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 3ffc_1_I DATA FIRST_RESID 3 DATA SEQUENCE KITQTQPGMF VQEKEAVTLD cTYDTSDPSY GXXXXXLFWY KQPSSGEMIF DATA SEQUENCE VIYQGSYDQG XXXNATEGRY SLNFQKARKS ANLVISASQL GDSAMYFcAM DATA SEQUENCE REDTGNQFYF GTGTSLTVIP NIQNPDPAVY QLRDSKSSDK SVcLFTDFDS DATA SEQUENCE QTNVSQSKDS DVYITDKCVL DMRSMDFKSN SAVAWSNKSD FAcANAFNNS DATA SEQUENCE IIPEDTFFPS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.564 176.600 -0.060 0.000 0.988 3 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 3 K CB 0.000 32.422 32.500 -0.129 0.000 1.064 4 I N 3.255 123.825 120.570 0.000 0.000 2.441 4 I HA 0.428 4.598 4.170 0.000 0.000 0.295 4 I C -0.404 175.735 176.117 0.038 0.000 0.994 4 I CA -0.640 60.680 61.300 0.034 0.000 1.144 4 I CB 2.143 40.162 38.000 0.031 0.000 1.314 4 I HN 0.622 nan 8.210 nan 0.000 0.445 5 T N 5.943 120.519 114.554 0.036 0.000 2.934 5 T HA 0.289 4.639 4.350 0.000 0.000 0.328 5 T C -0.180 174.555 174.700 0.057 0.000 1.068 5 T CA -0.645 61.478 62.100 0.039 0.000 1.018 5 T CB 0.574 69.451 68.868 0.016 0.000 1.009 5 T HN 0.514 nan 8.240 nan 0.000 0.471 6 Q N 2.142 121.986 119.800 0.074 0.000 2.431 6 Q HA 0.475 4.815 4.340 0.000 0.000 0.249 6 Q C 0.372 176.420 176.000 0.080 0.000 1.025 6 Q CA -0.890 54.973 55.803 0.100 0.000 0.835 6 Q CB 0.497 29.317 28.738 0.137 0.000 1.207 6 Q HN 0.611 nan 8.270 nan 0.000 0.490 7 T N 0.093 114.687 114.554 0.067 0.000 2.900 7 T HA 0.240 4.590 4.350 0.000 0.000 0.326 7 T C -0.120 174.611 174.700 0.051 0.000 1.145 7 T CA -0.431 61.700 62.100 0.051 0.000 0.963 7 T CB 0.311 69.202 68.868 0.039 0.000 1.512 7 T HN 0.707 nan 8.240 nan 0.000 0.552 8 Q N -0.052 119.772 119.800 0.040 0.000 3.097 8 Q HA -0.097 4.243 4.340 0.000 0.000 0.068 8 Q C -2.378 173.638 176.000 0.027 0.000 1.636 8 Q CA -0.045 55.778 55.803 0.033 0.000 0.314 8 Q CB -0.977 27.778 28.738 0.029 0.000 0.590 8 Q HN 0.571 nan 8.270 nan 0.000 0.321 9 P HA -0.063 nan 4.420 nan 0.000 0.213 9 P C 0.547 177.841 177.300 -0.011 0.000 1.170 9 P CA 1.687 64.799 63.100 0.020 0.000 0.889 9 P CB 0.209 31.930 31.700 0.034 0.000 0.782 10 G N -1.832 106.944 108.800 -0.039 0.000 3.015 10 G HA2 0.769 4.729 3.960 0.000 0.000 0.281 10 G HA3 0.769 4.729 3.960 0.000 0.000 0.281 10 G C -1.450 173.344 174.900 -0.177 0.000 1.386 10 G CA -0.452 44.563 45.100 -0.141 0.000 0.959 10 G HN -0.083 nan 8.290 nan 0.000 0.522 11 M N -0.208 119.185 119.600 -0.344 0.000 2.413 11 M HA 0.420 4.900 4.480 0.000 0.000 0.287 11 M C -1.916 174.121 176.300 -0.439 0.000 1.186 11 M CA -0.290 54.852 55.300 -0.262 0.000 0.927 11 M CB 2.724 35.258 32.600 -0.109 0.000 1.715 11 M HN 0.438 nan 8.290 nan 0.000 0.478 12 F N 1.208 121.168 119.950 0.016 0.000 2.538 12 F HA 0.864 5.391 4.527 0.000 0.000 0.325 12 F C -0.141 175.658 175.800 -0.001 0.000 1.066 12 F CA -0.845 57.164 58.000 0.015 0.000 0.946 12 F CB 1.906 40.918 39.000 0.020 0.000 1.199 12 F HN 0.248 nan 8.300 nan 0.000 0.473 13 V N 1.859 121.884 119.914 0.184 0.000 3.120 13 V HA 0.342 4.462 4.120 0.000 0.000 0.303 13 V C -1.171 174.967 176.094 0.073 0.000 1.238 13 V CA -0.678 61.675 62.300 0.089 0.000 1.008 13 V CB 2.351 34.189 31.823 0.025 0.000 1.064 13 V HN 0.629 nan 8.190 nan 0.000 0.434 14 Q N 2.127 121.950 119.800 0.038 0.000 2.394 14 Q HA 0.290 4.630 4.340 0.000 0.000 0.248 14 Q C 0.022 176.024 176.000 0.004 0.000 0.992 14 Q CA 0.073 55.886 55.803 0.017 0.000 0.888 14 Q CB 0.952 29.691 28.738 0.001 0.000 1.257 14 Q HN 0.787 nan 8.270 nan 0.000 0.462 15 E N 0.875 121.072 120.200 -0.006 0.000 2.418 15 E HA -0.102 4.249 4.350 0.000 0.000 0.261 15 E C -0.091 176.495 176.600 -0.024 0.000 1.070 15 E CA 0.291 56.682 56.400 -0.016 0.000 0.931 15 E CB 0.384 30.069 29.700 -0.025 0.000 0.954 15 E HN 0.479 nan 8.360 nan 0.000 0.439 16 K N 0.123 120.506 120.400 -0.029 0.000 3.548 16 K HA -0.280 4.041 4.320 0.000 0.000 0.310 16 K C -0.016 176.562 176.600 -0.036 0.000 1.282 16 K CA 1.595 57.861 56.287 -0.035 0.000 1.008 16 K CB -0.723 31.757 32.500 -0.032 0.000 1.265 16 K HN 0.492 nan 8.250 nan 0.000 0.430 17 E N -0.233 119.948 120.200 -0.032 0.000 2.385 17 E HA 0.593 4.943 4.350 0.000 0.000 0.254 17 E C -0.474 176.099 176.600 -0.046 0.000 1.228 17 E CA 0.284 56.664 56.400 -0.033 0.000 0.956 17 E CB 0.863 30.550 29.700 -0.022 0.000 1.116 17 E HN 0.295 nan 8.360 nan 0.000 0.507 18 A N 0.517 123.308 122.820 -0.049 0.000 2.337 18 A HA 0.633 4.953 4.320 0.000 0.000 0.329 18 A C -1.142 176.401 177.584 -0.070 0.000 1.146 18 A CA -0.686 51.311 52.037 -0.067 0.000 0.800 18 A CB 0.936 19.896 19.000 -0.066 0.000 1.220 18 A HN 0.322 nan 8.150 nan 0.000 0.472 19 V N 0.012 119.867 119.914 -0.099 0.000 2.864 19 V HA 0.754 4.874 4.120 0.000 0.000 0.314 19 V C 0.015 176.020 176.094 -0.147 0.000 1.073 19 V CA -0.593 61.639 62.300 -0.113 0.000 0.956 19 V CB 1.823 33.562 31.823 -0.141 0.000 1.023 19 V HN 0.803 nan 8.190 nan 0.000 0.435 20 T N 3.971 118.448 114.554 -0.129 0.000 2.815 20 T HA 0.618 4.968 4.350 0.000 0.000 0.289 20 T C -0.549 174.061 174.700 -0.149 0.000 1.000 20 T CA -0.171 61.844 62.100 -0.142 0.000 0.958 20 T CB 0.669 69.488 68.868 -0.082 0.000 0.944 20 T HN 0.480 nan 8.240 nan 0.000 0.442 21 L N 3.946 125.022 121.223 -0.244 0.000 2.259 21 L HA 0.393 4.733 4.340 0.000 0.000 0.288 21 L C 0.227 177.100 176.870 0.006 0.000 1.051 21 L CA -0.864 53.864 54.840 -0.186 0.000 0.824 21 L CB 0.605 42.416 42.059 -0.413 0.000 1.206 21 L HN 0.477 nan 8.230 nan 0.000 0.429 22 D N 1.943 122.401 120.400 0.096 0.000 2.414 22 D HA 0.202 4.842 4.640 0.000 0.000 0.242 22 D C -0.487 175.992 176.300 0.299 0.000 1.129 22 D CA 0.220 54.316 54.000 0.160 0.000 0.885 22 D CB 1.212 42.067 40.800 0.091 0.000 1.198 22 D HN 0.477 nan 8.370 nan 0.000 0.437 23 c N 2.437 121.215 118.600 0.296 0.000 2.833 23 c HA 0.527 5.098 4.570 0.000 0.000 0.383 23 c C -0.719 173.479 174.090 0.179 0.000 1.058 23 c CA -0.560 55.926 56.329 0.261 0.000 1.259 23 c CB 0.323 43.047 42.510 0.357 0.000 1.726 23 c HN 0.618 nan 8.230 nan 0.000 0.484 24 T N 5.432 120.037 114.554 0.086 0.000 2.786 24 T HA 0.689 5.039 4.350 0.000 0.000 0.283 24 T C -0.630 174.058 174.700 -0.020 0.000 0.992 24 T CA -0.288 61.801 62.100 -0.019 0.000 0.954 24 T CB 0.557 69.376 68.868 -0.081 0.000 0.934 24 T HN 1.002 nan 8.240 nan 0.000 0.440 25 Y N 2.145 122.420 120.300 -0.042 0.000 2.488 25 Y HA 0.793 5.343 4.550 0.000 0.000 0.325 25 Y C -0.317 175.512 175.900 -0.118 0.000 1.204 25 Y CA -1.415 56.630 58.100 -0.091 0.000 1.229 25 Y CB 1.053 39.442 38.460 -0.119 0.000 1.274 25 Y HN 0.571 nan 8.280 nan 0.000 0.493 26 D N 0.134 120.567 120.400 0.054 0.000 2.575 26 D HA 0.240 4.880 4.640 0.000 0.000 0.250 26 D C -0.259 176.025 176.300 -0.026 0.000 1.279 26 D CA -0.316 53.665 54.000 -0.031 0.000 0.925 26 D CB 1.977 42.734 40.800 -0.071 0.000 1.261 26 D HN 0.776 nan 8.370 nan 0.000 0.567 27 T N 1.399 115.944 114.554 -0.015 0.000 3.221 27 T HA 0.122 4.472 4.350 0.000 0.000 0.250 27 T C 1.135 175.832 174.700 -0.006 0.000 0.988 27 T CA 1.559 63.615 62.100 -0.074 0.000 1.163 27 T CB -0.460 68.217 68.868 -0.318 0.000 1.098 27 T HN 0.727 nan 8.240 nan 0.000 0.422 28 S N 0.298 116.022 115.700 0.040 0.000 2.608 28 S HA -0.161 4.309 4.470 0.000 0.000 0.256 28 S C -0.418 174.258 174.600 0.127 0.000 1.270 28 S CA 1.595 59.840 58.200 0.074 0.000 1.465 28 S CB -2.295 60.929 63.200 0.040 0.000 1.833 28 S HN 0.700 nan 8.310 nan 0.000 0.641 29 D N 2.421 122.929 120.400 0.179 0.000 2.313 29 D HA 0.423 5.063 4.640 0.000 0.000 0.247 29 D C -0.688 175.806 176.300 0.324 0.000 1.094 29 D CA -1.059 53.088 54.000 0.244 0.000 0.925 29 D CB 0.955 41.929 40.800 0.291 0.000 1.188 29 D HN 0.320 nan 8.370 nan 0.000 0.430 30 P HA -0.013 nan 4.420 nan 0.000 0.224 30 P C 0.018 177.363 177.300 0.076 0.000 1.157 30 P CA 0.406 63.594 63.100 0.147 0.000 0.799 30 P CB 0.622 32.375 31.700 0.088 0.000 0.809 31 S N -0.807 114.954 115.700 0.101 0.000 2.557 31 S HA 0.644 5.114 4.470 0.000 0.000 0.291 31 S C -1.336 173.341 174.600 0.127 0.000 1.116 31 S CA -0.664 57.542 58.200 0.010 0.000 0.992 31 S CB 0.558 63.799 63.200 0.068 0.000 1.028 31 S HN 0.152 nan 8.310 nan 0.000 0.484 32 Y N 0.676 121.045 120.300 0.115 0.000 2.788 32 Y HA 0.845 5.395 4.550 0.000 0.000 0.335 32 Y C -0.052 175.833 175.900 -0.025 0.000 1.287 32 Y CA -0.986 57.147 58.100 0.055 0.000 1.068 32 Y CB 0.346 38.801 38.460 -0.009 0.000 1.340 32 Y HN 0.765 nan 8.280 nan 0.000 0.449 40 F N 0.667 120.531 119.950 -0.143 0.000 2.529 40 F HA 0.553 5.080 4.527 0.000 0.000 0.320 40 F C -0.809 174.942 175.800 -0.081 0.000 1.118 40 F CA -0.343 57.665 58.000 0.012 0.000 0.915 40 F CB 1.754 40.774 39.000 0.033 0.000 1.161 40 F HN 0.244 nan 8.300 nan 0.000 0.445 41 W N 2.688 124.042 121.300 0.091 0.000 2.520 41 W HA 0.621 5.281 4.660 0.000 0.000 0.323 41 W C -1.287 175.208 176.519 -0.041 0.000 1.062 41 W CA -0.597 56.803 57.345 0.091 0.000 1.215 41 W CB 1.325 30.777 29.460 -0.013 0.000 1.340 41 W HN 0.325 nan 8.180 nan 0.000 0.516 42 Y N 1.963 122.587 120.300 0.540 0.000 2.462 42 Y HA 0.351 4.901 4.550 0.000 0.000 0.346 42 Y C -0.035 176.100 175.900 0.392 0.000 0.976 42 Y CA -1.504 56.861 58.100 0.441 0.000 1.044 42 Y CB 2.086 40.859 38.460 0.523 0.000 1.230 42 Y HN 0.217 nan 8.280 nan 0.000 0.455 43 K N 2.625 123.211 120.400 0.309 0.000 2.182 43 K HA 0.460 4.780 4.320 0.000 0.000 0.262 43 K C -1.296 175.336 176.600 0.053 0.000 0.957 43 K CA -0.707 55.550 56.287 -0.050 0.000 0.842 43 K CB 1.489 33.888 32.500 -0.168 0.000 1.099 43 K HN 0.823 nan 8.250 nan 0.000 0.438 44 Q N 5.673 125.464 119.800 -0.015 0.000 2.394 44 Q HA 0.353 4.693 4.340 0.000 0.000 0.261 44 Q C -2.507 173.486 176.000 -0.011 0.000 1.023 44 Q CA -2.215 53.629 55.803 0.068 0.000 0.720 44 Q CB 1.704 30.586 28.738 0.240 0.000 1.241 44 Q HN 0.445 nan 8.270 nan 0.000 0.483 45 P HA 0.095 nan 4.420 nan 0.000 0.286 45 P C -0.600 176.712 177.300 0.019 0.000 1.293 45 P CA -0.328 62.770 63.100 -0.004 0.000 0.770 45 P CB 0.622 32.330 31.700 0.014 0.000 1.206 46 S N -0.541 115.173 115.700 0.023 0.000 2.573 46 S HA 0.153 4.623 4.470 0.000 0.000 0.277 46 S C -0.111 174.504 174.600 0.025 0.000 1.346 46 S CA 0.257 58.474 58.200 0.028 0.000 1.034 46 S CB -0.837 62.383 63.200 0.032 0.000 0.879 46 S HN 0.509 nan 8.310 nan 0.000 0.528 47 S N 0.509 116.222 115.700 0.021 0.000 3.681 47 S HA -0.123 4.347 4.470 0.000 0.000 0.473 47 S C 0.556 175.165 174.600 0.015 0.000 0.830 47 S CA 0.236 58.445 58.200 0.016 0.000 1.355 47 S CB -1.569 61.641 63.200 0.017 0.000 0.892 47 S HN 1.196 nan 8.310 nan 0.000 0.649 48 G N 1.422 110.228 108.800 0.010 0.000 2.764 48 G HA2 0.331 4.291 3.960 0.000 0.000 0.278 48 G HA3 0.331 4.291 3.960 0.000 0.000 0.278 48 G C 0.169 175.067 174.900 -0.003 0.000 0.686 48 G CA -0.306 44.800 45.100 0.009 0.000 2.105 48 G HN 0.655 nan 8.290 nan 0.000 0.562 49 E N 0.934 121.143 120.200 0.014 0.000 2.398 49 E HA 0.230 4.580 4.350 0.000 0.000 0.263 49 E C 0.576 177.198 176.600 0.036 0.000 1.046 49 E CA 0.217 56.630 56.400 0.021 0.000 0.908 49 E CB 0.833 30.558 29.700 0.042 0.000 0.963 49 E HN 0.174 nan 8.360 nan 0.000 0.431 50 M N 3.130 122.752 119.600 0.036 0.000 2.055 50 M HA 0.325 4.805 4.480 0.000 0.000 0.347 50 M C -0.877 175.571 176.300 0.246 0.000 1.123 50 M CA -0.185 55.178 55.300 0.104 0.000 1.035 50 M CB 0.077 32.647 32.600 -0.049 0.000 1.484 50 M HN 0.402 nan 8.290 nan 0.000 0.428 51 I N 3.449 124.187 120.570 0.281 0.000 2.321 51 I HA 0.288 4.459 4.170 0.000 0.000 0.291 51 I C -0.144 176.173 176.117 0.333 0.000 0.998 51 I CA -0.704 60.760 61.300 0.272 0.000 1.227 51 I CB 0.946 39.037 38.000 0.153 0.000 1.368 51 I HN 0.481 nan 8.210 nan 0.000 0.466 52 F N 7.604 127.648 119.950 0.156 0.000 2.504 52 F HA 0.251 4.778 4.527 0.000 0.000 0.369 52 F C 0.912 176.630 175.800 -0.137 0.000 1.082 52 F CA -0.156 57.726 58.000 -0.197 0.000 1.216 52 F CB 0.962 39.893 39.000 -0.116 0.000 1.108 52 F HN 0.360 nan 8.300 nan 0.000 0.554 53 V N 5.042 124.337 119.914 -1.032 0.000 2.806 53 V HA 0.412 4.532 4.120 0.000 0.000 0.239 53 V C 0.185 175.657 176.094 -1.037 0.000 1.113 53 V CA 0.381 62.113 62.300 -0.947 0.000 1.137 53 V CB 0.148 31.389 31.823 -0.970 0.000 0.865 53 V HN 0.735 nan 8.190 nan 0.000 0.482 54 I N -0.580 119.394 120.570 -0.993 0.000 2.842 54 I HA 0.549 4.719 4.170 0.000 0.000 0.297 54 I C -2.134 173.959 176.117 -0.039 0.000 1.380 54 I CA -1.104 59.929 61.300 -0.445 0.000 1.018 54 I CB 2.749 40.644 38.000 -0.175 0.000 1.311 54 I HN 0.358 nan 8.210 nan 0.000 0.439 55 Y N 5.778 126.078 120.300 0.000 0.000 2.425 55 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 55 Y C -1.222 174.505 175.900 -0.289 