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 3cjc_1_D DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYDDG DATA SEQUENCE CXXCGNDSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.889 176.870 0.031 0.000 1.165 1 L CA 0.000 54.848 54.840 0.013 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 2 K N 5.846 126.293 120.400 0.078 0.000 2.253 2 K HA 0.618 4.982 4.320 0.073 0.000 0.277 2 K C -0.428 176.286 176.600 0.190 0.000 1.053 2 K CA -0.367 56.017 56.287 0.161 0.000 0.892 2 K CB 1.588 34.209 32.500 0.203 0.000 1.102 2 K HN 0.556 nan 8.250 nan 0.000 0.469 3 I N 1.428 122.056 120.570 0.097 0.000 2.648 3 I HA 0.603 4.817 4.170 0.073 0.000 0.304 3 I C -0.293 175.703 176.117 -0.202 0.000 1.009 3 I CA -1.022 60.277 61.300 -0.001 0.000 1.114 3 I CB 2.074 40.071 38.000 -0.006 0.000 1.293 3 I HN 0.511 nan 8.210 nan 0.000 0.449 4 A N 3.497 126.141 122.820 -0.293 0.000 2.566 4 A HA 0.818 5.182 4.320 0.073 0.000 0.297 4 A C -1.396 176.069 177.584 -0.197 0.000 1.059 4 A CA -0.551 51.202 52.037 -0.474 0.000 0.691 4 A CB 1.631 19.836 19.000 -1.325 0.000 1.282 4 A HN 0.796 nan 8.150 nan 0.000 0.401 5 A N 1.419 124.183 122.820 -0.094 0.000 2.293 5 A HA 0.697 5.061 4.320 0.073 0.000 0.312 5 A C -1.326 176.334 177.584 0.125 0.000 1.309 5 A CA -0.302 51.736 52.037 0.001 0.000 0.839 5 A CB 0.101 19.102 19.000 0.002 0.000 1.155 5 A HN 1.531 nan 8.150 nan 0.000 0.501 6 F N 4.191 124.099 119.950 -0.069 0.000 2.445 6 F HA 0.374 4.943 4.527 0.070 0.000 0.348 6 F C -0.243 175.533 175.800 -0.040 0.000 1.125 6 F CA -1.414 56.581 58.000 -0.008 0.000 0.983 6 F CB 1.267 40.265 39.000 -0.002 0.000 1.198 6 F HN 0.562 nan 8.300 nan 0.000 0.436 7 N N 7.459 125.952 118.700 -0.344 0.000 2.401 7 N HA 0.188 4.972 4.740 0.073 0.000 0.255 7 N C -0.787 174.309 175.510 -0.691 0.000 1.110 7 N CA 0.043 52.819 53.050 -0.457 0.000 0.949 7 N CB 0.439 38.689 38.487 -0.394 0.000 1.110 7 N HN 0.659 nan 8.380 nan 0.000 0.490 8 I N 3.606 123.802 120.570 -0.625 0.000 2.306 8 I HA 0.207 4.420 4.170 0.073 0.000 0.288 8 I C 1.154 177.182 176.117 -0.148 0.000 1.036 8 I CA -0.732 60.294 61.300 -0.456 0.000 1.221 8 I CB 0.864 38.668 38.000 -0.326 0.000 1.385 8 I HN 0.264 nan 8.210 nan 0.000 0.472 9 R N 5.159 125.618 120.500 -0.068 0.000 2.484 9 R HA 0.021 4.405 4.340 0.073 0.000 0.293 9 R C 0.015 176.340 176.300 0.042 0.000 1.023 9 R CA 0.618 56.722 56.100 0.006 0.000 1.037 9 R CB 0.323 30.645 30.300 0.036 0.000 0.951 9 R HN 0.816 nan 8.270 nan 0.000 0.418 10 T N 4.223 118.804 114.554 0.046 0.000 3.803 10 T HA -0.253 4.140 4.350 0.073 0.000 0.376 10 T C -0.129 174.607 174.700 0.060 0.000 0.761 10 T CA 0.937 63.068 62.100 0.052 0.000 1.962 10 T CB -1.644 67.253 68.868 0.048 0.000 1.780 10 T HN 0.580 nan 8.240 nan 0.000 0.771 11 F N 2.187 122.096 119.950 -0.068 0.000 2.651 11 F HA 0.481 5.049 4.527 0.068 0.000 0.347 11 F C 0.990 176.761 175.800 -0.047 0.000 1.284 11 F CA 0.300 58.264 58.000 -0.060 0.000 1.175 11 F CB -0.398 38.550 39.000 -0.086 0.000 1.542 11 F HN 0.368 nan 8.300 nan 0.000 0.661 12 G N 3.493 112.085 108.800 -0.347 0.000 3.217 12 G HA2 0.209 4.212 3.960 0.073 0.000 0.213 12 G HA3 0.209 4.212 3.960 0.073 0.000 0.213 12 G C 0.221 174.902 174.900 -0.365 0.000 1.294 12 G CA -0.427 44.497 45.100 -0.292 0.000 0.987 12 G HN 0.440 nan 8.290 nan 0.000 0.584 13 E N -0.809 119.270 120.200 -0.203 0.000 2.122 13 E HA -0.026 4.368 4.350 0.073 0.000 0.190 13 E C 2.523 179.052 176.600 -0.118 0.000 0.977 13 E CA 1.168 57.472 56.400 -0.160 0.000 0.820 13 E CB 0.005 29.649 29.700 -0.093 0.000 0.770 13 E HN 0.364 nan 8.360 nan 0.000 0.462 14 T N 1.486 115.986 114.554 -0.091 0.000 2.833 14 T HA -0.157 4.237 4.350 0.073 0.000 0.269 14 T C 1.779 176.443 174.700 -0.059 0.000 1.054 14 T CA 1.393 63.459 62.100 -0.056 0.000 1.135 14 T CB -0.042 68.806 68.868 -0.035 0.000 0.869 14 T HN -0.020 nan 8.240 nan 0.000 0.466 15 K N 1.227 121.568 120.400 -0.098 0.000 1.984 15 K HA 0.060 4.424 4.320 0.073 0.000 0.209 15 K C 2.193 178.749 176.600 -0.073 0.000 1.046 15 K CA 1.237 57.475 56.287 -0.082 0.000 0.934 15 K CB -0.306 32.120 32.500 -0.123 0.000 0.717 15 K HN 0.079 nan 8.250 nan 0.000 0.438 16 M N 0.692 120.209 119.600 -0.139 0.000 2.229 16 M HA -0.056 4.468 4.480 0.073 0.000 0.264 16 M C 2.112 178.408 176.300 -0.008 0.000 1.063 16 M CA 1.330 56.590 55.300 -0.066 0.000 1.114 16 M CB -0.881 31.660 32.600 -0.098 0.000 1.387 16 M HN 0.090 nan 8.290 nan 0.000 0.420 17 S N 0.875 116.562 115.700 -0.022 0.000 2.400 17 S HA -0.089 4.424 4.470 0.073 0.000 0.232 17 S C 1.095 175.702 174.600 0.011 0.000 1.025 17 S CA 0.495 58.697 58.200 0.004 0.000 0.993 17 S CB -0.521 62.673 63.200 -0.010 0.000 0.808 17 S HN 0.462 nan 8.310 nan 0.000 0.478 18 N N 1.503 120.204 118.700 0.002 0.000 2.416 18 N HA 0.221 5.005 4.740 0.073 0.000 0.265 18 N C 0.732 176.241 175.510 -0.001 0.000 1.195 18 N CA 0.257 53.312 53.050 0.008 0.000 0.943 18 N CB 1.076 39.572 38.487 0.015 0.000 1.115 18 N HN 0.182 nan 8.380 nan 0.000 0.481 19 A N 3.418 126.235 122.820 -0.004 0.000 1.933 19 A HA -0.123 4.240 4.320 0.073 0.000 0.218 19 A C 1.994 179.553 177.584 -0.042 0.000 1.175 19 A CA 1.750 53.766 52.037 -0.035 0.000 0.628 19 A CB -0.584 18.406 19.000 -0.017 0.000 0.814 19 A HN 0.698 nan 8.150 nan 0.000 0.444 20 T N 0.588 115.148 114.554 0.010 0.000 2.708 20 T HA -0.095 4.299 4.350 0.073 0.000 0.266 20 T C 1.827 176.606 174.700 0.132 0.000 1.037 20 T CA 1.550 63.688 62.100 0.064 0.000 1.146 20 T CB -0.378 68.541 68.868 0.084 0.000 0.865 20 T HN 0.378 nan 8.240 nan 0.000 0.435 21 L N 0.813 122.095 121.223 0.098 0.000 2.023 21 L HA -0.003 4.380 4.340 0.073 0.000 0.205 21 L C 3.166 180.089 176.870 0.089 0.000 1.073 21 L CA 1.160 56.076 54.840 0.125 0.000 0.745 21 L CB -0.901 41.206 42.059 0.080 0.000 0.900 21 L HN 0.218 nan 8.230 nan 0.000 0.435 22 A N -0.271 122.547 122.820 -0.003 0.000 1.940 22 A HA -0.341 4.022 4.320 0.073 0.000 0.221 22 A C 2.541 180.020 177.584 -0.175 0.000 1.190 22 A CA 2.451 54.434 52.037 -0.090 0.000 0.647 22 A CB -1.024 17.859 19.000 -0.195 0.000 0.821 22 A HN 0.431 nan 8.150 nan 0.000 0.457 23 S N -1.531 114.035 115.700 -0.223 0.000 2.368 23 S HA -0.253 4.260 4.470 0.073 0.000 0.226 23 S C 1.879 176.260 174.600 -0.365 0.000 1.044 23 S CA 2.121 60.109 58.200 -0.354 0.000 1.062 23 S CB -0.568 62.362 63.200 -0.450 0.000 0.931 23 S HN 0.650 nan 8.310 nan 0.000 0.440 24 Y N 1.032 121.250 120.300 -0.137 0.000 2.395 24 Y HA 0.205 4.800 4.550 0.074 0.000 0.293 24 Y C 2.144 177.982 175.900 -0.104 0.000 1.123 24 Y CA 0.621 58.628 58.100 -0.155 0.000 1.227 24 Y CB -0.274 38.113 38.460 -0.121 0.000 1.012 24 Y HN 0.276 nan 8.280 nan 0.000 0.552 25 I N -1.154 119.463 120.570 0.078 0.000 2.202 25 I HA -0.255 3.959 4.170 0.073 0.000 0.242 25 I C 2.051 178.187 176.117 0.031 0.000 1.091 25 I CA 1.028 62.382 61.300 0.089 0.000 1.368 25 I CB -0.559 37.536 38.000 0.159 0.000 1.058 25 I HN 0.006 nan 8.210 nan 0.000 0.410 26 V N 0.839 120.740 119.914 -0.021 0.000 2.407 26 V HA -0.268 3.895 4.120 0.073 0.000 0.248 26 V C 2.613 178.678 176.094 -0.048 0.000 1.055 26 V CA 1.828 64.106 62.300 -0.036 0.000 1.049 26 V CB -0.837 30.950 31.823 -0.060 0.000 0.662 26 V HN 0.402 nan 8.190 nan 0.000 0.455 27 R N 0.018 120.466 120.500 -0.087 0.000 2.091 27 R HA -0.149 4.235 4.340 0.073 0.000 0.238 27 R C 2.240 178.517 176.300 -0.038 0.000 1.136 27 R CA 1.854 57.896 56.100 -0.096 0.000 0.959 27 R CB -0.306 29.869 30.300 -0.208 0.000 0.856 27 R HN 0.468 nan 8.270 nan 0.000 0.437 28 I N 0.016 120.585 120.570 -0.001 0.000 2.252 28 I HA -0.239 3.975 4.170 0.073 0.000 0.245 28 I C 2.137 178.248 176.117 -0.011 0.000 1.102 28 I CA 0.887 62.189 61.300 0.003 0.000 1.385 28 I CB -0.093 37.876 38.000 -0.051 0.000 1.064 28 I HN 0.055 nan 8.210 nan 0.000 0.414 29 V N 0.784 120.697 119.914 -0.002 0.000 2.407 29 V HA -0.255 3.908 4.120 0.073 0.000 0.248 29 V C 2.446 178.562 176.094 0.036 0.000 1.055 29 V CA 1.722 64.022 62.300 -0.000 0.000 1.049 29 V CB -0.784 30.963 31.823 -0.127 0.000 0.662 29 V HN 0.378 nan 8.190 nan 0.000 0.455 30 R N -0.361 120.159 120.500 0.033 0.000 2.237 30 R HA -0.103 4.281 4.340 0.073 0.000 0.219 30 R C 2.425 178.729 176.300 0.007 0.000 1.080 30 R CA 0.834 57.010 56.100 0.125 0.000 0.995 30 R CB -0.326 30.024 30.300 0.083 0.000 0.875 30 R HN 0.473 nan 8.270 nan 0.000 0.462 31 R N 0.153 120.541 120.500 -0.186 0.000 2.115 31 R HA -0.094 4.289 4.340 0.073 0.000 0.230 31 R C -0.201 175.754 176.300 -0.574 0.000 1.111 31 R CA 1.157 56.955 56.100 -0.504 0.000 0.976 31 R CB 0.157 29.894 30.300 -0.938 0.000 0.870 31 R HN 0.027 nan 8.270 nan 0.000 0.445 32 Y N -0.148 120.166 120.300 0.023 0.000 2.487 32 Y HA 0.211 4.802 4.550 0.068 0.000 0.337 32 Y C 0.747 176.744 175.900 0.162 0.000 1.076 32 Y CA -1.215 56.917 58.100 0.053 0.000 1.115 32 Y CB 1.502 39.976 38.460 0.024 0.000 1.235 32 Y HN -0.126 nan 8.280 nan 0.000 