174.822 176.117 -0.263 0.000 0.999 213 I CA -1.013 60.158 61.300 -0.214 0.000 1.124 213 I CB 1.431 39.342 38.000 -0.149 0.000 1.289 213 I HN 0.597 nan 8.210 nan 0.000 0.441 214 Y N 5.979 126.363 120.300 0.140 0.000 2.331 214 Y HA 0.433 4.972 4.550 -0.019 0.000 0.338 214 Y C -0.630 175.426 175.900 0.261 0.000 0.976 214 Y CA -0.598 57.618 58.100 0.193 0.000 1.137 214 Y CB 1.103 39.684 38.460 0.203 0.000 1.172 214 Y HN 0.369 nan 8.280 nan 0.000 0.478 215 Y N 2.535 122.942 120.300 0.179 0.000 2.322 215 Y HA 0.664 5.204 4.550 -0.018 0.000 0.324 215 Y C -0.356 175.639 175.900 0.159 0.000 1.027 215 Y CA -1.925 56.287 58.100 0.186 0.000 1.179 215 Y CB 1.568 40.137 38.460 0.182 0.000 1.136 215 Y HN 0.682 nan 8.280 nan 0.000 0.449 216 G N 4.550 113.465 108.800 0.191 0.000 2.343 216 G HA2 0.617 4.566 3.960 -0.018 0.000 0.319 216 G HA3 0.617 4.566 3.960 -0.018 0.000 0.319 216 G C -1.223 173.597 174.900 -0.134 0.000 1.126 216 G CA -0.378 44.715 45.100 -0.011 0.000 0.889 216 G HN 0.927 nan 8.290 nan 0.000 0.457 217 V N 0.273 120.091 119.914 -0.159 0.000 3.206 217 V HA 0.494 4.603 4.120 -0.018 0.000 0.305 217 V C 0.875 176.958 176.094 -0.019 0.000 1.257 217 V CA -1.073 61.177 62.300 -0.084 0.000 1.057 217 V CB 0.990 32.719 31.823 -0.156 0.000 1.075 217 V HN 0.677 nan 8.190 nan 0.000 0.443 218 Y N 2.340 122.571 120.300 -0.116 0.000 2.053 218 Y HA -0.054 4.485 4.550 -0.019 0.000 0.277 218 Y C 1.151 176.816 175.900 -0.391 0.000 1.159 218 Y CA 2.861 60.842 58.100 -0.198 0.000 1.125 218 Y CB 0.143 38.528 38.460 -0.125 0.000 0.969 218 Y HN 1.089 nan 8.280 nan 0.000 0.492 219 N N -2.106 116.526 118.700 -0.112 0.000 3.344 219 N HA 0.059 4.788 4.740 -0.018 0.000 0.296 219 N C 0.443 175.598 175.510 -0.593 0.000 1.571 219 N CA -0.043 52.677 53.050 -0.551 0.000 0.844 219 N CB 0.370 38.702 38.487 -0.258 0.000 1.718 219 N HN 0.183 nan 8.380 nan 0.000 0.589 220 E N -0.527 119.055 120.200 -1.030 0.000 2.058 220 E HA -0.214 4.125 4.350 -0.018 0.000 0.194 220 E C -0.053 176.405 176.600 -0.237 0.000 0.997 220 E CA 1.844 57.850 56.400 -0.656 0.000 0.801 220 E CB -0.254 29.126 29.700 -0.533 0.000 0.746 220 E HN 0.549 nan 8.360 nan 0.000 0.450 221 D N -0.463 119.828 120.400 -0.182 0.000 2.392 221 D HA -0.018 4.612 4.640 -0.018 0.000 0.228 221 D C 0.961 177.217 176.300 -0.074 0.000 1.003 221 D CA 0.434 54.372 54.000 -0.103 0.000 0.917 221 D CB 0.168 40.918 40.800 -0.083 0.000 0.890 221 D HN 0.017 nan 8.370 nan 0.000 0.532 222 S N -0.468 115.198 115.700 -0.057 0.000 2.540 222 S HA 0.209 4.668 4.470 -0.018 0.000 0.218 222 S C 0.897 175.495 174.600 -0.003 0.000 0.977 222 S CA -0.392 57.794 58.200 -0.024 0.000 0.918 222 S CB 0.664 63.874 63.200 0.018 0.000 0.806 222 S HN 0.214 nan 8.310 nan 0.000 0.496 223 I N 3.398 123.968 120.570 -0.000 0.000 2.578 223 I HA 0.032 4.192 4.170 -0.018 0.000 0.286 223 I C -0.151 176.058 176.117 0.154 0.000 1.126 223 I CA 0.120 61.459 61.300 0.065 0.000 1.380 223 I CB 0.142 38.162 38.000 0.035 0.000 1.408 223 I HN 0.061 nan 8.210 nan 0.000 0.532 224 L N 7.505 128.902 121.223 0.289 0.000 2.417 224 L HA 0.151 4.481 4.340 -0.018 0.000 0.268 224 L C 0.059 177.082 176.870 0.256 0.000 1.158 224 L CA -0.583 54.352 54.840 0.159 0.000 0.819 224 L CB -0.073 42.090 42.059 0.174 0.000 1.112 224 L HN 0.529 nan 8.230 nan 0.000 0.458 225 Y N 0.277 120.644 120.300 0.111 0.000 3.491 225 Y HA -0.246 4.293 4.550 -0.018 0.000 0.215 225 Y C 1.042 177.016 175.900 0.123 0.000 1.219 225 Y CA 0.459 58.604 58.100 0.075 0.000 