0.000 0.969 55 Y CA -0.530 57.477 58.100 -0.155 0.000 1.052 55 Y CB 1.707 40.148 38.460 -0.032 0.000 1.215 55 Y HN 0.598 nan 8.280 nan 0.000 0.451 56 Q N 3.997 123.101 119.800 -1.161 0.000 2.310 56 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 56 Q C -1.041 173.993 176.000 -1.610 0.000 1.025 56 Q CA -0.679 54.361 55.803 -1.271 0.000 0.772 56 Q CB 1.930 30.142 28.738 -0.877 0.000 1.253 56 Q HN 0.959 nan 8.270 nan 0.000 0.450 57 G N 1.304 109.166 108.800 -1.564 0.000 2.372 57 G HA2 0.299 4.259 3.960 0.000 0.000 0.283 57 G HA3 0.299 4.259 3.960 0.000 0.000 0.283 57 G C 0.791 175.058 174.900 -1.054 0.000 1.177 57 G CA -0.038 44.360 45.100 -1.170 0.000 0.842 57 G HN 0.868 nan 8.290 nan 0.000 0.503 58 S N 1.192 116.400 115.700 -0.820 0.000 2.440 58 S HA -0.249 4.222 4.470 0.000 0.000 0.240 58 S C 1.675 176.100 174.600 -0.292 0.000 1.014 58 S CA 1.876 59.682 58.200 -0.657 0.000 0.980 58 S CB -0.537 61.958 63.200 -1.176 0.000 0.775 58 S HN 0.923 nan 8.310 nan 0.000 0.499 59 Y N 1.643 121.786 120.300 -0.263 0.000 2.458 59 Y HA 0.400 4.950 4.550 0.000 0.000 0.254 59 Y C -0.189 175.645 175.900 -0.110 0.000 1.120 59 Y CA -1.369 56.647 58.100 -0.139 0.000 1.282 59 Y CB -1.004 37.389 38.460 -0.113 0.000 1.109 59 Y HN 0.198 nan 8.280 nan 0.000 0.526 60 D N 1.550 121.691 120.400 -0.432 0.000 2.414 60 D HA -0.001 4.639 4.640 0.000 0.000 0.242 60 D C 0.711 176.949 176.300 -0.103 0.000 1.129 60 D CA -0.285 53.573 54.000 -0.237 0.000 0.885 60 D CB 1.010 41.595 40.800 -0.358 0.000 1.198 60 D HN 0.194 nan 8.370 nan 0.000 0.437 61 Q N 1.907 121.688 119.800 -0.031 0.000 1.890 61 Q HA -0.001 4.339 4.340 0.000 0.000 0.208 61 Q C 1.422 177.421 176.000 -0.001 0.000 0.982 61 Q CA 1.177 56.982 55.803 0.003 0.000 0.856 61 Q CB -0.886 27.861 28.738 0.015 0.000 0.915 61 Q HN 0.655 nan 8.270 nan 0.000 0.427 67 A N 0.652 123.418 122.820 -0.090 0.000 2.450 67 A HA 0.511 4.831 4.320 0.000 0.000 0.255 67 A C 0.254 177.811 177.584 -0.046 0.000 1.096 67 A CA 0.436 52.413 52.037 -0.100 0.000 0.778 67 A CB 0.064 18.961 19.000 -0.171 0.000 1.031 67 A HN 0.432 nan 8.150 nan 0.000 0.494 68 T N 1.342 115.880 114.554 -0.026 0.000 2.879 68 T HA 0.548 4.898 4.350 0.000 0.000 0.290 68 T C -1.353 173.356 174.700 0.015 0.000 0.993 68 T CA -0.375 61.721 62.100 -0.007 0.000 0.975 68 T CB 1.079 69.940 68.868 -0.011 0.000 0.981 68 T HN 0.695 nan 8.240 nan 0.000 0.439 69 E N 3.281 123.504 120.200 0.037 0.000 2.432 69 E HA 0.554 4.904 4.350 0.000 0.000 0.272 69 E C 0.625 177.269 176.600 0.073 0.000 0.937 69 E CA 0.677 57.119 56.400 0.069 0.000 0.812 69 E CB 0.573 30.322 29.700 0.082 0.000 1.377 69 E HN 1.127 nan 8.360 nan 0.000 0.399 70 G N 4.329 113.136 108.800 0.011 0.000 2.622 70 G HA2 -0.439 3.521 3.960 0.000 0.000 0.307 70 G HA3 -0.439 3.521 3.960 0.000 0.000 0.307 70 G C 1.053 175.868 174.900 -0.142 0.000 1.226 70 G CA 0.546 45.609 45.100 -0.062 0.000 0.997 70 G HN 0.558 nan 8.290 nan 0.000 0.551 71 R N -0.465 119.847 120.500 -0.312 0.000 2.189 71 R HA 0.174 4.514 4.340 0.000 0.000 0.218 71 R C 0.627 176.728 176.300 -0.332 0.000 1.074 71 R CA 0.661 56.548 56.100 -0.355 0.000 0.991 71 R CB -0.157 29.865 30.300 -0.463 0.000 0.883 71 R HN 0.461 nan 8.270 nan 0.000 0.457 72 Y N -0.434 119.812 120.300 -0.090 0.000 2.336 72 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 72 Y C 0.475 176.302 175.900 -0.122 0.000 1.211 72 Y CA -0.446 57.576 58.100 -0.130 0.000 1.346 72 Y CB 1.258 39.635 38.460 -0.138 0.000 1.271 72 Y HN -0.215 nan 8.280 nan 0.000 0.538 73 S N 2.765 118.473 115.700 0.014 0.000 2.566 73 S HA 0.500 4.970 4.470 0.000 0.000 0.273 73 S C -2.223 172.340 174.600 -0.061 0.000 1.157 73 S CA -0.730 57.452 58.200 -0.030 0.000 0.938 73 S CB 0.774 63.947 63.200 -0.045 0.000 1.087 73 S HN 0.520 nan 8.310 nan 0.000 0.474 74 L N 4.940 126.147 121.223 -0.027 0.000 2.277 74 L HA 0.552 4.892 4.340 0.000 0.000 0.284 74 L C -0.093 176.821 176.870 0.074 0.000 1.028 74 L CA -0.233 54.617 54.840 0.017 0.000 0.835 74 L CB 0.877 42.958 42.059 0.037 0.000 1.215 74 L HN 0.817 nan 8.230 nan 0.000 0.425 75 N N 5.252 123.995 118.700 0.072 0.000 2.739 75 N HA -0.007 4.733 4.740 0.000 0.000 0.266 75 N C -1.138 174.475 175.510 0.170 0.000 1.168 75 N CA -0.036 53.066 53.050 0.087 0.000 1.055 75 N CB -0.163 38.343 38.487 0.032 0.000 1.393 75 N HN 0.502 nan 8.380 nan 0.000 0.514 76 F N 2.434 122.407 119.950 0.039 0.000 2.404 76 F HA 0.253 4.780 4.527 0.000 0.000 0.358 76 F C -0.103 175.739 175.800 0.070 0.000 1.120 76 F CA -0.573 57.472 58.000 0.075 0.000 1.144 76 F CB 0.687 39.704 39.000 0.028 0.000 1.133 76 F HN 0.229 nan 8.300 nan 0.000 0.495 77 Q N 6.886 126.419 119.800 -0.444 0.000 2.454 77 Q HA 0.130 4.470 4.340 0.000 0.000 0.255 77 Q C 0.763 176.439 176.000 -0.539 0.000 1.034 77 Q CA -0.548 55.017 55.803 -0.396 0.000 0.736 77 Q CB 1.907 30.541 28.738 -0.174 0.000 1.210 77 Q HN 0.790 nan 8.270 nan 0.000 0.500 78 K N 1.594 121.614 120.400 -0.633 0.000 2.097 78 K HA -0.160 4.160 4.320 0.000 0.000 0.206 78 K C 1.626 178.144 176.600 -0.136 0.000 1.049 78 K CA 1.484 57.542 56.287 -0.382 0.000 0.933 78 K CB 0.141 32.550 32.500 -0.151 0.000 0.717 78 K HN 0.628 nan 8.250 nan 0.000 0.442 79 A N 0.973 123.716 122.820 -0.129 0.000 1.898 79 A HA -0.115 4.205 4.320 0.000 0.000 0.216 79 A C 1.892 179.408 177.584 -0.114 0.000 1.181 79 A CA 1.212 53.200 52.037 -0.082 0.000 0.620 79 A CB -0.226 18.737 19.000 -0.063 0.000 0.819 79 A HN 0.234 nan 8.150 nan 0.000 0.442 80 R N -0.767 119.642 120.500 -0.152 0.000 2.310 80 R HA 0.171 4.511 4.340 0.000 0.000 0.202 80 R C -0.106 176.037 176.300 -0.262 0.000 0.933 80 R CA 0.241 56.243 56.100 -0.163 0.000 1.054 80 R CB -0.218 30.004 30.300 -0.129 0.000 0.985 80 R HN 0.465 nan 8.270 nan 0.000 0.489 81 K N 0.999 121.180 120.400 -0.365 0.000 3.451 81 K HA -0.170 4.150 4.320 0.000 0.000 0.273 81 K C -0.844 175.260 176.600 -0.826 0.000 0.944 81 K CA 0.927 56.711 56.287 -0.839 0.000 0.734 81 K CB -1.541 30.414 32.500 -0.908 0.000 1.437 81 K HN 0.397 nan 8.250 nan 0.000 0.454 82 S N -0.802 114.708 115.700 -0.317 0.000 2.538 82 S HA 0.786 5.256 4.470 0.000 0.000 0.288 82 S C -0.487 174.257 174.600 0.239 0.000 1.108 82 S CA -0.321 57.862 58.200 -0.028 0.000 0.971 82 S CB 2.559 65.737 63.200 -0.036 0.000 1.041 82 S HN 0.447 nan 8.310 nan 0.000 0.483 