0.468 33 D N 1.060 121.625 120.400 0.275 0.000 2.120 33 D HA 0.024 4.708 4.640 0.073 0.000 0.202 33 D C 0.196 176.686 176.300 0.316 0.000 0.972 33 D CA 1.571 55.698 54.000 0.211 0.000 0.837 33 D CB 0.423 41.295 40.800 0.120 0.000 0.989 33 D HN 0.362 nan 8.370 nan 0.000 0.469 34 I N 1.018 121.748 120.570 0.267 0.000 2.441 34 I HA 0.275 4.489 4.170 0.073 0.000 0.295 34 I C -0.690 175.562 176.117 0.225 0.000 0.994 34 I CA -0.701 60.753 61.300 0.258 0.000 1.144 34 I CB 2.623 40.653 38.000 0.050 0.000 1.314 34 I HN -0.353 nan 8.210 nan 0.000 0.445 35 V N 6.498 126.564 119.914 0.253 0.000 2.760 35 V HA 0.395 4.559 4.120 0.073 0.000 0.309 35 V C -0.743 175.403 176.094 0.088 0.000 1.077 35 V CA -0.652 61.720 62.300 0.120 0.000 0.910 35 V CB 2.732 34.614 31.823 0.099 0.000 1.008 35 V HN 0.473 nan 8.190 nan 0.000 0.424 36 L N 6.125 127.325 121.223 -0.038 0.000 2.318 36 L HA 0.629 5.013 4.340 0.073 0.000 0.277 36 L C -0.861 175.912 176.870 -0.161 0.000 1.008 36 L CA -0.059 54.638 54.840 -0.238 0.000 0.846 36 L CB 1.058 42.928 42.059 -0.314 0.000 1.220 36 L HN 0.612 nan 8.230 nan 0.000 0.423 37 I N 4.366 124.819 120.570 -0.195 0.000 2.428 37 I HA 0.351 4.565 4.170 0.073 0.000 0.296 37 I C -0.172 175.805 176.117 -0.233 0.000 0.985 37 I CA -0.498 60.667 61.300 -0.225 0.000 1.260 37 I CB 1.852 39.636 38.000 -0.360 0.000 1.389 37 I HN 0.593 nan 8.210 nan 0.000 0.484 38 Q N 3.690 123.328 119.800 -0.270 0.000 2.451 38 Q HA 0.427 4.811 4.340 0.073 0.000 0.281 38 Q C -0.927 174.876 176.000 -0.329 0.000 1.099 38 Q CA -0.863 54.788 55.803 -0.254 0.000 0.806 38 Q CB 2.358 30.959 28.738 -0.229 0.000 1.419 38 Q HN 0.501 nan 8.270 nan 0.000 0.427 39 E N -0.627 119.369 120.200 -0.340 0.000 2.596 39 E HA -0.134 4.260 4.350 0.073 0.000 0.272 39 E C -1.045 175.498 176.600 -0.094 0.000 1.039 39 E CA 0.020 56.264 56.400 -0.261 0.000 0.804 39 E CB -1.254 28.288 29.700 -0.263 0.000 1.373 39 E HN 0.281 nan 8.360 nan 0.000 0.404 40 V N 1.656 121.523 119.914 -0.078 0.000 2.352 40 V HA 0.060 4.223 4.120 0.073 0.000 0.253 40 V C 0.984 177.085 176.094 0.013 0.000 1.083 40 V CA 0.560 62.927 62.300 0.113 0.000 0.993 40 V CB 0.272 32.145 31.823 0.083 0.000 1.111 40 V HN 0.173 nan 8.190 nan 0.000 0.490 41 R N 3.141 123.643 120.500 0.004 0.000 3.436 41 R HA 0.283 4.667 4.340 0.073 0.000 0.247 41 R C -0.594 175.669 176.300 -0.061 0.000 1.434 41 R CA -0.340 55.706 56.100 -0.090 0.000 1.543 41 R CB 0.293 30.512 30.300 -0.134 0.000 1.289 41 R HN 0.538 nan 8.270 nan 0.000 0.664 42 D N 0.544 120.922 120.400 -0.037 0.000 2.446 42 D HA 0.042 4.726 4.640 0.073 0.000 0.251 42 D C 1.057 177.345 176.300 -0.020 0.000 1.137 42 D CA -0.296 53.688 54.000 -0.027 0.000 0.890 42 D CB 1.244 42.037 40.800 -0.011 0.000 1.071 42 D HN 0.271 nan 8.370 nan 0.000 0.528 43 S N 2.661 118.365 115.700 0.007 0.000 2.400 43 S HA -0.197 4.316 4.470 0.073 0.000 0.232 43 S C 0.861 175.345 174.600 -0.194 0.000 1.025 43 S CA 1.060 59.239 58.200 -0.034 0.000 0.993 43 S CB -0.227 63.036 63.200 0.106 0.000 0.808 43 S HN 0.562 nan 8.310 nan 0.000 0.478 44 H N 0.404 119.457 119.070 -0.027 0.000 2.649 44 H HA 0.525 5.124 4.556 0.071 0.000 0.258 44 H C -0.091 175.221 175.328 -0.026 0.000 1.165 44 H CA -0.501 55.534 56.048 -0.021 0.000 1.006 44 H CB 0.085 29.835 29.762 -0.020 0.000 1.743 44 H HN 0.137 nan 8.280 nan 0.000 0.609 45 L N 0.248 121.496 121.223 0.041 0.000 3.737 45 L HA -0.308 4.076 4.340 0.073 0.000 0.418 45 L C 0.563 177.434 176.870 0.002 0.000 1.216 45 L CA -0.093 54.752 54.840 0.009 0.000 0.915 45 L CB -1.916 40.133 42.059 -0.018 0.000 1.834 45 L HN 0.245 nan 8.230 nan 0.000 0.943 46 V N -0.716 119.203 119.914 0.007 0.000 2.346 46 V HA -0.172 3.992 4.120 0.073 0.000 0.244 46 V C 2.521 178.595 176.094 -0.033 0.000 1.037 46 V CA 2.095 64.386 62.300 -0.014 0.000 1.029 46 V CB -0.211 31.600 31.823 -0.019 0.000 0.663 46 V HN 0.671 nan 8.190 nan 0.000 0.454 47 A N 0.105 122.885 122.820 -0.067 0.000 1.898 47 A HA -0.129 4.235 4.320 0.073 0.000 0.216 47 A C 2.361 179.958 177.584 0.022 0.000 1.181 47 A CA 1.909 53.879 52.037 -0.113 0.000 0.620 47 A CB -0.649 18.121 19.000 -0.384 0.000 0.819 47 A HN 0.327 nan 8.150 nan 0.000 0.442 48 V N -0.000 119.959 119.914 0.075 0.000 2.343 48 V HA -0.186 3.977 4.120 0.073 0.000 0.247 48 V C 2.780 178.879 176.094 0.008 0.000 1.051 48 V CA 1.930 64.295 62.300 0.109 0.000 1.036 48 V CB -1.478 30.368 31.823 0.038 0.000 0.654 48 V HN 0.601 nan 8.190 nan 0.000 0.451 49 G N -0.505 108.278 108.800 -0.028 0.000 2.402 49 G HA2 -0.213 3.791 3.960 0.073 0.000 0.216 49 G HA3 -0.213 3.791 3.960 0.073 0.000 0.216 49 G C 1.687 176.570 174.900 -0.029 0.000 1.162 49 G CA 0.677 45.749 45.100 -0.047 0.000 0.777 49 G HN 0.452 nan 8.290 nan 0.000 0.539 50 K N -0.542 119.854 120.400 -0.008 0.000 2.057 50 K HA 0.010 4.374 4.320 0.073 0.000 0.206 50 K C 2.373 179.025 176.600 0.086 0.000 1.050 50 K CA 0.881 57.162 56.287 -0.010 0.000 0.935 50 K CB -0.287 32.244 32.500 0.051 0.000 0.715 50 K HN 0.258 nan 8.250 nan 0.000 0.439 51 L N 1.569 122.896 121.223 0.174 0.000 2.046 51 L HA -0.153 4.231 4.340 0.073 0.000 0.208 51 L C 1.821 178.785 176.870 0.156 0.000 1.077 51 L CA 1.560 56.544 54.840 0.240 0.000 0.747 51 L CB -0.361 41.843 42.059 0.241 0.000 0.896 51 L HN 0.124 nan 8.230 nan 0.000 0.432 52 L N -0.727 120.543 121.223 0.079 0.000 2.201 52 L HA -0.174 4.210 4.340 0.073 0.000 0.212 52 L C 2.130 179.029 176.870 0.047 0.000 1.105 52 L CA 0.918 55.799 54.840 0.067 0.000 0.775 52 L CB -0.783 41.302 42.059 0.042 0.000 0.913 52 L HN 0.271 nan 8.230 nan 0.000 0.440 53 D N -0.634 119.745 120.400 -0.035 0.000 2.097 53 D HA -0.187 4.496 4.640 0.073 0.000 0.197 53 D C 2.091 178.315 176.300 -0.126 0.000 0.984 53 D CA 1.486 55.405 54.000 -0.135 0.000 0.826 53 D CB -0.264 40.359 40.800 -0.296 0.000 0.973 53 D HN 0.271 nan 8.370 nan 0.000 0.460 54 Y N 0.784 121.100 120.300 0.026 0.000 2.242 54 Y HA -0.033 4.559 4.550 0.070 0.000 0.291 54 Y C 2.456 178.378 175.900 0.036 0.000 1.137 54 Y CA 0.551 58.663 58.100 0.021 0.000 1.181 54 Y CB -0.545 37.921 38.460 0.010 0.000 0.989 54 Y HN -0.055 nan 8.280 nan 0.000 0.527 55 L N -0.410 120.935 121.223 0.202 0.000 2.072 55 L HA -0.184 4.200 4.340 0.073 0.000 0.205 55 L C 0.848 177.823 176.870 0.176 0.000 1.079 55 L CA 1.234 56.188 54.840 0.190 0.000 0.752 55 L CB -0.335 41.829 42.059 0.176 0.000 0.906 55 L HN 0.165 nan 8.230 nan 0.000 0.436 56 N N -0.333 118.447 118.700 0.133 0.000 2.320 56 N HA -0.020 4.764 4.740 0.073 0.000 0.237 56 N C 1.357 176.900 175.510 0.056 0.000 1.129 56 N CA -0.046 53.062 53.050 0.098 0.000 0.854 56 N CB 0.283 38.833 38.487 0.106 0.000 1.083 56 N HN 0.461 nan 8.380 nan 0.000 0.504 57 Q N -0.338 119.492 119.800 0.050 0.000 2.046 57 Q HA -0.084 4.299 4.340 0.073 0.000 0.200 57 Q C 0.196 176.210 176.000 0.024 0.000 0.975 57 Q CA 1.139 56.956 55.803 0.024 0.000 0.836 57 Q CB -0.047 28.707 28.738 0.026 0.000 0.896 57 Q HN 0.057 nan 8.270 nan 0.000 0.428 58 D N 1.171 121.589 120.400 0.031 0.000 2.106 58 D HA -0.037 4.647 4.640 0.073 0.000 0.203 58 D C 0.024 176.333 176.300 0.015 0.000 0.977 58 D CA 1.108 55.120 54.000 0.020 0.000 0.844 58 D CB -0.131 40.681 40.800 0.019 0.000 1.002 58 D HN 0.232 nan 8.370 nan 0.000 0.461 59 D N -0.605 119.805 120.400 0.016 0.000 2.381 59 D HA 0.176 4.860 4.640 0.073 0.000 0.235 59 D C -1.980 174.332 176.300 0.020 0.000 1.068 59 D CA -2.351 51.653 54.000 0.007 0.000 0.832 59 D CB 2.263 43.056 40.800 -0.013 0.000 1.101 59 D HN -0.255 nan 8.370 nan 0.000 0.515 60 P HA -0.083 nan 4.420 nan 0.000 0.217 60 P C -0.030 177.309 177.300 0.064 0.000 1.148 60 P CA 0.969 64.098 63.100 0.048 0.000 0.828 60 P CB 0.294 32.021 31.700 0.046 0.000 0.783 61 N N -2.122 116.591 118.700 0.022 0.000 2.546 61 N HA 0.086 4.869 4.740 0.073 0.000 0.286 61 N C 0.705 176.110 175.510 -0.173 0.000 1.259 61 N CA 0.184 53.208 53.050 -0.044 0.000 0.939 61 N CB -0.548 37.922 38.487 -0.028 0.000 1.243 61 N HN 0.011 nan 8.380 nan 0.000 0.511 62 T N -0.857 113.636 114.554 -0.101 0.000 2.770 62 T HA -0.026 4.368 4.350 0.073 0.000 0.263 62 T C 0.061 174.531 174.700 -0.382 0.000 1.039 62 T CA 1.418 63.408 62.100 -0.184 0.000 1.142 62 T CB -0.084 68.767 68.868 -0.028 0.000 0.868 62 T HN 0.237 nan 8.240 nan 0.000 0.435 63 Y N 0.286 120.512 120.300 -0.123 0.000 2.406 63 Y HA 0.435 5.013 4.550 0.047 0.000 0.340 63 Y C 0.195 176.016 175.900 -0.131 0.000 0.975 63 Y CA -1.144 56.863 58.100 -0.154 0.000 1.056 63 Y CB 1.408 39.861 38.460 -0.013 0.000 1.210 63 Y HN 0.188 nan 8.280 nan 0.000 0.448 64 H N 1.471 120.375 119.070 -0.278 0.000 2.523 64 H HA 0.453 5.007 4.556 -0.003 0.000 0.345 64 H C -1.205 174.031 175.328 -0.153 0.000 1.261 64 H CA -0.915 54.925 56.048 -0.348 0.000 1.343 64 H CB 1.721 31.081 29.762 -0.671 0.000 1.650 64 H HN 0.662 nan 8.280 nan 0.000 0.591 65 Y N -1.969 118.434 120.300 0.172 0.000 2.605 65 Y HA 0.648 5.224 4.550 