1.485 225 Y CB -1.646 36.851 38.460 0.062 0.000 1.450 225 Y HN 0.475 nan 8.280 nan 0.000 0.603 226 L N 0.376 121.718 121.223 0.199 0.000 2.042 226 L HA -0.217 4.112 4.340 -0.018 0.000 0.210 226 L C 1.751 178.721 176.870 0.168 0.000 1.076 226 L CA 2.621 57.572 54.840 0.185 0.000 0.749 226 L CB -0.681 41.428 42.059 0.084 0.000 0.893 226 L HN 0.497 nan 8.230 nan 0.000 0.432 227 N N -0.933 117.838 118.700 0.118 0.000 2.069 227 N HA -0.236 4.493 4.740 -0.018 0.000 0.191 227 N C 1.606 177.187 175.510 0.117 0.000 1.031 227 N CA 1.477 54.582 53.050 0.091 0.000 0.852 227 N CB -0.099 38.413 38.487 0.041 0.000 1.018 227 N HN 0.417 nan 8.380 nan 0.000 0.423 228 E N 1.078 121.365 120.200 0.145 0.000 2.051 228 E HA -0.090 4.249 4.350 -0.018 0.000 0.192 228 E C 2.070 178.873 176.600 0.338 0.000 0.991 228 E CA 0.687 57.183 56.400 0.160 0.000 0.799 228 E CB -0.229 29.574 29.700 0.173 0.000 0.748 228 E HN 0.295 nan 8.360 nan 0.000 0.449 229 L N 0.852 122.262 121.223 0.312 0.000 2.012 229 L HA -0.213 4.116 4.340 -0.018 0.000 0.210 229 L C 2.383 179.409 176.870 0.259 0.000 1.073 229 L CA 1.206 56.231 54.840 0.308 0.000 0.748 229 L CB -0.386 41.875 42.059 0.337 0.000 0.891 229 L HN 0.147 nan 8.230 nan 0.000 0.431 230 E N -0.617 119.715 120.200 0.220 0.000 2.077 230 E HA -0.257 4.082 4.350 -0.018 0.000 0.193 230 E C 1.970 178.616 176.600 0.076 0.000 0.989 230 E CA 1.376 57.864 56.400 0.147 0.000 0.800 230 E CB -0.345 29.429 29.700 0.123 0.000 0.746 230 E HN 0.502 nan 8.360 nan 0.000 0.452 231 Y N 0.683 120.943 120.300 -0.066 0.000 2.053 231 Y HA -0.284 4.254 4.550 -0.019 0.000 0.277 231 Y C 2.138 177.872 175.900 -0.277 0.000 1.159 231 Y CA 1.888 59.855 58.100 -0.223 0.000 1.125 231 Y CB -0.702 37.527 38.460 -0.385 0.000 0.969 231 Y HN -0.076 nan 8.280 nan 0.000 0.492 232 F N 0.388 120.294 119.950 -0.073 0.000 2.216 232 F HA -0.205 4.312 4.527 -0.016 0.000 0.300 232 F C 2.724 178.392 175.800 -0.219 0.000 1.085 232 F CA 1.749 59.609 58.000 -0.234 0.000 1.326 232 F CB -0.426 38.440 39.000 -0.225 0.000 1.027 232 F HN 0.198 nan 8.300 nan 0.000 0.497 233 Q N 0.652 120.467 119.800 0.025 0.000 2.096 233 Q HA -0.137 4.192 4.340 -0.018 0.000 0.197 233 Q C 1.970 177.929 176.000 -0.068 0.000 0.964 233 Q CA 1.290 57.090 55.803 -0.006 0.000 0.838 233 Q CB 0.041 28.789 28.738 0.016 0.000 0.906 233 Q HN 0.271 nan 8.270 nan 0.000 0.444 234 K N -0.390 119.933 120.400 -0.129 0.000 2.097 234 K HA -0.107 4.202 4.320 -0.018 0.000 0.205 234 K C 1.947 178.377 176.600 -0.283 0.000 1.050 234 K CA 1.265 57.454 56.287 -0.165 0.000 0.938 234 K CB -0.046 32.362 32.500 -0.154 0.000 0.718 234 K HN 0.191 nan 8.250 nan 0.000 0.442 235 M N -0.259 119.038 119.600 -0.504 0.000 2.156 235 M HA -0.086 4.384 4.480 -0.018 0.000 0.264 235 M C 0.042 175.866 176.300 -0.794 0.000 1.067 235 M CA 1.646 56.459 55.300 -0.811 0.000 1.131 235 M CB 0.353 32.135 32.600 -1.362 0.000 1.368 235 M HN 0.012 nan 8.290 nan 0.000 0.416 236 Y N -0.749 119.472 120.300 -0.131 0.000 2.495 236 Y HA 0.375 4.915 4.550 -0.017 0.000 0.362 236 Y C -1.800 174.108 175.900 0.014 0.000 0.956 236 Y CA -2.373 55.733 58.100 0.010 0.000 1.127 236 Y CB -0.378 38.175 38.460 0.156 0.000 1.173 236 Y HN 0.220 nan 8.280 nan 0.000 0.639 237 P HA -0.130 nan 4.420 nan 0.000 0.225 237 P C 0.541 177.906 177.300 0.108 0.000 1.148 237 P CA 1.364 64.497 63.100 0.056 0.000 0.779 237 P CB 0.583 32.295 31.700 0.021 0.000 0.780 238 N N -0.495 118.297 118.700 0.152 0.000 2.280 238 N HA 0.050 4.779 4.740 -0.018 0.000 0.192 238 N C 0.677 176.353 175.510 0.278 0.000 1.109 238 N CA 0.289 53.460 53.050 0.202 0.000 0.855 238 N CB 0.060 38.637 38.487 0.150 0.000 0.974 238 N HN 0.246 nan 8.380 nan 0.000 0.482 239 N N -0.534 118.269 118.700 0.173 0.000 2.257 239 N HA 0.290 5.019 4.740 -0.018 0.000 0.200 239 N C -0.422 174.876 175.510 -0.353 0.000 1.163 239 N CA 0.160 53.230 53.050 0.034 0.000 0.891 239 N CB 1.480 40.097 38.487 0.218 0.000 1.067 239 N HN 0.030 nan 8.380 nan 0.000 0.497 240 I N 0.381 120.813 120.570 -0.230 0.000 2.478 240 I HA 0.256 4.415 4.170 -0.018 0.000 0.287 240 I C -1.088 174.859 176.117 -0.284 0.000 1.042 240 I CA -0.654 60.473 61.300 -0.288 0.000 1.067 240 I CB 2.013 39.982 38.000 -0.051 0.000 1.233 240 I HN 0.029 nan 8.210 nan 0.000 0.431 241 N N 7.299 125.764 118.700 -0.391 0.000 2.399 241 N HA 0.618 5.347 4.740 -0.018 0.000 0.280 241 N C -1.398 173.816 175.510 -0.494 0.000 1.008 241 N CA -0.532 52.318 53.050 -0.333 0.000 0.894 241 N CB 1.704 40.074 38.487 -0.196 0.000 1.273 241 N HN 0.491 nan 8.380 nan 0.000 0.486 242 I N 3.264 123.520 120.570 -0.523 0.000 2.418 242 I HA 0.240 4.399 4.170 -0.018 0.000 0.287 242 I C -0.632 175.053 176.117 -0.721 0.000 1.008 242 I CA -0.780 60.161 61.300 -0.599 0.000 1.104 242 I CB 1.484 39.185 38.000 -0.499 0.000 1.264 242 I HN 0.403 nan 8.210 nan 0.000 0.438 243 H N 6.531 125.349 119.070 -0.420 0.000 2.661 243 H HA 0.306 4.851 4.556 -0.019 0.000 0.290 243 H C -0.996 174.197 175.328 -0.225 0.000 1.082 243 H CA -0.492 55.394 56.048 -0.270 0.000 1.234 243 H CB 0.429 30.069 29.762 -0.203 0.000 1.387 243 H HN 0.429 nan 8.280 nan 0.000 0.476 244 Y N 1.540 121.844 120.300 0.007 0.000 2.359 244 Y HA 0.226 4.765 4.550 -0.018 0.000 0.330 244 Y C 0.672 176.324 175.900 -0.413 0.000 1.143 244 Y CA -0.425 57.536 58.100 -0.231 0.000 1.318 244 Y CB 1.029 39.271 38.460 -0.363 0.000 1.234 244 Y HN 0.221 nan 8.280 nan 0.000 0.522 245 V N 4.897 124.617 119.914 -0.322 0.000 2.531 245 V HA 0.384 4.493 4.120 -0.018 0.000 0.301 245 V C -0.761 175.032 176.094 -0.501 0.000 1.034 245 V CA -1.280 60.833 62.300 -0.312 0.000 0.865 245 V CB 1.212 33.033 31.823 -0.003 0.000 0.995 245 V HN 0.511 nan 8.190 nan 0.000 0.424 246 F N 2.193 122.100 119.950 -0.072 0.000 2.469 246 F HA 0.459 4.975 4.527 -0.018 0.000 0.332 246 F C 1.307 176.795 175.800 -0.520 0.000 1.103 246 F CA -0.435 57.331 58.000 -0.391 0.000 0.979 246 F CB 2.359 41.015 39.000 -0.573 0.000 1.137 246 F HN 0.575 nan 8.300 nan 0.000 0.463 247 S N 1.091 116.424 115.700 -0.612 0.000 2.502 247 S HA 0.033 4.492 4.470 -0.018 0.000 0.228 247 S C 0.371 174.505 174.600 -0.776 0.000 1.061 247 S CA 0.091 57.661 58.200 -1.051 0.000 0.935 247 S CB -0.504 62.200 63.200 -0.827 0.000 0.809 247 S HN 0.728 nan 8.310 nan 0.000 0.510 248 Y N 1.396 121.187 120.300 -0.849 0.000 4.177 248 Y HA -0.148 4.391 4.550 -0.018 0.000 0.227 248 Y C -0.305 175.133 175.900 -0.769 0.000 1.154 248 Y CA 0.628 57.959 58.100 -1.282 0.000 1.887 248 Y CB -2.014 36.068 38.460 -0.631 0.000 1.594 248 Y HN 0.219 nan 8.280 nan 0.000 0.668 249 K N 0.674 120.845 120.400 -0.382 0.000 2.463 249 K HA 0.333 4.642 4.320 -0.018 0.000 0.255 249 K C 0.453 177.184 176.600 0.219 0.000 0.942 249 K CA -0.606 55.690 56.287 0.016 0.000 0.814 249 K CB 1.659 34.149 32.500 -0.018 0.000 1.122 249 K HN 0.333 nan 8.250 nan 0.000 0.425 250 Q N 0.563 120.558 119.800 0.325 0.000 2.291 250 Q HA -0.107 4.222 4.340 -0.018 0.000 0.205 250 Q C 0.353 176.441 176.000 0.147 0.000 0.970 