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 3jqp_1_C DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE XXXXXXXXTN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKXXXDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GLKSIRYKVM DILKSHDXXD 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 0.000 175.361 175.510 -0.248 0.000 1.280 5 N CA 0.000 52.889 53.050 -0.269 0.000 0.885 5 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 6 F N 0.606 120.527 119.950 -0.048 0.000 1.817 6 F HA -0.097 4.392 4.527 -0.063 0.000 0.444 6 F C 0.554 176.215 175.800 -0.230 0.000 0.523 6 F CA 0.140 58.068 58.000 -0.120 0.000 2.158 6 F CB -1.215 37.738 39.000 -0.078 0.000 2.957 6 F HN 0.401 nan 8.300 nan 0.000 0.235 7 I N 0.311 120.814 120.570 -0.112 0.000 2.948 7 I HA 0.146 4.279 4.170 -0.062 0.000 0.290 7 I C 0.863 176.861 176.117 -0.198 0.000 1.226 7 I CA 0.537 61.683 61.300 -0.256 0.000 1.413 7 I CB 0.214 38.044 38.000 -0.284 0.000 1.352 7 I HN 0.387 nan 8.210 nan 0.000 0.597 8 N N 2.407 120.957 118.700 -0.251 0.000 2.710 8 N HA -0.219 4.484 4.740 -0.062 0.000 0.249 8 N C 0.419 175.829 175.510 -0.166 0.000 1.059 8 N CA 1.084 54.026 53.050 -0.180 0.000 0.720 8 N CB -1.585 36.826 38.487 -0.127 0.000 0.983 8 N HN 0.661 nan 8.380 nan 0.000 0.544 9 L N -2.252 118.830 121.223 -0.235 0.000 2.201 9 L HA -0.064 4.238 4.340 -0.062 0.000 0.212 9 L C 0.188 176.716 176.870 -0.571 0.000 1.105 9 L CA 1.188 55.780 54.840 -0.413 0.000 0.775 9 L CB -0.234 41.505 42.059 -0.533 0.000 0.913 9 L HN 0.261 nan 8.230 nan 0.000 0.440 10 Y N -0.918 119.355 120.300 -0.046 0.000 2.499 10 Y HA 0.555 5.067 4.550 -0.063 0.000 0.347 10 Y C 0.328 176.251 175.900 0.038 0.000 0.987 10 Y CA -1.165 56.966 58.100 0.050 0.000 1.044 10 Y CB 1.823 40.404 38.460 0.201 0.000 1.245 10 Y HN -0.174 nan 8.280 nan 0.000 0.461 11 T N -3.331 111.337 114.554 0.192 0.000 2.812 11 T HA 0.344 4.657 4.350 -0.062 0.000 0.294 11 T C 0.696 175.448 174.700 0.087 0.000 1.159 11 T CA -0.418 61.751 62.100 0.115 0.000 1.008 11 T CB 0.820 69.724 68.868 0.061 0.000 1.289 11 T HN 0.653 nan 8.240 nan 0.000 0.514 12 V N -0.439 119.511 119.914 0.059 0.000 2.527 12 V HA -0.195 3.888 4.120 -0.062 0.000 0.255 12 V C 2.145 178.260 176.094 0.035 0.000 1.081 12 V CA 1.698 64.009 62.300 0.019 0.000 1.092 12 V CB -1.428 30.419 31.823 0.040 0.000 0.673 12 V HN 0.885 nan 8.190 nan 0.000 0.470 13 K N 1.243 121.679 120.400 0.058 0.000 2.007 13 K HA -0.006 4.277 4.320 -0.062 0.000 0.206 13 K C 1.184 177.836 176.600 0.087 0.000 1.047 13 K CA 1.514 57.844 56.287 0.072 0.000 0.937 13 K CB -0.164 32.371 32.500 0.057 0.000 0.718 13 K HN 0.581 nan 8.250 nan 0.000 0.438 14 N N 1.285 120.042 118.700 0.095 0.000 2.800 14 N HA 0.166 4.869 4.740 -0.062 0.000 0.240 14 N C -2.813 172.819 175.510 0.203 0.000 1.096 14 N CA -2.152 50.979 53.050 0.135 0.000 0.877 14 N CB 1.031 39.592 38.487 0.123 0.000 1.138 14 N HN -0.126 nan 8.380 nan 0.000 0.509 15 P HA 0.276 nan 4.420 nan 0.000 0.287 15 P C -1.230 176.162 177.300 0.154 0.000 1.296 15 P CA -0.772 62.407 63.100 0.133 0.000 0.811 15 P CB 1.309 32.944 31.700 -0.110 0.000 1.211 16 L N -0.107 121.090 121.223 -0.044 0.000 2.298 16 L HA 0.448 4.751 4.340 -0.062 0.000 0.284 16 L C 0.183 176.939 176.870 -0.191 0.000 1.013 16 L CA -0.712 54.005 54.840 -0.205 0.000 0.824 16 L CB 0.671 42.306 42.059 -0.706 0.000 1.221 16 L HN 0.218 nan 8.230 nan 0.000 0.418 17 K N 4.410 124.740 120.400 -0.117 0.000 2.416 17 K HA 0.340 4.622 4.320 -0.062 0.000 0.283 17 K C -1.086 175.301 176.600 -0.355 0.000 1.037 17 K CA -0.081 55.968 56.287 -0.397 0.000 0.995 17 K CB 0.195 32.598 32.500 -0.160 0.000 0.938 17 K HN 0.790 nan 8.250 nan 0.000 0.475 18 C N 2.920 121.946 119.300 -0.457 0.000 3.161 18 C HA 0.573 4.995 4.460 -0.062 0.000 0.330 18 C C -1.035 173.794 174.990 -0.267 0.000 1.396 18 C CA -1.016 57.822 59.018 -0.300 0.000 1.536 18 C CB 1.913 29.460 27.740 -0.322 0.000 1.978 18 C HN 0.752 nan 8.230 nan 0.000 0.454 19 K N 1.081 121.370 120.400 -0.186 0.000 2.482 19 K HA 0.467 4.750 4.320 -0.062 0.000 0.251 19 K C -1.245 175.268 176.600 -0.146 0.000 0.936 19 K CA -0.536 55.658 56.287 -0.155 0.000 0.791 19 K CB 1.662 34.095 32.500 -0.111 0.000 1.213 19 K HN 0.413 nan 8.250 nan 0.000 0.428 20 I N 3.776 124.253 120.570 -0.156 0.000 2.587 20 I HA -0.074 4.058 4.170 -0.062 0.000 0.284 20 I C 1.311 177.356 176.117 -0.119 0.000 1.134 20 I CA 0.538 61.742 61.300 -0.159 0.000 1.410 20 I CB 0.756 38.644 38.000 -0.187 0.000 1.392 20 I HN 0.499 nan 8.210 nan 0.000 0.545 21 V N 5.334 125.186 119.914 -0.102 0.000 2.672 21 V HA 0.117 4.199 4.120 -0.062 0.000 0.242 21 V C 0.722 176.781 176.094 -0.058 0.000 1.059 21 V CA 1.035 63.295 62.300 -0.066 0.000 1.081 21 V CB 0.015 31.813 31.823 -0.041 0.000 0.752 21 V HN 0.720 nan 8.190 nan 0.000 0.472 22 D N -0.873 119.492 120.400 -0.059 0.000 2.559 22 D HA 0.430 5.032 4.640 -0.062 0.000 0.250 22 D C -1.099 175.168 176.300 -0.055 0.000 1.135 22 D CA -0.486 53.494 54.000 -0.033 0.000 0.955 22 D CB 2.641 43.459 40.800 0.030 0.000 1.442 22 D HN 0.017 nan 8.370 nan 0.000 0.471 23 K N 2.224 122.606 120.400 -0.030 0.000 2.790 23 K HA 0.264 4.547 4.320 -0.062 0.000 0.253 23 K C -1.284 175.350 176.600 0.058 0.000 1.082 23 K CA -0.507 55.751 56.287 -0.047 0.000 1.067 23 K CB 0.503 32.888 32.500 -0.193 0.000 1.284 23 K HN 0.261 nan 8.250 nan 0.000 0.529 24 I N 2.772 123.437 120.570 0.157 0.000 2.331 24 I HA 0.140 4.272 4.170 -0.062 0.000 0.292 24 I C 0.302 176.531 176.117 0.187 0.000 0.998 24 I CA -0.892 60.489 61.300 0.135 0.000 1.267 24 I CB 0.809 38.846 38.000 0.063 0.000 1.386 24 I HN 0.549 nan 8.210 nan 0.000 0.476 25 N N 6.647 125.429 118.700 0.138 0.000 2.416 25 N HA 0.019 4.722 4.740 -0.062 0.000 0.271 25 N C 0.590 176.022 175.510 -0.130 0.000 1.245 25 N CA 0.245 53.256 53.050 -0.065 0.000 0.940 25 N CB 0.504 38.958 38.487 -0.055 0.000 1.175 25 N HN 0.648 nan 8.380 nan 0.000 0.483 26 L N 2.654 123.762 121.223 -0.191 0.000 2.622 26 L HA 0.035 4.337 4.340 -0.062 0.000 0.233 26 L C 0.187 176.955 176.870 -0.170 0.000 1.156 26 L CA 0.082 54.802 54.840 -0.199 0.000 0.866 26 L CB -0.064 41.836 42.059 -0.264 0.000 0.980 26 L HN 0.490 nan 8.230 nan 0.000 0.448 27 V N -3.102 116.714 119.914 -0.163 0.000 2.667 27 V HA 0.521 4.603 4.120 -0.062 0.000 0.308 27 V C -0.081 175.952 176.094 -0.101 0.000 1.048 27 V CA -1.238 60.989 62.300 -0.123 0.000 0.928 27 V CB 1.792 33.537 31.823 -0.129 0.000 1.004 27 V HN 0.011 nan 8.190 nan 0.000 0.444 28 R N 3.920 124.370 120.500 -0.083 0.000 2.500 28 R HA 0.496 4.799 4.340 -0.062 0.000 0.275 28 R C -1.628 174.627 176.300 -0.075 0.000 1.051 28 R CA -2.050 54.005 56.100 -0.075 0.000 1.088 28 R CB 0.493 30.748 30.300 -0.075 0.000 1.063 28 R HN 0.607 nan 8.270 nan 0.000 0.511 29 P HA -0.127 nan 4.420 nan 0.000 0.228 29 P C -0.341 176.920 177.300 -0.065 0.000 1.151 29 P CA 1.224 64.287 63.100 -0.062 0.000 0.770 29 P CB 0.166 31.835 31.700 -0.051 0.000 0.786 30 N N -0.638 118.016 118.700 -0.076 0.000 2.370 30 N HA 0.029 4.732 4.740 -0.062 0.000 0.198 30 N C 0.232 175.705 175.510 -0.062 0.000 1.156 30 N CA -0.199 52.802 53.050 -0.081 0.000 0.839 30 N CB 0.088 38.504 38.487 -0.119 0.000 0.989 30 N HN 0.025 nan 8.380 nan 0.000 0.468 31 S N 0.286 115.950 115.700 -0.060 0.000 2.541 31 S HA 0.328 4.761 4.470 -0.062 0.000 0.283 31 S C -1.660 172.890 174.600 -0.083 0.000 1.196 31 S CA -1.788 56.384 58.200 -0.047 0.000 1.062 31 S CB 1.130 64.300 63.200 -0.050 0.000 1.009 31 S HN -0.019 nan 8.310 nan 0.000 0.502 32 P HA 0.070 nan 4.420 nan 0.000 0.219 32 P C -0.291 176.939 177.300 -0.117 0.000 1.154 32 P CA 0.473 63.475 63.100 -0.164 0.000 0.826 32 P CB -0.036 31.479 31.700 -0.308 0.000 0.795 33 N N 1.054 119.691 118.700 -0.104 0.000 2.371 33 N HA 0.020 4.722 4.740 -0.062 0.000 0.243 33 N C 0.162 175.606 175.510 -0.111 0.000 1.287 33 N CA 0.371 53.368 53.050 -0.089 0.000 0.911 33 N CB 0.368 38.817 38.487 -0.064 0.000 1.142 33 N HN 0.164 nan 8.380 nan 0.000 0.451 34 E N 0.639 120.761 120.200 -0.129 0.000 2.325 34 E HA 0.346 4.659 4.350 -0.062 0.000 0.248 34 E C -1.725 174.690 176.600 -0.307 0.000 0.912 34 E CA -0.489 55.785 56.400 -0.210 0.000 0.782 34 E CB 0.697 30.327 29.700 -0.117 0.000 1.264 34 E HN 0.212 nan 8.360 nan 0.000 0.417 35 V N 4.794 124.457 119.914 -0.418 0.000 2.540 35 V HA 0.430 4.513 4.120 -0.062 0.000 0.302 35 V C -0.968 174.805 176.094 -0.534 0.000 1.035 35 V CA -0.727 61.363 62.300 -0.350 0.000 0.873 35 V CB 1.201 32.915 31.823 -0.182 0.000 0.992 35 V HN 0.549 nan 8.190 nan 0.000 0.428 36 Y N 1.951 122.195 120.300 -0.093 0.000 2.409 36 Y HA 0.559 5.073 4.550 -0.061 0.000 0.339 36 Y C 0.051 175.905 175.900 -0.076 0.000 1.033 36 Y CA -0.618 57.425 58.100 -0.095 0.000 1.094 36 Y CB 1.708 40.088 38.460 -0.134 0.000 1.210 36 Y HN 0.775 nan 8.280 nan 0.000 0.456 37 H N 3.359 122.450 119.070 0.035 0.000 2.556 37 H HA 0.534 5.051 4.556 -0.064 0.000 0.310 37 H C -1.552 173.768 175.328 -0.013 0.000 1.057 37 H CA -0.477 55.566 56.048 -0.009 0.000 1.264 37 H CB 0.490 30.229 