0.044 0.000 0.343 65 Y C -1.772 174.369 175.900 0.403 0.000 1.036 65 Y CA -1.152 57.136 58.100 0.313 0.000 1.065 65 Y CB 1.033 39.619 38.460 0.210 0.000 1.288 65 Y HN 0.252 nan 8.280 nan 0.000 0.481 66 V N 3.405 123.691 119.914 0.619 0.000 2.532 66 V HA 0.553 4.717 4.120 0.073 0.000 0.294 66 V C -1.169 175.256 176.094 0.553 0.000 1.036 66 V CA -0.632 61.940 62.300 0.452 0.000 0.876 66 V CB 1.130 33.107 31.823 0.256 0.000 1.012 66 V HN 0.863 nan 8.190 nan 0.000 0.432 67 V N 4.543 124.738 119.914 0.468 0.000 3.001 67 V HA 0.912 5.075 4.120 0.073 0.000 0.314 67 V C 0.093 176.343 176.094 0.259 0.000 1.099 67 V CA 0.079 62.586 62.300 0.345 0.000 0.989 67 V CB 2.841 34.822 31.823 0.263 0.000 1.040 67 V HN 1.046 nan 8.190 nan 0.000 0.434 68 S N 3.691 119.516 115.700 0.208 0.000 2.739 68 S HA 0.663 5.177 4.470 0.073 0.000 0.306 68 S C -0.435 174.217 174.600 0.086 0.000 1.115 68 S CA -0.804 57.490 58.200 0.157 0.000 0.985 68 S CB 1.643 64.960 63.200 0.195 0.000 1.133 68 S HN 0.749 nan 8.310 nan 0.000 0.541 69 E N 0.988 121.224 120.200 0.060 0.000 2.391 69 E HA 0.306 4.699 4.350 0.073 0.000 0.255 69 E C -2.489 174.102 176.600 -0.015 0.000 1.187 69 E CA -1.892 54.518 56.400 0.017 0.000 0.941 69 E CB -0.404 29.304 29.700 0.014 0.000 1.010 69 E HN 0.426 nan 8.360 nan 0.000 0.458 70 P HA 0.085 nan 4.420 nan 0.000 0.271 70 P C -0.878 176.383 177.300 -0.064 0.000 1.226 70 P CA 0.125 63.178 63.100 -0.078 0.000 0.765 70 P CB 0.326 31.974 31.700 -0.087 0.000 0.835 71 L N 3.005 124.173 121.223 -0.091 0.000 2.334 71 L HA 0.904 5.287 4.340 0.073 0.000 0.276 71 L C 0.747 177.583 176.870 -0.057 0.000 1.014 71 L CA -0.133 54.674 54.840 -0.055 0.000 0.815 71 L CB 1.523 43.556 42.059 -0.044 0.000 1.268 71 L HN 0.563 nan 8.230 nan 0.000 0.428 72 G N 1.427 110.219 108.800 -0.014 0.000 1.980 72 G HA2 0.109 4.112 3.960 0.073 0.000 0.198 72 G HA3 0.109 4.112 3.960 0.073 0.000 0.198 72 G C 0.070 174.983 174.900 0.022 0.000 1.587 72 G CA -0.551 44.551 45.100 0.003 0.000 0.975 72 G HN 0.735 nan 8.290 nan 0.000 0.682 73 R N 1.292 121.811 120.500 0.032 0.000 2.280 73 R HA -0.044 4.340 4.340 0.073 0.000 0.207 73 R C 1.374 177.695 176.300 0.034 0.000 1.043 73 R CA 1.189 57.308 56.100 0.031 0.000 1.006 73 R CB -0.101 30.218 30.300 0.031 0.000 0.885 73 R HN 0.412 nan 8.270 nan 0.000 0.467 74 N N 0.804 119.532 118.700 0.046 0.000 2.449 74 N HA -0.041 4.743 4.740 0.073 0.000 0.191 74 N C -0.446 175.115 175.510 0.085 0.000 1.161 74 N CA 0.579 53.664 53.050 0.060 0.000 0.863 74 N CB 0.286 38.816 38.487 0.072 0.000 0.980 74 N HN 0.153 nan 8.380 nan 0.000 0.458 75 S N -1.262 114.483 115.700 0.076 0.000 3.521 75 S HA -0.251 4.262 4.470 0.073 0.000 0.328 75 S C -0.864 173.837 174.600 0.168 0.000 1.165 75 S CA 0.862 59.114 58.200 0.086 0.000 0.941 75 S CB -2.413 60.825 63.200 0.064 0.000 0.951 75 S HN 0.757 nan 8.310 nan 0.000 0.539 76 Y N 1.044 121.341 120.300 -0.005 0.000 2.489 76 Y HA 0.436 5.031 4.550 0.075 0.000 0.339 76 Y C -0.377 175.516 175.900 -0.011 0.000 1.135 76 Y CA -0.820 57.277 58.100 -0.006 0.000 1.321 76 Y CB 0.398 38.857 38.460 -0.002 0.000 1.098 76 Y HN 0.097 nan 8.280 nan 0.000 0.590 77 K N 3.412 123.679 120.400 -0.222 0.000 2.090 77 K HA 0.575 4.938 4.320 0.073 0.000 0.249 77 K C -0.482 175.937 176.600 -0.302 0.000 0.995 77 K CA -0.782 55.381 56.287 -0.207 0.000 0.914 77 K CB 1.598 34.027 32.500 -0.118 0.000 1.057 77 K HN 0.677 nan 8.250 nan 0.000 0.462 78 E N 0.483 120.539 120.200 -0.240 0.000 2.458 78 E HA 0.483 4.876 4.350 0.073 0.000 0.278 78 E C -1.139 175.312 176.600 -0.249 0.000 1.004 78 E CA -1.196 55.059 56.400 -0.242 0.000 0.823 78 E CB 1.576 31.125 29.700 -0.251 0.000 1.396 78 E HN 0.367 nan 8.360 nan 0.000 0.463 79 R N 0.104 120.468 120.500 -0.227 0.000 2.803 79 R HA 0.431 4.815 4.340 0.073 0.000 0.276 79 R C -1.314 174.836 176.300 -0.250 0.000 0.978 79 R CA -0.894 55.083 56.100 -0.205 0.000 0.939 79 R CB 1.337 31.601 30.300 -0.060 0.000 1.179 79 R HN 0.420 nan 8.270 nan 0.000 0.472 80 Y N 1.397 121.681 120.300 -0.027 0.000 2.308 80 Y HA 0.419 5.011 4.550 0.070 0.000 0.329 80 Y C -0.237 175.624 175.900 -0.064 0.000 1.111 80 Y CA -0.728 57.320 58.100 -0.086 0.000 1.179 80 Y CB 1.073 39.501 38.460 -0.053 0.000 1.201 80 Y HN 0.263 nan 8.280 nan 0.000 0.483 81 L N 4.626 125.837 121.223 -0.021 0.000 2.439 81 L HA 0.584 4.967 4.340 0.073 0.000 0.270 81 L C -1.862 174.962 176.870 -0.076 0.000 0.972 81 L CA -0.800 54.056 54.840 0.026 0.000 0.836 81 L CB 0.537 42.592 42.059 -0.007 0.000 1.255 81 L HN 0.373 nan 8.230 nan 0.000 0.404 82 F N 5.436 125.531 119.950 0.242 0.000 2.421 82 F HA 0.609 5.175 4.527 0.065 0.000 0.337 82 F C -0.206 175.817 175.800 0.372 0.000 1.105 82 F CA -0.428 57.755 58.000 0.304 0.000 1.049 82 F CB 1.408 40.635 39.000 0.377 0.000 1.139 82 F HN 0.207 nan 8.300 nan 0.000 0.479 83 L N 5.360 126.878 121.223 0.492 0.000 2.372 83 L HA 0.500 4.883 4.340 0.073 0.000 0.273 83 L C -1.087 176.140 176.870 0.595 0.000 0.989 83 L CA -0.738 54.344 54.840 0.403 0.000 0.841 83 L CB 1.142 43.228 42.059 0.045 0.000 1.225 83 L HN 0.528 nan 8.230 nan 0.000 0.414 84 F N 0.617 120.881 119.950 0.524 0.000 2.576 84 F HA 0.669 5.291 4.527 0.160 0.000 0.313 84 F C -0.391 175.580 175.800 0.285 0.000 1.078 84 F CA -1.246 57.009 58.000 0.425 0.000 0.921 84 F CB 1.175 40.425 39.000 0.417 0.000 1.232 84 F HN 0.213 nan 8.300 nan 0.000 0.459 85 R N 3.515 124.081 120.500 0.110 0.000 2.267 85 R HA 0.237 4.620 4.340 0.073 0.000 0.319 85 R C -1.854 174.410 176.300 -0.059 0.000 1.067 85 R CA -1.526 54.435 56.100 -0.231 0.000 0.936 85 R CB 1.156 31.297 30.300 -0.265 0.000 1.006 85 R HN 0.503 nan 8.270 nan 0.000 0.452 86 P HA -0.161 nan 4.420 nan 0.000 0.219 86 P C 0.252 177.552 177.300 0.000 0.000 1.150 86 P CA 1.341 64.378 63.100 -0.105 0.000 0.814 86 P CB 0.173 31.600 31.700 -0.455 0.000 0.787 87 N N 0.665 119.321 118.700 -0.073 0.000 2.106 87 N HA -0.159 4.624 4.740 0.073 0.000 0.188 87 N C 1.550 177.070 175.510 0.018 0.000 1.029 87 N CA 1.483 54.513 53.050 -0.033 0.000 0.848 87 N CB -1.087 37.359 38.487 -0.067 0.000 1.007 87 N HN 0.012 nan 8.380 nan 0.000 0.423 88 K N 0.301 120.718 120.400 0.027 0.000 2.062 88 K HA 0.121 4.484 4.320 0.073 0.000 0.205 88 K C 0.942 177.618 176.600 0.127 0.000 1.051 88 K CA 0.878 57.203 56.287 0.064 0.000 0.941 88 K CB -0.431 32.099 32.500 0.050 0.000 0.719 88 K HN 0.431 nan 8.250 nan 0.000 0.440 89 V N -3.676 116.352 119.914 0.190 0.000 3.181 89 V HA 0.720 4.883 4.120 0.073 0.000 0.308 89 V C -0.867 175.425 176.094 0.330 0.000 1.214 89 V CA -0.977 61.473 62.300 0.251 0.000 1.053 89 V CB 2.407 34.383 31.823 0.255 0.000 1.069 89 V HN -0.035 nan 8.190 nan 0.000 0.441 90 S N 0.131 115.982 115.700 0.252 0.000 2.546 90 S HA 0.682 5.196 4.470 0.073 0.000 0.272 90 S C -0.732 173.775 174.600 -0.156 0.000 1.140 90 S CA -0.562 57.735 58.200 0.162 0.000 0.920 90 S CB 1.799 65.070 63.200 0.118 0.000 1.083 90 S HN 0.917 nan 8.310 nan 0.000 0.476 91 V N 4.179 123.809 119.914 -0.475 0.000 2.614 91 V HA 0.245 4.409 4.120 0.073 0.000 0.291 91 V C 0.808 176.605 176.094 -0.495 0.000 1.049 91 V CA 0.012 61.805 62.300 -0.845 0.000 1.038 91 V CB 0.672 31.892 31.823 -1.005 0.000 0.980 91 V HN 0.869 nan 8.190 nan 0.000 0.481 92 L N 1.736 122.628 121.223 -0.552 0.000 2.388 92 L HA 0.436 4.819 4.340 0.073 0.000 0.209 92 L C 0.445 177.055 176.870 -0.433 0.000 1.061 92 L CA 0.571 55.158 54.840 -0.422 0.000 0.834 92 L CB 0.357 42.161 42.059 -0.425 0.000 1.029 92 L HN 0.651 nan 8.230 nan 0.000 0.473 93 D N -0.762 119.305 120.400 -0.554 0.000 2.803 93 D HA 0.302 4.986 4.640 0.073 0.000 0.218 93 D C -1.444 174.681 176.300 -0.291 0.000 1.245 93 D CA 0.033 53.790 54.000 -0.406 0.000 0.821 93 D CB 2.719 43.215 40.800 -0.507 0.000 1.626 93 D HN -0.231 nan 8.370 nan 0.000 0.487 94 T N 2.587 117.115 114.554 -0.043 0.000 2.916 94 T HA 0.626 5.020 4.350 0.073 0.000 0.298 94 T C -1.106 173.769 174.700 0.292 0.000 1.031 94 T CA -0.613 61.531 62.100 0.073 0.000 0.993 94 T CB 1.117 69.933 68.868 -0.087 0.000 1.045 94 T HN 0.364 nan 8.240 nan 0.000 0.454 95 Y N 0.506 120.877 120.300 0.119 0.000 2.552 95 Y HA 0.752 5.344 4.550 0.071 0.000 0.337 95 Y C -0.949 174.998 175.900 0.079 0.000 1.094 95 Y CA -1.451 56.706 58.100 0.095 0.000 1.028 95 Y CB 1.487 40.010 38.460 0.104 0.000 1.321 95 Y HN 0.465 nan 8.280 nan 0.000 0.456 96 Q N 2.394 122.187 119.800 -0.010 0.000 2.261 96 Q HA 0.276 4.660 4.340 0.073 0.000 0.252 96 Q C -1.524 174.415 176.000 -0.101 0.000 0.915 96 Q CA -0.555 55.202 55.803 -0.076 0.000 0.915 96 Q CB 0.716 29.473 28.738 0.031 0.000 1.204 96 Q HN 0.699 nan 8.270 nan 0.000 0.421 97 Y N 2.464 122.582 120.300 -0.304 0.000 2.411 97 Y HA 0.157 4.750 4.550 0.072 0.000 0.333 97 Y C -0.473 175.389 175.900 -0.063 0.000 1.186 97 Y CA -0.037 57.927 58.100 -0.226 0.000 1.381 97 Y CB 0.867 39.132 38.460 -0.324 0.000 1.273 97 Y HN 0.649 nan 8.280 nan 0.000 