250 Q CA 0.771 56.709 55.803 0.225 0.000 0.876 250 Q CB 0.042 28.844 28.738 0.107 0.000 0.935 250 Q HN 0.434 nan 8.270 nan 0.000 0.455 251 N N -0.114 118.669 118.700 0.139 0.000 2.492 251 N HA -0.056 4.673 4.740 -0.018 0.000 0.262 251 N C 0.870 176.458 175.510 0.130 0.000 1.202 251 N CA 0.256 53.383 53.050 0.128 0.000 0.926 251 N CB 0.963 39.530 38.487 0.132 0.000 1.078 251 N HN 0.016 nan 8.380 nan 0.000 0.454 252 S N 1.927 117.700 115.700 0.121 0.000 2.414 252 S HA -0.124 4.335 4.470 -0.018 0.000 0.227 252 S C 1.432 176.098 174.600 0.110 0.000 1.022 252 S CA 0.929 59.193 58.200 0.107 0.000 0.958 252 S CB -0.236 63.019 63.200 0.092 0.000 0.797 252 S HN 0.729 nan 8.310 nan 0.000 0.493 253 D N 2.099 122.576 120.400 0.127 0.000 2.144 253 D HA 0.040 4.669 4.640 -0.018 0.000 0.199 253 D C 2.026 178.486 176.300 0.268 0.000 0.984 253 D CA 1.395 55.476 54.000 0.135 0.000 0.834 253 D CB -0.508 40.390 40.800 0.163 0.000 0.955 253 D HN 0.493 nan 8.370 nan 0.000 0.465 254 A N -0.638 122.379 122.820 0.328 0.000 1.898 254 A HA -0.124 4.185 4.320 -0.018 0.000 0.216 254 A C 2.380 180.228 177.584 0.440 0.000 1.181 254 A CA 2.075 54.386 52.037 0.457 0.000 0.620 254 A CB -1.047 18.130 19.000 0.295 0.000 0.819 254 A HN 0.293 nan 8.150 nan 0.000 0.442 255 T N 0.754 115.441 114.554 0.222 0.000 2.759 255 T HA -0.169 4.170 4.350 -0.018 0.000 0.269 255 T C 2.255 177.079 174.700 0.206 0.000 1.042 255 T CA 2.073 64.260 62.100 0.146 0.000 1.140 255 T CB -0.422 68.489 68.868 0.071 0.000 0.864 255 T HN 0.801 nan 8.240 nan 0.000 0.455 256 S N 0.430 116.215 115.700 0.142 0.000 2.453 256 S HA 0.026 4.485 4.470 -0.018 0.000 0.231 256 S C 1.757 176.373 174.600 0.027 0.000 1.005 256 S CA 0.438 58.665 58.200 0.045 0.000 0.949 256 S CB -0.802 62.363 63.200 -0.059 0.000 0.774 256 S HN 0.477 nan 8.310 nan 0.000 0.510 257 F N 0.606 120.652 119.950 0.160 0.000 2.163 257 F HA 0.071 4.589 4.527 -0.016 0.000 0.297 257 F C 2.268 178.116 175.800 0.081 0.000 1.094 257 F CA 1.110 59.174 58.000 0.108 0.000 1.290 257 F CB -0.463 38.592 39.000 0.092 0.000 1.017 257 F HN 0.134 nan 8.300 nan 0.000 0.483 258 Y N -0.543 119.885 120.300 0.213 0.000 2.224 258 Y HA -0.203 4.336 4.550 -0.019 0.000 0.289 258 Y C 2.376 178.321 175.900 0.075 0.000 1.146 258 Y CA 1.118 59.288 58.100 0.117 0.000 1.182 258 Y CB -0.994 37.517 38.460 0.086 0.000 0.983 258 Y HN -0.178 nan 8.280 nan 0.000 0.524 259 V N -0.227 119.817 119.914 0.216 0.000 2.379 259 V HA -0.283 3.826 4.120 -0.018 0.000 0.245 259 V C 2.329 178.441 176.094 0.030 0.000 1.044 259 V CA 1.991 64.362 62.300 0.118 0.000 1.036 259 V CB -0.581 31.309 31.823 0.111 0.000 0.664 259 V HN 0.405 nan 8.190 nan 0.000 0.453 260 Q N -0.091 119.727 119.800 0.030 0.000 2.084 260 Q HA -0.297 4.032 4.340 -0.018 0.000 0.202 260 Q C 2.045 178.104 176.000 0.098 0.000 0.978 260 Q CA 2.258 58.059 55.803 -0.004 0.000 0.844 260 Q CB -0.188 28.561 28.738 0.018 0.000 0.898 260 Q HN 0.662 nan 8.270 nan 0.000 0.426 261 D N 0.063 120.528 120.400 0.109 0.000 2.123 261 D HA -0.212 4.417 4.640 -0.018 0.000 0.196 261 D C 1.740 178.069 176.300 0.047 0.000 0.992 261 D CA 1.560 55.581 54.000 0.036 0.000 0.833 261 D CB -0.024 40.717 40.800 -0.099 0.000 0.954 261 D HN 0.303 nan 8.370 nan 0.000 0.455 262 E N -0.073 120.149 120.200 0.035 0.000 2.072 262 E HA -0.077 4.262 4.350 -0.018 0.000 0.191 262 E C 2.178 178.764 176.600 -0.022 0.000 0.985 262 E CA 0.897 57.317 56.400 0.033 0.000 0.801 262 E CB -0.343 29.408 29.700 0.085 0.000 0.750 