29.762 -0.039 0.000 1.404 37 H HN 0.587 nan 8.280 nan 0.000 0.462 38 L N 4.768 125.745 121.223 -0.410 0.000 2.282 38 L HA 0.320 4.623 4.340 -0.062 0.000 0.288 38 L C 0.170 176.749 176.870 -0.486 0.000 1.033 38 L CA -0.574 54.056 54.840 -0.351 0.000 0.807 38 L CB 1.574 43.450 42.059 -0.306 0.000 1.209 38 L HN 0.685 nan 8.230 nan 0.000 0.423 39 E N 4.259 124.305 120.200 -0.257 0.000 2.146 39 E HA 0.480 4.793 4.350 -0.062 0.000 0.282 39 E C -1.161 175.348 176.600 -0.151 0.000 0.989 39 E CA -0.497 55.808 56.400 -0.158 0.000 0.799 39 E CB 1.200 30.909 29.700 0.015 0.000 1.088 39 E HN 0.476 nan 8.360 nan 0.000 0.397 40 I N 4.030 124.495 120.570 -0.174 0.000 2.433 40 I HA 0.199 4.332 4.170 -0.062 0.000 0.292 40 I C -0.345 175.710 176.117 -0.102 0.000 1.001 40 I CA -1.012 60.178 61.300 -0.183 0.000 1.119 40 I CB 1.724 39.557 38.000 -0.279 0.000 1.289 40 I HN 0.434 nan 8.210 nan 0.000 0.438 41 N N 4.661 123.336 118.700 -0.042 0.000 2.426 41 N HA 0.198 4.901 4.740 -0.062 0.000 0.257 41 N C 0.250 175.824 175.510 0.106 0.000 1.002 41 N CA -0.283 52.814 53.050 0.079 0.000 0.942 41 N CB 0.419 38.917 38.487 0.018 0.000 1.112 41 N HN 0.623 nan 8.380 nan 0.000 0.499 42 H N 1.603 120.618 119.070 -0.091 0.000 2.755 42 H HA 0.436 4.955 4.556 -0.061 0.000 0.273 42 H C -0.085 175.219 175.328 -0.040 0.000 1.055 42 H CA -0.641 55.344 56.048 -0.104 0.000 1.191 42 H CB 0.237 29.947 29.762 -0.087 0.000 1.536 42 H HN 0.445 nan 8.280 nan 0.000 0.529 43 N N 0.374 118.947 118.700 -0.212 0.000 2.952 43 N HA -0.146 4.557 4.740 -0.062 0.000 0.245 43 N C 1.012 176.323 175.510 -0.332 0.000 1.029 43 N CA 0.790 53.716 53.050 -0.208 0.000 0.870 43 N CB -1.395 37.032 38.487 -0.100 0.000 1.121 43 N HN 0.833 nan 8.380 nan 0.000 0.559 44 G N 0.374 108.723 108.800 -0.751 0.000 2.225 44 G HA2 -0.314 3.609 3.960 -0.062 0.000 0.267 44 G HA3 -0.314 3.609 3.960 -0.062 0.000 0.267 44 G C 0.889 175.623 174.900 -0.276 0.000 1.024 44 G CA 0.741 45.524 45.100 -0.529 0.000 0.784 44 G HN 0.454 nan 8.290 nan 0.000 0.507 45 L N -1.891 119.189 121.223 -0.239 0.000 2.286 45 L HA 0.368 4.670 4.340 -0.062 0.000 0.203 45 L C 1.415 178.466 176.870 0.302 0.000 1.068 45 L CA -0.074 54.811 54.840 0.075 0.000 0.811 45 L CB -0.039 42.090 42.059 0.117 0.000 0.989 45 L HN 0.228 nan 8.230 nan 0.000 0.467 46 F N 2.760 122.860 119.950 0.250 0.000 2.533 46 F HA 0.088 4.577 4.527 -0.064 0.000 0.378 46 F C 0.593 176.568 175.800 0.292 0.000 1.070 46 F CA -0.084 58.112 58.000 0.326 0.000 1.172 46 F CB 0.184 39.332 39.000 0.246 0.000 1.085 46 F HN -0.190 nan 8.300 nan 0.000 0.552 47 K N 7.141 127.499 120.400 -0.070 0.000 2.213 47 K HA 0.318 4.601 4.320 -0.062 0.000 0.270 47 K C -1.063 175.254 176.600 -0.470 0.000 1.002 47 K CA -0.461 55.583 56.287 -0.406 0.000 0.868 47 K CB 1.696 33.820 32.500 -0.626 0.000 1.093 47 K HN 0.667 nan 8.250 nan 0.000 0.454 48 Y N -0.310 119.659 120.300 -0.551 0.000 2.625 48 Y HA 0.607 5.120 4.550 -0.061 0.000 0.338 48 Y C -1.501 174.343 175.900 -0.094 0.000 1.123 48 Y CA -1.585 56.394 58.100 -0.201 0.000 1.046 48 Y CB 0.804 39.249 38.460 -0.025 0.000 1.299 48 Y HN 0.187 nan 8.280 nan 0.000 0.464 49 L N 3.399 124.811 121.223 0.316 0.000 2.317 49 L HA 0.348 4.650 4.340 -0.062 0.000 0.281 49 L C -0.296 176.527 176.870 -0.078 0.000 1.024 49 L CA -1.189 53.631 54.840 -0.033 0.000 0.810 49 L CB 1.408 43.396 42.059 -0.118 0.000 1.240 49 L HN 0.773 nan 8.230 nan 0.000 0.427 50 E N 2.262 122.346 120.200 -0.193 0.000 2.608 50 E HA 0.160 4.472 4.350 -0.062 0.000 0.259 50 E C 0.925 177.112 176.600 -0.688 0.000 0.951 50 E CA 0.782 56.930 56.400 -0.420 0.000 0.945 50 E CB 0.023 29.326 29.700 -0.662 0.000 0.916 50 E HN 0.826 nan 8.360 nan 0.000 0.477 51 G N 2.602 111.068 108.800 -0.556 0.000 2.232 51 G HA2 -0.259 3.663 3.960 -0.062 0.000 0.226 51 G HA3 -0.259 3.663 3.960 -0.062 0.000 0.226 51 G C 0.133 175.118 174.900 0.142 0.000 0.996 51 G CA 0.251 45.286 45.100 -0.109 0.000 0.626 51 G HN 0.746 nan 8.290 nan 0.000 0.509 52 H N 1.582 120.697 119.070 0.074 0.000 2.679 52 H HA 0.498 5.015 4.556 -0.064 0.000 0.369 52 H C 1.095 176.455 175.328 0.054 0.000 1.178 52 H CA 0.640 56.745 56.048 0.095 0.000 1.419 52 H CB 0.906 30.732 29.762 0.107 0.000 1.458 52 H HN 0.402 nan 8.280 nan 0.000 0.605 53 T N -0.624 114.074 114.554 0.240 0.000 2.949 53 T HA 0.547 4.859 4.350 -0.062 0.000 0.287 53 T C -0.145 174.700 174.700 0.242 0.000 1.034 53 T CA -0.962 61.213 62.100 0.125 0.000 1.018 53 T CB 0.904 69.778 68.868 0.009 0.000 1.135 53 T HN 0.784 nan 8.240 nan 0.000 0.532 54 C N -0.445 118.945 119.300 0.150 0.000 2.712 54 C HA 0.963 5.385 4.460 -0.062 0.000 0.308 54 C C 0.549 175.541 174.990 0.004 0.000 1.201 54 C CA -0.711 58.503 59.018 0.326 0.000 1.554 54 C CB 0.677 28.562 27.740 0.243 0.000 2.117 54 C HN 1.288 nan 8.230 nan 0.000 0.480 55 G N 2.031 110.873 108.800 0.071 0.000 2.319 55 G HA2 0.607 4.529 3.960 -0.062 0.000 0.308 55 G HA3 0.607 4.529 3.960 -0.062 0.000 0.308 55 G C -0.766 174.152 174.900 0.030 0.000 1.117 55 G CA -0.517 44.543 45.100 -0.067 0.000 0.903 55 G HN 0.878 nan 8.290 nan 0.000 0.436 56 I N 2.552 123.166 120.570 0.073 0.000 2.331 56 I HA 0.243 4.376 4.170 -0.062 0.000 0.292 56 I C -0.066 176.059 176.117 0.014 0.000 0.998 56 I CA -0.477 60.857 61.300 0.057 0.000 1.267 56 I CB 1.603 39.678 38.000 0.124 0.000 1.386 56 I HN 0.312 nan 8.210 nan 0.000 0.476 57 I N 8.714 129.250 120.570 -0.057 0.000 2.282 57 I HA 0.269 4.402 4.170 -0.062 0.000 0.290 57 I C -2.266 173.688 176.117 -0.271 0.000 1.090 57 I CA -1.907 59.336 61.300 -0.096 0.000 1.231 57 I CB 0.028 37.945 38.000 -0.138 0.000 1.434 57 I HN 0.243 nan 8.210 nan 0.000 0.487 58 P HA 0.025 nan 4.420 nan 0.000 0.267 58 P C -0.461 176.390 177.300 -0.749 0.000 1.209 58 P CA 0.482 62.850 63.100 -1.221 0.000 0.763 58 P CB 0.082 31.110 31.700 -1.119 0.000 0.816 59 Y N -0.981 118.696 120.300 -1.037 0.000 4.936 59 Y HA -0.288 4.223 4.550 -0.064 0.000 0.266 59 Y C 0.513 176.350 175.900 -0.105 0.000 0.909 59 Y CA 0.217 58.119 58.100 -0.330 0.000 1.828 59 Y CB -2.511 35.846 38.460 -0.172 0.000 1.283 59 Y HN 0.359 nan 8.280 nan 0.000 0.511 60 Y N 4.733 124.948 120.300 -0.143 0.000 2.425 60 Y HA 0.334 4.847 4.550 -0.062 0.000 0.331 60 Y C 0.518 176.291 175.900 -0.211 0.000 1.157 60 Y CA 0.467 58.457 58.100 -0.183 0.000 1.372 60 Y CB 0.386 38.677 38.460 -0.281 0.000 1.253 60 Y HN 0.276 nan 8.280 nan 0.000 0.536 61 N N 3.093 121.515 118.700 -0.464 0.000 2.934 61 N HA 0.284 4.987 4.740 -0.062 0.000 0.253 61 N C -1.548 173.684 175.510 -0.463 0.000 1.466 61 N CA -1.090 51.802 53.050 -0.264 0.000 0.858 61 N CB 1.589 40.100 38.487 0.039 0.000 1.459 61 N HN 0.589 nan 8.380 nan 0.000 0.532 98 R N -1.666 118.912 120.500 0.130 0.000 3.804 98 R HA -0.122 4.181 4.340 -0.062 0.000 0.459 98 R C -0.303 176.067 176.300 0.116 0.000 1.009 98 R CA 0.845 57.039 56.100 0.157 0.000 1.210 98 R CB -2.884 27.492 30.300 0.127 0.000 1.860 98 R HN 1.036 nan 8.270 nan 0.000 0.526 99 C N 1.001 120.369 119.300 0.113 0.000 2.405 99 C HA 0.858 5.280 4.460 -0.062 0.000 0.365 99 C C 1.150 176.224 174.990 0.139 0.000 1.233 99 C CA 0.064 59.137 59.018 0.092 0.000 2.230 99 C CB 1.511 29.278 27.740 0.046 0.000 2.443 99 C HN 0.540 nan 8.230 nan 0.000 0.556 100 A N 3.239 126.108 122.820 0.081 0.000 2.430 100 A HA 0.944 5.226 4.320 -0.062 0.000 0.300 100 A C -0.928 176.652 177.584 -0.007 0.000 1.124 100 A CA -0.633 51.438 52.037 0.056 0.000 0.766 100 A CB 1.147 20.159 19.000 0.020 0.000 1.328 100 A HN 0.798 nan 8.150 nan 0.000 0.424 101 R N 0.560 121.036 120.500 -0.039 0.000 2.664 101 R HA 0.571 4.873 4.340 -0.062 0.000 0.286 101 R C -1.140 174.870 176.300 -0.484 0.000 0.967 101 R CA -0.658 55.308 56.100 -0.224 0.000 0.933 101 R CB 0.829 31.021 30.300 -0.181 0.000 1.146 101 R HN 0.650 nan 8.270 nan 0.000 0.468 102 L N 2.731 123.564 121.223 -0.649 0.000 2.350 102 L HA 0.393 4.695 4.340 -0.062 0.000 0.275 102 L C -0.639 175.652 176.870 -0.964 0.000 1.099 102 L CA -0.348 54.077 54.840 -0.692 0.000 0.808 102 L CB 0.299 42.019 42.059 -0.565 0.000 1.149 102 L HN 0.446 nan 8.230 nan 0.000 0.442 103 Y N 0.347 120.509 120.300 -0.231 0.000 2.354 103 Y HA 0.209 4.720 4.550 -0.064 0.000 0.330 103 Y C 0.257 176.071 175.900 -0.143 0.000 1.011 103 Y CA -0.830 57.162 58.100 -0.180 0.000 1.099 103 Y CB 1.980 40.361 38.460 -0.132 0.000 1.179 103 Y HN 0.453 nan 8.280 nan 0.000 0.442 104 S N 4.326 120.029 115.700 0.004 0.000 2.555 104 S HA 0.159 4.591 4.470 -0.062 0.000 0.293 104 S C 0.242 174.831 174.600 -0.019 0.000 1.248 104 S CA -0.228 57.971 58.200 -0.002 0.000 1.096 104 S CB -0.322 62.884 63.200 0.010 0.000 0.881 104 S HN 0.430 nan 8.310 nan 0.000 0.498 105 I N 3.276 123.797 120.570 -0.082 0.000 2.710 105 I HA -0.022 4.110 4.170 -0.062 0.000 0.286 105 I C 1.211 177.221 176.117 -0.177 0.000 1.181 105 I CA 0.142 61.326 61.300 -0.194 0.000 1.430 105 I CB 0.777 38.540 38.000 -0.396 0.000 1.367 105 I HN 0.745 nan 8.210 nan 0.000 0.577 106 S N 2.440 118.037 115.700 -0.170 0.000 2.663 106 S HA 0.215 4.647 4.470 -0.062 0.000 0.243 106 S C 