0.546 98 D N 4.330 124.355 120.400 -0.626 0.000 2.479 98 D HA 0.098 4.782 4.640 0.073 0.000 0.247 98 D C 0.293 176.255 176.300 -0.564 0.000 1.119 98 D CA -0.436 53.314 54.000 -0.417 0.000 0.922 98 D CB 0.181 40.845 40.800 -0.226 0.000 1.014 98 D HN 0.671 nan 8.370 nan 0.000 0.510 99 D N 1.967 122.173 120.400 -0.323 0.000 2.224 99 D HA 0.013 4.697 4.640 0.073 0.000 0.205 99 D C 1.317 177.598 176.300 -0.032 0.000 0.965 99 D CA 1.197 55.154 54.000 -0.071 0.000 0.852 99 D CB 0.298 41.256 40.800 0.264 0.000 0.947 99 D HN 0.514 nan 8.370 nan 0.000 0.494 100 G N -1.252 107.524 108.800 -0.040 0.000 4.040 100 G HA2 0.009 4.013 3.960 0.073 0.000 0.192 100 G HA3 0.009 4.013 3.960 0.073 0.000 0.192 100 G C 0.043 174.936 174.900 -0.011 0.000 0.963 100 G CA 0.214 45.302 45.100 -0.020 0.000 0.886 100 G HN 0.416 nan 8.290 nan 0.000 0.333 105 G N 2.573 111.376 108.800 0.005 0.000 2.380 105 G HA2 -0.167 3.836 3.960 0.073 0.000 0.197 105 G HA3 -0.167 3.836 3.960 0.073 0.000 0.197 105 G C 0.236 175.136 174.900 0.000 0.000 1.001 105 G CA 0.948 46.049 45.100 0.002 0.000 0.668 105 G HN 1.275 nan 8.290 nan 0.000 0.483 106 N N 1.899 120.601 118.700 0.004 0.000 2.270 106 N HA 0.185 4.969 4.740 0.073 0.000 0.198 106 N C 0.198 175.716 175.510 0.012 0.000 1.117 106 N CA 0.731 53.783 53.050 0.004 0.000 0.845 106 N CB -0.075 38.416 38.487 0.007 0.000 0.980 106 N HN 0.450 nan 8.380 nan 0.000 0.486 107 D N 0.612 121.023 120.400 0.019 0.000 2.356 107 D HA -0.039 4.645 4.640 0.073 0.000 0.272 107 D C 0.759 177.075 176.300 0.027 0.000 1.337 107 D CA -0.075 53.951 54.000 0.044 0.000 0.970 107 D CB 0.657 41.487 40.800 0.050 0.000 1.092 107 D HN 0.307 nan 8.370 nan 0.000 0.516 108 S N 1.718 117.431 115.700 0.021 0.000 2.423 108 S HA -0.068 4.445 4.470 0.073 0.000 0.231 108 S C 0.512 174.942 174.600 -0.284 0.000 1.014 108 S CA 0.185 58.303 58.200 -0.138 0.000 0.965 108 S CB -0.427 62.661 63.200 -0.187 0.000 0.785 108 S HN 0.380 nan 8.310 nan 0.000 0.495 109 F N 0.799 120.772 119.950 0.039 0.000 2.458 109 F HA 0.569 5.141 4.527 0.075 0.000 0.330 109 F C 1.595 177.404 175.800 0.014 0.000 1.082 109 F CA -0.620 57.395 58.000 0.026 0.000 0.995 109 F CB 1.837 40.877 39.000 0.066 0.000 1.170 109 F HN -0.011 nan 8.300 nan 0.000 0.478 110 S N 1.731 117.547 115.700 0.193 0.000 2.362 110 S HA 0.141 4.655 4.470 0.073 0.000 0.221 110 S C 0.707 175.378 174.600 0.117 0.000 1.032 110 S CA 0.747 59.009 58.200 0.102 0.000 0.973 110 S CB 0.092 63.313 63.200 0.035 0.000 0.849 110 S HN 0.570 nan 8.310 nan 0.000 0.465 111 R N 1.892 122.488 120.500 0.160 0.000 2.371 111 R HA 0.337 4.721 4.340 0.073 0.000 0.312 111 R C -1.519 174.891 176.300 0.182 0.000 0.980 111 R CA -0.400 55.777 56.100 0.129 0.000 0.867 111 R CB 1.411 31.737 30.300 0.044 0.000 1.163 111 R HN 0.227 nan 8.270 nan 0.000 0.492 112 E N 4.019 124.295 120.200 0.127 0.000 2.498 112 E HA 0.006 4.400 4.350 0.073 0.000 0.252 112 E C -2.234 174.348 176.600 -0.032 0.000 1.025 112 E CA -1.129 55.267 56.400 -0.007 0.000 0.938 112 E CB 0.134 29.864 29.700 0.050 0.000 0.947 112 E HN 0.185 nan 8.360 nan 0.000 0.478 113 P HA -0.036 nan 4.420 nan 0.000 0.264 113 P C -1.126 175.982 177.300 -0.321 0.000 1.183 113 P CA 0.239 63.073 63.100 -0.443 0.000 0.763 113 P CB 0.726 32.054 31.700 -0.619 0.000 0.807 114 A N 3.855 126.459 122.820 -0.360 0.000 2.260 114 A HA 0.443 4.807 4.320 0.073 0.000 0.312 114 A C -0.282 177.233 177.584 -0.115 0.000 1.321 114 A CA -0.444 51.511 52.037 -0.136 0.000 0.928 114 A CB 0.092 19.157 19.000 0.108 0.000 1.158 114 A HN 0.352 nan 8.150 nan 0.000 0.542 115 V N 3.431 123.203 119.914 -0.236 0.000 2.481 115 V HA 0.476 4.640 4.120 0.073 0.000 0.286 115 V C -0.135 175.968 176.094 0.016 0.000 1.042 115 V CA -0.376 61.849 62.300 -0.124 0.000 0.928 115 V CB 1.409 33.066 31.823 -0.276 0.000 0.986 115 V HN 0.598 nan 8.190 nan 0.000 0.462 116 V N 4.357 124.245 119.914 -0.044 0.000 2.577 116 V HA 0.429 4.593 4.120 0.073 0.000 0.303 116 V C -0.160 175.723 176.094 -0.350 0.000 1.042 116 V CA -1.014 61.086 62.300 -0.333 0.000 0.872 116 V CB 1.829 33.143 31.823 -0.849 0.000 0.998 116 V HN 0.866 nan 8.190 nan 0.000 0.423 117 K N 3.884 123.910 120.400 -0.624 0.000 2.248 117 K HA 0.587 4.951 4.320 0.073 0.000 0.281 117 K C -1.391 174.685 176.600 -0.874 0.000 1.054 117 K CA -0.251 55.578 56.287 -0.764 0.000 0.903 117 K CB 0.600 32.317 32.500 -1.304 0.000 1.077 117 K HN 0.469 nan 8.250 nan 0.000 0.474 118 F N 0.816 120.330 119.950 -0.728 0.000 2.509 118 F HA 0.351 4.914 4.527 0.060 0.000 0.334 118 F C 0.514 176.022 175.800 -0.486 0.000 1.060 118 F CA -0.593 56.977 58.000 -0.718 0.000 0.997 118 F CB 2.165 40.557 39.000 -1.014 0.000 1.271 118 F HN 0.374 nan 8.300 nan 0.000 0.488 119 S N 1.066 116.758 115.700 -0.014 0.000 2.524 119 S HA 0.301 4.814 4.470 0.073 0.000 0.227 119 S C -1.115 173.609 174.600 0.207 0.000 1.304 119 S CA -0.388 57.858 58.200 0.077 0.000 1.185 119 S CB 0.427 63.638 63.200 0.018 0.000 1.104 119 S HN 0.557 nan 8.310 nan 0.000 0.475 120 S N 2.922 118.813 115.700 0.318 0.000 2.423 120 S HA 0.349 4.862 4.470 0.073 0.000 0.317 120 S C 0.427 175.140 174.600 0.188 0.000 1.065 120 S CA -0.365 58.005 58.200 0.283 0.000 1.111 120 S CB 0.442 63.844 63.200 0.338 0.000 0.968 120 S HN 0.857 nan 8.310 nan 0.000 0.474 121 H N 3.167 122.290 119.070 0.088 0.000 2.544 121 H HA 0.173 4.773 4.556 0.073 0.000 0.269 121 H C 1.664 177.014 175.328 0.037 0.000 0.970 121 H CA 1.284 57.365 56.048 0.055 0.000 1.219 121 H CB 0.417 30.204 29.762 0.041 0.000 1.421 121 H HN 0.596 nan 8.280 nan 0.000 0.555 122 S N -0.230 115.542 115.700 0.120 0.000 2.602 122 S HA 0.162 4.675 4.470 0.073 0.000 0.246 122 S C 0.147 174.754 174.600 0.011 0.000 1.009 122 S CA 0.011 58.248 58.200 0.063 0.000 1.052 122 S CB -0.403 62.836 63.200 0.065 0.000 0.778 122 S HN 0.357 nan 8.310 nan 0.000 0.455 123 T N -2.696 111.846 114.554 -0.021 0.000 2.762 123 T HA 0.470 4.864 4.350 0.073 0.000 0.301 123 T C 0.370 175.025 174.700 -0.074 0.000 1.299 123 T CA -1.046 61.021 62.100 -0.055 0.000 1.005 123 T CB 1.310 70.124 68.868 -0.090 0.000 1.377 123 T HN -0.063 nan 8.240 nan 0.000 0.504 124 K N -0.170 120.183 120.400 -0.079 0.000 2.009 124 K HA 0.042 4.406 4.320 0.073 0.000 0.210 124 K C 0.616 177.174 176.600 -0.069 0.000 1.049 124 K CA 1.215 57.460 56.287 -0.071 0.000 0.929 124 K CB -0.301 32.160 32.500 -0.064 0.000 0.714 124 K HN 0.421 nan 8.250 nan 0.000 0.440 125 V N 2.892 122.756 119.914 -0.083 0.000 2.455 125 V HA 0.010 4.173 4.120 0.073 0.000 0.273 125 V C 0.939 177.042 176.094 0.016 0.000 1.045 125 V CA 0.020 62.296 62.300 -0.040 0.000 0.976 125 V CB 1.359 33.137 31.823 -0.076 0.000 0.993 125 V HN 0.198 nan 8.190 nan 0.000 0.475 126 K N 2.972 123.392 120.400 0.033 0.000 2.137 126 K HA 0.140 4.503 4.320 0.073 0.000 0.202 126 K C 0.444 177.147 176.600 0.171 0.000 1.052 126 K CA 0.866 57.180 56.287 0.044 0.000 0.961 126 K CB 0.341 32.815 32.500 -0.043 0.000 0.741 126 K HN 0.720 nan 8.250 nan 0.000 0.452 127 E N 0.121 120.434 120.200 0.189 0.000 2.256 127 E HA 0.421 4.815 4.350 0.073 0.000 0.268 127 E C -1.020 175.761 176.600 0.303 0.000 0.877 127 E CA -0.766 55.741 56.400 0.178 0.000 0.757 127 E CB 1.745 31.466 29.700 0.035 0.000 1.183 127 E HN -0.037 nan 8.360 nan 0.000 0.418 128 F N -0.188 119.794 119.950 0.053 0.000 2.678 128 F HA 0.795 5.365 4.527 0.071 0.000 0.308 128 F C -1.337 174.551 175.800 0.146 0.000 1.118 128 F CA -1.289 56.767 58.000 0.093 0.000 0.959 128 F CB 0.655 39.701 39.000 0.076 0.000 1.305 128 F HN 0.447 nan 8.300 nan 0.000 0.443 129 A N 2.229 125.187 122.820 0.231 0.000 2.282 129 A HA 0.882 5.245 4.320 0.073 0.000 0.319 129 A C -0.839 176.906 177.584 0.268 0.000 1.121 129 A CA -0.835 51.335 52.037 0.223 0.000 0.836 129 A CB 0.772 20.011 19.000 0.399 0.000 1.146 129 A HN 0.808 nan 8.150 nan 0.000 0.494 130 I N 1.985 122.692 120.570 0.229 0.000 2.583 130 I HA 0.162 4.375 4.170 0.073 0.000 0.276 130 I C -0.957 175.291 176.117 0.218 0.000 1.089 130 I CA -0.448 61.004 61.300 0.254 0.000 1.103 130 I CB 1.675 39.852 38.000 0.296 0.000 1.209 130 I HN 0.258 nan 8.210 nan 0.000 0.484 131 V N 5.100 125.115 119.914 0.168 0.000 2.405 131 V HA 0.400 4.564 4.120 0.073 0.000 0.264 131 V C 0.865 177.000 176.094 0.068 0.000 1.048 131 V CA -0.245 62.095 62.300 0.067 0.000 0.966 131 V CB 0.958 32.786 31.823 0.009 0.000 1.015 131 V HN 0.742 nan 8.190 nan 0.000 0.477 132 A N 6.224 129.045 122.820 0.002 0.000 2.309 132 A HA 0.869 5.232 4.320 0.073 0.000 0.298 132 A C -0.831 176.502 177.584 -0.418 0.000 1.165 132 A CA -0.427 51.527 52.037 -0.140 0.000 0.821 132 A CB 0.991 19.847 19.000 -0.239 0.000 1.102 132 A HN 0.878 nan 8.150 nan 0.000 0.500 133 L N 2.235 123.367 121.223 -0.152 0.000 2.565 133 L HA 0.352 4.735 4.340 0.073 0.000 0.261 133 L C -1.030 175.987 176.870 0.246 0.000 0.932 133 L CA -0.138 54.662 54.840 -0.066 0.000 0.878 133 L CB 1.874 