83 A N 3.348 126.408 122.820 0.400 0.000 3.082 83 A HA 0.514 4.834 4.320 0.000 0.000 0.328 83 A C -0.510 177.396 177.584 0.537 0.000 1.089 83 A CA -0.859 51.482 52.037 0.507 0.000 0.802 83 A CB -0.122 19.228 19.000 0.583 0.000 1.138 83 A HN 0.763 nan 8.150 nan 0.000 0.474 84 N N 1.024 119.916 118.700 0.321 0.000 2.520 84 N HA 0.282 5.022 4.740 0.000 0.000 0.273 84 N C -0.479 175.012 175.510 -0.032 0.000 1.155 84 N CA -0.224 52.943 53.050 0.195 0.000 0.967 84 N CB 1.666 40.191 38.487 0.064 0.000 1.092 84 N HN 0.548 nan 8.380 nan 0.000 0.457 85 L N 2.469 123.382 121.223 -0.516 0.000 2.305 85 L HA 0.313 4.654 4.340 0.000 0.000 0.281 85 L C -0.740 175.845 176.870 -0.475 0.000 1.085 85 L CA -0.361 53.986 54.840 -0.821 0.000 0.813 85 L CB 1.047 42.029 42.059 -1.795 0.000 1.157 85 L HN 0.235 nan 8.230 nan 0.000 0.436 86 V N 7.332 127.071 119.914 -0.291 0.000 2.293 86 V HA 0.366 4.487 4.120 0.000 0.000 0.275 86 V C 0.208 176.205 176.094 -0.161 0.000 1.021 86 V CA -0.398 61.785 62.300 -0.194 0.000 0.815 86 V CB 0.898 32.650 31.823 -0.118 0.000 1.025 86 V HN 0.601 nan 8.190 nan 0.000 0.448 87 I N 4.105 124.564 120.570 -0.185 0.000 2.325 87 I HA 0.347 4.517 4.170 0.000 0.000 0.291 87 I C 0.560 176.591 176.117 -0.143 0.000 1.019 87 I CA 0.368 61.576 61.300 -0.153 0.000 1.302 87 I CB 1.158 39.061 38.000 -0.162 0.000 1.401 87 I HN 0.502 nan 8.210 nan 0.000 0.485 88 S N 4.462 120.072 115.700 -0.150 0.000 2.651 88 S HA 0.611 5.081 4.470 0.000 0.000 0.291 88 S C 0.682 175.211 174.600 -0.120 0.000 1.141 88 S CA -0.246 57.882 58.200 -0.119 0.000 1.027 88 S CB 1.733 64.868 63.200 -0.109 0.000 1.043 88 S HN 0.902 nan 8.310 nan 0.000 0.530 89 A N 1.316 124.083 122.820 -0.088 0.000 2.745 89 A HA -0.139 4.181 4.320 0.000 0.000 0.296 89 A C 0.675 178.214 177.584 -0.075 0.000 1.500 89 A CA 0.501 52.492 52.037 -0.076 0.000 0.766 89 A CB -2.591 16.361 19.000 -0.080 0.000 1.030 89 A HN 1.496 nan 8.150 nan 0.000 0.489 90 S N -0.781 114.879 115.700 -0.067 0.000 2.558 90 S HA 0.379 4.849 4.470 0.000 0.000 0.293 90 S C 0.087 174.668 174.600 -0.032 0.000 1.292 90 S CA 0.508 58.677 58.200 -0.052 0.000 1.063 90 S CB 0.787 63.963 63.200 -0.039 0.000 0.831 90 S HN 0.721 nan 8.310 nan 0.000 0.499 91 Q N 1.186 120.974 119.800 -0.019 0.000 2.207 91 Q HA 0.504 4.844 4.340 0.000 0.000 0.237 91 Q C 1.122 177.132 176.000 0.016 0.000 0.998 91 Q CA -0.827 54.972 55.803 -0.005 0.000 0.951 91 Q CB 0.815 29.551 28.738 -0.004 0.000 1.213 91 Q HN 0.703 nan 8.270 nan 0.000 0.499 92 L N -0.118 121.114 121.223 0.016 0.000 2.156 92 L HA 0.008 4.348 4.340 0.000 0.000 0.208 92 L C 1.504 178.402 176.870 0.047 0.000 1.095 92 L CA 0.888 55.744 54.840 0.027 0.000 0.770 92 L CB -0.301 41.766 42.059 0.013 0.000 0.914 92 L HN 0.834 nan 8.230 nan 0.000 0.439 93 G N -0.829 107.999 108.800 0.047 0.000 3.318 93 G HA2 -0.078 3.882 3.960 0.000 0.000 0.230 93 G HA3 -0.078 3.882 3.960 0.000 0.000 0.230 93 G C -0.004 174.956 174.900 0.100 0.000 1.317 93 G CA -0.014 45.124 45.100 0.063 0.000 1.197 93 G HN 0.221 nan 8.290 nan 0.000 0.514 94 D N 0.312 120.783 120.400 0.120 0.000 2.593 94 D HA 0.188 4.828 4.640 0.000 0.000 0.241 94 D C 0.051 176.501 176.300 0.250 0.000 1.257 94 D CA -0.013 54.116 54.000 0.214 0.000 0.828 94 D CB 0.671 41.576 40.800 0.175 0.000 1.049 94 D HN 0.200 nan 8.370 nan 0.000 0.490 95 S N 0.093 115.879 115.700 0.142 0.000 2.776 95 S HA 0.726 5.196 4.470 0.000 0.000 0.284 95 S C -0.310 174.311 174.600 0.035 0.000 1.160 95 S CA -0.904 57.357 58.200 0.102 0.000 1.051 95 S CB 1.788 65.040 63.200 0.087 0.000 1.037 95 S HN 0.367 nan 8.310 nan 0.000 0.485 96 A N 3.587 126.391 122.820 -0.027 0.000 2.428 96 A HA 0.017 4.337 4.320 0.000 0.000 0.683 96 A C -0.333 177.142 177.584 -0.183 0.000 0.154 96 A CA -0.552 51.375 52.037 -0.183 0.000 0.065 96 A CB -1.311 17.498 19.000 -0.318 0.000 3.954 96 A HN 0.748 nan 8.150 nan 0.000 0.545 97 M N 2.076 121.557 119.600 -0.198 0.000 2.249 97 M HA 0.504 4.984 4.480 0.000 0.000 0.351 97 M C -0.481 175.581 176.300 -0.396 0.000 1.180 97 M CA 0.284 55.458 55.300 -0.209 0.000 1.127 97 M CB 0.797 33.309 32.600 -0.147 0.000 1.546 97 M HN 0.646 nan 8.290 nan 0.000 0.461 98 Y N 2.242 122.432 120.300 -0.184 0.000 2.341 98 Y HA 0.456 5.006 4.550 0.000 0.000 0.338 98 Y C -0.836 175.033 175.900 -0.053 0.000 0.965 98 Y CA -0.341 57.793 58.100 0.057 0.000 1.108 98 Y CB 1.309 39.879 38.460 0.183 0.000 1.180 98 Y HN 0.418 nan 8.280 nan 0.000 0.458 99 F N 2.058 122.333 119.950 0.540 0.000 2.482 99 F HA 0.483 5.010 4.527 0.000 0.000 0.331 99 F C -0.162 175.690 175.800 0.087 0.000 1.115 99 F CA -0.904 57.315 58.000 0.366 0.000 0.955 99 F CB 1.203 40.464 39.000 0.436 0.000 1.136 99 F HN 0.381 nan 8.300 nan 0.000 0.452 100 c N 3.572 122.029 118.600 -0.238 0.000 2.319 100 c HA 0.909 5.479 4.570 0.000 0.000 0.335 100 c C -0.183 173.689 174.090 -0.363 0.000 1.274 100 c CA -0.247 55.552 56.329 -0.884 0.000 1.806 100 c CB -0.805 41.027 42.510 -1.129 0.000 2.329 100 c HN 0.888 nan 8.230 nan 0.000 0.524 101 A N 7.152 129.724 122.820 -0.414 0.000 2.374 101 A HA 0.754 5.074 4.320 0.000 0.000 0.305 101 A C -0.768 176.613 177.584 -0.337 0.000 1.053 101 A CA -0.461 51.263 52.037 -0.522 0.000 0.726 101 A CB 1.256 19.573 19.000 -1.139 0.000 1.229 101 A HN 0.967 nan 8.150 nan 0.000 0.431 102 M N 3.175 122.625 119.600 -0.250 0.000 2.294 102 M HA 0.489 4.969 4.480 0.000 0.000 0.335 102 M C -0.487 175.754 176.300 -0.098 0.000 1.079 102 M CA -0.523 54.696 55.300 -0.135 0.000 0.982 102 M CB 1.176 33.718 32.600 -0.098 0.000 1.651 102 M HN 0.783 nan 8.290 nan 0.000 0.437 103 R N 4.780 125.259 120.500 -0.034 0.000 2.246 103 R HA 0.323 4.663 4.340 0.000 0.000 0.332 103 R C -1.265 175.168 176.300 0.220 0.000 0.974 103 R CA -0.268 55.898 56.100 0.109 0.000 0.837 103 R CB 0.893 31.322 30.300 0.214 0.000 1.145 103 R HN 0.843 nan 8.270 nan 0.000 0.467 104 E N 3.568 123.910 120.200 0.237 0.000 2.158 104 E HA 0.165 4.516 4.350 0.000 0.000 0.271 104 E C -0.449 176.281 176.600 0.217 0.000 0.911 104 E CA -0.894 55.656 56.400 0.248 0.000 0.767 104 E CB 1.528 31.345 29.700 0.195 0.000 1.120 104 E HN 0.409 nan 8.360 nan 0.000 0.405 105 D N 2.413 122.937 120.400 0.206 0.000 2.248 105 D HA -0.245 4.395 4.640 0.000 0.000 0.191 105 D C 1.437 177.816 176.300 0.131 0.000 1.013 105 D CA 2.075 