0.286 174.762 174.600 -0.206 0.000 1.009 106 S CA -0.412 57.666 58.200 -0.204 0.000 0.988 106 S CB -0.020 63.062 63.200 -0.195 0.000 0.896 106 S HN 0.686 nan 8.310 nan 0.000 0.502 107 S N 1.286 116.901 115.700 -0.142 0.000 2.798 107 S HA 0.877 5.310 4.470 -0.062 0.000 0.312 107 S C -0.212 174.421 174.600 0.055 0.000 1.122 107 S CA -0.404 57.772 58.200 -0.040 0.000 0.949 107 S CB 1.296 64.506 63.200 0.017 0.000 1.235 107 S HN 0.619 nan 8.310 nan 0.000 0.552 108 S N -0.093 115.671 115.700 0.107 0.000 2.599 108 S HA 0.481 4.914 4.470 -0.062 0.000 0.294 108 S C 0.361 174.983 174.600 0.035 0.000 1.094 108 S CA -0.935 57.308 58.200 0.072 0.000 0.931 108 S CB 1.074 64.266 63.200 -0.013 0.000 1.093 108 S HN 0.604 nan 8.310 nan 0.000 0.488 109 N N 3.031 121.607 118.700 -0.206 0.000 2.069 109 N HA -0.221 4.481 4.740 -0.062 0.000 0.196 109 N C 1.536 176.979 175.510 -0.111 0.000 1.024 109 N CA 2.128 54.972 53.050 -0.342 0.000 0.869 109 N CB -0.901 37.394 38.487 -0.320 0.000 1.035 109 N HN 0.850 nan 8.380 nan 0.000 0.434 110 N N 0.576 119.247 118.700 -0.048 0.000 2.272 110 N HA -0.164 4.539 4.740 -0.062 0.000 0.185 110 N C 0.373 175.905 175.510 0.036 0.000 1.014 110 N CA 0.635 53.684 53.050 -0.002 0.000 0.870 110 N CB -0.445 38.052 38.487 0.015 0.000 0.975 110 N HN 0.355 nan 8.380 nan 0.000 0.433 111 M N 0.955 120.597 119.600 0.070 0.000 2.217 111 M HA 0.076 4.518 4.480 -0.062 0.000 0.354 111 M C 1.611 177.988 176.300 0.128 0.000 1.225 111 M CA -0.059 55.299 55.300 0.098 0.000 1.137 111 M CB 1.526 34.197 32.600 0.117 0.000 1.576 111 M HN 0.058 nan 8.290 nan 0.000 0.461 112 E N 1.905 122.169 120.200 0.107 0.000 2.153 112 E HA -0.147 4.166 4.350 -0.062 0.000 0.194 112 E C -0.188 176.554 176.600 0.237 0.000 0.988 112 E CA 0.965 57.437 56.400 0.120 0.000 0.811 112 E CB 0.394 30.131 29.700 0.062 0.000 0.746 112 E HN 0.591 nan 8.360 nan 0.000 0.466 113 N N 0.577 119.387 118.700 0.183 0.000 2.361 113 N HA 0.231 4.933 4.740 -0.062 0.000 0.302 113 N C -0.613 174.920 175.510 0.037 0.000 1.074 113 N CA -0.509 52.626 53.050 0.142 0.000 0.850 113 N CB 1.657 40.180 38.487 0.059 0.000 1.228 113 N HN 0.003 nan 8.380 nan 0.000 0.491 114 L N -0.437 120.674 121.223 -0.186 0.000 2.399 114 L HA 0.751 5.054 4.340 -0.062 0.000 0.266 114 L C 0.486 177.211 176.870 -0.241 0.000 1.114 114 L CA -0.488 54.204 54.840 -0.247 0.000 0.804 114 L CB 0.973 42.728 42.059 -0.506 0.000 1.146 114 L HN 0.509 nan 8.230 nan 0.000 0.451 115 S N 1.263 116.832 115.700 -0.219 0.000 2.566 115 S HA 0.916 5.349 4.470 -0.062 0.000 0.298 115 S C -0.785 173.665 174.600 -0.250 0.000 1.083 115 S CA -0.677 57.370 58.200 -0.256 0.000 0.978 115 S CB 1.914 65.059 63.200 -0.090 0.000 1.073 115 S HN 0.747 nan 8.310 nan 0.000 0.491 116 V N 1.080 120.814 119.914 -0.301 0.000 2.808 116 V HA 0.796 4.879 4.120 -0.062 0.000 0.308 116 V C -0.530 175.490 176.094 -0.124 0.000 1.099 116 V CA -0.448 61.745 62.300 -0.178 0.000 0.920 116 V CB 2.056 33.750 31.823 -0.216 0.000 1.014 116 V HN 1.336 nan 8.190 nan 0.000 0.425 117 A N 6.433 129.273 122.820 0.034 0.000 2.271 117 A HA 0.889 5.172 4.320 -0.062 0.000 0.317 117 A C -0.842 176.746 177.584 0.006 0.000 1.245 117 A CA -0.339 51.741 52.037 0.070 0.000 0.857 117 A CB 0.363 19.495 19.000 0.220 0.000 1.175 117 A HN 0.716 nan 8.150 nan 0.000 0.512 118 I N 2.496 123.024 120.570 -0.071 0.000 2.418 118 I HA 0.312 4.445 4.170 -0.062 0.000 0.287 118 I C 0.200 176.297 176.117 -0.034 0.000 1.008 118 I CA -0.536 60.701 61.300 -0.105 0.000 1.104 118 I CB 1.914 39.706 38.000 -0.347 0.000 1.264 118 I HN 0.691 nan 8.210 nan 0.000 0.438 119 K N 5.788 126.188 120.400 0.000 0.000 2.185 119 K HA 0.472 4.754 4.320 -0.062 0.000 0.271 119 K C -0.932 175.584 176.600 -0.141 0.000 1.013 119 K CA -0.427 55.802 56.287 -0.096 0.000 0.943 119 K CB 0.927 33.352 32.500 -0.125 0.000 0.998 119 K HN 0.458 nan 8.250 nan 0.000 0.468 120 I N 5.170 125.666 120.570 -0.123 0.000 2.337 120 I HA 0.113 4.246 4.170 -0.062 0.000 0.285 120 I C -0.171 175.962 176.117 0.027 0.000 1.041 120 I CA -0.346 60.964 61.300 0.017 0.000 1.199 120 I CB 0.715 38.799 38.000 0.140 0.000 1.370 120 I HN 0.515 nan 8.210 nan 0.000 0.470 121 H N 6.461 125.669 119.070 0.229 0.000 2.722 121 H HA 0.413 4.924 4.556 -0.076 0.000 0.328 121 H C -0.233 175.241 175.328 0.244 0.000 1.067 121 H CA -0.000 56.176 56.048 0.215 0.000 1.447 121 H CB 0.879 30.766 29.762 0.209 0.000 1.469 121 H HN 0.458 nan 8.280 nan 0.000 0.544 122 K N 2.100 122.661 120.400 0.270 0.000 2.372 122 K HA 0.533 4.815 4.320 -0.062 0.000 0.251 122 K C -1.362 175.392 176.600 0.258 0.000 1.055 122 K CA -0.931 55.410 56.287 0.090 0.000 0.879 122 K CB 2.514 34.901 32.500 -0.188 0.000 1.384 122 K HN 0.629 nan 8.250 nan 0.000 0.465 123 Y N -2.073 118.184 120.300 -0.072 0.000 2.409 123 Y HA 0.348 4.861 4.550 -0.061 0.000 0.321 123 Y C -0.929 174.938 175.900 -0.055 0.000 1.209 123 Y CA -1.243 56.835 58.100 -0.038 0.000 1.086 123 Y CB 0.639 39.098 38.460 -0.003 0.000 1.320 123 Y HN 0.462 nan 8.280 nan 0.000 0.440 134 N N 0.528 118.890 118.700 -0.563 0.000 2.514 134 N HA 0.566 5.269 4.740 -0.062 0.000 0.277 134 N C -1.443 173.643 175.510 -0.708 0.000 1.126 134 N CA -0.222 52.431 53.050 -0.661 0.000 0.978 134 N CB 0.844 38.702 38.487 -1.048 0.000 1.106 134 N HN 0.271 nan 8.380 nan 0.000 0.461 135 Y N -0.323 119.914 120.300 -0.106 0.000 2.602 135 Y HA 0.473 4.985 4.550 -0.064 0.000 0.330 135 Y C 1.190 177.275 175.900 0.308 0.000 1.114 135 Y CA -0.832 57.332 58.100 0.106 0.000 1.182 135 Y CB 1.042 39.568 38.460 0.111 0.000 1.305 135 Y HN 0.459 nan 8.280 nan 0.000 0.502 136 G N -0.417 108.706 108.800 0.539 0.000 2.651 136 G HA2 -0.053 3.870 3.960 -0.062 0.000 0.260 136 G HA3 -0.053 3.870 3.960 -0.062 0.000 0.260 136 G C 0.105 175.272 174.900 0.445 0.000 1.216 136 G CA -0.039 45.341 45.100 0.466 0.000 0.913 136 G HN 0.775 nan 8.290 nan 0.000 0.535 137 Y N -0.351 120.114 120.300 0.275 0.000 2.070 137 Y HA -0.173 4.337 4.550 -0.066 0.000 0.279 137 Y C 2.742 178.836 175.900 0.323 0.000 1.134 137 Y CA 1.973 60.238 58.100 0.274 0.000 1.113 137 Y CB -0.731 37.845 38.460 0.192 0.000 0.981 137 Y HN 0.415 nan 8.280 nan 0.000 0.487 138 C N -0.175 119.190 119.300 0.109 0.000 2.457 138 C HA -0.057 4.366 4.460 -0.062 0.000 0.278 138 C C 2.884 177.960 174.990 0.144 0.000 1.309 138 C CA 1.561 60.601 59.018 0.037 0.000 1.735 138 C CB -1.527 26.330 27.740 0.196 0.000 1.992 138 C HN 0.719 nan 8.230 nan 0.000 0.493 139 S N 0.571 116.405 115.700 0.222 0.000 2.383 139 S HA -0.066 4.367 4.470 -0.062 0.000 0.229 139 S C 1.973 176.606 174.600 0.055 0.000 1.030 139 S CA 1.543 59.853 58.200 0.183 0.000 1.002 139 S CB -0.735 62.658 63.200 0.321 0.000 0.829 139 S HN 0.828 nan 8.310 nan 0.000 0.467 140 G N 0.783 109.649 108.800 0.110 0.000 2.408 140 G HA2 -0.183 3.739 3.960 -0.062 0.000 0.217 140 G HA3 -0.183 3.739 3.960 -0.062 0.000 0.217 140 G C 1.219 176.077 174.900 -0.069 0.000 1.150 140 G CA 0.607 45.681 45.100 -0.043 0.000 0.776 140 G HN 0.503 nan 8.290 nan 0.000 0.542 141 F N 1.664 121.490 119.950 -0.207 0.000 2.102 141 F HA -0.058 4.430 4.527 -0.065 0.000 0.298 141 F C 2.330 177.906 175.800 -0.373 0.000 1.105 141 F CA 0.989 58.696 58.000 -0.489 0.000 1.239 141 F CB -0.070 38.409 39.000 -0.867 0.000 0.991 141 F HN 0.023 nan 8.300 nan 0.000 0.474 142 I N 0.426 120.700 120.570 -0.494 0.000 2.394 142 I HA -0.212 3.921 4.170 -0.062 0.000 0.251 142 I C 2.413 178.230 176.117 -0.500 0.000 1.136 142 I CA 1.032 61.992 61.300 -0.568 0.000 1.425 142 I CB -1.308 36.499 38.000 -0.322 0.000 1.079 142 I HN 0.171 nan 8.210 nan 0.000 0.425 143 K N 1.840 122.012 120.400 -0.380 0.000 2.044 143 K HA -0.176 4.106 4.320 -0.062 0.000 0.210 143 K C 1.243 177.597 176.600 -0.410 0.000 1.049 143 K CA 1.668 57.725 56.287 -0.382 0.000 0.927 143 K CB -0.394 31.811 32.500 -0.491 0.000 0.713 143 K HN 0.452 nan 8.250 nan 0.000 0.443 144 N N 0.263 118.736 118.700 -0.379 0.000 2.314 144 N HA 0.004 4.707 4.740 -0.062 0.000 0.200 144 N C -0.344 174.957 175.510 -0.348 0.000 1.135 144 N CA -0.413 52.458 53.050 -0.299 0.000 0.835 144 N CB 0.250 38.627 38.487 -0.183 0.000 0.989 144 N HN -0.040 nan 8.380 nan 0.000 0.478 145 L N 1.527 122.455 121.223 -0.492 0.000 2.426 145 L HA 0.149 4.452 4.340 -0.062 0.000 0.271 145 L C 0.053 176.708 176.870 -0.359 0.000 1.169 145 L CA 0.584 55.122 54.840 -0.503 0.000 0.836 145 L CB 0.454 42.127 42.059 -0.643 0.000 1.112 145 L HN -0.004 nan 8.230 nan 0.000 0.465 146 K N 3.586 123.822 120.400 -0.274 0.000 2.267 146 K HA 0.425 4.708 4.320 -0.062 0.000 0.246 146 K C -0.837 175.655 176.600 -0.180 0.000 0.954 146 K CA -1.291 54.873 56.287 -0.205 0.000 0.824 146 K CB 1.822 34.233 32.500 -0.148 0.000 1.167 146 K HN 0.239 nan 8.250 nan 0.000 0.431 147 I N 2.932 123.413 120.570 -0.149 0.000 2.821 147 I HA -0.178 3.954 4.170 -0.062 0.000 0.294 147 I C 0.745 176.801 176.117 -0.103 0.000 1.210 147 I CA 1.112 62.340 61.300 -0.120 0.000 1.430 147 I CB -0.980 36.965 38.000 -0.092 0.000 1.356 147 I HN 0.746 nan 8.210 nan 0.000 0.563 148 N N 2.574 121.213 