43.811 42.059 -0.204 0.000 1.333 133 L HN 0.850 nan 8.230 nan 0.000 0.409 134 H N 3.502 122.745 119.070 0.289 0.000 2.685 134 H HA 0.592 5.192 4.556 0.073 0.000 0.307 134 H C -0.916 174.460 175.328 0.080 0.000 1.017 134 H CA -0.112 56.033 56.048 0.163 0.000 1.237 134 H CB 1.390 31.220 29.762 0.114 0.000 1.409 134 H HN 0.793 nan 8.280 nan 0.000 0.488 135 S N 3.709 119.244 115.700 -0.274 0.000 2.601 135 S HA 0.541 5.055 4.470 0.073 0.000 0.271 135 S C 0.349 174.677 174.600 -0.453 0.000 1.305 135 S CA -0.691 57.340 58.200 -0.283 0.000 1.022 135 S CB 1.567 64.648 63.200 -0.198 0.000 0.940 135 S HN 0.725 nan 8.310 nan 0.000 0.525 136 A N 3.342 125.988 122.820 -0.290 0.000 2.409 136 A HA 0.518 4.881 4.320 0.073 0.000 0.262 136 A C -1.024 176.408 177.584 -0.254 0.000 1.113 136 A CA -1.743 50.140 52.037 -0.255 0.000 0.790 136 A CB -0.238 18.679 19.000 -0.139 0.000 1.046 136 A HN 0.768 nan 8.150 nan 0.000 0.496 137 P HA -0.156 nan 4.420 nan 0.000 0.217 137 P C 1.483 178.712 177.300 -0.119 0.000 1.148 137 P CA 1.724 64.560 63.100 -0.439 0.000 0.828 137 P CB 0.090 31.344 31.700 -0.743 0.000 0.783 138 S N 0.281 115.938 115.700 -0.070 0.000 2.343 138 S HA -0.133 4.381 4.470 0.073 0.000 0.219 138 S C 1.155 175.731 174.600 -0.039 0.000 1.033 138 S CA 1.626 59.816 58.200 -0.017 0.000 1.014 138 S CB -0.945 62.239 63.200 -0.025 0.000 0.915 138 S HN 0.187 nan 8.310 nan 0.000 0.435 139 D N 0.890 121.243 120.400 -0.078 0.000 2.561 139 D HA 0.520 5.204 4.640 0.073 0.000 0.232 139 D C 1.248 177.474 176.300 -0.123 0.000 1.198 139 D CA 0.115 54.054 54.000 -0.102 0.000 0.826 139 D CB -0.117 40.609 40.800 -0.124 0.000 0.992 139 D HN 0.273 nan 8.370 nan 0.000 0.490 140 A N -0.321 122.437 122.820 -0.103 0.000 1.940 140 A HA -0.242 4.122 4.320 0.073 0.000 0.221 140 A C 2.218 179.736 177.584 -0.110 0.000 1.190 140 A CA 1.568 53.545 52.037 -0.101 0.000 0.647 140 A CB -0.477 18.497 19.000 -0.043 0.000 0.821 140 A HN 0.263 nan 8.150 nan 0.000 0.457 141 V N -0.707 119.132 119.914 -0.125 0.000 2.346 141 V HA -0.120 4.043 4.120 0.073 0.000 0.244 141 V C 3.032 179.044 176.094 -0.136 0.000 1.037 141 V CA 1.698 63.908 62.300 -0.150 0.000 1.029 141 V CB -1.272 30.453 31.823 -0.163 0.000 0.663 141 V HN 0.629 nan 8.190 nan 0.000 0.454 142 A N -0.073 122.659 122.820 -0.145 0.000 1.908 142 A HA -0.258 4.106 4.320 0.073 0.000 0.218 142 A C 2.162 179.585 177.584 -0.268 0.000 1.181 142 A CA 2.069 54.001 52.037 -0.175 0.000 0.627 142 A CB -0.443 18.457 19.000 -0.167 0.000 0.818 142 A HN 0.650 nan 8.150 nan 0.000 0.445 143 E N -0.605 119.414 120.200 -0.303 0.000 2.112 143 E HA -0.037 4.356 4.350 0.073 0.000 0.190 143 E C 1.857 178.318 176.600 -0.231 0.000 0.979 143 E CA 0.856 56.989 56.400 -0.445 0.000 0.814 143 E CB -0.205 29.332 29.700 -0.272 0.000 0.762 143 E HN 0.681 nan 8.360 nan 0.000 0.460 144 I N 1.720 122.196 120.570 -0.157 0.000 2.315 144 I HA -0.232 3.982 4.170 0.073 0.000 0.248 144 I C 2.296 178.413 176.117 0.000 0.000 1.117 144 I CA 0.716 61.973 61.300 -0.072 0.000 1.404 144 I CB -0.147 37.885 38.000 0.053 0.000 1.071 144 I HN 0.090 nan 8.210 nan 0.000 0.419 145 N N 0.568 119.245 118.700 -0.039 0.000 2.244 145 N HA -0.134 4.649 4.740 0.073 0.000 0.183 145 N C 1.714 177.232 175.510 0.012 0.000 1.016 145 N CA 1.415 54.456 53.050 -0.015 0.000 0.866 145 N CB 0.011 38.466 38.487 -0.053 0.000 0.980 145 N HN 0.085 nan 8.380 nan 0.000 0.430 146 S N -0.124 115.545 115.700 -0.052 0.000 2.522 146 S HA 0.139 4.653 4.470 0.073 0.000 0.227 146 S C 1.750 176.472 174.600 0.203 0.000 0.986 146 S CA -0.017 58.193 58.200 0.017 0.000 0.929 146 S CB -0.006 63.019 63.200 -0.292 0.000 0.769 146 S HN 0.315 nan 8.310 nan 0.000 0.529 147 L N 0.032 121.354 121.223 0.165 0.000 2.131 147 L HA -0.120 4.264 4.340 0.073 0.000 0.210 147 L C 2.217 179.156 176.870 0.115 0.000 1.092 147 L CA 1.293 56.196 54.840 0.105 0.000 0.759 147 L CB -0.544 41.518 42.059 0.006 0.000 0.903 147 L HN 0.362 nan 8.230 nan 0.000 0.435 148 Y N 1.172 121.481 120.300 0.016 0.000 2.207 148 Y HA -0.328 4.266 4.550 0.073 0.000 0.287 148 Y C 2.166 178.193 175.900 0.211 0.000 1.156 148 Y CA 1.893 60.062 58.100 0.116 0.000 1.182 148 Y CB -0.083 38.421 38.460 0.075 0.000 0.979 148 Y HN 0.258 nan 8.280 nan 0.000 0.521 149 D N -0.669 119.899 120.400 0.281 0.000 2.149 149 D HA -0.148 4.535 4.640 0.073 0.000 0.201 149 D C 2.410 178.747 176.300 0.061 0.000 0.972 149 D CA 1.419 55.540 54.000 0.202 0.000 0.835 149 D CB -0.457 40.510 40.800 0.279 0.000 0.966 149 D HN 0.323 nan 8.370 nan 0.000 0.476 150 V N 0.807 120.659 119.914 -0.104 0.000 2.287 150 V HA -0.291 3.872 4.120 0.073 0.000 0.248 150 V C 2.262 178.284 176.094 -0.119 0.000 1.053 150 V CA 1.556 63.618 62.300 -0.396 0.000 1.027 150 V CB -0.727 30.759 31.823 -0.562 0.000 0.646 150 V HN 0.186 nan 8.190 nan 0.000 0.447 151 Y N 0.328 120.560 120.300 -0.112 0.000 2.181 151 Y HA -0.223 4.370 4.550 0.072 0.000 0.288 151 Y C 2.211 178.040 175.900 -0.119 0.000 1.146 151 Y CA 1.739 59.803 58.100 -0.060 0.000 1.164 151 Y CB -0.212 38.294 38.460 0.077 0.000 0.982 151 Y HN 0.214 nan 8.280 nan 0.000 0.515 152 L N 0.618 121.769 121.223 -0.120 0.000 2.131 152 L HA -0.157 4.227 4.340 0.073 0.000 0.210 152 L C 1.790 178.554 176.870 -0.177 0.000 1.092 152 L CA 2.326 57.047 54.840 -0.198 0.000 0.759 152 L CB -0.971 41.014 42.059 -0.123 0.000 0.903 152 L HN 0.311 nan 8.230 nan 0.000 0.435 153 D N -1.522 118.822 120.400 -0.094 0.000 2.194 153 D HA -0.118 4.566 4.640 0.073 0.000 0.204 153 D C 2.142 178.320 176.300 -0.203 0.000 0.964 153 D CA 0.952 54.919 54.000 -0.054 0.000 0.846 153 D CB 0.174 41.079 40.800 0.176 0.000 0.962 153 D HN 0.191 nan 8.370 nan 0.000 0.490 154 V N 0.506 120.254 119.914 -0.277 0.000 2.490 154 V HA -0.239 3.924 4.120 0.073 0.000 0.250 154 V C 2.353 178.218 176.094 -0.382 0.000 1.061 154 V CA 1.671 63.724 62.300 -0.412 0.000 1.064 154 V CB -0.512 31.121 31.823 -0.317 0.000 0.670 154 V HN 0.292 nan 8.190 nan 0.000 0.461 155 Q N -0.763 118.785 119.800 -0.420 0.000 2.167 155 Q HA -0.237 4.146 4.340 0.073 0.000 0.202 155 Q C 2.266 178.010 176.000 -0.426 0.000 0.970 155 Q CA 1.310 56.862 55.803 -0.418 0.000 0.855 155 Q CB -0.126 28.343 28.738 -0.449 0.000 0.911 155 Q HN 0.564 nan 8.270 nan 0.000 0.438 156 Q N 0.119 119.749 119.800 -0.284 0.000 2.311 156 Q HA -0.005 4.378 4.340 0.073 0.000 0.203 156 Q C 1.295 177.262 176.000 -0.055 0.000 0.954 156 Q CA 0.950 56.657 55.803 -0.159 0.000 0.885 156 Q CB 0.380 29.054 28.738 -0.107 0.000 0.963 156 Q HN 0.185 nan 8.270 nan 0.000 0.471 157 K N -1.337 118.949 120.400 -0.191 0.000 2.102 157 K HA 0.035 4.398 4.320 0.073 0.000 0.208 157 K C 0.972 177.569 176.600 -0.004 0.000 1.027 157 K CA 0.695 56.813 56.287 -0.283 0.000 0.958 157 K CB 0.186 32.175 32.500 -0.850 0.000 0.819 157 K HN 0.218 nan 8.250 nan 0.000 0.453 158 W N 0.582 121.889 121.300 0.013 0.000 3.220 158 W HA 0.155 4.860 4.660 0.076 0.000 0.328 158 W C -0.304 176.288 176.519 0.121 0.000 1.205 158 W CA -0.104 57.252 57.345 0.018 0.000 1.773 158 W CB -0.612 28.825 29.460 -0.039 0.000 1.086 158 W HN 0.349 nan 8.180 nan 0.000 0.622 159 H N -0.138 118.972 119.070 0.067 0.000 2.626 159 H HA -0.183 4.416 4.556 0.072 0.000 0.317 159 H C -0.541 174.814 175.328 0.045 0.000 1.140 159 H CA 0.525 56.583 56.048 0.017 0.000 1.134 159 H CB -1.953 27.819 29.762 0.016 0.000 1.486 159 H HN -0.004 nan 8.280 nan 0.000 0.417 160 L N 0.736 122.038 121.223 0.133 0.000 2.324 160 L HA 0.384 4.768 4.340 0.073 0.000 0.274 160 L C 0.556 177.455 176.870 0.048 0.000 1.012 160 L CA -0.364 54.556 54.840 0.134 0.000 0.859 160 L CB 0.968 43.171 42.059 0.240 0.000 1.224 160 L HN 0.084 nan 8.230 nan 0.000 0.429 161 N N 1.187 119.913 118.700 0.044 0.000 2.459 161 N HA -0.029 4.755 4.740 0.073 0.000 0.181 161 N C -0.499 175.132 175.510 0.202 0.000 1.046 161 N CA 0.524 53.614 53.050 0.068 0.000 0.904 161 N CB -0.022 38.504 38.487 0.065 0.000 0.964 161 N HN 0.573 nan 8.380 nan 0.000 0.444 162 D N 0.857 121.363 120.400 0.175 0.000 2.336 162 D HA 0.212 4.896 4.640 0.073 0.000 0.249 162 D C -0.327 176.144 176.300 0.285 0.000 1.213 162 D CA 0.152 54.272 54.000 0.200 0.000 0.870 162 D CB 1.149 42.056 40.800 0.177 0.000 1.076 162 D HN -0.214 nan 8.370 nan 0.000 0.483 163 V N 2.896 122.992 119.914 0.303 0.000 2.851 163 V HA 0.322 4.486 4.120 0.073 0.000 0.307 163 V C -0.293 175.949 176.094 0.247 0.000 1.129 163 V CA -0.929 61.573 62.300 0.336 0.000 0.932 163 V CB 2.345 34.441 31.823 0.456 0.000 1.024 163 V HN 0.441 nan 8.190 nan 0.000 0.426 164 M N 5.639 125.391 119.600 0.254 0.000 2.101 164 M HA 0.664 5.188 4.480 0.073 0.000 0.340 164 M C -1.975 174.418 176.300 0.156 0.000 1.057 164 M CA -0.563 54.838 55.300 0.169 0.000 0.984 164 M CB 0.955 33.664 32.600 0.181 0.000 1.560 164 M HN 0.580 nan 8.290 nan 0.000 0.435 165 L N 7.834 129.116 121.223 0.099 0.000 2.283 165 L HA 0.563 4.947 4.340 0.073 0.000 0.281 