56.167 54.000 0.154 0.000 0.883 105 D CB -0.369 40.512 40.800 0.135 0.000 0.915 105 D HN 0.524 nan 8.370 nan 0.000 0.448 106 T N -0.167 114.469 114.554 0.138 0.000 2.951 106 T HA 0.075 4.425 4.350 0.000 0.000 0.268 106 T C 1.027 175.807 174.700 0.134 0.000 1.073 106 T CA 0.958 63.129 62.100 0.118 0.000 1.134 106 T CB -0.290 68.642 68.868 0.108 0.000 0.884 106 T HN 0.230 nan 8.240 nan 0.000 0.479 107 G N 1.484 110.395 108.800 0.184 0.000 2.580 107 G HA2 0.295 4.255 3.960 0.000 0.000 0.278 107 G HA3 0.295 4.255 3.960 0.000 0.000 0.278 107 G C 0.409 175.385 174.900 0.126 0.000 1.212 107 G CA -0.540 44.706 45.100 0.243 0.000 0.939 107 G HN 0.438 nan 8.290 nan 0.000 0.513 108 N N -1.454 117.283 118.700 0.061 0.000 2.238 108 N HA 0.078 4.818 4.740 0.000 0.000 0.235 108 N C 0.033 175.477 175.510 -0.111 0.000 1.209 108 N CA -0.237 52.806 53.050 -0.012 0.000 0.879 108 N CB 0.632 39.125 38.487 0.010 0.000 1.136 108 N HN 0.812 nan 8.380 nan 0.000 0.517 109 Q N -1.124 118.533 119.800 -0.238 0.000 2.721 109 Q HA 0.290 4.630 4.340 0.000 0.000 0.282 109 Q C -1.649 174.155 176.000 -0.327 0.000 0.932 109 Q CA -0.826 54.803 55.803 -0.290 0.000 0.816 109 Q CB 0.185 28.715 28.738 -0.347 0.000 1.506 109 Q HN -0.026 nan 8.270 nan 0.000 0.399 110 F N 1.998 121.717 119.950 -0.385 0.000 2.557 110 F HA 0.119 4.646 4.527 0.000 0.000 0.384 110 F C -0.384 175.181 175.800 -0.392 0.000 1.057 110 F CA -0.299 57.469 58.000 -0.388 0.000 1.169 110 F CB 0.388 39.154 39.000 -0.389 0.000 1.070 110 F HN 0.433 nan 8.300 nan 0.000 0.554 111 Y N 4.317 124.590 120.300 -0.044 0.000 2.425 111 Y HA 0.233 4.783 4.550 0.000 0.000 0.347 111 Y C -0.235 175.597 175.900 -0.113 0.000 0.976 111 Y CA -0.643 57.453 58.100 -0.007 0.000 1.190 111 Y CB 0.057 38.512 38.460 -0.009 0.000 1.136 111 Y HN 0.314 nan 8.280 nan 0.000 0.517 112 F N 1.476 121.506 119.950 0.134 0.000 2.385 112 F HA 0.535 5.062 4.527 0.000 0.000 0.336 112 F C 1.160 177.045 175.800 0.143 0.000 1.100 112 F CA -0.565 57.495 58.000 0.101 0.000 1.116 112 F CB 1.037 40.035 39.000 -0.004 0.000 1.166 112 F HN 0.569 nan 8.300 nan 0.000 0.511 113 G N 0.202 109.197 108.800 0.325 0.000 2.616 113 G HA2 0.301 4.261 3.960 0.000 0.000 0.268 113 G HA3 0.301 4.261 3.960 0.000 0.000 0.268 113 G C 0.788 175.918 174.900 0.383 0.000 1.213 113 G CA -0.101 45.157 45.100 0.263 0.000 0.926 113 G HN 0.728 nan 8.290 nan 0.000 0.523 114 T N -2.223 112.484 114.554 0.256 0.000 3.035 114 T HA 0.349 4.699 4.350 0.000 0.000 0.268 114 T C 1.303 176.143 174.700 0.234 0.000 1.109 114 T CA 0.881 63.135 62.100 0.257 0.000 1.119 114 T CB -0.489 68.468 68.868 0.148 0.000 0.900 114 T HN 2.228 nan 8.240 nan 0.000 0.503 115 G N 0.577 109.419 108.800 0.069 0.000 2.895 115 G HA2 0.051 4.011 3.960 0.000 0.000 0.686 115 G HA3 0.051 4.011 3.960 0.000 0.000 0.686 115 G C -0.568 174.213 174.900 -0.198 0.000 1.108 115 G CA -0.647 44.215 45.100 -0.396 0.000 0.761 115 G HN 0.512 nan 8.290 nan 0.000 0.611 116 T N 1.441 115.926 114.554 -0.116 0.000 2.770 116 T HA 0.663 5.013 4.350 0.000 0.000 0.283 116 T C 0.721 175.421 174.700 0.000 0.000 0.988 116 T CA 0.153 62.247 62.100 -0.009 0.000 0.957 116 T CB 1.456 70.374 68.868 0.083 0.000 0.930 116 T HN 1.696 nan 8.240 nan 0.000 0.443 117 S N 3.420 119.096 115.700 -0.039 0.000 2.523 117 S HA 0.517 4.987 4.470 0.000 0.000 0.275 117 S C -0.332 174.244 174.600 -0.039 0.000 1.281 117 S CA -0.899 57.284 58.200 -0.027 0.000 1.050 117 S CB 0.434 63.597 63.200 -0.062 0.000 0.937 117 S HN 0.600 nan 8.310 nan 0.000 0.492 118 L N 3.989 125.247 121.223 0.059 0.000 2.318 118 L HA 0.511 4.851 4.340 0.000 0.000 0.277 118 L C -0.264 176.605 176.870 -0.001 0.000 1.008 118 L CA -0.113 54.729 54.840 0.004 0.000 0.846 118 L CB 1.433 43.537 42.059 0.075 0.000 1.220 118 L HN 0.887 nan 8.230 nan 0.000 0.423 119 T N 2.365 116.849 114.554 -0.116 0.000 2.771 119 T HA 0.501 4.851 4.350 0.000 0.000 0.291 119 T C 0.015 174.767 174.700 0.086 0.000 0.954 119 T CA -0.647 61.456 62.100 0.004 0.000 1.045 119 T CB 1.231 70.128 68.868 0.049 0.000 0.917 119 T HN 0.310 nan 8.240 nan 0.000 0.484 120 V N 5.089 125.058 119.914 0.091 0.000 2.334 120 V HA 0.261 4.381 4.120 0.000 0.000 0.267 120 V C 0.514 176.659 176.094 0.085 0.000 1.040 120 V CA -0.785 61.564 62.300 0.082 0.000 0.866 120 V CB -0.014 31.841 31.823 0.054 0.000 1.019 120 V HN 0.841 nan 8.190 nan 0.000 0.468 121 I N 8.799 129.430 120.570 0.102 0.000 2.556 121 I HA 0.218 4.388 4.170 0.000 0.000 0.284 121 I C -1.837 174.286 176.117 0.011 0.000 1.114 121 I CA -1.413 59.926 61.300 0.065 0.000 1.418 121 I CB 1.262 39.302 38.000 0.067 0.000 1.394 121 I HN 0.408 nan 8.210 nan 0.000 0.552 122 P HA 0.101 nan 4.420 nan 0.000 0.282 122 P C -1.272 175.985 177.300 -0.072 0.000 1.249 122 P CA -0.611 62.453 63.100 -0.059 0.000 0.806 122 P CB 0.502 32.143 31.700 -0.099 0.000 0.984 123 N N 3.350 122.007 118.700 -0.072 0.000 2.819 123 N HA 0.054 4.794 4.740 0.000 0.000 0.284 123 N C 0.240 175.688 175.510 -0.103 0.000 1.196 123 N CA -0.400 52.608 53.050 -0.070 0.000 1.114 123 N CB -0.033 38.422 38.487 -0.055 0.000 1.437 123 N HN 0.372 nan 8.380 nan 0.000 0.518 124 I N 2.099 122.596 120.570 -0.122 0.000 2.671 124 I HA -0.122 4.048 4.170 0.000 0.000 0.285 124 I C 1.071 177.109 176.117 -0.132 0.000 1.148 124 I CA 0.524 61.720 61.300 -0.173 0.000 1.386 124 I CB 0.473 38.357 38.000 -0.194 0.000 1.406 124 I HN 0.439 nan 8.210 nan 0.000 0.540 125 Q N 5.694 125.405 119.800 -0.149 0.000 2.201 125 Q HA 0.219 4.559 4.340 0.000 0.000 0.217 125 Q C -0.648 175.330 176.000 -0.036 0.000 0.860 125 Q CA 0.157 55.911 55.803 -0.082 0.000 0.984 125 Q CB 0.038 28.731 28.738 -0.075 0.000 1.095 125 Q HN 0.604 nan 8.270 nan 0.000 0.477 126 N N 0.437 119.120 118.700 -0.029 0.000 3.906 126 N HA 0.057 4.798 4.740 0.000 0.000 0.132 126 N C -3.002 172.526 175.510 0.029 0.000 1.338 126 N CA -0.624 52.437 53.050 0.019 0.000 1.425 126 N CB 0.646 39.170 38.487 0.063 0.000 1.713 126 N HN -0.001 nan 8.380 nan 0.000 0.721 127 P HA 0.217 nan 4.420 nan 0.000 0.265 127 P C -0.698 176.624 177.300 0.037 0.000 1.222 127 P CA 0.281 63.386 63.100 0.008 0.000 0.767 127 P CB 0.767 32.473 31.700 0.010 0.000 0.801 128 D N 4.315 124.745 120.400 0.050 0.000 2.517 128 D HA 0.264 4.904 4.640 0.000 0.000 0.301 128 D C -2.377 173.957 176.300 0.057 0.000 