118.700 -0.102 0.000 2.882 148 N HA -0.176 4.526 4.740 -0.062 0.000 0.249 148 N C -0.636 174.821 175.510 -0.088 0.000 1.079 148 N CA 0.752 53.750 53.050 -0.087 0.000 0.800 148 N CB -0.861 37.587 38.487 -0.065 0.000 1.124 148 N HN 0.640 nan 8.380 nan 0.000 0.557 149 D N 0.217 120.550 120.400 -0.112 0.000 2.387 149 D HA 0.223 4.826 4.640 -0.062 0.000 0.251 149 D C -0.072 176.164 176.300 -0.105 0.000 1.141 149 D CA 0.017 53.959 54.000 -0.097 0.000 0.987 149 D CB 0.417 41.141 40.800 -0.126 0.000 1.116 149 D HN 0.089 nan 8.370 nan 0.000 0.491 150 D N 0.162 120.520 120.400 -0.069 0.000 2.302 150 D HA 0.367 4.969 4.640 -0.062 0.000 0.248 150 D C -0.050 176.179 176.300 -0.119 0.000 1.094 150 D CA -0.031 53.877 54.000 -0.152 0.000 0.897 150 D CB 0.897 41.629 40.800 -0.114 0.000 1.200 150 D HN 0.202 nan 8.370 nan 0.000 0.429 151 I N 0.494 120.900 120.570 -0.273 0.000 2.533 151 I HA 0.294 4.426 4.170 -0.062 0.000 0.290 151 I C -1.097 174.802 176.117 -0.362 0.000 1.056 151 I CA -1.105 60.112 61.300 -0.138 0.000 1.057 151 I CB 1.367 39.279 38.000 -0.147 0.000 1.240 151 I HN 0.101 nan 8.210 nan 0.000 0.423 152 Y N 5.711 125.945 120.300 -0.110 0.000 2.342 152 Y HA 0.641 5.153 4.550 -0.063 0.000 0.338 152 Y C -0.100 175.639 175.900 -0.268 0.000 0.965 152 Y CA -0.582 57.385 58.100 -0.221 0.000 1.159 152 Y CB 1.216 39.487 38.460 -0.314 0.000 1.157 152 Y HN 0.319 nan 8.280 nan 0.000 0.486 153 L N 2.487 123.547 121.223 -0.272 0.000 2.358 153 L HA 0.740 5.043 4.340 -0.062 0.000 0.268 153 L C 0.011 176.843 176.870 -0.062 0.000 1.032 153 L CA -1.063 53.567 54.840 -0.349 0.000 0.805 153 L CB 1.886 43.355 42.059 -0.984 0.000 1.253 153 L HN 0.572 nan 8.230 nan 0.000 0.452 154 T N -1.510 113.215 114.554 0.286 0.000 2.864 154 T HA 0.595 4.908 4.350 -0.062 0.000 0.299 154 T C 0.383 175.444 174.700 0.601 0.000 1.011 154 T CA -0.035 62.362 62.100 0.496 0.000 0.975 154 T CB 1.300 70.365 68.868 0.329 0.000 0.962 154 T HN 1.063 nan 8.240 nan 0.000 0.448 155 G N 3.146 112.222 108.800 0.460 0.000 2.652 155 G HA2 0.166 4.088 3.960 -0.062 0.000 0.318 155 G HA3 0.166 4.088 3.960 -0.062 0.000 0.318 155 G C 0.147 174.794 174.900 -0.421 0.000 1.295 155 G CA 0.307 45.359 45.100 -0.081 0.000 0.999 155 G HN 2.006 nan 8.290 nan 0.000 0.548 156 A N -0.618 121.923 122.820 -0.465 0.000 2.414 156 A HA 0.773 5.056 4.320 -0.062 0.000 0.306 156 A C -0.639 176.545 177.584 -0.667 0.000 1.054 156 A CA -0.340 51.394 52.037 -0.504 0.000 0.724 156 A CB 1.312 19.971 19.000 -0.569 0.000 1.267 156 A HN 0.901 nan 8.150 nan 0.000 0.418 157 H N 0.738 119.644 119.070 -0.274 0.000 2.529 157 H HA 0.605 5.125 4.556 -0.060 0.000 0.348 157 H C 0.672 175.958 175.328 -0.069 0.000 1.079 157 H CA 0.522 56.478 56.048 -0.154 0.000 1.198 157 H CB 1.753 31.482 29.762 -0.055 0.000 1.521 157 H HN 1.626 nan 8.280 nan 0.000 0.514 158 G N 1.363 110.177 108.800 0.023 0.000 2.760 158 G HA2 -0.269 3.654 3.960 -0.062 0.000 0.246 158 G HA3 -0.269 3.654 3.960 -0.062 0.000 0.246 158 G C -1.059 173.859 174.900 0.029 0.000 1.359 158 G CA -0.443 44.736 45.100 0.132 0.000 0.861 158 G HN 0.640 nan 8.290 nan 0.000 0.541 159 Y N -1.103 119.411 120.300 0.357 0.000 2.696 159 Y HA 0.418 4.929 4.550 -0.064 0.000 0.255 159 Y C 0.700 176.804 175.900 0.340 0.000 1.103 159 Y CA -0.498 57.798 58.100 0.327 0.000 1.126 159 Y CB 0.686 39.288 38.460 0.237 0.000 1.197 159 Y HN 0.492 nan 8.280 nan 0.000 0.574 160 F N 2.563 122.690 119.950 0.294 0.000 2.660 160 F HA 0.372 4.868 4.527 -0.052 0.000 0.342 160 F C -0.215 175.775 175.800 0.317 0.000 1.195 160 F CA -0.513 57.661 58.000 0.291 0.000 1.300 160 F CB -0.562 38.597 39.000 0.266 0.000 1.616 160 F HN 0.076 nan 8.300 nan 0.000 0.592 161 N N 1.859 120.636 118.700 0.129 0.000 2.545 161 N HA 0.471 5.174 4.740 -0.062 0.000 0.289 161 N C -0.849 174.727 175.510 0.110 0.000 1.279 161 N CA -0.669 52.481 53.050 0.166 0.000 0.824 161 N CB 1.622 40.128 38.487 0.031 0.000 1.395 161 N HN 0.131 nan 8.380 nan 0.000 0.526 162 L N 1.493 122.869 121.223 0.255 0.000 2.418 162 L HA 0.373 4.676 4.340 -0.062 0.000 0.265 162 L C -1.733 175.221 176.870 0.141 0.000 1.143 162 L CA -1.474 53.453 54.840 0.145 0.000 0.809 162 L CB 0.086 42.257 42.059 0.188 0.000 1.124 162 L HN 0.295 nan 8.230 nan 0.000 0.456 163 P HA 0.107 nan 4.420 nan 0.000 0.272 163 P C -0.367 177.002 177.300 0.115 0.000 1.223 163 P CA -0.347 62.837 63.100 0.139 0.000 0.784 163 P CB 0.604 32.398 31.700 0.157 0.000 0.923 164 N N 1.709 120.461 118.700 0.086 0.000 2.149 164 N HA -0.188 4.515 4.740 -0.062 0.000 0.188 164 N C 1.152 176.700 175.510 0.063 0.000 1.019 164 N CA 1.770 54.860 53.050 0.065 0.000 0.857 164 N CB -0.797 37.719 38.487 0.049 0.000 0.997 164 N HN 0.586 nan 8.380 nan 0.000 0.426 165 D N 0.496 120.935 120.400 0.065 0.000 2.218 165 D HA -0.049 4.554 4.640 -0.062 0.000 0.204 165 D C 0.430 176.774 176.300 0.074 0.000 0.976 165 D CA 0.490 54.524 54.000 0.057 0.000 0.853 165 D CB -0.675 40.152 40.800 0.045 0.000 0.939 165 D HN 0.213 nan 8.370 nan 0.000 0.481 166 A N 1.006 123.891 122.820 0.107 0.000 2.567 166 A HA 0.378 4.661 4.320 -0.062 0.000 0.240 166 A C 1.581 179.231 177.584 0.110 0.000 1.053 166 A CA 0.758 52.881 52.037 0.144 0.000 0.755 166 A CB -0.758 18.382 19.000 0.233 0.000 0.978 166 A HN 0.937 nan 8.150 nan 0.000 0.507 167 I N -2.071 118.602 120.570 0.171 0.000 5.410 167 I HA -0.323 3.810 4.170 -0.062 0.000 0.228 167 I C 0.498 176.672 176.117 0.096 0.000 1.811 167 I CA 1.772 63.164 61.300 0.153 0.000 1.780 167 I CB -1.768 36.259 38.000 0.046 0.000 3.340 167 I HN 0.639 nan 8.210 nan 0.000 0.209 168 Q N 0.567 120.412 119.800 0.074 0.000 2.189 168 Q HA 0.314 4.617 4.340 -0.062 0.000 0.223 168 Q C 1.254 177.269 176.000 0.026 0.000 0.828 168 Q CA -0.053 55.775 55.803 0.041 0.000 0.967 168 Q CB 0.809 29.567 28.738 0.034 0.000 1.139 168 Q HN 0.479 nan 8.270 nan 0.000 0.497 169 K N 0.107 120.528 120.400 0.035 0.000 2.562 169 K HA 0.162 4.444 4.320 -0.062 0.000 0.218 169 K C -0.297 176.289 176.600 -0.023 0.000 1.374 169 K CA 0.009 56.297 56.287 0.002 0.000 0.996 169 K CB 0.817 33.320 32.500 0.005 0.000 1.127 169 K HN 0.165 nan 8.250 nan 0.000 0.603 170 N N 2.696 121.409 118.700 0.022 0.000 2.725 170 N HA -0.162 4.540 4.740 -0.062 0.000 0.251 170 N C -0.189 175.236 175.510 -0.141 0.000 1.031 170 N CA 1.002 53.980 53.050 -0.121 0.000 0.720 170 N CB -0.775 37.570 38.487 -0.237 0.000 0.930 170 N HN 0.313 nan 8.380 nan 0.000 0.543 171 T N -0.432 114.105 114.554 -0.028 0.000 2.899 171 T HA 0.207 4.520 4.350 -0.062 0.000 0.295 171 T C 0.216 174.642 174.700 -0.457 0.000 1.033 171 T CA -0.138 61.818 62.100 -0.240 0.000 1.084 171 T CB 0.736 69.440 68.868 -0.272 0.000 0.979 171 T HN 0.229 nan 8.240 nan 0.000 0.532 172 N N 1.829 120.263 118.700 -0.442 0.000 2.456 172 N HA 0.511 5.213 4.740 -0.062 0.000 0.288 172 N C -1.215 173.985 175.510 -0.516 0.000 1.059 172 N CA -0.621 52.221 53.050 -0.348 0.000 0.946 172 N CB 1.017 39.449 38.487 -0.091 0.000 1.150 172 N HN 0.515 nan 8.380 nan 0.000 0.479 173 F N 1.250 121.104 119.950 -0.160 0.000 2.540 173 F HA 0.509 4.999 4.527 -0.061 0.000 0.317 173 F C -0.096 175.405 175.800 -0.497 0.000 1.104 173 F CA -1.044 56.716 58.000 -0.400 0.000 0.913 173 F CB 1.600 40.041 39.000 -0.932 0.000 1.170 173 F HN 0.139 nan 8.300 nan 0.000 0.450 174 I N 3.791 124.294 120.570 -0.112 0.000 2.330 174 I HA 0.311 4.444 4.170 -0.062 0.000 0.289 174 I C -1.036 175.090 176.117 0.015 0.000 1.001 174 I CA -0.340 60.923 61.300 -0.061 0.000 1.193 174 I CB 0.906 38.978 38.000 0.120 0.000 1.345 174 I HN 0.452 nan 8.210 nan 0.000 0.461 175 F N 6.764 126.666 119.950 -0.079 0.000 2.427 175 F HA 0.577 5.066 4.527 -0.064 0.000 0.346 175 F C 0.202 175.926 175.800 -0.125 0.000 1.120 175 F CA -0.970 56.744 58.000 -0.476 0.000 1.033 175 F CB 1.435 39.640 39.000 -1.325 0.000 1.126 175 F HN 0.196 nan 8.300 nan 0.000 0.462 176 I N 3.148 123.924 120.570 0.344 0.000 2.433 176 I HA 0.804 4.937 4.170 -0.062 0.000 0.292 176 I C -0.492 175.967 176.117 0.570 0.000 1.001 176 I CA -0.794 60.776 61.300 0.451 0.000 1.119 176 I CB 1.779 40.011 38.000 0.388 0.000 1.289 176 I HN 0.616 nan 8.210 nan 0.000 0.438 177 A N 3.629 126.756 122.820 0.512 0.000 2.549 177 A HA 0.858 5.141 4.320 -0.062 0.000 0.297 177 A C -0.477 177.376 177.584 0.448 0.000 1.061 177 A CA -0.566 51.740 52.037 0.449 0.000 0.690 177 A CB 2.098 21.333 19.000 0.392 0.000 1.287 177 A HN 0.758 nan 8.150 nan 0.000 0.402 178 T N -0.853 113.889 114.554 0.313 0.000 2.907 178 T HA 0.709 5.022 4.350 -0.062 0.000 0.292 178 T C 0.939 175.836 174.700 0.327 0.000 1.043 178 T CA 0.685 62.976 62.100 0.318 0.000 1.003 178 T CB 1.141 70.081 68.868 0.120 0.000 1.084 178 T HN 2.641 nan 8.240 nan 0.000 0.483 179 G N 2.566 111.590 108.800 0.372 0.000 2.684 179 G HA2 -0.416 3.507 3.960 -0.062 0.000 0.332 179 G HA3 -0.416 3.507 3.960 -0.062 0.000 0.332 179 G C 1.281 176.396 174.900 0.358 0.000 1.306 179 G CA 2.137 47.428 45.100 0.318 0.000 1.002 179 G HN 2.105 nan 8.290 nan 0.000 0.545 180 T N -0.906 113.808 114.554 0.267 0.000 3.077 180 T HA 