165 L C -0.363 176.549 176.870 0.069 0.000 1.033 165 L CA -0.094 54.826 54.840 0.133 0.000 0.848 165 L CB 0.948 43.099 42.059 0.153 0.000 1.226 165 L HN 0.815 nan 8.230 nan 0.000 0.429 166 M N 1.068 120.730 119.600 0.104 0.000 2.619 166 M HA 1.063 5.587 4.480 0.073 0.000 0.297 166 M C -0.053 176.325 176.300 0.130 0.000 1.229 166 M CA -0.474 54.801 55.300 -0.042 0.000 0.860 166 M CB 2.744 35.324 32.600 -0.034 0.000 1.741 166 M HN 0.477 nan 8.290 nan 0.000 0.462 167 G N 0.758 109.570 108.800 0.020 0.000 2.369 167 G HA2 0.101 4.104 3.960 0.073 0.000 0.293 167 G HA3 0.101 4.104 3.960 0.073 0.000 0.293 167 G C -2.208 172.846 174.900 0.256 0.000 1.301 167 G CA -0.758 44.464 45.100 0.204 0.000 0.913 167 G HN 0.926 nan 8.290 nan 0.000 0.540 168 D N 0.112 120.675 120.400 0.272 0.000 2.455 168 D HA 0.398 5.082 4.640 0.073 0.000 0.234 168 D C 0.907 177.458 176.300 0.417 0.000 1.224 168 D CA -0.475 53.660 54.000 0.226 0.000 0.999 168 D CB -0.301 40.487 40.800 -0.021 0.000 1.072 168 D HN 0.184 nan 8.370 nan 0.000 0.514 169 F N 1.864 121.893 119.950 0.132 0.000 2.748 169 F HA 0.041 4.611 4.527 0.071 0.000 0.299 169 F C 1.183 177.043 175.800 0.100 0.000 1.154 169 F CA -0.139 57.940 58.000 0.131 0.000 1.446 169 F CB -0.748 38.384 39.000 0.220 0.000 1.112 169 F HN 0.344 nan 8.300 nan 0.000 0.584 170 N N 0.068 118.939 118.700 0.285 0.000 2.716 170 N HA -0.220 4.564 4.740 0.073 0.000 0.250 170 N C 0.314 176.048 175.510 0.374 0.000 1.033 170 N CA 0.851 53.968 53.050 0.113 0.000 0.727 170 N CB -1.258 37.019 38.487 -0.350 0.000 0.950 170 N HN 0.274 nan 8.380 nan 0.000 0.541 171 A N -0.204 122.945 122.820 0.548 0.000 3.282 171 A HA 0.442 4.806 4.320 0.073 0.000 0.287 171 A C 0.167 178.041 177.584 0.483 0.000 1.366 171 A CA -0.144 52.164 52.037 0.451 0.000 1.069 171 A CB 0.423 19.807 19.000 0.640 0.000 1.109 171 A HN 0.270 nan 8.150 nan 0.000 0.638 172 D N -1.810 118.878 120.400 0.480 0.000 2.725 172 D HA 0.466 5.149 4.640 0.073 0.000 0.292 172 D C 0.404 176.894 176.300 0.316 0.000 1.288 172 D CA 0.552 54.763 54.000 0.351 0.000 0.784 172 D CB 0.681 41.598 40.800 0.196 0.000 1.308 172 D HN 0.384 nan 8.370 nan 0.000 0.429 173 c N -0.527 118.171 118.600 0.164 0.000 0.168 173 c HA -0.253 4.360 4.570 0.073 0.000 0.017 173 c C 2.540 176.647 174.090 0.029 0.000 0.171 173 c CA 1.414 57.796 56.329 0.087 0.000 0.499 173 c CB -2.226 40.331 42.510 0.078 0.000 3.212 173 c HN 0.856 nan 8.230 nan 0.000 1.118 174 S N 0.740 116.378 115.700 -0.103 0.000 2.383 174 S HA -0.211 4.303 4.470 0.073 0.000 0.229 174 S C 1.210 175.674 174.600 -0.227 0.000 1.030 174 S CA 2.501 60.555 58.200 -0.244 0.000 1.002 174 S CB -0.643 62.298 63.200 -0.432 0.000 0.829 174 S HN 0.745 nan 8.310 nan 0.000 0.467 175 Y N 1.486 121.834 120.300 0.080 0.000 2.263 175 Y HA 0.309 4.904 4.550 0.074 0.000 0.292 175 Y C 0.954 176.824 175.900 -0.049 0.000 1.130 175 Y CA 0.040 58.151 58.100 0.019 0.000 1.179 175 Y CB -0.094 38.385 38.460 0.030 0.000 0.998 175 Y HN 0.126 nan 8.280 nan 0.000 0.532 176 V N 1.576 121.535 119.914 0.075 0.000 2.454 176 V HA 0.207 4.371 4.120 0.073 0.000 0.267 176 V C -0.047 175.947 176.094 -0.167 0.000 0.993 176 V CA -0.794 61.398 62.300 -0.181 0.000 0.836 176 V CB 0.573 32.160 31.823 -0.393 0.000 1.055 176 V HN 0.275 nan 8.190 nan 0.000 0.452 177 T N 0.334 114.815 114.554 -0.123 0.000 2.788 177 T HA 0.286 4.679 4.350 0.073 0.000 0.280 177 T C 1.511 176.222 174.700 0.018 0.000 0.984 177 T CA 0.225 62.315 62.100 -0.017 0.000 0.972 177 T CB 1.391 70.250 68.868 -0.014 0.000 1.039 177 T HN 0.342 nan 8.240 nan 0.000 0.530 178 S N 1.340 117.127 115.700 0.146 0.000 2.378 178 S HA -0.229 4.285 4.470 0.073 0.000 0.229 178 S C 2.395 177.112 174.600 0.196 0.000 1.052 178 S CA 2.099 60.444 58.200 0.242 0.000 1.084 178 S CB -1.065 62.211 63.200 0.126 0.000 0.950 178 S HN 0.990 nan 8.310 nan 0.000 0.440 179 S N 1.445 117.189 115.700 0.073 0.000 2.419 179 S HA -0.130 4.384 4.470 0.073 0.000 0.233 179 S C 1.651 176.256 174.600 0.008 0.000 1.016 179 S CA 0.909 59.132 58.200 0.040 0.000 0.974 179 S CB -0.485 62.721 63.200 0.010 0.000 0.786 179 S HN 0.578 nan 8.310 nan 0.000 0.492 180 Q N -0.416 119.339 119.800 -0.076 0.000 2.435 180 Q HA 0.081 4.465 4.340 0.073 0.000 0.207 180 Q C 1.178 177.059 176.000 -0.198 0.000 0.956 180 Q CA 0.795 56.495 55.803 -0.172 0.000 0.917 180 Q CB -0.241 28.335 28.738 -0.270 0.000 0.997 180 Q HN 0.792 nan 8.270 nan 0.000 0.497 181 W N 0.014 121.290 121.300 -0.040 0.000 2.595 181 W HA -0.058 4.645 4.660 0.072 0.000 0.257 181 W C 2.241 178.725 176.519 -0.057 0.000 1.267 181 W CA 0.503 57.808 57.345 -0.066 0.000 1.300 181 W CB 0.170 29.564 29.460 -0.110 0.000 1.120 181 W HN 0.030 nan 8.180 nan 0.000 0.618 182 S N 0.312 116.100 115.700 0.146 0.000 2.359 182 S HA -0.268 4.245 4.470 0.073 0.000 0.224 182 S C 2.016 176.643 174.600 0.045 0.000 1.035 182 S CA 2.006 60.252 58.200 0.078 0.000 1.018 182 S CB -1.021 62.206 63.200 0.044 0.000 0.876 182 S HN 0.391 nan 8.310 nan 0.000 0.448 183 S N 1.474 117.184 115.700 0.018 0.000 2.406 183 S HA 0.084 4.598 4.470 0.073 0.000 0.228 183 S C 0.778 175.374 174.600 -0.006 0.000 1.020 183 S CA 0.216 58.411 58.200 -0.008 0.000 0.965 183 S CB -0.796 62.386 63.200 -0.031 0.000 0.798 183 S HN 0.433 nan 8.310 nan 0.000 0.488 184 I N 2.927 123.512 120.570 0.026 0.000 2.680 184 I HA 0.086 4.300 4.170 0.073 0.000 0.286 184 I C 1.559 177.711 176.117 0.058 0.000 1.144 184 I CA -0.130 61.203 61.300 0.057 0.000 1.370 184 I CB 0.397 38.485 38.000 0.146 0.000 1.420 184 I HN 0.231 nan 8.210 nan 0.000 0.540 185 R N 3.717 124.200 120.500 -0.029 0.000 2.237 185 R HA -0.135 4.248 4.340 0.073 0.000 0.219 185 R C 1.899 178.198 176.300 -0.002 0.000 1.080 185 R CA 0.699 56.729 56.100 -0.117 0.000 0.995 185 R CB -0.061 29.964 30.300 -0.459 0.000 0.875 185 R HN 0.567 nan 8.270 nan 0.000 0.462 186 L N 0.666 121.905 121.223 0.027 0.000 2.027 186 L HA -0.133 4.250 4.340 0.073 0.000 0.206 186 L C 2.339 179.349 176.870 0.233 0.000 1.074 186 L CA 1.761 56.518 54.840 -0.139 0.000 0.745 186 L CB -0.178 41.871 42.059 -0.017 0.000 0.898 186 L HN -0.092 nan 8.230 nan 0.000 0.433 187 R N -0.979 119.734 120.500 0.356 0.000 2.093 187 R HA -0.068 4.316 4.340 0.073 0.000 0.224 187 R C 2.341 178.717 176.300 0.126 0.000 1.101 187 R CA 1.701 57.924 56.100 0.205 0.000 0.979 187 R CB -0.732 29.548 30.300 -0.033 0.000 0.877 187 R HN 0.619 nan 8.270 nan 0.000 0.441 188 T N -2.756 111.872 114.554 0.124 0.000 2.770 188 T HA 0.032 4.425 4.350 0.073 0.000 0.263 188 T C 1.181 175.959 174.700 0.129 0.000 1.039 188 T CA 0.735 62.888 62.100 0.088 0.000 1.142 188 T CB -0.427 68.474 68.868 0.055 0.000 0.868 188 T HN 0.089 nan 8.240 nan 0.000 0.435 189 S N 1.469 117.289 115.700 0.200 0.000 2.549 189 S HA 0.286 4.800 4.470 0.073 0.000 0.279 189 S C 1.483 176.261 174.600 0.298 0.000 1.321 189 S CA -0.083 58.271 58.200 0.257 0.000 1.054 189 S CB 0.685 64.112 63.200 0.378 0.000 0.899 189 S HN 0.644 nan 8.310 nan 0.000 0.497 190 S N 3.217 119.031 115.700 0.191 0.000 2.555 190 S HA -0.066 4.447 4.470 0.073 0.000 0.230 190 S C 1.548 176.208 174.600 0.101 0.000 0.978 190 S CA 0.955 59.239 58.200 0.141 0.000 0.934 190 S CB -0.612 62.638 63.200 0.084 0.000 0.766 190 S HN 0.764 nan 8.310 nan 0.000 0.533 191 T N 1.644 116.239 114.554 0.068 0.000 2.833 191 T HA 0.096 4.489 4.350 0.073 0.000 0.269 191 T C 0.155 174.614 174.700 -0.401 0.000 1.054 191 T CA 0.893 62.862 62.100 -0.217 0.000 1.135 191 T CB -0.414 68.188 68.868 -0.445 0.000 0.869 191 T HN 0.463 nan 8.240 nan 0.000 0.466 192 F N 0.783 120.744 119.950 0.018 0.000 2.432 192 F HA 0.540 5.110 4.527 0.072 0.000 0.329 192 F C 0.483 176.335 175.800 0.087 0.000 1.076 192 F CA -1.267 56.730 58.000 -0.005 0.000 1.018 192 F CB 1.162 40.177 39.000 0.026 0.000 1.201 192 F HN -0.177 nan 8.300 nan 0.000 0.489 193 Q N 2.137 122.063 119.800 0.211 0.000 2.414 193 Q HA 0.256 4.640 4.340 0.073 0.000 0.256 193 Q C -2.042 174.051 176.000 0.156 0.000 0.974 193 Q CA -0.654 55.261 55.803 0.186 0.000 0.723 193 Q CB 0.746 29.531 28.738 0.078 0.000 1.281 193 Q HN 0.658 nan 8.270 nan 0.000 0.470 194 W N 5.596 126.916 121.300 0.033 0.000 2.485 194 W HA 0.183 4.888 4.660 0.075 0.000 0.315 194 W C 0.712 177.219 176.519 -0.021 0.000 1.304 194 W CA -0.254 57.091 57.345 -0.000 0.000 1.345 194 W CB 0.334 29.772 29.460 -0.037 0.000 1.368 194 W HN 0.699 nan 8.180 nan 0.000 0.497 195 L N 3.536 124.825 121.223 0.110 0.000 1.993 195 L HA -0.061 4.323 4.340 0.073 0.000 0.206 195 L C 1.199 178.116 176.870 0.078 0.000 1.074 195 L CA 0.473 55.352 54.840 0.065 0.000 0.746 195 L CB -0.590 41.477 42.059 0.012 0.000 0.896 195 L HN 0.165 nan 8.230 nan 0.000 0.435 196 I N 2.653 123.268 120.570 0.076 0.000 2.664 196 I HA 0.041 4.254 4.170 0.073 0.000 0.284 196 I C -1.764 174.422 176.117 0.115 0.000 1.154 196 I CA -1.490 59.860 61.300 0.082 0.000 1.402 196 I CB -0.249 37.796 