1.202 128 D CA -2.235 51.802 54.000 0.062 0.000 0.910 128 D CB 0.269 41.119 40.800 0.083 0.000 1.021 128 D HN 0.107 nan 8.370 nan 0.000 0.499 129 P HA 0.238 nan 4.420 nan 0.000 0.262 129 P C -1.035 176.258 177.300 -0.011 0.000 1.182 129 P CA 0.026 63.148 63.100 0.037 0.000 0.761 129 P CB 0.949 32.732 31.700 0.138 0.000 0.795 130 A N 2.869 125.574 122.820 -0.192 0.000 2.549 130 A HA 0.601 4.921 4.320 0.000 0.000 0.297 130 A C -1.300 175.924 177.584 -0.600 0.000 1.061 130 A CA -0.540 51.215 52.037 -0.469 0.000 0.690 130 A CB 1.479 20.011 19.000 -0.782 0.000 1.287 130 A HN 0.255 nan 8.150 nan 0.000 0.402 131 V N 2.953 122.412 119.914 -0.759 0.000 2.289 131 V HA 0.304 4.424 4.120 0.000 0.000 0.272 131 V C -0.939 174.876 176.094 -0.465 0.000 1.026 131 V CA -0.255 61.719 62.300 -0.543 0.000 0.807 131 V CB -0.352 31.062 31.823 -0.682 0.000 1.044 131 V HN 0.791 nan 8.190 nan 0.000 0.443 132 Y N 2.088 122.339 120.300 -0.082 0.000 2.334 132 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 132 Y C 0.673 176.586 175.900 0.023 0.000 1.308 132 Y CA -0.584 57.482 58.100 -0.057 0.000 1.389 132 Y CB 0.927 39.371 38.460 -0.026 0.000 1.328 132 Y HN 0.498 nan 8.280 nan 0.000 0.532 133 Q N 1.794 121.723 119.800 0.214 0.000 2.413 133 Q HA 0.372 4.712 4.340 0.000 0.000 0.258 133 Q C -2.155 173.926 176.000 0.135 0.000 1.037 133 Q CA -0.437 55.461 55.803 0.159 0.000 0.764 133 Q CB 0.469 29.275 28.738 0.112 0.000 1.217 133 Q HN 0.561 nan 8.270 nan 0.000 0.490 134 L N 4.278 125.590 121.223 0.148 0.000 2.290 134 L HA 0.454 4.794 4.340 0.000 0.000 0.284 134 L C 0.325 177.247 176.870 0.086 0.000 1.078 134 L CA 0.016 54.918 54.840 0.103 0.000 0.815 134 L CB 0.865 42.988 42.059 0.106 0.000 1.162 134 L HN 0.642 nan 8.230 nan 0.000 0.435 135 R N 1.272 121.806 120.500 0.056 0.000 2.679 135 R HA 0.321 4.661 4.340 0.000 0.000 0.269 135 R C -0.664 175.657 176.300 0.035 0.000 1.076 135 R CA -0.682 55.446 56.100 0.046 0.000 1.160 135 R CB 0.358 30.677 30.300 0.031 0.000 1.054 135 R HN 0.504 nan 8.270 nan 0.000 0.507 136 D N 0.511 120.930 120.400 0.031 0.000 2.403 136 D HA 0.119 4.759 4.640 0.000 0.000 0.278 136 D C 0.017 176.321 176.300 0.006 0.000 1.230 136 D CA -0.484 53.526 54.000 0.017 0.000 1.062 136 D CB 0.369 41.181 40.800 0.019 0.000 1.119 136 D HN 0.487 nan 8.370 nan 0.000 0.557 137 S N -0.998 114.701 115.700 -0.002 0.000 2.941 137 S HA 0.166 4.636 4.470 0.000 0.000 0.251 137 S C 0.065 174.664 174.600 -0.002 0.000 1.029 137 S CA -0.412 57.786 58.200 -0.003 0.000 1.062 137 S CB 0.000 63.195 63.200 -0.009 0.000 0.977 137 S HN 0.357 nan 8.310 nan 0.000 0.552 138 K N 0.304 120.706 120.400 0.003 0.000 4.601 138 K HA -0.133 4.188 4.320 0.000 0.000 0.451 138 K C 0.462 177.064 176.600 0.003 0.000 0.357 138 K CA 1.315 57.606 56.287 0.005 0.000 1.955 138 K CB -1.839 30.664 32.500 0.005 0.000 0.600 138 K HN 0.347 nan 8.250 nan 0.000 0.544 139 S N 1.863 117.562 115.700 -0.003 0.000 2.700 139 S HA 0.443 4.914 4.470 0.000 0.000 0.321 139 S C -0.916 173.679 174.600 -0.010 0.000 1.161 139 S CA 0.683 58.880 58.200 -0.005 0.000 1.078 139 S CB -0.215 62.980 63.200 -0.008 0.000 1.302 139 S HN 0.317 nan 8.310 nan 0.000 0.540 140 S N 2.474 118.173 115.700 -0.001 0.000 2.885 140 S HA -0.025 4.445 4.470 0.000 0.000 0.297 140 S C -0.001 174.609 174.600 0.016 0.000 0.528 140 S CA -0.749 57.450 58.200 -0.002 0.000 0.597 140 S CB 0.054 63.238 63.200 -0.026 0.000 0.841 140 S HN 0.859 nan 8.310 nan 0.000 0.641 141 D N 1.580 121.997 120.400 0.028 0.000 2.392 141 D HA -0.054 4.586 4.640 0.000 0.000 0.228 141 D C 0.424 176.757 176.300 0.054 0.000 1.003 141 D CA 0.698 54.722 54.000 0.039 0.000 0.917 141 D CB 0.114 40.938 40.800 0.040 0.000 0.890 141 D HN 0.419 nan 8.370 nan 0.000 0.532 142 K N -0.430 120.006 120.400 0.060 0.000 2.102 142 K HA 0.432 4.752 4.320 0.000 0.000 0.244 142 K C -0.284 176.369 176.600 0.089 0.000 1.021 142 K CA -0.505 55.837 56.287 0.091 0.000 0.913 142 K CB 1.196 33.764 32.500 0.114 0.000 1.062 142 K HN -0.153 nan 8.250 nan 0.000 0.485 143 S N 0.430 116.207 115.700 0.128 0.000 2.614 143 S HA 0.361 4.831 4.470 0.000 0.000 0.288 143 S C -1.433 173.327 174.600 0.267 0.000 1.137 143 S CA -0.757 57.552 58.200 0.181 0.000 0.992 143 S CB 1.096 64.433 63.200 0.229 0.000 1.026 143 S HN 0.245 nan 8.310 nan 0.000 0.486 144 V N 4.481 124.539 119.914 0.240 0.000 2.370 144 V HA 0.407 4.527 4.120 0.000 0.000 0.279 144 V C -0.099 176.197 176.094 0.337 0.000 1.029 144 V CA -0.567 61.909 62.300 0.293 0.000 0.870 144 V CB 0.946 32.865 31.823 0.160 0.000 0.984 144 V HN 1.000 nan 8.190 nan 0.000 0.451 145 c N 6.072 124.940 118.600 0.447 0.000 2.341 145 c HA 0.604 5.174 4.570 0.000 0.000 0.338 145 c C 0.073 174.444 174.090 0.468 0.000 1.257 145 c CA -0.674 55.914 56.329 0.431 0.000 1.883 145 c CB 0.799 43.589 42.510 0.467 0.000 2.334 145 c HN 0.749 nan 8.230 nan 0.000 0.524 146 L N 4.622 126.068 121.223 0.372 0.000 2.301 146 L HA 0.488 4.828 4.340 0.000 0.000 0.278 146 L C -0.636 176.365 176.870 0.219 0.000 1.022 146 L CA -0.173 54.865 54.840 0.331 0.000 0.854 146 L CB 0.031 42.258 42.059 0.280 0.000 1.226 146 L HN 0.632 nan 8.230 nan 0.000 0.429 147 F N 4.851 124.775 119.950 -0.043 0.000 2.434 147 F HA 0.542 5.069 4.527 0.000 0.000 0.358 147 F C 0.241 176.044 175.800 0.004 0.000 1.136 147 F CA 0.326 58.085 58.000 -0.401 0.000 1.157 147 F CB 0.390 38.600 39.000 -1.318 0.000 1.167 147 F HN 0.594 nan 8.300 nan 0.000 0.539 148 T N 3.349 117.709 114.554 -0.324 0.000 2.831 148 T HA 0.293 4.643 4.350 0.000 0.000 0.287 148 T C -0.094 174.482 174.700 -0.206 0.000 1.070 148 T CA -0.215 61.803 62.100 -0.136 0.000 1.010 148 T CB 1.159 70.055 68.868 0.047 0.000 1.264 148 T HN 0.567 nan 8.240 nan 0.000 0.532 149 D N -0.288 119.975 120.400 -0.229 0.000 3.067 149 D HA -0.152 4.488 4.640 0.000 0.000 0.216 149 D C 0.182 176.344 176.300 -0.231 0.000 1.162 149 D CA 1.454 55.352 54.000 -0.170 0.000 0.960 149 D CB -1.520 39.300 40.800 0.033 0.000 1.129 149 D HN 0.511 nan 8.370 nan 0.000 0.408 150 F N 1.024 120.767 119.950 -0.344 0.000 2.426 150 F HA 0.400 4.927 4.527 0.000 0.000 0.309 150 F C 1.067 176.784 175.800 -0.139 0.000 1.246 150 F CA -0.783 57.060 58.000 -0.261 0.000 1.229 150 F CB 0.386 39.138 39.000 -0.413 0.000 1.255 150 F HN -0.154 nan 8.300 nan 0.000 0.558 151 D N -0.738 119.730 120.400 0.114 0.000 2.385 151 D HA 0.199 4.839 4.640 0.000 0.000 0.254 151 D C 0.351 176.715 176.300 0.108 0.000 1.053 151 D CA -0.753 53.257 54.000 0.017 0.000 0.992 151 D CB 1.478 42.293 40.800 0.025 0.000 1.145 151 D HN 0.524 nan 8.370 nan 0.000 0.523 152 S N -0.288 115.424 115.700 0.021 0.000 2.507 152 S HA -0.130 4.340 4.470 0.000 0.000 0.235 152 S C 1.462 176.095 174.600 0.055 0.000 0.988 152 S CA 0.632 58.853 58.200 0.036 0.000 0.944 152 S CB -0.149 63.042 63.200 -0.015 0.000 0.762 152 S HN 0.475 nan 8.310 nan 0.000 0.526 153 Q N 0.872 120.708 119.800 0.059 0.000 2.435 153 Q HA 0.097 4.437 4.340 0.000 0.000 0.207 153 Q C 0.234 176.272 176.000 0.063 0.000 0.956 153 Q CA 0.524 56.349 55.803 0.037 0.000 0.917 153 Q CB -0.640 28.114 28.738 0.027 0.000 0.997 153 Q HN 0.330 nan 8.270 nan 0.000 0.497 154 T N 2.539 117.175 114.554 0.136 0.000 2.767 154 T HA 0.357 4.707 4.350 0.000 0.000 0.288 154 T C -0.220 174.550 174.700 0.115 0.000 0.963 154 T CA -0.489 61.688 62.100 0.127 0.000 1.019 154 T CB 0.427 69.404 68.868 0.181 0.000 0.923 154 T HN 0.114 nan 8.240 nan 0.000 0.468 155 N N 1.385 120.116 118.700 0.051 0.000 2.421 155 N HA 0.494 5.234 4.740 0.000 0.000 0.285 155 N C -0.806 174.717 175.510 0.022 0.000 1.027 155 N CA -0.712 52.368 53.050 0.051 0.000 0.918 155 N CB 1.432 39.938 38.487 0.032 0.000 1.152 155 N HN 0.292 nan 8.380 nan 0.000 0.485 156 V N 1.605 121.552 119.914 0.054 0.000 2.407 156 V HA 0.326 4.446 4.120 0.000 0.000 0.278 156 V C -0.065 176.073 176.094 0.073 0.000 1.037 156 V CA -0.679 61.654 62.300 0.055 0.000 0.900 156 V CB 0.910 32.807 31.823 0.125 0.000 0.983 156 V HN 0.678 nan 8.190 nan 0.000 0.459 157 S N 4.916 120.647 115.700 0.051 0.000 2.508 157 S HA 0.407 4.877 4.470 0.000 0.000 0.284 157 S C -0.132 174.491 174.600 0.037 0.000 1.192 157 S CA -0.852 57.371 58.200 0.039 0.000 1.070 157 S CB 1.374 64.582 63.200 0.013 0.000 1.004 157 S HN 0.822 nan 8.310 nan 0.000 0.493 158 Q N 1.655 121.472 119.800 0.030 0.000 2.373 158 Q HA 0.250 4.590 4.340 0.000 0.000 0.255 158 Q C 0.103 176.082 176.000 -0.035 0.000 0.980 158 Q CA -0.200 55.605 55.803 0.003 0.000 0.882 158 Q CB 0.622 29.370 28.738 0.016 0.000 1.249 158 Q HN 0.507 nan 8.270 nan 0.000 0.438 159 S N 0.680 116.330 115.700 -0.083 0.000 2.576 159 S HA -0.011 4.459 4.470 0.000 0.000 0.272 159 S C 0.848 175.399 174.600 -0.082 0.000 1.352 159 S CA 0.156 58.293 58.200 -0.106 0.000 1.021 159 S CB 0.334 63.433 63.200 -0.168 0.000 0.887 159 S HN 0.698 nan 8.310 nan 0.000 0.542 160 K N 0.957 121.312 120.400 -0.075 0.000 2.404 160 K HA 0.242 4.562 4.320 0.000 0.000 0.194 160 K C -0.771 175.786 176.600 -0.073 0.000 1.023 160 K CA -0.033 56.218 56.287 -0.060 0.000 1.094 160 K CB -0.021 32.452 32.500 -0.045 0.000 0.841 160 K HN 0.361 nan 8.250 nan 0.000 0.523 161 D N 1.069 121.408 120.400 -0.101 0.000 2.193 161 D HA 0.164 4.804 4.640 0.000 0.000 0.244 161 D C 0.283 176.485 176.300 -0.163 0.000 1.064 161 D CA -0.429 53.502 54.000 -0.115 0.000 0.845 161 D CB 1.983 42.715 40.800 -0.112 0.000 1.148 161 D HN -0.099 nan 8.370 nan 0.000 0.464 162 S N 1.105 116.724 115.700 -0.135 0.000 2.380 162 S HA -0.200 4.270 4.470 0.000 0.000 0.229 162 S C 0.893 175.333 174.600 -0.267 0.000 1.050 162 S CA 1.263 59.378 58.200 -0.142 0.000 1.100 162 S CB -0.116 63.029 63.200 -0.092 0.000 0.984 162 S HN 0.540 nan 8.310 nan 0.000 0.434 163 D N 0.945 121.155 120.400 -0.316 0.000 2.561 163 D HA 0.294 4.934 4.640 0.000 0.000 0.232 163 D C -1.004 174.837 176.300 -0.765 0.000 1.198 163 D CA 0.099 53.801 54.000 -0.497 0.000 0.826 163 D CB 0.322 40.961 40.800 -0.268 0.000 0.992 163 D HN 0.083 nan 8.370 nan 0.000 0.490 164 V N 1.584 121.029 119.914 -0.782 0.000 2.444 164 V HA 0.304 4.424 4.120 0.000 0.000 0.294 164 V C -0.799 174.769 176.094 -0.876 0.000 1.022 164 V CA -0.910 60.922 62.300 -0.779 0.000 0.850 164 V CB 0.993 32.592 31.823 -0.374 0.000 0.992 164 V HN -0.036 nan 8.190 nan 0.000 0.426 165 Y N 4.915 124.766 120.300 -0.748 0.000 2.331 165 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 165 Y C 0.056 175.478 175.900 -0.797 0.000 0.992 165 Y CA -1.165 56.413 58.100 -0.870 0.000 1.121 165 Y CB 1.366 38.998 38.460 -1.380 0.000 1.184 165 Y HN 0.448 nan 8.280 nan 0.000 0.469 166 I N 3.071 123.485 120.570 -0.261 0.000 2.498 166 I HA 0.304 4.474 4.170 0.000 0.000 0.290 166 I C 0.658 176.819 176.117 0.074 0.000 1.032 166 I CA -0.698 60.556 61.300 -0.076 0.000 1.073 166 I CB 2.274 40.232 38.000 -0.070 0.000 1.251 166 I HN 0.775 nan 8.210 nan 0.000 0.426 167 T N 1.400 116.089 114.554 0.225 0.000 4.893 167 T HA 0.228 4.578 4.350 0.000 0.000 0.358 167 T C -0.246 174.587 174.700 0.222 0.000 1.100 167 T CA 0.309 62.560 62.100 0.252 0.000 0.912 167 T CB 0.740 69.805 68.868 0.328 0.000 1.794 167 T HN 0.562 nan 8.240 nan 0.000 0.457 168 D N -0.578 119.962 120.400 0.234 0.000 2.655 168 D HA 0.253 4.894 4.640 0.000 0.000 0.229 168 D C -1.387 175.063 176.300 0.251 0.000 1.229 168 D CA -0.790 53.342 54.000 0.219 0.000 0.807 168 D CB 1.788 42.693 40.800 0.175 0.000 1.514 168 D HN 0.847 nan 8.370 nan 0.000 0.444 169 K N 0.414 120.984 120.400 0.285 0.000 2.504 169 K HA 0.258 4.578 4.320 0.000 0.000 0.278 169 K C -0.035 176.699 176.600 0.223 0.000 1.025 169 K CA -0.199 56.300 56.287 0.353 0.000 1.093 169 K CB -0.266 32.504 32.500 0.450 0.000 0.873 169 K HN 0.439 nan 8.250 nan 0.000 0.483 170 C N 1.018 120.424 119.300 0.177 0.000 2.626 170 C HA 0.565 5.025 4.460 0.000 0.000 0.310 170 C C -0.421 174.594 174.990 0.041 0.000 1.191 170 C CA -0.994 58.089 59.018 0.108 0.000 1.517 170 C CB 0.927 28.736 27.740 0.114 0.000 2.102 170 C HN 0.659 nan 8.230 nan 0.000 0.479 171 V N 4.991 124.917 119.914 0.021 0.000 2.385 171 V HA 0.318 4.438 4.120 0.000 0.000 0.269 171 V C 0.362 176.449 176.094 -0.013 0.000 1.043 171 V CA -0.062 62.222 62.300 -0.027 0.000 0.906 171 V CB 0.779 32.586 31.823 -0.027 0.000 0.995 171 V HN 0.867 nan 8.190 nan 0.000 0.467 172 L N 4.160 125.369 121.223 -0.024 0.000 2.371 172 L HA 0.441 4.781 4.340 0.000 0.000 0.272 172 L C 0.069 176.935 176.870 -0.007 0.000 1.124 172 L CA 0.148 54.991 54.840 0.006 0.000 0.816 172 L CB 0.962 43.042 42.059 0.035 0.000 1.129 172 L HN 0.605 nan 8.230 nan 0.000 0.448 173 D N 3.412 123.821 120.400 0.014 0.000 2.505 173 D HA 0.269 4.909 