0.210 4.522 4.350 -0.062 0.000 0.269 180 T C 2.360 177.197 174.700 0.227 0.000 1.146 180 T CA 1.494 63.753 62.100 0.264 0.000 1.091 180 T CB -0.536 68.502 68.868 0.283 0.000 0.892 180 T HN 1.680 nan 8.240 nan 0.000 0.533 181 G N 1.235 110.143 108.800 0.180 0.000 2.501 181 G HA2 -0.101 3.822 3.960 -0.062 0.000 0.220 181 G HA3 -0.101 3.822 3.960 -0.062 0.000 0.220 181 G C 1.232 176.082 174.900 -0.083 0.000 1.114 181 G CA 0.516 45.651 45.100 0.058 0.000 0.757 181 G HN 0.557 nan 8.290 nan 0.000 0.559 182 I N 0.600 121.126 120.570 -0.074 0.000 2.830 182 I HA -0.006 4.127 4.170 -0.062 0.000 0.263 182 I C 2.662 178.704 176.117 -0.125 0.000 1.230 182 I CA 0.612 61.775 61.300 -0.228 0.000 1.480 182 I CB -0.135 37.527 38.000 -0.564 0.000 1.095 182 I HN 0.058 nan 8.210 nan 0.000 0.455 183 S N 1.661 117.342 115.700 -0.032 0.000 2.359 183 S HA -0.118 4.315 4.470 -0.062 0.000 0.222 183 S C -0.393 174.109 174.600 -0.164 0.000 1.038 183 S CA 2.188 60.361 58.200 -0.044 0.000 1.051 183 S CB -1.302 61.934 63.200 0.059 0.000 0.944 183 S HN 0.410 nan 8.310 nan 0.000 0.433 184 P HA -0.127 nan 4.420 nan 0.000 0.216 184 P C 0.744 178.040 177.300 -0.007 0.000 1.150 184 P CA 1.371 64.413 63.100 -0.098 0.000 0.837 184 P CB -0.273 31.503 31.700 0.126 0.000 0.786 185 Y N -0.190 120.065 120.300 -0.075 0.000 2.274 185 Y HA -0.114 4.396 4.550 -0.066 0.000 0.290 185 Y C 2.604 178.391 175.900 -0.188 0.000 1.145 185 Y CA -0.011 57.882 58.100 -0.346 0.000 1.203 185 Y CB -1.580 36.542 38.460 -0.563 0.000 0.984 185 Y HN -0.112 nan 8.280 nan 0.000 0.533 186 I N -0.793 119.737 120.570 -0.067 0.000 2.226 186 I HA -0.254 3.878 4.170 -0.062 0.000 0.245 186 I C 2.333 178.339 176.117 -0.185 0.000 1.100 186 I CA 1.139 62.349 61.300 -0.151 0.000 1.374 186 I CB -1.468 36.289 38.000 -0.404 0.000 1.057 186 I HN 0.126 nan 8.210 nan 0.000 0.413 187 S N 1.036 116.587 115.700 -0.248 0.000 2.359 187 S HA -0.191 4.241 4.470 -0.062 0.000 0.223 187 S C 1.952 176.345 174.600 -0.346 0.000 1.039 187 S CA 1.626 59.630 58.200 -0.326 0.000 1.042 187 S CB -0.456 62.452 63.200 -0.487 0.000 0.915 187 S HN 0.312 nan 8.310 nan 0.000 0.439 188 F N 1.496 121.285 119.950 -0.268 0.000 2.102 188 F HA -0.043 4.445 4.527 -0.065 0.000 0.298 188 F C 2.119 177.759 175.800 -0.266 0.000 1.105 188 F CA 0.826 58.633 58.000 -0.321 0.000 1.239 188 F CB -0.722 37.963 39.000 -0.526 0.000 0.991 188 F HN 0.110 nan 8.300 nan 0.000 0.474 189 L N -0.111 121.085 121.223 -0.046 0.000 2.079 189 L HA -0.251 4.052 4.340 -0.062 0.000 0.210 189 L C 2.256 179.073 176.870 -0.089 0.000 1.081 189 L CA 1.508 56.263 54.840 -0.141 0.000 0.752 189 L CB -0.702 41.109 42.059 -0.414 0.000 0.896 189 L HN 0.119 nan 8.230 nan 0.000 0.433 190 K N -0.156 120.235 120.400 -0.014 0.000 2.155 190 K HA -0.170 4.113 4.320 -0.062 0.000 0.203 190 K C 2.192 178.846 176.600 0.091 0.000 1.052 190 K CA 0.942 57.306 56.287 0.128 0.000 0.948 190 K CB 0.022 32.547 32.500 0.043 0.000 0.728 190 K HN 0.195 nan 8.250 nan 0.000 0.448 191 K N 1.135 121.515 120.400 -0.033 0.000 2.067 191 K HA -0.025 4.257 4.320 -0.062 0.000 0.203 191 K C 1.990 178.529 176.600 -0.102 0.000 1.048 191 K CA 0.685 56.936 56.287 -0.060 0.000 0.954 191 K CB 0.057 32.489 32.500 -0.114 0.000 0.737 191 K HN 0.033 nan 8.250 nan 0.000 0.444 192 L N 0.128 121.214 121.223 -0.229 0.000 2.131 192 L HA -0.125 4.178 4.340 -0.062 0.000 0.210 192 L C 1.333 177.862 176.870 -0.568 0.000 1.092 192 L CA 1.194 55.726 54.840 -0.513 0.000 0.759 192 L CB -0.135 41.381 42.059 -0.905 0.000 0.903 192 L HN 0.151 nan 8.230 nan 0.000 0.435 193 F N -0.600 119.247 119.950 -0.172 0.000 2.647 193 F HA 0.405 4.894 4.527 -0.064 0.000 0.300 193 F C 1.263 177.127 175.800 0.107 0.000 1.106 193 F CA -0.086 57.836 58.000 -0.131 0.000 1.313 193 F CB -0.208 38.611 39.000 -0.301 0.000 1.007 193 F HN -0.029 nan 8.300 nan 0.000 0.536 194 A N 0.499 123.445 122.820 0.211 0.000 2.312 194 A HA -0.336 3.947 4.320 -0.062 0.000 0.286 194 A C 0.063 177.826 177.584 0.299 0.000 1.425 194 A CA 0.288 52.451 52.037 0.209 0.000 0.748 194 A CB -2.743 16.352 19.000 0.159 0.000 1.126 194 A HN 0.531 nan 8.150 nan 0.000 0.368 195 Y N 0.722 121.166 120.300 0.240 0.000 2.425 195 Y HA 0.438 4.952 4.550 -0.060 0.000 0.331 195 Y C 0.407 176.355 175.900 0.079 0.000 1.157 195 Y CA 0.672 58.906 58.100 0.222 0.000 1.372 195 Y CB 0.678 39.315 38.460 0.295 0.000 1.253 195 Y HN 0.556 nan 8.280 nan 0.000 0.536 196 D N 5.758 125.834 120.400 -0.540 0.000 2.602 196 D HA 0.122 4.724 4.640 -0.062 0.000 0.245 196 D C 0.220 176.115 176.300 -0.676 0.000 1.325 196 D CA -0.507 53.259 54.000 -0.389 0.000 0.952 196 D CB 1.593 42.265 40.800 -0.213 0.000 1.317 196 D HN 0.763 nan 8.370 nan 0.000 0.577 197 K N 3.025 123.166 120.400 -0.433 0.000 2.057 197 K HA -0.153 4.130 4.320 -0.062 0.000 0.207 197 K C 0.987 177.409 176.600 -0.296 0.000 1.049 197 K CA 1.261 57.346 56.287 -0.337 0.000 0.931 197 K CB 0.246 32.723 32.500 -0.038 0.000 0.714 197 K HN 0.239 nan 8.250 nan 0.000 0.440 198 N N 0.897 119.469 118.700 -0.212 0.000 2.106 198 N HA -0.142 4.561 4.740 -0.062 0.000 0.188 198 N C 0.399 175.755 175.510 -0.256 0.000 1.029 198 N CA 0.964 53.910 53.050 -0.174 0.000 0.848 198 N CB -0.331 38.100 38.487 -0.093 0.000 1.007 198 N HN 0.158 nan 8.380 nan 0.000 0.423 199 N N 1.031 119.543 118.700 -0.313 0.000 2.626 199 N HA 0.077 4.780 4.740 -0.062 0.000 0.242 199 N C -0.439 174.731 175.510 -0.567 0.000 1.005 199 N CA -0.180 52.586 53.050 -0.473 0.000 0.905 199 N CB 0.469 38.850 38.487 -0.177 0.000 1.128 199 N HN -0.019 nan 8.380 nan 0.000 0.512 200 L N 4.318 125.056 121.223 -0.808 0.000 2.857 200 L HA 0.276 4.579 4.340 -0.062 0.000 0.249 200 L C -0.305 176.424 176.870 -0.236 0.000 1.172 200 L CA 0.219 54.750 54.840 -0.516 0.000 0.980 200 L CB -0.725 41.009 42.059 -0.541 0.000 1.299 200 L HN 0.550 nan 8.230 nan 0.000 0.535 201 Y N -1.545 118.780 120.300 0.042 0.000 2.497 201 Y HA 0.332 4.845 4.550 -0.062 0.000 0.265 201 Y C 0.727 176.663 175.900 0.060 0.000 1.111 201 Y CA -0.770 57.365 58.100 0.058 0.000 1.288 201 Y CB -0.370 38.107 38.460 0.029 0.000 1.082 201 Y HN 0.112 nan 8.280 nan 0.000 0.536 202 N N 1.896 120.780 118.700 0.307 0.000 2.499 202 N HA 0.197 4.900 4.740 -0.062 0.000 0.281 202 N C 0.447 176.083 175.510 0.211 0.000 1.098 202 N CA -0.540 52.649 53.050 0.232 0.000 0.979 202 N CB 1.161 39.779 38.487 0.217 0.000 1.121 202 N HN 0.180 nan 8.380 nan 0.000 0.466 203 R N 1.367 121.988 120.500 0.201 0.000 2.062 203 R HA -0.086 4.217 4.340 -0.062 0.000 0.229 203 R C 0.345 176.861 176.300 0.360 0.000 1.128 203 R CA 0.526 56.800 56.100 0.290 0.000 0.960 203 R CB -0.370 30.065 30.300 0.226 0.000 0.855 203 R HN 0.657 nan 8.270 nan 0.000 0.432 204 N N 1.336 120.182 118.700 0.244 0.000 2.708 204 N HA -0.162 4.540 4.740 -0.062 0.000 0.251 204 N C -1.467 174.179 175.510 0.227 0.000 1.017 204 N CA 0.937 54.109 53.050 0.203 0.000 0.742 204 N CB -0.823 37.769 38.487 0.175 0.000 0.943 204 N HN 0.305 nan 8.380 nan 0.000 0.539 205 S N -0.568 115.287 115.700 0.258 0.000 2.478 205 S HA 0.607 5.040 4.470 -0.062 0.000 0.312 205 S C 0.418 175.110 174.600 0.153 0.000 1.094 205 S CA -0.853 57.481 58.200 0.224 0.000 1.081 205 S CB 1.599 64.999 63.200 0.334 0.000 1.007 205 S HN 0.177 nan 8.310 nan 0.000 0.475 206 N N 1.124 119.885 118.700 0.101 0.000 2.205 206 N HA 0.153 4.856 4.740 -0.062 0.000 0.201 206 N C -1.170 174.383 175.510 0.073 0.000 1.128 206 N CA -0.028 53.068 53.050 0.078 0.000 0.867 206 N CB 0.164 38.689 38.487 0.063 0.000 0.996 206 N HN 0.805 nan 8.380 nan 0.000 0.503 207 Y N 0.221 120.459 120.300 -0.104 0.000 2.328 207 Y HA 0.345 4.858 4.550 -0.062 0.000 0.337 207 Y C 0.467 176.297 175.900 -0.116 0.000 0.966 207 Y CA -0.290 57.714 58.100 -0.159 0.000 1.136 207 Y CB 1.304 39.574 38.460 -0.317 0.000 1.170 207 Y HN -0.173 nan 8.280 nan 0.000 0.470 208 T N 4.486 118.663 114.554 -0.629 0.000 3.092 208 T HA 0.245 4.557 4.350 -0.062 0.000 0.258 208 T C 0.765 175.161 174.700 -0.506 0.000 1.031 208 T CA 0.293 62.149 62.100 -0.406 0.000 0.925 208 T CB -0.079 68.689 68.868 -0.167 0.000 1.036 208 T HN 0.866 nan 8.240 nan 0.000 0.544 209 G N 0.192 108.345 108.800 -1.078 0.000 2.651 209 G HA2 0.406 4.328 3.960 -0.062 0.000 0.260 209 G HA3 0.406 4.328 3.960 -0.062 0.000 0.260 209 G C -1.060 173.794 174.900 -0.077 0.000 1.216 209 G CA -0.363 44.444 45.100 -0.487 0.000 0.913 209 G HN 0.286 nan 8.290 nan 0.000 0.535 210 Y N -0.606 119.647 120.300 -0.079 0.000 2.310 210 Y HA 0.560 5.073 4.550 -0.062 0.000 0.326 210 Y C 0.302 176.210 175.900 0.013 0.000 1.151 210 Y CA -0.669 57.424 58.100 -0.011 0.000 1.195 210 Y CB 1.132 39.556 38.460 -0.059 0.000 1.210 210 Y HN 0.204 nan 8.280 nan 0.000 0.483 211 I N 5.143 125.541 120.570 -0.287 0.000 2.476 211 I HA 0.202 4.335 4.170 -0.062 0.000 0.281 211 I C -0.817 175.047 176.117 -0.421 0.000 1.040 211 I CA -0.455 60.694 61.300 -0.251 0.000 1.094 211 I CB 1.598 39.561 38.000 -0.063 0.000 1.219 211 I HN 0.527 nan 8.210 nan 0.000 0.450 212 T N 7.080 121.423 114.554 -0.351 0.000 2.795 212 T HA 0.602 