38.000 0.074 0.000 1.395 196 I HN 0.025 nan 8.210 nan 0.000 0.545 197 P HA 0.225 nan 4.420 nan 0.000 0.278 197 P C 0.072 177.376 177.300 0.006 0.000 1.266 197 P CA -0.377 62.736 63.100 0.021 0.000 0.807 197 P CB 1.211 32.909 31.700 -0.002 0.000 1.094 198 D N -0.491 119.874 120.400 -0.058 0.000 2.218 198 D HA -0.100 4.584 4.640 0.073 0.000 0.204 198 D C 1.881 178.170 176.300 -0.018 0.000 0.976 198 D CA 1.349 55.320 54.000 -0.049 0.000 0.853 198 D CB -0.545 40.182 40.800 -0.122 0.000 0.939 198 D HN 0.268 nan 8.370 nan 0.000 0.481 199 S N 0.677 116.362 115.700 -0.024 0.000 2.382 199 S HA -0.052 4.462 4.470 0.073 0.000 0.228 199 S C 1.281 175.878 174.600 -0.005 0.000 1.027 199 S CA 0.661 58.851 58.200 -0.017 0.000 0.991 199 S CB -0.282 62.905 63.200 -0.020 0.000 0.823 199 S HN 0.408 nan 8.310 nan 0.000 0.469 200 A N 2.108 124.933 122.820 0.009 0.000 2.555 200 A HA 0.184 4.548 4.320 0.073 0.000 0.233 200 A C 0.137 177.738 177.584 0.028 0.000 1.060 200 A CA 0.014 52.065 52.037 0.023 0.000 0.759 200 A CB 0.014 19.041 19.000 0.046 0.000 0.995 200 A HN 0.223 nan 8.150 nan 0.000 0.506 201 D N 1.352 121.776 120.400 0.041 0.000 2.464 201 D HA 0.303 4.987 4.640 0.073 0.000 0.243 201 D C 0.525 176.935 176.300 0.183 0.000 1.104 201 D CA 0.127 54.168 54.000 0.069 0.000 0.883 201 D CB 0.432 41.266 40.800 0.056 0.000 1.050 201 D HN 0.460 nan 8.370 nan 0.000 0.524 202 T N 0.370 115.049 114.554 0.207 0.000 3.268 202 T HA 0.290 4.683 4.350 0.073 0.000 0.244 202 T C 0.195 175.106 174.700 0.352 0.000 0.915 202 T CA -0.556 61.761 62.100 0.362 0.000 0.935 202 T CB -0.592 68.478 68.868 0.336 0.000 1.110 202 T HN 0.290 nan 8.240 nan 0.000 0.573 203 T N -1.983 112.700 114.554 0.214 0.000 2.937 203 T HA 0.710 5.104 4.350 0.073 0.000 0.297 203 T C 1.212 175.680 174.700 -0.386 0.000 0.991 203 T CA -0.380 61.679 62.100 -0.069 0.000 0.990 203 T CB 1.590 70.453 68.868 -0.008 0.000 0.991 203 T HN 0.107 nan 8.240 nan 0.000 0.440 204 A N 3.097 125.463 122.820 -0.758 0.000 2.070 204 A HA 0.173 4.537 4.320 0.073 0.000 0.220 204 A C 1.619 179.017 177.584 -0.310 0.000 1.159 204 A CA 1.284 52.797 52.037 -0.873 0.000 0.656 204 A CB -1.181 17.470 19.000 -0.581 0.000 0.800 204 A HN 1.147 nan 8.150 nan 0.000 0.453 205 T N -2.566 111.876 114.554 -0.186 0.000 2.754 205 T HA 0.295 4.689 4.350 0.073 0.000 0.286 205 T C 1.317 175.994 174.700 -0.039 0.000 0.997 205 T CA 0.249 62.302 62.100 -0.079 0.000 0.982 205 T CB 0.864 69.704 68.868 -0.046 0.000 1.027 205 T HN 0.555 nan 8.240 nan 0.000 0.529 206 S N -0.405 115.285 115.700 -0.016 0.000 2.447 206 S HA -0.022 4.492 4.470 0.073 0.000 0.233 206 S C 1.246 175.847 174.600 0.002 0.000 1.006 206 S CA 0.522 58.720 58.200 -0.003 0.000 0.957 206 S CB -1.475 61.723 63.200 -0.003 0.000 0.773 206 S HN 1.141 nan 8.310 nan 0.000 0.507 207 T N 0.956 115.512 114.554 0.003 0.000 2.855 207 T HA 0.132 4.526 4.350 0.073 0.000 0.314 207 T C -0.204 174.493 174.700 -0.006 0.000 1.077 207 T CA -0.560 61.543 62.100 0.005 0.000 1.095 207 T CB 0.150 69.033 68.868 0.025 0.000 0.987 207 T HN 0.452 nan 8.240 nan 0.000 0.546 208 N N 0.909 119.596 118.700 -0.022 0.000 2.706 208 N HA 0.442 5.225 4.740 0.073 0.000 0.240 208 N C -1.621 173.833 175.510 -0.093 0.000 1.039 208 N CA -0.851 52.178 53.050 -0.035 0.000 0.888 208 N CB 0.228 38.703 38.487 -0.021 0.000 1.128 208 N HN 0.620 nan 8.380 nan 0.000 0.512 209 c N 2.271 120.767 118.600 -0.174 0.000 2.609 209 c HA 0.582 5.195 4.570 0.073 0.000 0.313 209 c C 0.501 174.412 174.090 -0.298 0.000 1.175 209 c CA -0.720 55.375 56.329 -0.391 0.000 1.434 209 c CB 1.000 42.891 42.510 -1.031 0.000 2.005 209 c HN 0.748 nan 8.230 nan 0.000 0.471 210 A N 2.350 125.080 122.820 -0.151 0.000 3.126 210 A HA 0.431 4.795 4.320 0.073 0.000 0.268 210 A C 0.289 177.969 177.584 0.160 0.000 1.605 210 A CA 0.002 52.061 52.037 0.037 0.000 1.305 210 A CB -0.400 18.652 19.000 0.086 0.000 1.160 210 A HN 0.888 nan 8.150 nan 0.000 0.609 211 Y N 0.371 120.838 120.300 0.277 0.000 2.184 211 Y HA -0.049 4.545 4.550 0.072 0.000 0.290 211 Y C 0.500 176.548 175.900 0.247 0.000 1.129 211 Y CA 0.295 58.577 58.100 0.303 0.000 1.144 211 Y CB -0.449 38.237 38.460 0.378 0.000 0.995 211 Y HN 0.470 nan 8.280 nan 0.000 0.513 212 D N 1.278 121.902 120.400 0.373 0.000 2.383 212 D HA 0.199 4.883 4.640 0.073 0.000 0.252 212 D C 0.127 176.477 176.300 0.084 0.000 1.166 212 D CA 0.245 54.364 54.000 0.197 0.000 0.879 212 D CB 0.588 41.514 40.800 0.209 0.000 1.164 212 D HN -0.056 nan 8.370 nan 0.000 0.462 213 R N 2.169 122.581 120.500 -0.147 0.000 2.888 213 R HA 0.656 5.040 4.340 0.073 0.000 0.266 213 R C -0.537 175.517 176.300 -0.410 0.000 1.020 213 R CA -0.871 55.054 56.100 -0.291 0.000 0.963 213 R CB 1.682 31.670 30.300 -0.519 0.000 1.197 213 R HN 0.439 nan 8.270 nan 0.000 0.481 214 I N 1.602 121.990 120.570 -0.304 0.000 2.649 214 I HA 0.171 4.384 4.170 0.073 0.000 0.275 214 I C -0.377 175.583 176.117 -0.262 0.000 1.153 214 I CA -0.626 60.527 61.300 -0.245 0.000 1.069 214 I CB 1.789 39.724 38.000 -0.109 0.000 1.227 214 I HN 0.055 nan 8.210 nan 0.000 0.505 215 V N 5.371 125.045 119.914 -0.399 0.000 2.834 215 V HA 0.492 4.655 4.120 0.073 0.000 0.301 215 V C 0.176 176.178 176.094 -0.153 0.000 1.066 215 V CA -0.522 61.528 62.300 -0.418 0.000 1.052 215 V CB 1.845 33.281 31.823 -0.645 0.000 1.021 215 V HN 0.475 nan 8.190 nan 0.000 0.480 216 V N 0.538 120.400 119.914 -0.086 0.000 2.733 216 V HA 1.005 5.169 4.120 0.073 0.000 0.306 216 V C -0.374 175.690 176.094 -0.051 0.000 1.084 216 V CA -0.544 61.738 62.300 -0.029 0.000 0.905 216 V CB 1.240 33.044 31.823 -0.031 0.000 1.010 216 V HN 1.178 nan 8.190 nan 0.000 0.424 217 A N 2.692 125.460 122.820 -0.086 0.000 2.387 217 A HA 1.084 5.448 4.320 0.073 0.000 0.303 217 A C 0.458 177.996 177.584 -0.076 0.000 1.145 217 A CA -0.514 51.374 52.037 -0.248 0.000 0.801 217 A CB 1.282 19.861 19.000 -0.701 0.000 1.342 217 A HN 2.957 nan 8.150 nan 0.000 0.440 218 G N -0.441 108.311 108.800 -0.080 0.000 2.999 218 G HA2 0.135 4.139 3.960 0.073 0.000 0.686 218 G HA3 0.135 4.139 3.960 0.073 0.000 0.686 218 G C 0.655 175.549 174.900 -0.011 0.000 1.057 218 G CA 0.494 45.598 45.100 0.006 0.000 0.784 218 G HN 1.811 nan 8.290 nan 0.000 0.575 219 S N 1.211 116.907 115.700 -0.007 0.000 2.359 219 S HA -0.145 4.369 4.470 0.073 0.000 0.224 219 S C 2.576 177.170 174.600 -0.011 0.000 1.035 219 S CA 2.240 60.433 58.200 -0.010 0.000 1.018 219 S CB -0.246 62.951 63.200 -0.004 0.000 0.876 219 S HN 1.348 nan 8.310 nan 0.000 0.448 220 L N 1.493 122.713 121.223 -0.004 0.000 2.017 220 L HA 0.041 4.424 4.340 0.073 0.000 0.208 220 L C 2.284 179.135 176.870 -0.033 0.000 1.073 220 L CA 1.645 56.477 54.840 -0.013 0.000 0.745 220 L CB -0.664 41.395 42.059 -0.000 0.000 0.894 220 L HN 0.439 nan 8.230 nan 0.000 0.432 221 L N -1.112 120.095 121.223 -0.027 0.000 1.994 221 L HA -0.303 4.081 4.340 0.073 0.000 0.208 221 L C 2.609 179.438 176.870 -0.067 0.000 1.071 221 L CA 1.598 56.400 54.840 -0.063 0.000 0.745 221 L CB -0.249 41.798 42.059 -0.021 0.000 0.892 221 L HN 0.412 nan 8.230 nan 0.000 0.431 222 Q N -0.583 119.192 119.800 -0.042 0.000 2.152 222 Q HA -0.235 4.149 4.340 0.073 0.000 0.206 222 Q C 2.235 178.213 176.000 -0.037 0.000 0.985 222 Q CA 2.202 57.983 55.803 -0.036 0.000 0.863 222 Q CB -0.202 28.521 28.738 -0.025 0.000 0.904 222 Q HN 0.690 nan 8.270 nan 0.000 0.422 223 S N -0.517 115.161 115.700 -0.037 0.000 2.428 223 S HA -0.039 4.474 4.470 0.073 0.000 0.230 223 S C 1.984 176.556 174.600 -0.047 0.000 1.014 223 S CA 0.985 59.164 58.200 -0.035 0.000 0.957 223 S CB -0.070 63.113 63.200 -0.029 0.000 0.784 223 S HN 0.139 nan 8.310 nan 0.000 0.499 224 S N 1.296 116.955 115.700 -0.069 0.000 2.423 224 S HA 0.094 4.608 4.470 0.073 0.000 0.231 224 S C 0.791 175.341 174.600 -0.084 0.000 1.014 224 S CA 0.431 58.577 58.200 -0.090 0.000 0.965 224 S CB -0.483 62.629 63.200 -0.146 0.000 0.785 224 S HN 0.436 nan 8.310 nan 0.000 0.495 225 V N 2.809 122.679 119.914 -0.074 0.000 2.655 225 V HA 0.091 4.255 4.120 0.073 0.000 0.300 225 V C 0.283 176.354 176.094 -0.038 0.000 1.044 225 V CA -0.310 61.955 62.300 -0.058 0.000 1.095 225 V CB 0.917 32.712 31.823 -0.047 0.000 0.952 225 V HN 0.083 nan 8.190 nan 0.000 0.485 226 V N 7.838 127.734 119.914 -0.030 0.000 2.432 226 V HA 0.245 4.409 4.120 0.073 0.000 0.271 226 V C -1.725 174.362 176.094 -0.011 0.000 1.046 226 V CA -1.389 60.900 62.300 -0.018 0.000 0.945 226 V CB 1.176 32.991 31.823 -0.013 0.000 0.992 226 V HN 0.812 nan 8.190 nan 0.000 0.471 227 P HA 0.216 nan 4.420 nan 0.000 0.272 227 P C 0.826 178.126 177.300 0.000 0.000 1.223 227 P CA 0.709 63.807 63.100 -0.004 0.000 0.784 227 P CB 0.983 32.681 31.700 -0.004 0.000 0.923 228 G N 1.435 110.237 108.800 0.003 0.000 2.155 228 G HA2 -0.307 3.697 3.960 0.073 0.000 0.257 228 G HA3 -0.307 3.697 3.960 0.073 0.000 0.257 228 G C 0.840 175.747 174.900 0.011 0.000 0.983 228 