262 E HN 0.406 nan 8.360 nan 0.000 0.452 263 I N -0.184 120.291 120.570 -0.159 0.000 2.286 263 I HA -0.263 3.896 4.170 -0.018 0.000 0.248 263 I C 1.893 177.863 176.117 -0.246 0.000 1.115 263 I CA 1.047 62.098 61.300 -0.414 0.000 1.392 263 I CB -0.378 37.164 38.000 -0.763 0.000 1.065 263 I HN 0.215 nan 8.210 nan 0.000 0.418 264 Y N 1.808 121.962 120.300 -0.244 0.000 2.030 264 Y HA -0.365 4.175 4.550 -0.017 0.000 0.274 264 Y C 2.659 178.496 175.900 -0.106 0.000 1.153 264 Y CA 1.863 59.870 58.100 -0.156 0.000 1.115 264 Y CB -0.079 38.321 38.460 -0.100 0.000 0.969 264 Y HN -0.029 nan 8.280 nan 0.000 0.488 265 K N -0.217 120.279 120.400 0.160 0.000 2.281 265 K HA -0.160 4.149 4.320 -0.018 0.000 0.203 265 K C 0.996 177.621 176.600 0.043 0.000 1.046 265 K CA 1.349 57.681 56.287 0.076 0.000 0.938 265 K CB -0.089 32.429 32.500 0.029 0.000 0.737 265 K HN 0.345 nan 8.250 nan 0.000 0.458 266 R N -0.106 120.407 120.500 0.021 0.000 2.652 266 R HA 0.128 4.457 4.340 -0.018 0.000 0.372 266 R C 1.084 177.419 176.300 0.059 0.000 1.104 266 R CA -0.180 55.944 56.100 0.039 0.000 1.072 266 R CB 0.418 30.745 30.300 0.045 0.000 1.367 266 R HN 0.008 nan 8.270 nan 0.000 0.577 267 K N 0.869 121.263 120.400 -0.009 0.000 2.113 267 K HA -0.156 4.153 4.320 -0.018 0.000 0.208 267 K C 0.976 177.597 176.600 0.033 0.000 1.047 267 K CA 1.788 58.038 56.287 -0.062 0.000 0.928 267 K CB 0.159 32.543 32.500 -0.193 0.000 0.716 267 K HN 0.106 nan 8.250 nan 0.000 0.446 268 T N 1.669 116.247 114.554 0.040 0.000 2.737 268 T HA -0.138 4.202 4.350 -0.018 0.000 0.265 268 T C 1.627 176.387 174.700 0.100 0.000 1.038 268 T CA 1.611 63.744 62.100 0.054 0.000 1.144 268 T CB -0.184 68.710 68.868 0.044 0.000 0.866 268 T HN 0.489 nan 8.240 nan 0.000 0.434 269 E N 1.037 121.314 120.200 0.127 0.000 2.072 269 E HA -0.121 4.218 4.350 -0.018 0.000 0.191 269 E C 2.103 178.826 176.600 0.204 0.000 0.985 269 E CA 0.934 57.423 56.400 0.149 0.000 0.801 269 E CB -0.845 28.948 29.700 0.154 0.000 0.750 269 E HN 0.515 nan 8.360 nan 0.000 0.452 270 F N 2.078 122.096 119.950 0.112 0.000 2.095 270 F HA -0.148 4.367 4.527 -0.020 0.000 0.298 270 F C 2.245 178.117 175.800 0.120 0.000 1.104 270 F CA 1.545 59.619 58.000 0.124 0.000 1.232 270 F CB -0.108 38.893 39.000 0.003 0.000 0.987 270 F HN -0.108 nan 8.300 nan 0.000 0.475 271 L N -0.110 121.252 121.223 0.232 0.000 2.240 271 L HA -0.146 4.183 4.340 -0.018 0.000 0.211 271 L C 2.162 179.104 176.870 0.119 0.000 1.106 271 L CA 0.975 55.913 54.840 0.165 0.000 0.793 271 L CB -0.801 41.336 42.059 0.130 0.000 0.927 271 L HN 0.212 nan 8.230 nan 0.000 0.446 272 N N 0.792 119.562 118.700 0.116 0.000 2.084 272 N HA -0.162 4.567 4.740 -0.018 0.000 0.190 272 N C 1.847 177.484 175.510 0.212 0.000 1.030 272 N CA 1.547 54.679 53.050 0.137 0.000 0.849 272 N CB -0.142 38.434 38.487 0.148 0.000 1.012 272 N HN 0.200 nan 8.380 nan 0.000 0.423 273 L N -0.994 120.323 121.223 0.157 0.000 2.046 273 L HA -0.119 4.210 4.340 -0.018 0.000 0.208 273 L C 2.146 179.084 176.870 0.113 0.000 1.077 273 L CA 1.029 55.951 54.840 0.137 0.000 0.747 273 L CB -0.542 41.519 42.059 0.004 0.000 0.896 273 L HN 0.143 nan 8.230 nan 0.000 0.432 274 F N 1.059 120.917 119.950 -0.153 0.000 2.084 274 F HA -0.166 4.347 4.527 -0.023 0.000 0.296 274 F C 2.151 177.912 175.800 -0.065 0.000 1.111 274 F CA 1.876 59.778 58.000 -0.164 0.000 1.224 274 F CB -0.278 38.546 39.000 -0.293 0.000 0.991 274 F HN 0.043 nan 8.300 nan 0.000 0.471 275 N N -0.294 118.371 118.700 -0.060 