4.914 4.350 -0.062 0.000 0.282 212 T C -0.080 174.403 174.700 -0.362 0.000 0.980 212 T CA -0.238 61.651 62.100 -0.351 0.000 1.012 212 T CB 1.211 69.945 68.868 -0.223 0.000 0.936 212 T HN 0.274 nan 8.240 nan 0.000 0.457 213 I N 3.562 123.920 120.570 -0.353 0.000 2.382 213 I HA 0.340 4.473 4.170 -0.062 0.000 0.286 213 I C -1.014 174.976 176.117 -0.211 0.000 1.002 213 I CA -1.006 60.180 61.300 -0.189 0.000 1.135 213 I CB 1.168 39.132 38.000 -0.061 0.000 1.288 213 I HN 0.612 nan 8.210 nan 0.000 0.448 214 Y N 6.155 126.564 120.300 0.182 0.000 2.326 214 Y HA 0.431 4.943 4.550 -0.063 0.000 0.337 214 Y C -0.499 175.572 175.900 0.286 0.000 1.023 214 Y CA -0.570 57.665 58.100 0.226 0.000 1.143 214 Y CB 0.860 39.455 38.460 0.225 0.000 1.183 214 Y HN 0.383 nan 8.280 nan 0.000 0.485 215 Y N 2.386 122.818 120.300 0.221 0.000 2.354 215 Y HA 0.700 5.206 4.550 -0.073 0.000 0.330 215 Y C -0.502 175.538 175.900 0.234 0.000 1.011 215 Y CA -2.058 56.181 58.100 0.233 0.000 1.099 215 Y CB 1.767 40.351 38.460 0.208 0.000 1.179 215 Y HN 0.686 nan 8.280 nan 0.000 0.442 216 G N 4.663 113.670 108.800 0.345 0.000 2.416 216 G HA2 0.639 4.562 3.960 -0.062 0.000 0.324 216 G HA3 0.639 4.562 3.960 -0.062 0.000 0.324 216 G C -1.277 173.672 174.900 0.083 0.000 1.194 216 G CA -0.359 44.834 45.100 0.155 0.000 0.922 216 G HN 1.007 nan 8.290 nan 0.000 0.467 217 V N 0.130 120.105 119.914 0.103 0.000 3.181 217 V HA 0.527 4.609 4.120 -0.062 0.000 0.307 217 V C 0.785 177.122 176.094 0.405 0.000 1.310 217 V CA -1.000 61.419 62.300 0.198 0.000 1.067 217 V CB 0.938 32.801 31.823 0.067 0.000 1.081 217 V HN 0.618 nan 8.190 nan 0.000 0.453 218 Y N 2.207 122.656 120.300 0.248 0.000 2.109 218 Y HA 0.126 4.633 4.550 -0.071 0.000 0.285 218 Y C 0.992 177.098 175.900 0.344 0.000 1.131 218 Y CA 2.312 60.573 58.100 0.268 0.000 1.121 218 Y CB 0.074 38.617 38.460 0.138 0.000 0.987 218 Y HN 1.075 nan 8.280 nan 0.000 0.495 219 N N -1.379 117.396 118.700 0.125 0.000 2.853 219 N HA 0.072 4.775 4.740 -0.062 0.000 0.258 219 N C 0.389 175.538 175.510 -0.602 0.000 1.444 219 N CA -0.023 52.767 53.050 -0.433 0.000 0.837 219 N CB 0.326 38.448 38.487 -0.607 0.000 1.489 219 N HN 0.179 nan 8.380 nan 0.000 0.529 220 E N -0.007 119.501 120.200 -1.154 0.000 2.086 220 E HA -0.298 4.015 4.350 -0.062 0.000 0.205 220 E C -0.061 176.385 176.600 -0.256 0.000 1.027 220 E CA 1.993 58.019 56.400 -0.624 0.000 0.830 220 E CB -0.805 28.597 29.700 -0.497 0.000 0.751 220 E HN 0.672 nan 8.360 nan 0.000 0.456 221 D N 0.339 120.602 120.400 -0.229 0.000 2.403 221 D HA -0.008 4.595 4.640 -0.062 0.000 0.227 221 D C 0.899 177.157 176.300 -0.070 0.000 0.995 221 D CA 0.648 54.571 54.000 -0.129 0.000 0.928 221 D CB -0.022 40.703 40.800 -0.124 0.000 0.887 221 D HN 0.125 nan 8.370 nan 0.000 0.529 222 S N -0.640 115.038 115.700 -0.037 0.000 2.539 222 S HA 0.217 4.649 4.470 -0.062 0.000 0.221 222 S C 0.875 175.511 174.600 0.060 0.000 0.987 222 S CA -0.446 57.772 58.200 0.029 0.000 0.929 222 S CB 0.813 64.073 63.200 0.101 0.000 0.832 222 S HN 0.194 nan 8.310 nan 0.000 0.492 223 I N 3.197 123.794 120.570 0.046 0.000 2.742 223 I HA -0.006 4.127 4.170 -0.062 0.000 0.287 223 I C -0.141 176.101 176.117 0.208 0.000 1.186 223 I CA 0.334 61.704 61.300 0.116 0.000 1.417 223 I CB 0.193 38.235 38.000 0.069 0.000 1.377 223 I HN 0.073 nan 8.210 nan 0.000 0.556 224 L N 7.825 129.282 121.223 0.390 0.000 2.350 224 L HA 0.195 4.498 4.340 -0.062 0.000 0.275 224 L C -0.186 176.867 176.870 0.304 0.000 1.099 224 L CA -0.650 54.322 54.840 0.220 0.000 0.808 224 L CB 0.206 42.402 42.059 0.228 0.000 1.149 224 L HN 0.565 nan 8.230 nan 0.000 0.442 225 Y N 0.790 121.178 120.300 0.145 0.000 3.689 225 Y HA -0.238 4.273 4.550 -0.066 0.000 0.221 225 Y C 0.912 176.891 175.900 0.131 0.000 1.247 225 Y CA 0.324 58.481 58.100 0.094 0.000 1.671 225 Y CB -1.688 36.822 38.460 0.083 0.000 1.521 225 Y HN 0.472 nan 8.280 nan 0.000 0.632 226 L N 0.726 122.070 121.223 0.202 0.000 2.012 226 L HA -0.209 4.093 4.340 -0.062 0.000 0.210 226 L C 1.899 178.856 176.870 0.144 0.000 1.073 226 L CA 2.316 57.265 54.840 0.181 0.000 0.748 226 L CB -0.581 41.530 42.059 0.087 0.000 0.891 226 L HN 0.407 nan 8.230 nan 0.000 0.431 227 N N 0.070 118.824 118.700 0.090 0.000 2.036 227 N HA -0.255 4.447 4.740 -0.062 0.000 0.199 227 N C 1.777 177.319 175.510 0.053 0.000 1.036 227 N CA 2.016 55.102 53.050 0.060 0.000 0.870 227 N CB -0.332 38.170 38.487 0.024 0.000 1.055 227 N HN 0.440 nan 8.380 nan 0.000 0.436 228 E N 0.581 120.805 120.200 0.040 0.000 2.072 228 E HA 0.007 4.319 4.350 -0.062 0.000 0.191 228 E C 2.269 178.854 176.600 -0.025 0.000 0.985 228 E CA 0.451 56.776 56.400 -0.125 0.000 0.801 228 E CB -0.324 29.299 29.700 -0.128 0.000 0.750 228 E HN 0.315 nan 8.360 nan 0.000 0.452 229 L N 0.601 121.951 121.223 0.212 0.000 2.017 229 L HA -0.181 4.122 4.340 -0.062 0.000 0.208 229 L C 2.371 179.386 176.870 0.242 0.000 1.073 229 L CA 1.320 56.351 54.840 0.317 0.000 0.745 229 L CB -0.428 41.869 42.059 0.397 0.000 0.894 229 L HN 0.169 nan 8.230 nan 0.000 0.432 230 E N -0.620 119.700 120.200 0.201 0.000 2.097 230 E HA -0.307 4.006 4.350 -0.062 0.000 0.196 230 E C 2.012 178.676 176.600 0.107 0.000 1.000 230 E CA 1.969 58.461 56.400 0.152 0.000 0.804 230 E CB -0.255 29.519 29.700 0.122 0.000 0.740 230 E HN 0.428 nan 8.360 nan 0.000 0.454 231 Y N 0.457 120.715 120.300 -0.070 0.000 2.049 231 Y HA -0.283 4.229 4.550 -0.063 0.000 0.277 231 Y C 1.969 177.817 175.900 -0.086 0.000 1.143 231 Y CA 1.957 59.972 58.100 -0.141 0.000 1.115 231 Y CB -0.677 37.620 38.460 -0.272 0.000 0.975 231 Y HN -0.019 nan 8.280 nan 0.000 0.487 232 F N 0.489 120.526 119.950 0.145 0.000 2.120 232 F HA -0.328 4.160 4.527 -0.064 0.000 0.300 232 F C 2.787 178.527 175.800 -0.101 0.000 1.095 232 F CA 1.603 59.586 58.000 -0.028 0.000 1.249 232 F CB -0.682 38.283 39.000 -0.059 0.000 0.995 232 F HN 0.174 nan 8.300 nan 0.000 0.480 233 Q N 0.756 120.634 119.800 0.130 0.000 2.077 233 Q HA -0.299 4.003 4.340 -0.062 0.000 0.206 233 Q C 2.210 178.203 176.000 -0.012 0.000 0.989 233 Q CA 2.171 58.006 55.803 0.053 0.000 0.853 233 Q CB -0.093 28.696 28.738 0.084 0.000 0.907 233 Q HN 0.368 nan 8.270 nan 0.000 0.418 234 K N -0.564 119.795 120.400 -0.068 0.000 2.021 234 K HA -0.128 4.155 4.320 -0.062 0.000 0.205 234 K C 1.990 178.446 176.600 -0.240 0.000 1.047 234 K CA 1.265 57.476 56.287 -0.127 0.000 0.943 234 K CB -0.129 32.298 32.500 -0.121 0.000 0.725 234 K HN 0.116 nan 8.250 nan 0.000 0.439 235 M N -0.184 119.141 119.600 -0.459 0.000 2.296 235 M HA -0.037 4.405 4.480 -0.062 0.000 0.265 235 M C -0.222 175.640 176.300 -0.730 0.000 1.064 235 M CA 1.470 56.348 55.300 -0.704 0.000 1.109 235 M CB 0.385 32.258 32.600 -1.212 0.000 1.396 235 M HN 0.147 nan 8.290 nan 0.000 0.430 236 Y N -1.625 118.581 120.300 -0.158 0.000 2.470 236 Y HA 0.359 4.872 4.550 -0.063 0.000 0.352 236 Y C -2.026 173.846 175.900 -0.047 0.000 0.967 236 Y CA -2.208 55.846 58.100 -0.076 0.000 1.121 236 Y CB -0.152 38.207 38.460 -0.168 0.000 1.149 236 Y HN 0.166 nan 8.280 nan 0.000 0.641 237 P HA -0.116 nan 4.420 nan 0.000 0.216 237 P C 1.122 178.479 177.300 0.095 0.000 1.153 237 P CA 1.447 64.576 63.100 0.048 0.000 0.848 237 P CB 0.483 32.200 31.700 0.028 0.000 0.787 238 N N -0.846 117.940 118.700 0.142 0.000 2.550 238 N HA -0.052 4.650 4.740 -0.062 0.000 0.186 238 N C 0.594 176.267 175.510 0.271 0.000 1.110 238 N CA 0.730 53.901 53.050 0.202 0.000 0.912 238 N CB -0.598 37.987 38.487 0.164 0.000 0.968 238 N HN 0.210 nan 8.380 nan 0.000 0.448 239 N N -0.765 118.038 118.700 0.171 0.000 2.166 239 N HA 0.268 4.971 4.740 -0.062 0.000 0.213 239 N C -0.416 174.972 175.510 -0.204 0.000 1.222 239 N CA -0.086 53.031 53.050 0.111 0.000 0.900 239 N CB 1.775 40.466 38.487 0.340 0.000 1.055 239 N HN 0.102 nan 8.380 nan 0.000 0.515 240 I N 0.173 120.599 120.570 -0.239 0.000 2.582 240 I HA 0.339 4.472 4.170 -0.062 0.000 0.292 240 I C -1.521 174.390 176.117 -0.344 0.000 1.066 240 I CA -0.781 60.336 61.300 -0.304 0.000 1.053 240 I CB 1.928 39.854 38.000 -0.124 0.000 1.241 240 I HN -0.027 nan 8.210 nan 0.000 0.421 241 N N 7.773 126.224 118.700 -0.415 0.000 2.533 241 N HA 0.468 5.171 4.740 -0.062 0.000 0.289 241 N C -1.762 173.453 175.510 -0.492 0.000 1.103 241 N CA -0.473 52.352 53.050 -0.377 0.000 0.877 241 N CB 1.429 39.734 38.487 -0.302 0.000 1.419 241 N HN 0.418 nan 8.380 nan 0.000 0.517 242 I N 3.226 123.518 120.570 -0.464 0.000 2.377 242 I HA 0.288 4.420 4.170 -0.062 0.000 0.293 242 I C -0.400 175.326 176.117 -0.652 0.000 0.987 242 I CA -0.666 60.328 61.300 -0.510 0.000 1.185 242 I CB 1.307 39.084 38.000 -0.371 0.000 1.341 242 I HN 0.396 nan 8.210 nan 0.000 0.455 243 H N 6.389 125.273 119.070 -0.310 0.000 2.762 243 H HA 0.317 4.835 4.556 -0.064 0.000 0.310 243 H C -1.130 174.076 175.328 -0.202 0.000 1.004 243 H CA -0.564 55.391 56.048 -0.155 0.000 1.267 243 H CB 0.684 30.477 29.762 0.051 0.000 1.437 243 H HN 0.415 nan 8.280 nan 0.000 0.498 244 Y N 1.040 121.374 120.300 0.056 0.000 2.304 244 Y HA 0.270 4.780 4.550 -0.067 