G CA 0.684 45.788 45.100 0.005 0.000 0.676 228 G HN 0.728 nan 8.290 nan 0.000 0.528 229 S N -1.107 114.601 115.700 0.013 0.000 2.527 229 S HA 0.614 5.128 4.470 0.073 0.000 0.227 229 S C 1.493 176.111 174.600 0.030 0.000 1.059 229 S CA 1.286 59.499 58.200 0.023 0.000 0.919 229 S CB 0.265 63.475 63.200 0.017 0.000 0.805 229 S HN 1.825 nan 8.310 nan 0.000 0.500 230 A N 1.931 124.762 122.820 0.019 0.000 2.541 230 A HA 0.731 5.095 4.320 0.073 0.000 0.293 230 A C 0.372 177.973 177.584 0.029 0.000 1.307 230 A CA 0.279 52.327 52.037 0.020 0.000 0.978 230 A CB -1.234 17.772 19.000 0.010 0.000 1.111 230 A HN 1.225 nan 8.150 nan 0.000 0.535 231 A N 4.015 126.860 122.820 0.042 0.000 2.586 231 A HA 0.827 5.191 4.320 0.073 0.000 0.290 231 A C -3.189 174.439 177.584 0.073 0.000 1.086 231 A CA -1.270 50.795 52.037 0.046 0.000 0.665 231 A CB 0.489 19.508 19.000 0.031 0.000 1.279 231 A HN 0.429 nan 8.150 nan 0.000 0.423 232 P HA 0.469 nan 4.420 nan 0.000 0.296 232 P C -0.832 176.550 177.300 0.137 0.000 1.295 232 P CA 0.097 63.258 63.100 0.102 0.000 0.754 232 P CB 0.249 31.974 31.700 0.043 0.000 1.311 233 F N -0.071 119.823 119.950 -0.093 0.000 3.034 233 F HA 0.239 4.812 4.527 0.077 0.000 0.371 233 F C -0.876 174.726 175.800 -0.330 0.000 1.233 233 F CA -0.924 57.011 58.000 -0.108 0.000 1.134 233 F CB 0.367 39.426 39.000 0.098 0.000 1.495 233 F HN 0.021 nan 8.300 nan 0.000 0.563 234 D N 5.612 125.417 120.400 -0.991 0.000 2.441 234 D HA 0.014 4.698 4.640 0.073 0.000 0.243 234 D C 1.113 176.795 176.300 -1.030 0.000 1.257 234 D CA -0.105 53.181 54.000 -1.191 0.000 1.027 234 D CB -0.156 40.126 40.800 -0.863 0.000 1.084 234 D HN 0.418 nan 8.370 nan 0.000 0.514 235 F N 1.618 121.180 119.950 -0.646 0.000 2.451 235 F HA -0.022 4.550 4.527 0.076 0.000 0.299 235 F C 2.036 177.643 175.800 -0.322 0.000 1.101 235 F CA 0.230 57.846 58.000 -0.640 0.000 1.436 235 F CB -0.684 38.292 39.000 -0.041 0.000 1.074 235 F HN 0.321 nan 8.300 nan 0.000 0.553 236 Q N 1.292 120.945 119.800 -0.244 0.000 2.016 236 Q HA -0.093 4.290 4.340 0.073 0.000 0.200 236 Q C 2.371 178.302 176.000 -0.114 0.000 0.978 236 Q CA 1.699 57.462 55.803 -0.066 0.000 0.833 236 Q CB -0.335 28.353 28.738 -0.083 0.000 0.895 236 Q HN 0.491 nan 8.270 nan 0.000 0.427 237 A N 0.276 122.965 122.820 -0.218 0.000 2.016 237 A HA 0.064 4.428 4.320 0.073 0.000 0.217 237 A C 2.153 179.602 177.584 -0.225 0.000 1.162 237 A CA 1.192 53.115 52.037 -0.191 0.000 0.662 237 A CB -0.640 18.236 19.000 -0.208 0.000 0.812 237 A HN 0.529 nan 8.150 nan 0.000 0.450 238 A N -0.705 121.871 122.820 -0.406 0.000 1.845 238 A HA -0.058 4.306 4.320 0.073 0.000 0.215 238 A C 1.853 179.283 177.584 -0.257 0.000 1.195 238 A CA 1.598 53.346 52.037 -0.482 0.000 0.616 238 A CB -0.750 17.664 19.000 -0.976 0.000 0.832 238 A HN 0.573 nan 8.150 nan 0.000 0.443 239 Y N -0.677 119.649 120.300 0.044 0.000 2.466 239 Y HA 0.401 4.994 4.550 0.072 0.000 0.272 239 Y C 1.620 177.552 175.900 0.053 0.000 1.169 239 Y CA -0.515 57.642 58.100 0.095 0.000 1.285 239 Y CB -0.688 37.870 38.460 0.163 0.000 1.078 239 Y HN 0.461 nan 8.280 nan 0.000 0.523 240 G N 1.218 110.078 108.800 0.100 0.000 2.326 240 G HA2 -0.258 3.745 3.960 0.073 0.000 0.286 240 G HA3 -0.258 3.745 3.960 0.073 0.000 0.286 240 G C -0.309 174.628 174.900 0.061 0.000 1.096 240 G CA -0.098 45.038 45.100 0.060 0.000 1.003 240 G HN 0.287 nan 8.290 nan 0.000 0.503 241 L N 0.497 121.752 121.223 0.052 0.000 2.379 241 L HA 0.635 5.019 4.340 0.073 0.000 0.269 241 L C 1.424 178.308 176.870 0.022 0.000 1.084 241 L CA -0.419 54.440 54.840 0.032 0.000 0.802 241 L CB 1.356 43.441 42.059 0.044 0.000 1.175 241 L HN 0.481 nan 8.230 nan 0.000 0.448 242 S N 0.086 115.797 115.700 0.018 0.000 2.634 242 S HA 0.185 4.698 4.470 0.073 0.000 0.261 242 S C 0.787 175.399 174.600 0.020 0.000 1.271 242 S CA -0.764 57.446 58.200 0.017 0.000 0.985 242 S CB 0.837 64.047 63.200 0.017 0.000 0.968 242 S HN 0.587 nan 8.310 nan 0.000 0.568 243 N N 1.446 120.155 118.700 0.015 0.000 2.084 243 N HA -0.117 4.667 4.740 0.073 0.000 0.190 243 N C 1.506 177.030 175.510 0.024 0.000 1.030 243 N CA 1.759 54.818 53.050 0.015 0.000 0.849 243 N CB -0.632 37.860 38.487 0.008 0.000 1.012 243 N HN 0.705 nan 8.380 nan 0.000 0.423 244 E N 0.464 120.678 120.200 0.023 0.000 2.107 244 E HA -0.079 4.314 4.350 0.073 0.000 0.191 244 E C 1.814 178.436 176.600 0.037 0.000 0.982 244 E CA 0.438 56.854 56.400 0.027 0.000 0.809 244 E CB -0.313 29.401 29.700 0.022 0.000 0.756 244 E HN 0.239 nan 8.360 nan 0.000 0.459 245 M N 1.082 120.701 119.600 0.032 0.000 2.080 245 M HA -0.063 4.460 4.480 0.073 0.000 0.260 245 M C 2.025 178.360 176.300 0.059 0.000 1.068 245 M CA 1.993 57.308 55.300 0.026 0.000 1.109 245 M CB -0.628 31.971 32.600 -0.002 0.000 1.342 245 M HN 0.094 nan 8.290 nan 0.000 0.405 246 A N -0.342 122.538 122.820 0.099 0.000 1.873 246 A HA -0.053 4.311 4.320 0.073 0.000 0.215 246 A C 1.986 179.712 177.584 0.236 0.000 1.186 246 A CA 1.611 53.787 52.037 0.231 0.000 0.616 246 A CB -0.979 18.121 19.000 0.167 0.000 0.823 246 A HN 0.516 nan 8.150 nan 0.000 0.442 247 L N -0.252 121.041 121.223 0.116 0.000 2.141 247 L HA -0.059 4.325 4.340 0.073 0.000 0.209 247 L C 2.912 179.834 176.870 0.088 0.000 1.094 247 L CA 1.582 56.471 54.840 0.083 0.000 0.763 247 L CB -0.902 41.178 42.059 0.035 0.000 0.908 247 L HN 0.390 nan 8.230 nan 0.000 0.437 248 A N -0.387 122.481 122.820 0.080 0.000 1.978 248 A HA -0.181 4.183 4.320 0.073 0.000 0.220 248 A C 2.190 179.824 177.584 0.082 0.000 1.170 248 A CA 1.502 53.580 52.037 0.067 0.000 0.636 248 A CB -0.517 18.515 19.000 0.054 0.000 0.810 248 A HN 0.274 nan 8.150 nan 0.000 0.448 249 I N -1.532 119.104 120.570 0.111 0.000 2.141 249 I HA 0.009 4.222 4.170 0.073 0.000 0.236 249 I C 1.292 177.488 176.117 0.132 0.000 1.071 249 I CA 1.579 62.948 61.300 0.115 0.000 1.345 249 I CB -1.174 36.870 38.000 0.073 0.000 1.066 249 I HN 0.382 nan 8.210 nan 0.000 0.406 250 S N -0.584 115.227 115.700 0.185 0.000 2.615 250 S HA 0.217 4.730 4.470 0.073 0.000 0.268 250 S C -0.403 174.285 174.600 0.146 0.000 1.146 250 S CA -0.246 58.040 58.200 0.143 0.000 0.818 250 S CB 1.327 64.580 63.200 0.087 0.000 1.111 250 S HN 0.366 nan 8.310 nan 0.000 0.465 251 D N 0.099 120.527 120.400 0.046 0.000 2.366 251 D HA 0.129 4.812 4.640 0.073 0.000 0.205 251 D C 0.217 176.397 176.300 -0.200 0.000 1.022 251 D CA 0.609 54.558 54.000 -0.084 0.000 0.868 251 D CB -0.253 40.472 40.800 -0.125 0.000 0.953 251 D HN 0.504 nan 8.370 nan 0.000 0.514 252 H N -0.274 118.818 119.070 0.035 0.000 2.479 252 H HA 0.246 4.845 4.556 0.073 0.000 0.335 252 H C -0.474 175.012 175.328 0.264 0.000 1.142 252 H CA -0.496 55.609 56.048 0.095 0.000 1.234 252 H CB 0.970 30.796 29.762 0.106 0.000 1.503 252 H HN -0.060 nan 8.280 nan 0.000 0.510 253 Y N 1.758 122.347 120.300 0.482 0.000 2.326 253 Y HA 0.177 4.770 4.550 0.071 0.000 0.324 253 Y C -1.784 174.484 175.900 0.613 0.000 1.291 253 Y CA -2.464 55.948 58.100 0.519 0.000 1.348 253 Y CB 0.349 38.938 38.460 0.215 0.000 1.294 253 Y HN 0.437 nan 8.280 nan 0.000 0.525 254 P HA 0.167 nan 4.420 nan 0.000 0.297 254 P C -1.117 176.353 177.300 0.283 0.000 1.342 254 P CA -0.535 62.870 63.100 0.508 0.000 0.801 254 P CB 0.685 32.484 31.700 0.165 0.000 0.920 255 V N 2.060 122.092 119.914 0.196 0.000 2.397 255 V HA 0.277 4.440 4.120 0.073 0.000 0.262 255 V C 0.445 176.534 176.094 -0.009 0.000 1.047 255 V CA -0.403 61.957 62.300 0.101 0.000 1.003 255 V CB -0.587 31.282 31.823 0.077 0.000 1.037 255 V HN 0.593 nan 8.190 nan 0.000 0.480 256 E N 4.494 124.690 120.200 -0.005 0.000 2.267 256 E HA 0.854 5.248 4.350 0.073 0.000 0.258 256 E C -0.928 175.671 176.600 -0.003 0.000 1.074 256 E CA -1.069 55.288 56.400 -0.072 0.000 0.915 256 E CB 2.401 32.122 29.700 0.035 0.000 1.186 256 E HN 0.675 nan 8.360 nan 0.000 0.439 257 V N 0.105 120.023 119.914 0.006 0.000 3.036 257 V HA 0.309 4.473 4.120 0.073 0.000 0.288 257 V C -1.706 174.401 176.094 0.022 0.000 1.407 257 V CA -0.379 61.928 62.300 0.011 0.000 0.983 257 V CB 2.485 34.299 31.823 -0.016 0.000 1.128 257 V HN 0.885 nan 8.190 nan 0.000 0.439 258 T N 7.416 121.979 114.554 0.015 0.000 2.770 258 T HA 0.628 5.021 4.350 0.073 0.000 0.283 258 T C -0.348 174.336 174.700 -0.026 0.000 0.988 258 T CA -0.187 61.918 62.100 0.008 0.000 0.957 258 T CB 0.948 69.826 68.868 0.017 0.000 0.930 258 T HN 0.566 nan 8.240 nan 0.000 0.443 259 L N 2.385 123.578 121.223 -0.050 0.000 2.375 259 L HA 0.839 5.223 4.340 0.073 0.000 0.268 259 L C 0.637 177.463 176.870 -0.072 0.000 1.058 259 L CA -0.411 54.375 54.840 -0.091 0.000 0.803 259 L CB 1.982 43.937 42.059 -0.173 0.000 1.212 259 L HN 0.636 nan 8.230 nan 0.000 0.451 260 T N 0.000 114.506 114.554 -0.079 0.000 3.816 260 T HA 0.000 4.394 4.350 0.073 0.000 0.228 260 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 260 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658