0.000 2.173 275 N HA -0.116 4.613 4.740 -0.018 0.000 0.184 275 N C 1.405 176.826 175.510 -0.149 0.000 1.025 275 N CA 1.225 54.189 53.050 -0.144 0.000 0.852 275 N CB -0.118 38.361 38.487 -0.013 0.000 0.998 275 N HN 0.165 nan 8.380 nan 0.000 0.427 276 N N -0.516 118.128 118.700 -0.093 0.000 2.336 276 N HA -0.010 4.719 4.740 -0.018 0.000 0.177 276 N C 0.469 175.794 175.510 -0.309 0.000 1.018 276 N CA 0.798 53.729 53.050 -0.199 0.000 0.878 276 N CB -0.031 38.322 38.487 -0.223 0.000 0.997 276 N HN 0.334 nan 8.380 nan 0.000 0.433 277 Y N 1.378 121.606 120.300 -0.120 0.000 2.466 277 Y HA 0.194 4.732 4.550 -0.019 0.000 0.272 277 Y C 0.137 175.944 175.900 -0.156 0.000 1.169 277 Y CA -0.189 57.838 58.100 -0.122 0.000 1.285 277 Y CB 0.260 38.662 38.460 -0.096 0.000 1.078 277 Y HN -0.235 nan 8.280 nan 0.000 0.523 278 K N -0.723 119.611 120.400 -0.109 0.000 3.278 278 K HA -0.230 4.079 4.320 -0.018 0.000 0.270 278 K C -0.313 176.187 176.600 -0.167 0.000 0.955 278 K CA 0.315 56.482 56.287 -0.200 0.000 0.723 278 K CB -2.450 29.949 32.500 -0.167 0.000 1.382 278 K HN 0.315 nan 8.250 nan 0.000 0.461 279 C N 1.551 120.776 119.300 -0.125 0.000 2.676 279 C HA 0.080 4.529 4.460 -0.018 0.000 0.416 279 C C 1.223 176.243 174.990 0.051 0.000 1.299 279 C CA -0.481 58.519 59.018 -0.029 0.000 2.048 279 C CB 0.218 28.013 27.740 0.092 0.000 2.713 279 C HN 0.289 nan 8.230 nan 0.000 0.624 280 E N 2.075 122.325 120.200 0.082 0.000 2.194 280 E HA 0.301 4.640 4.350 -0.018 0.000 0.284 280 E C -0.606 176.342 176.600 0.580 0.000 1.035 280 E CA -0.304 56.309 56.400 0.355 0.000 0.836 280 E CB 1.309 31.299 29.700 0.483 0.000 1.070 280 E HN 0.453 nan 8.360 nan 0.000 0.401 281 L N 4.654 126.182 121.223 0.507 0.000 2.282 281 L HA 0.337 4.666 4.340 -0.018 0.000 0.288 281 L C -1.531 175.623 176.870 0.474 0.000 1.033 281 L CA -0.544 54.583 54.840 0.479 0.000 0.807 281 L CB 0.430 42.646 42.059 0.261 0.000 1.209 281 L HN 0.279 nan 8.230 nan 0.000 0.423 282 Y N 5.284 125.910 120.300 0.544 0.000 2.393 282 Y HA 0.652 5.195 4.550 -0.011 0.000 0.341 282 Y C -0.314 175.986 175.900 0.666 0.000 0.988 282 Y CA -0.656 57.826 58.100 0.636 0.000 1.078 282 Y CB 1.766 40.596 38.460 0.618 0.000 1.203 282 Y HN 0.415 nan 8.280 nan 0.000 0.453 283 I N 3.225 124.274 120.570 0.799 0.000 2.436 283 I HA 0.583 4.742 4.170 -0.018 0.000 0.289 283 I C -0.927 175.437 176.117 0.413 0.000 1.010 283 I CA -0.560 61.062 61.300 0.537 0.000 1.098 283 I CB 1.704 39.888 38.000 0.306 0.000 1.266 283 I HN 0.603 nan 8.210 nan 0.000 0.434 284 C N 3.137 122.622 119.300 0.308 0.000 3.241 284 C HA 0.665 5.114 4.460 -0.018 0.000 0.348 284 C C 0.755 175.765 174.990 0.032 0.000 1.180 284 C CA -0.231 58.799 59.018 0.020 0.000 1.273 284 C CB 1.399 29.053 27.740 -0.143 0.000 1.620 284 C HN 0.993 nan 8.230 nan 0.000 0.510 285 G N 2.080 110.793 108.800 -0.144 0.000 3.274 285 G HA2 0.316 4.266 3.960 -0.018 0.000 0.250 285 G HA3 0.316 4.266 3.960 -0.018 0.000 0.250 285 G C 0.040 174.501 174.900 -0.732 0.000 1.024 285 G CA 0.129 44.954 45.100 -0.458 0.000 0.840 285 G HN 0.731 nan 8.290 nan 0.000 0.522 286 L N 1.172 122.169 121.223 -0.377 0.000 2.490 286 L HA 0.316 4.645 4.340 -0.018 0.000 0.274 286 L C 1.542 178.301 176.870 -0.184 0.000 1.201 286 L CA 0.239 54.914 54.840 -0.275 0.000 0.869 286 L CB 0.650 42.656 42.059 -0.087 0.000 1.123 286 L HN 0.030 nan 8.230 nan 0.000 0.484 287 K N 1.628 121.941 120.400 -0.144 0.000 2.097 287 K HA -0.110 4.199 4.320 -0.018 0.000 0.206 287 K C 1.628 178.212 