0.000 0.327 244 Y C 0.750 176.420 175.900 -0.382 0.000 1.209 244 Y CA -0.599 57.364 58.100 -0.228 0.000 1.299 244 Y CB 1.269 39.449 38.460 -0.465 0.000 1.249 244 Y HN 0.247 nan 8.280 nan 0.000 0.519 245 V N 4.695 124.440 119.914 -0.282 0.000 2.454 245 V HA 0.222 4.305 4.120 -0.062 0.000 0.267 245 V C -0.834 175.197 176.094 -0.106 0.000 0.993 245 V CA -1.018 61.202 62.300 -0.133 0.000 0.836 245 V CB -0.464 31.452 31.823 0.155 0.000 1.055 245 V HN 0.547 nan 8.190 nan 0.000 0.452 246 F N 1.367 121.411 119.950 0.157 0.000 2.484 246 F HA 0.216 4.702 4.527 -0.068 0.000 0.360 246 F C 1.814 177.641 175.800 0.044 0.000 1.101 246 F CA 0.108 58.172 58.000 0.108 0.000 1.251 246 F CB 1.175 40.244 39.000 0.116 0.000 1.132 246 F HN 0.384 nan 8.300 nan 0.000 0.570 247 S N 1.249 117.123 115.700 0.291 0.000 2.387 247 S HA -0.199 4.234 4.470 -0.062 0.000 0.226 247 S C 1.721 176.329 174.600 0.013 0.000 1.026 247 S CA 0.879 59.200 58.200 0.202 0.000 0.972 247 S CB -0.453 62.998 63.200 0.418 0.000 0.814 247 S HN 0.801 nan 8.310 nan 0.000 0.477 248 Y N 2.386 122.519 120.300 -0.278 0.000 2.639 248 Y HA 0.281 4.791 4.550 -0.068 0.000 0.297 248 Y C 0.916 176.735 175.900 -0.136 0.000 1.151 248 Y CA 0.270 58.167 58.100 -0.340 0.000 1.335 248 Y CB -1.143 36.876 38.460 -0.735 0.000 0.994 248 Y HN 0.100 nan 8.280 nan 0.000 0.548 254 A N 1.310 124.126 122.820 -0.006 0.000 5.479 254 A HA -0.195 4.087 4.320 -0.062 0.000 0.301 254 A C 0.435 178.012 177.584 -0.011 0.000 1.961 254 A CA 1.407 53.440 52.037 -0.007 0.000 0.716 254 A CB -2.386 16.609 19.000 -0.008 0.000 1.266 254 A HN 1.020 nan 8.150 nan 0.000 0.372 255 T N 0.756 115.304 114.554 -0.011 0.000 2.940 255 T HA 0.506 4.819 4.350 -0.062 0.000 0.309 255 T C 0.476 175.159 174.700 -0.028 0.000 1.056 255 T CA 0.295 62.386 62.100 -0.014 0.000 1.137 255 T CB 0.755 69.622 68.868 -0.001 0.000 0.976 255 T HN 1.060 nan 8.240 nan 0.000 0.547 256 S N 1.035 116.694 115.700 -0.068 0.000 2.669 256 S HA 0.617 5.050 4.470 -0.062 0.000 0.270 256 S C -0.740 173.773 174.600 -0.144 0.000 1.225 256 S CA -0.700 57.398 58.200 -0.170 0.000 0.991 256 S CB 0.360 63.378 63.200 -0.304 0.000 0.987 256 S HN 0.676 nan 8.310 nan 0.000 0.552 257 F N 1.595 121.282 119.950 -0.439 0.000 2.730 257 F HA 0.497 4.989 4.527 -0.057 0.000 0.335 257 F C -1.362 174.239 175.800 -0.332 0.000 1.212 257 F CA -0.519 57.306 58.000 -0.292 0.000 1.016 257 F CB 0.627 39.526 39.000 -0.168 0.000 1.290 257 F HN 0.587 nan 8.300 nan 0.000 0.495 258 Y N 3.364 123.493 120.300 -0.284 0.000 2.675 258 Y HA 0.347 4.918 4.550 0.035 0.000 0.328 258 Y C 0.855 176.601 175.900 -0.256 0.000 1.092 258 Y CA -0.975 57.045 58.100 -0.133 0.000 1.190 258 Y CB 1.372 39.781 38.460 -0.084 0.000 1.350 258 Y HN 0.267 nan 8.280 nan 0.000 0.525 259 V N 0.957 120.947 119.914 0.126 0.000 2.469 259 V HA -0.329 3.754 4.120 -0.062 0.000 0.251 259 V C 1.531 177.548 176.094 -0.128 0.000 1.064 259 V CA 2.196 64.519 62.300 0.039 0.000 1.066 259 V CB -0.351 31.548 31.823 0.126 0.000 0.667 259 V HN 0.881 nan 8.190 nan 0.000 0.461 260 Q N 0.166 119.884 119.800 -0.136 0.000 2.045 260 Q HA -0.238 4.064 4.340 -0.062 0.000 0.206 260 Q C 1.981 177.809 176.000 -0.287 0.000 0.991 260 Q CA 2.589 58.270 55.803 -0.202 0.000 0.851 260 Q CB -0.418 28.228 28.738 -0.153 0.000 0.911 260 Q HN 0.713 nan 8.270 nan 0.000 0.418 261 D N 0.038 120.167 120.400 -0.451 0.000 2.097 261 D HA -0.153 4.450 4.640 -0.062 0.000 0.197 261 D C 1.756 177.861 176.300 -0.325 0.000 0.984 261 D CA 0.838 54.494 54.000 -0.574 0.000 0.826 261 D CB -0.198 39.797 40.800 -1.341 0.000 0.973 261 D HN 0.206 nan 8.370 nan 0.000 0.460 262 E N 0.689 120.722 120.200 -0.277 0.000 2.097 262 E HA -0.149 4.163 4.350 -0.062 0.000 0.196 262 E C 2.420 178.961 176.600 -0.099 0.000 1.000 262 E CA 0.457 56.933 56.400 0.126 0.000 0.804 262 E CB -0.243 29.593 29.700 0.227 0.000 0.740 262 E HN 0.397 nan 8.360 nan 0.000 0.454 263 I N -0.385 119.993 120.570 -0.320 0.000 2.315 263 I HA -0.270 3.862 4.170 -0.062 0.000 0.248 263 I C 2.313 178.232 176.117 -0.330 0.000 1.117 263 I CA 0.896 61.874 61.300 -0.536 0.000 1.404 263 I CB -0.241 37.253 38.000 -0.843 0.000 1.071 263 I HN 0.077 nan 8.210 nan 0.000 0.419 264 Y N 1.372 121.474 120.300 -0.331 0.000 2.395 264 Y HA -0.150 4.364 4.550 -0.060 0.000 0.293 264 Y C 2.451 178.272 175.900 -0.131 0.000 1.123 264 Y CA 1.369 59.327 58.100 -0.238 0.000 1.227 264 Y CB -0.020 38.309 38.460 -0.219 0.000 1.012 264 Y HN -0.035 nan 8.280 nan 0.000 0.552 265 K N 0.302 120.705 120.400 0.006 0.000 2.002 265 K HA -0.116 4.167 4.320 -0.062 0.000 0.209 265 K C 1.182 177.746 176.600 -0.060 0.000 1.048 265 K CA 1.393 57.693 56.287 0.021 0.000 0.930 265 K CB -0.081 32.508 32.500 0.147 0.000 0.714 265 K HN 0.210 nan 8.250 nan 0.000 0.438 266 R N 1.115 121.583 120.500 -0.052 0.000 2.823 266 R HA 0.012 4.315 4.340 -0.062 0.000 0.250 266 R C 1.320 177.592 176.300 -0.047 0.000 1.332 266 R CA -0.022 56.061 56.100 -0.028 0.000 1.259 266 R CB 0.064 30.376 30.300 0.020 0.000 1.225 266 R HN 0.197 nan 8.270 nan 0.000 0.545 267 K N 1.351 121.641 120.400 -0.184 0.000 2.052 267 K HA -0.249 4.033 4.320 -0.062 0.000 0.215 267 K C 1.796 178.353 176.600 -0.071 0.000 1.053 267 K CA 2.444 58.567 56.287 -0.272 0.000 0.934 267 K CB -0.122 32.001 32.500 -0.628 0.000 0.717 267 K HN 0.315 nan 8.250 nan 0.000 0.450 268 T N -1.476 113.051 114.554 -0.045 0.000 2.915 268 T HA -0.143 4.170 4.350 -0.062 0.000 0.269 268 T C 1.811 176.564 174.700 0.089 0.000 1.071 268 T CA 1.421 63.550 62.100 0.050 0.000 1.132 268 T CB -0.156 68.735 68.868 0.038 0.000 0.878 268 T HN 0.431 nan 8.240 nan 0.000 0.479 269 E N -0.274 119.980 120.200 0.090 0.000 2.072 269 E HA -0.094 4.218 4.350 -0.062 0.000 0.191 269 E C 1.818 178.519 176.600 0.169 0.000 0.985 269 E CA 0.733 57.202 56.400 0.114 0.000 0.801 269 E CB -0.244 29.530 29.700 0.124 0.000 0.750 269 E HN 0.553 nan 8.360 nan 0.000 0.452 270 F N 1.369 121.351 119.950 0.053 0.000 2.075 270 F HA -0.234 4.257 4.527 -0.059 0.000 0.297 270 F C 2.147 178.023 175.800 0.128 0.000 1.113 270 F CA 1.062 59.116 58.000 0.089 0.000 1.218 270 F CB -0.270 38.735 39.000 0.008 0.000 0.984 270 F HN 0.052 nan 8.300 nan 0.000 0.472 271 L N 0.762 122.142 121.223 0.263 0.000 2.021 271 L HA -0.327 3.976 4.340 -0.062 0.000 0.215 271 L C 2.056 179.032 176.870 0.177 0.000 1.074 271 L CA 2.068 57.046 54.840 0.230 0.000 0.760 271 L CB -2.056 40.143 42.059 0.233 0.000 0.889 271 L HN 0.303 nan 8.230 nan 0.000 0.433 272 N N 0.383 119.161 118.700 0.129 0.000 2.013 272 N HA -0.211 4.492 4.740 -0.062 0.000 0.195 272 N C 1.998 177.587 175.510 0.131 0.000 1.051 272 N CA 1.147 54.277 53.050 0.134 0.000 0.851 272 N CB -0.992 37.562 38.487 0.113 0.000 1.044 272 N HN 0.239 nan 8.380 nan 0.000 0.422 273 L N -0.526 120.695 121.223 -0.003 0.000 2.030 273 L HA -0.261 4.042 4.340 -0.062 0.000 0.222 273 L C 2.343 179.218 176.870 0.007 0.000 1.082 273 L CA 1.839 56.637 54.840 -0.070 0.000 0.785 273 L CB -0.533 41.433 42.059 -0.155 0.000 0.895 273 L HN 0.109 nan 8.230 nan 0.000 0.439 274 F N 0.366 120.202 119.950 -0.190 0.000 2.128 274 F HA -0.157 4.334 4.527 -0.059 0.000 0.295 274 F C 2.385 178.159 175.800 -0.043 0.000 1.100 274 F CA 1.731 59.641 58.000 -0.150 0.000 1.260 274 F CB -0.116 38.768 39.000 -0.194 0.000 1.009 274 F HN 0.065 nan 8.300 nan 0.000 0.476 275 N N -0.179 118.528 118.700 0.011 0.000 2.428 275 N HA -0.048 4.654 4.740 -0.062 0.000 0.181 275 N C 1.522 177.002 175.510 -0.050 0.000 1.028 275 N CA 0.690 53.696 53.050 -0.073 0.000 0.877 275 N CB -0.554 37.991 38.487 0.097 0.000 1.064 275 N HN 0.195 nan 8.380 nan 0.000 0.434 276 N N 0.252 118.983 118.700 0.052 0.000 2.166 276 N HA -0.106 4.597 4.740 -0.062 0.000 0.186 276 N C 0.486 175.950 175.510 -0.077 0.000 1.019 276 N CA 1.016 54.086 53.050 0.034 0.000 0.856 276 N CB -0.065 38.514 38.487 0.152 0.000 0.993 276 N HN 0.319 nan 8.380 nan 0.000 0.426 277 Y N 0.273 120.501 120.300 -0.120 0.000 2.507 277 Y HA 0.287 4.800 4.550 -0.062 0.000 0.254 277 Y C 0.128 175.920 175.900 -0.180 0.000 1.171 277 Y CA -0.511 57.507 58.100 -0.137 0.000 1.238 277 Y CB 0.244 38.633 38.460 -0.119 0.000 1.148 277 Y HN -0.210 nan 8.280 nan 0.000 0.525 278 K N 0.520 120.832 120.400 -0.146 0.000 3.689 278 K HA -0.209 4.074 4.320 -0.062 0.000 0.276 278 K C -0.893 175.569 176.600 -0.229 0.000 0.932 278 K CA 0.388 56.519 56.287 -0.259 0.000 0.758 278 K CB -1.732 30.642 32.500 -0.209 0.000 1.500 278 K HN 0.287 nan 8.250 nan 0.000 0.448 279 C N 1.528 120.690 119.300 -0.229 0.000 2.350 279 C HA 0.226 4.649 4.460 -0.062 0.000 0.348 279 C C 0.754 175.741 174.990 -0.004 0.000 1.260 279 C CA -0.974 57.981 59.018 -0.105 0.000 1.966 279 C CB 0.838 28.564 27.740 -0.024 0.000 2.380 279 C HN 0.333 nan 8.230 nan 0.000 0.535 280 E N 2.139 122.411 120.200 0.119 0.000 2.217 280 E HA 0.192 4.504 4.350 -0.062 0.000 0.279 280 E C -0.483 176.350 176.600 0.387 0.000 1.068 280 E CA -0.179 56.404 56.400 0.305 0.000 0.882 280 E CB 0.887 30.957 29.700 0.616 0.000 1.039 280 E HN 0.514 nan 8.360 nan 0.000 0.418 281 L N 4.362 125.733 121.223 0.246 0.000 2.312 281 L HA 0.269 4.572 4.340 -0.062 0.000 0.281 281 L C -1.362 175.645 176.870 0.229 0.000 1.070 281 L CA -0.403 54.614 54.840 0.295 0.000 0.805 281 L CB 0.343 42.557 42.059 0.257 0.000 1.174 281 L HN 0.297 nan 8.230 nan 0.000 0.434 282 Y N 5.437 125.998 120.300 0.435 0.000 2.338 282 Y HA 0.558 5.068 4.550 -0.066 0.000 0.333 282 Y C -0.341 175.913 175.900 0.590 0.000 0.968 282 Y CA -0.505 57.907 58.100 0.520 0.000 1.123 282 Y CB 1.594 40.334 38.460 0.467 0.000 1.165 282 Y HN 0.417 nan 8.280 nan 0.000 0.452 283 I N 3.529 124.499 120.570 0.665 0.000 2.378 283 I HA 0.431 4.563 4.170 -0.062 0.000 0.291 283 I C -0.892 175.473 176.117 0.412 0.000 0.992 283 I CA -0.639 60.950 61.300 0.481 0.000 1.154 283 I CB 1.371 39.526 38.000 0.260 0.000 1.315 283 I HN 0.596 nan 8.210 nan 0.000 0.448 284 C N 5.974 125.459 119.300 0.309 0.000 2.679 284 C HA 0.854 5.277 4.460 -0.062 0.000 0.354 284 C C 0.273 175.236 174.990 -0.046 0.000 1.067 284 C CA 0.552 59.594 59.018 0.039 0.000 1.317 284 C CB -0.368 27.333 27.740 -0.065 0.000 1.843 284 C HN 1.114 nan 8.230 nan 0.000 0.459 285 G N 4.659 113.322 108.800 -0.227 0.000 2.286 285 G HA2 0.110 4.033 3.960 -0.062 0.000 0.118 285 G HA3 0.110 4.033 3.960 -0.062 0.000 0.118 285 G C -1.162 173.535 174.900 -0.338 0.000 1.267 285 G CA -0.587 44.282 45.100 -0.385 0.000 1.171 285 G HN 0.811 nan 8.290 nan 0.000 0.465 286 L N 1.813 122.913 121.223 -0.205 0.000 2.456 286 L HA 0.239 4.541 4.340 -0.062 0.000 0.272 286 L C 2.170 178.994 176.870 -0.078 0.000 1.189 286 L CA 0.410 55.163 54.840 -0.144 0.000 0.846 286 L CB 0.990 42.969 42.059 -0.132 0.000 1.111 286 L HN 0.901 nan 8.230 nan 0.000 0.475 287 K N 0.228 120.608 120.400 -0.034 0.000 2.283 287 K HA -0.078 4.204 4.320 -0.062 0.000 0.202 287 K C 1.594 178.254 176.600 0.100 0.000 1.048 287 K CA 1.257 57.558 56.287 0.023 0.000 0.948 287 K CB -0.141 32.404 32.500 0.076 0.000 0.742 287 K HN 0.513 nan 8.250 nan 0.000 0.458 288 S N 1.774 117.528 115.700 0.090 0.000 2.402 288 S HA -0.122 4.310 4.470 -0.062 0.000 0.233 288 S C 1.882 176.541 174.600 0.099 0.000 1.030 288 S CA 1.418 59.695 58.200 0.129 0.000 1.003 288 S CB -0.513 62.690 63.200 0.006 0.000 0.813 288 S HN 0.284 nan 8.310 nan 0.000 0.477 289 I N 2.056 122.639 120.570 0.022 0.000 2.151 289 I HA -0.319 3.814 4.170 -0.062 0.000 0.243 289 I C 2.774 178.882 176.117 -0.014 0.000 1.080 289 I CA 1.816 63.114 61.300 -0.002 0.000 1.339 289 I CB -0.527 37.481 38.000 0.014 0.000 1.039 289 I HN 0.346 nan 8.210 nan 0.000 0.409 290 R N 1.053 121.526 120.500 -0.045 0.000 2.096 290 R HA -0.246 4.056 4.340 -0.062 0.000 0.240 290 R C 2.337 178.523 176.300 -0.189 0.000 1.139 290 R CA 2.158 58.163 56.100 -0.159 0.000 0.952 290 R CB -0.837 29.284 30.300 -0.297 0.000 0.854 290 R HN 0.294 nan 8.270 nan 0.000 0.436 291 Y N 0.694 120.963 120.300 -0.051 0.000 2.163 291 Y HA -0.135 4.365 4.550 -0.082 0.000 0.288 291 Y C 2.611 178.457 175.900 -0.089 0.000 1.136 291 Y CA 1.841 59.905 58.100 -0.061 0.000 1.147 291 Y CB -0.225 38.199 38.460 -0.059 0.000 0.987 291 Y HN 0.146 nan 8.280 nan 0.000 0.509 292 K N -0.000 120.422 120.400 0.037 0.000 2.116 292 K HA -0.056 4.227 4.320 -0.062 0.000 0.203 292 K C 1.780 178.312 176.600 -0.113 0.000 1.052 292 K CA 0.944 57.183 56.287 -0.080 0.000 0.952 292 K CB -0.312 32.105 32.500 -0.138 0.000 0.729 292 K HN 0.095 nan 8.250 nan 0.000 0.446 293 V N 0.765 120.602 119.914 -0.127 0.000 2.283 293 V HA -0.198 3.885 4.120 -0.062 0.000 0.243 293 V C 2.264 178.280 176.094 -0.131 0.000 1.039 293 V CA 1.417 63.601 62.300 -0.193 0.000 1.016 293 V CB -0.365 31.336 31.823 -0.204 0.000 0.650 293 V HN 0.366 nan 8.190 nan 0.000 0.449 294 M N -0.020 119.522 119.600 -0.096 0.000 2.192 294 M HA -0.222 4.221 4.480 -0.062 0.000 0.259 294 M C 1.883 178.149 176.300 -0.057 0.000 1.071 294 M CA 1.663 56.914 55.300 -0.082 0.000 1.082 294 M CB -1.363 31.185 32.600 -0.086 0.000 1.373 294 M HN 0.384 nan 8.290 nan 0.000 0.408 295 D N -0.036 120.338 120.400 -0.043 0.000 2.234 295 D HA 0.014 4.617 4.640 -0.062 0.000 0.205 295 D C 1.993 178.298 176.300 0.009 0.000 0.962 295 D CA 0.630 54.622 54.000 -0.014 0.000 0.855 295 D CB 0.112 40.899 40.800 -0.022 0.000 0.951 295 D HN 0.378 nan 8.370 nan 0.000 0.500 296 I N -0.237 120.329 120.570 -0.007 0.000 2.353 296 I HA -0.204 3.929 4.170 -0.062 0.000 0.248 296 I C 1.814 177.944 176.117 0.022 0.000 1.119 296 I CA 0.442 61.748 61.300 0.009 0.000 1.417 296 I CB -0.023 37.939 38.000 -0.064 0.000 1.078 296 I HN 0.011 nan 8.210 nan 0.000 0.421 297 L N 0.566 121.775 121.223 -0.023 0.000 2.109 297 L HA -0.112 4.191 4.340 -0.062 0.000 0.207 297 L C 2.331 179.201 176.870 0.000 0.000 1.086 297 L CA 1.623 56.425 54.840 -0.063 0.000 0.760 297 L CB -0.748 41.152 42.059 -0.266 0.000 0.910 297 L HN 0.053 nan 8.230 nan 0.000 0.437 298 K N -0.953 119.449 120.400 0.003 0.000 2.211 298 K HA -0.041 4.242 4.320 -0.062 0.000 0.203 298 K C 1.935 178.571 176.600 0.059 0.000 1.050 298 K CA 1.310 57.613 56.287 0.026 0.000 0.945 298 K CB 0.066 32.575 32.500 0.015 0.000 0.732 298 K HN 0.270 nan 8.250 nan 0.000 0.451 299 S N -0.732 115.019 115.700 0.085 0.000 2.620 299 S HA -0.000 4.432 4.470 -0.062 0.000 0.234 299 S C 1.455 176.166 174.600 0.185 0.000 1.064 299 S CA 0.141 58.413 58.200 0.120 0.000 0.920 299 S CB -0.182 63.092 63.200 0.124 0.000 0.826 299 S HN 0.250 nan 8.310 nan 0.000 0.557 300 H N 2.240 121.337 119.070 0.045 0.000 2.561 300 H HA 0.200 4.719 4.556 -0.060 0.000 0.278 300 H C 0.728 176.088 175.328 0.055 0.000 1.014 300 H CA 0.045 56.120 56.048 0.044 0.000 1.211 300 H CB -0.630 29.156 29.762 0.040 0.000 1.365 300 H HN 0.262 nan 8.280 nan 0.000 0.594 305 E N 2.060 122.302 120.200 0.071 0.000 2.418 305 E HA 0.071 4.384 4.350 -0.062 0.000 0.261 305 E C 0.628 177.250 176.600 0.037 0.000 1.070 305 E CA 0.081 56.517 56.400 0.060 0.000 0.931 305 E CB 0.582 30.312 29.700 0.051 0.000 0.954 305 E HN -0.067 nan 8.360 nan 0.000 0.439 306 K N 2.503 122.921 120.400 0.029 0.000 2.250 306 K HA 0.162 4.445 4.320 -0.062 0.000 0.285 306 K C -0.490 176.131 176.600 0.035 0.000 1.097 306 K CA -0.009 56.297 56.287 0.032 0.000 0.913 306 K CB 0.619 33.130 32.500 0.019 0.000 1.179 306 K HN 0.345 nan 8.250 nan 0.000 0.462 307 K N 2.242 122.678 120.400 0.061 0.000 2.493 307 K HA 0.127 4.409 4.320 -0.062 0.000 0.207 307 K C 0.444 177.095 176.600 0.085 0.000 1.033 307 K CA -0.109 56.212 56.287 0.057 0.000 1.161 307 K CB 0.329 32.880 32.500 0.085 0.000 0.873 307 K HN 0.443 nan 8.250 nan 0.000 0.491 308 K N 0.625 121.060 120.400 0.058 0.000 2.525 308 K HA 0.010 4.293 4.320 -0.062 0.000 0.192 308 K C 1.065 177.651 176.600 -0.024 0.000 1.029 308 K CA 0.461 56.768 56.287 0.034 0.000 1.029 308 K CB 0.248 32.756 32.500 0.014 0.000 0.814 308 K HN 0.074 nan 8.250 nan 0.000 0.503 309 K N 0.540 120.929 120.400 -0.018 0.000 2.442 309 K HA -0.081 4.201 4.320 -0.062 0.000 0.198 309 K C 1.292 177.827 176.600 -0.109 0.000 1.042 309 K CA 0.795 57.061 56.287 -0.035 0.000 0.958 309 K CB 0.104 32.604 32.500 0.001 0.000 0.766 309 K HN 0.151 nan 8.250 nan 0.000 0.474 310 R N 0.740 121.171 120.500 -0.114 0.000 2.334 310 R HA 0.101 4.404 4.340 -0.062 0.000 0.220 310 R C -0.183 175.892 176.300 -0.375 0.000 0.917 310 R CA 0.103 56.105 56.100 -0.163 0.000 1.073 310 R CB 0.524 30.804 30.300 -0.033 0.000 1.056 310 R HN -0.105 nan 8.270 nan 0.000 0.506 311 V N 2.591 122.232 119.914 -0.456 0.000 2.378 311 V HA 0.264 4.347 4.120 -0.062 0.000 0.288 311 V C -0.315 175.448 176.094 -0.552 0.000 1.016 311 V CA -0.881 61.172 62.300 -0.411 0.000 0.840 311 V CB 1.404 33.157 31.823 -0.117 0.000 0.994 311 V HN 0.240 nan 8.190 nan 0.000 0.431 312 H N 3.435 122.432 119.070 -0.122 0.000 2.609 312 H HA 0.686 5.203 4.556 -0.065 0.000 0.344 312 H C -1.178 174.315 175.328 0.275 0.000 1.040 312 H CA -0.722 55.319 56.048 -0.012 0.000 1.216 312 H CB 2.295 31.916 29.762 -0.235 0.000 1.529 312 H HN 0.410 nan 8.280 nan 0.000 0.519 313 V N 2.418 122.581 119.914 0.414 0.000 2.513 313 V HA 0.281 4.364 4.120 -0.062 0.000 0.299 313 V C 0.147 176.386 176.094 0.243 0.000 1.035 313 V CA -0.671 61.830 62.300 0.335 0.000 0.889 313 V CB 2.254 34.161 31.823 0.140 0.000 0.988 313 V HN 0.833 nan 8.190 nan 0.000 0.440 314 E N 3.169 123.351 120.200 -0.031 0.000 2.432 314 E HA 0.553 4.865 4.350 -0.062 0.000 0.272 314 E C -1.431 175.086 176.600 -0.138 0.000 0.937 314 E CA -0.379 55.877 56.400 -0.241 0.000 0.812 314 E CB 1.945 31.142 29.700 -0.839 0.000 1.377 314 E HN 0.676 nan 8.360 nan 0.000 0.399 315 V N 1.531 121.433 119.914 -0.019 0.000 2.815 315 V HA 0.854 4.936 4.120 -0.062 0.000 0.314 315 V C -0.884 175.260 176.094 0.084 0.000 1.064 315 V CA -0.507 61.765 62.300 -0.047 0.000 0.952 315 V CB 0.925 32.719 31.823 -0.049 0.000 1.020 315 V HN 0.632 nan 8.190 nan 0.000 0.439 316 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 316 Y HA 0.000 4.536 4.550 -0.024 0.000 0.201 316 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 316 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758