176.600 -0.026 0.000 1.049 287 K CA 1.630 57.880 56.287 -0.062 0.000 0.933 287 K CB -0.114 32.373 32.500 -0.022 0.000 0.717 287 K HN 0.886 nan 8.250 nan 0.000 0.442 288 S N 0.303 115.988 115.700 -0.024 0.000 2.603 288 S HA -0.006 4.453 4.470 -0.018 0.000 0.220 288 S C 1.637 176.217 174.600 -0.034 0.000 0.967 288 S CA 0.220 58.406 58.200 -0.023 0.000 0.920 288 S CB -0.026 63.159 63.200 -0.024 0.000 0.773 288 S HN 0.145 nan 8.310 nan 0.000 0.529 289 I N 1.506 122.064 120.570 -0.020 0.000 3.035 289 I HA 0.255 4.414 4.170 -0.018 0.000 0.271 289 I C 2.332 178.451 176.117 0.003 0.000 1.190 289 I CA 0.014 61.307 61.300 -0.011 0.000 1.472 289 I CB -0.272 37.740 38.000 0.020 0.000 1.116 289 I HN 0.210 nan 8.210 nan 0.000 0.443 290 R N -0.290 120.225 120.500 0.026 0.000 2.109 290 R HA -0.286 4.043 4.340 -0.018 0.000 0.227 290 R C 2.436 178.767 176.300 0.051 0.000 1.132 290 R CA 2.495 58.625 56.100 0.049 0.000 0.907 290 R CB -1.014 29.323 30.300 0.062 0.000 0.825 290 R HN 0.385 nan 8.270 nan 0.000 0.432 291 Y N 1.715 121.989 120.300 -0.043 0.000 2.151 291 Y HA -0.254 4.283 4.550 -0.021 0.000 0.284 291 Y C 1.986 177.845 175.900 -0.069 0.000 1.166 291 Y CA 2.109 60.180 58.100 -0.048 0.000 1.163 291 Y CB -0.118 38.313 38.460 -0.049 0.000 0.974 291 Y HN 0.105 nan 8.280 nan 0.000 0.511 292 K N -0.804 119.495 120.400 -0.168 0.000 2.147 292 K HA -0.127 4.182 4.320 -0.018 0.000 0.205 292 K C 2.002 178.437 176.600 -0.276 0.000 1.049 292 K CA 1.504 57.626 56.287 -0.275 0.000 0.936 292 K CB -0.291 32.095 32.500 -0.190 0.000 0.722 292 K HN 0.256 nan 8.250 nan 0.000 0.446 293 V N 1.250 121.041 119.914 -0.204 0.000 2.446 293 V HA -0.162 3.947 4.120 -0.018 0.000 0.244 293 V C 2.202 178.167 176.094 -0.216 0.000 1.039 293 V CA 1.176 63.347 62.300 -0.216 0.000 1.045 293 V CB -0.244 31.507 31.823 -0.119 0.000 0.681 293 V HN 0.312 nan 8.190 nan 0.000 0.459 294 M N -0.125 119.371 119.600 -0.172 0.000 2.267 294 M HA -0.194 4.275 4.480 -0.018 0.000 0.263 294 M C 1.835 178.005 176.300 -0.216 0.000 1.063 294 M CA 1.592 56.803 55.300 -0.148 0.000 1.090 294 M CB -1.206 31.347 32.600 -0.078 0.000 1.392 294 M HN 0.376 nan 8.290 nan 0.000 0.422 295 D N 0.380 120.561 120.400 -0.364 0.000 2.269 295 D HA -0.000 4.629 4.640 -0.018 0.000 0.208 295 D C 1.899 178.051 176.300 -0.246 0.000 0.963 295 D CA 0.676 54.444 54.000 -0.387 0.000 0.864 295 D CB 0.134 40.567 40.800 -0.610 0.000 0.936 295 D HN 0.347 nan 8.370 nan 0.000 0.505 296 I N -0.434 119.989 120.570 -0.244 0.000 2.500 296 I HA -0.146 4.013 4.170 -0.018 0.000 0.252 296 I C 1.595 177.696 176.117 -0.027 0.000 1.142 296 I CA 0.322 61.509 61.300 -0.188 0.000 1.451 296 I CB 0.103 37.868 38.000 -0.392 0.000 1.093 296 I HN 0.045 nan 8.210 nan 0.000 0.430 297 L N 0.336 121.522 121.223 -0.062 0.000 2.131 297 L HA -0.093 4.237 4.340 -0.018 0.000 0.206 297 L C 2.442 179.331 176.870 0.032 0.000 1.087 297 L CA 1.511 56.358 54.840 0.011 0.000 0.767 297 L CB -0.652 41.363 42.059 -0.074 0.000 0.917 297 L HN 0.019 nan 8.230 nan 0.000 0.441 298 K N -0.166 120.217 120.400 -0.027 0.000 2.026 298 K HA -0.069 4.240 4.320 -0.018 0.000 0.208 298 K C 2.111 178.683 176.600 -0.047 0.000 1.048 298 K CA 1.682 57.952 56.287 -0.029 0.000 0.929 298 K CB -0.556 31.911 32.500 -0.056 0.000 0.713 298 K HN 0.453 nan 8.250 nan 0.000 0.439 299 S N 0.213 115.850 115.700 -0.105 0.000 2.603 299 S HA -0.048 4.411 4.470 -0.018 0.000 0.229 299 S C 1.302 175.653 174.600 -0.415 0.000 0.972 299 S CA 0.535 58.590 58.200 -0.242 0.000 0.935 299 S CB -0.272 62.737 63.200 -0.317 0.000 0.769 299 S HN 0.302 nan 8.310 nan 0.000 0.536 300 H N -0.176 118.872 119.070 -0.037 0.000 2.573 300 H HA 0.307 4.852 4.556 -0.019 0.000 0.236 300 H C -0.230 175.109 175.328 0.019 0.000 0.907 300 H CA 0.040 56.081 56.048 -0.011 0.000 1.058 300 H CB -0.178 29.579 29.762 -0.010 0.000 1.417 300 H HN 0.399 nan 8.280 nan 0.000 0.425 306 K N 0.888 121.294 120.400 0.010 0.000 2.504 306 K HA 0.076 4.386 4.320 -0.018 0.000 0.195 306 K C -0.035 176.567 176.600 0.005 0.000 1.036 306 K CA 0.691 56.982 56.287 0.006 0.000 0.984 306 K CB 0.348 32.847 32.500 -0.003 0.000 0.788 306 K HN -0.121 nan 8.250 nan 0.000 0.488 307 K N 0.981 121.385 120.400 0.006 0.000 2.521 307 K HA 0.150 4.459 4.320 -0.018 0.000 0.248 307 K C -0.802 175.848 176.600 0.083 0.000 0.978 307 K CA -0.337 55.956 56.287 0.010 0.000 0.947 307 K CB 1.375 33.851 32.500 -0.040 0.000 1.165 307 K HN -0.018 nan 8.250 nan 0.000 0.445 308 K N 1.545 122.021 120.400 0.128 0.000 3.048 308 K HA -0.253 4.056 4.320 -0.018 0.000 0.274 308 K C 0.022 176.621 176.600 -0.002 0.000 1.098 308 K CA 1.217 57.533 56.287 0.049 0.000 0.807 308 K CB -0.683 31.840 32.500 0.038 0.000 1.217 308 K HN 0.571 nan 8.250 nan 0.000 0.477 309 K N -0.958 119.431 120.400 -0.019 0.000 2.618 309 K HA 0.150 4.459 4.320 -0.018 0.000 0.205 309 K C 0.573 177.117 176.600 -0.094 0.000 1.445 309 K CA -0.274 55.982 56.287 -0.051 0.000 1.034 309 K CB 0.775 33.261 32.500 -0.024 0.000 1.209 309 K HN 0.034 nan 8.250 nan 0.000 0.627 310 R N 0.678 121.126 120.500 -0.087 0.000 2.549 310 R HA 0.211 4.540 4.340 -0.018 0.000 0.344 310 R C -0.239 175.965 176.300 -0.161 0.000 0.979 310 R CA -0.064 56.001 56.100 -0.058 0.000 1.140 310 R CB 1.442 31.800 30.300 0.097 0.000 1.377 310 R HN -0.163 nan 8.270 nan 0.000 0.541 311 V N 2.947 122.703 119.914 -0.264 0.000 2.407 311 V HA 0.266 4.376 4.120 -0.018 0.000 0.278 311 V C -0.057 175.756 176.094 -0.468 0.000 1.037 311 V CA -0.405 61.771 62.300 -0.208 0.000 0.900 311 V CB 1.191 32.986 31.823 -0.045 0.000 0.983 311 V HN 0.211 nan 8.190 nan 0.000 0.459 312 H N 3.249 122.293 119.070 -0.043 0.000 2.589 312 H HA 0.685 5.230 4.556 -0.019 0.000 0.351 312 H C -1.154 174.399 175.328 0.374 0.000 1.074 312 H CA -0.528 55.529 56.048 0.014 0.000 1.203 312 H CB 2.444 31.891 29.762 -0.524 0.000 1.558 312 H HN 0.423 nan 8.280 nan 0.000 0.522 313 V N 2.354 122.576 119.914 0.514 0.000 2.638 313 V HA 0.222 4.332 4.120 -0.018 0.000 0.306 313 V C -0.156 176.007 176.094 0.115 0.000 1.052 313 V CA -0.729 61.776 62.300 0.342 0.000 0.885 313 V CB 2.460 34.388 31.823 0.176 0.000 0.999 313 V HN 0.786 nan 8.190 nan 0.000 0.424 314 E N 3.332 123.368 120.200 -0.272 0.000 2.621 314 E HA 0.579 4.918 4.350 -0.018 0.000 0.263 314 E C -1.109 175.361 176.600 -0.216 0.000 1.033 314 E CA -0.344 55.828 56.400 -0.380 0.000 0.778 314 E CB 1.565 30.709 29.700 -0.926 0.000 1.426 314 E HN 0.684 nan 8.360 nan 0.000 0.394 315 V N 1.037 120.906 119.914 -0.074 0.000 3.019 315 V HA 0.870 4.979 4.120 -0.018 0.000 0.317 315 V C -0.753 175.346 176.094 0.008 0.000 1.094 315 V CA -0.614 61.602 62.300 -0.141 0.000 1.000 315 V CB 0.950 32.706 31.823 -0.113 0.000 1.060 315 V HN 0.569 nan 8.190 nan 0.000 0.443 316 Y N 0.000 120.285 120.300 -0.026 0.000 2.660 316 Y HA 0.000 4.537 4.550 -0.021 0.000 0.201 316 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 316 Y CB 0.000 38.430 38.460 -0.049 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758