4.640 0.000 0.000 0.250 173 D C 0.108 176.433 176.300 0.042 0.000 1.164 173 D CA -0.326 53.681 54.000 0.012 0.000 0.870 173 D CB 1.463 42.264 40.800 0.002 0.000 1.160 173 D HN 0.394 nan 8.370 nan 0.000 0.549 174 M N 2.878 122.523 119.600 0.075 0.000 2.505 174 M HA 0.117 4.597 4.480 0.000 0.000 0.230 174 M C 1.577 177.916 176.300 0.064 0.000 1.153 174 M CA -0.217 55.135 55.300 0.087 0.000 0.997 174 M CB 0.194 32.883 32.600 0.148 0.000 1.606 174 M HN 0.345 nan 8.290 nan 0.000 0.481 175 R N 0.026 120.552 120.500 0.044 0.000 2.458 175 R HA -0.368 3.972 4.340 0.000 0.000 0.159 175 R C 1.977 178.296 176.300 0.032 0.000 0.706 175 R CA 2.685 58.803 56.100 0.029 0.000 0.189 175 R CB -1.867 28.446 30.300 0.021 0.000 0.585 175 R HN 0.479 nan 8.270 nan 0.000 0.225 176 S N -0.486 115.231 115.700 0.029 0.000 2.393 176 S HA -0.209 4.261 4.470 0.000 0.000 0.234 176 S C 1.550 176.169 174.600 0.031 0.000 1.064 176 S CA 2.107 60.322 58.200 0.025 0.000 1.088 176 S CB -0.069 63.142 63.200 0.019 0.000 0.939 176 S HN 0.368 nan 8.310 nan 0.000 0.448 177 M N 0.449 120.078 119.600 0.048 0.000 2.419 177 M HA 0.180 4.660 4.480 0.000 0.000 0.252 177 M C 0.196 176.555 176.300 0.099 0.000 1.143 177 M CA 0.350 55.687 55.300 0.060 0.000 0.985 177 M CB -0.301 32.328 32.600 0.048 0.000 1.489 177 M HN 0.310 nan 8.290 nan 0.000 0.484 178 D N -0.387 120.060 120.400 0.078 0.000 2.921 178 D HA -0.245 4.395 4.640 0.000 0.000 0.202 178 D C 0.029 176.377 176.300 0.079 0.000 1.082 178 D CA 1.105 55.142 54.000 0.062 0.000 1.014 178 D CB -1.125 39.703 40.800 0.047 0.000 1.120 178 D HN 0.366 nan 8.370 nan 0.000 0.416 179 F N 1.525 121.463 119.950 -0.020 0.000 2.429 179 F HA 0.306 4.833 4.527 0.000 0.000 0.348 179 F C 0.693 176.474 175.800 -0.031 0.000 1.109 179 F CA 0.416 58.400 58.000 -0.026 0.000 1.232 179 F CB 0.587 39.572 39.000 -0.025 0.000 1.157 179 F HN -0.318 nan 8.300 nan 0.000 0.564 180 K N 3.294 123.269 120.400 -0.709 0.000 2.378 180 K HA 0.461 4.781 4.320 0.000 0.000 0.252 180 K C -1.342 174.856 176.600 -0.670 0.000 0.931 180 K CA -0.895 55.115 56.287 -0.462 0.000 0.794 180 K CB 1.989 34.304 32.500 -0.309 0.000 1.181 180 K HN 0.536 nan 8.250 nan 0.000 0.425 181 S N 2.772 118.297 115.700 -0.291 0.000 2.647 181 S HA 0.362 4.832 4.470 0.000 0.000 0.300 181 S C -0.910 173.550 174.600 -0.234 0.000 1.129 181 S CA -0.907 57.172 58.200 -0.202 0.000 1.029 181 S CB 0.657 63.938 63.200 0.134 0.000 1.007 181 S HN 0.525 nan 8.310 nan 0.000 0.484 182 N N 2.570 121.012 118.700 -0.430 0.000 2.518 182 N HA 0.472 5.212 4.740 0.000 0.000 0.266 182 N C -0.740 174.438 175.510 -0.553 0.000 1.196 182 N CA 0.145 52.829 53.050 -0.610 0.000 0.947 182 N CB 1.400 39.167 38.487 -1.200 0.000 1.098 182 N HN 0.705 nan 8.380 nan 0.000 0.450 183 S N -0.202 115.399 115.700 -0.164 0.000 2.541 183 S HA 0.867 5.337 4.470 0.000 0.000 0.271 183 S C -1.102 173.702 174.600 0.340 0.000 1.133 183 S CA -0.930 57.338 58.200 0.113 0.000 0.876 183 S CB 2.122 65.375 63.200 0.089 0.000 1.105 183 S HN 0.700 nan 8.310 nan 0.000 0.470 184 A N 1.287 124.336 122.820 0.382 0.000 2.549 184 A HA 0.847 5.167 4.320 0.000 0.000 0.297 184 A C -1.434 176.418 177.584 0.447 0.000 1.061 184 A CA -0.722 51.559 52.037 0.408 0.000 0.690 184 A CB 1.357 20.623 19.000 0.442 0.000 1.287 184 A HN 0.717 nan 8.150 nan 0.000 0.402 185 V N 0.471 120.674 119.914 0.482 0.000 2.680 185 V HA 0.886 5.006 4.120 0.000 0.000 0.309 185 V C 0.275 176.725 176.094 0.593 0.000 1.052 185 V CA -0.022 62.598 62.300 0.533 0.000 0.908 185 V CB 1.714 33.794 31.823 0.428 0.000 1.001 185 V HN 1.652 nan 8.190 nan 0.000 0.431 186 A N 3.449 126.618 122.820 0.582 0.000 2.498 186 A HA 1.045 5.365 4.320 0.000 0.000 0.298 186 A C -1.516 176.366 177.584 0.498 0.000 1.075 186 A CA -0.595 51.643 52.037 0.335 0.000 0.714 186 A CB 1.802 20.759 19.000 -0.072 0.000 1.299 186 A HN 1.488 nan 8.150 nan 0.000 0.407 187 W N -0.342 120.913 121.300 -0.074 0.000 2.989 187 W HA 0.808 5.468 4.660 0.000 0.000 0.344 187 W C -0.870 175.235 176.519 -0.690 0.000 1.233 187 W CA -0.448 56.707 57.345 -0.317 0.000 1.187 187 W CB 0.706 30.126 29.460 -0.067 0.000 1.443 187 W HN 0.889 nan 8.180 nan 0.000 0.573 188 S N 0.106 115.434 115.700 -0.620 0.000 2.595 188 S HA 0.212 4.682 4.470 0.000 0.000 0.270 188 S C -0.165 174.304 174.600 -0.218 0.000 1.145 188 S CA -0.669 57.179 58.200 -0.587 0.000 0.825 188 S CB 1.398 64.014 63.200 -0.972 0.000 1.107 188 S HN 0.598 nan 8.310 nan 0.000 0.461 189 N N 0.538 119.166 118.700 -0.119 0.000 2.432 189 N HA 0.043 4.783 4.740 0.000 0.000 0.174 189 N C -0.065 175.430 175.510 -0.024 0.000 1.037 189 N CA 0.152 53.188 53.050 -0.024 0.000 0.892 189 N CB -0.063 38.432 38.487 0.014 0.000 1.049 189 N HN 0.290 nan 8.380 nan 0.000 0.442 190 K N 1.845 122.208 120.400 -0.061 0.000 2.530 190 K HA 0.011 4.331 4.320 0.000 0.000 0.280 190 K C 1.070 177.702 176.600 0.052 0.000 1.004 190 K CA 0.175 56.454 56.287 -0.014 0.000 1.071 190 K CB 0.764 33.242 32.500 -0.035 0.000 0.876 190 K HN -0.017 nan 8.250 nan 0.000 0.487 191 S N 2.004 117.732 115.700 0.048 0.000 2.399 191 S HA -0.139 4.331 4.470 0.000 0.000 0.231 191 S C 0.806 175.454 174.600 0.080 0.000 1.022 191 S CA 1.493 59.730 58.200 0.062 0.000 0.983 191 S CB -0.019 63.204 63.200 0.038 0.000 0.803 191 S HN 0.685 nan 8.310 nan 0.000 0.480 192 D N -0.109 120.334 120.400 0.072 0.000 2.519 192 D HA -0.012 4.628 4.640 0.000 0.000 0.238 192 D C -0.287 176.071 176.300 0.097 0.000 1.192 192 D CA -0.259 53.776 54.000 0.058 0.000 0.835 192 D CB -0.510 40.305 40.800 0.025 0.000 0.975 192 D HN 0.361 nan 8.370 nan 0.000 0.490 193 F N 1.512 121.449 119.950 -0.022 0.000 2.375 193 F HA 0.540 5.067 4.527 0.000 0.000 0.361 193 F C -0.698 175.105 175.800 0.005 0.000 1.117 193 F CA -0.697 57.288 58.000 -0.026 0.000 1.037 193 F CB 1.298 40.277 39.000 -0.036 0.000 1.192 193 F HN 0.069 nan 8.300 nan 0.000 0.452 194 A N 4.176 126.705 122.820 -0.485 0.000 2.430 194 A HA 0.448 4.768 4.320 0.000 0.000 0.300 194 A C 0.411 177.661 177.584 -0.556 0.000 1.124 194 A CA -0.623 51.197 52.037 -0.361 0.000 0.766 194 A CB 0.727 19.640 19.000 -0.145 0.000 1.328 194 A HN 0.922 nan 8.150 nan 0.000 0.424 195 c N 0.226 118.687 118.600 -0.232 0.000 2.432 195 c HA 0.095 4.665 4.570 0.000 0.000 0.282 195 c C 2.965 177.146 174.090 0.151 0.000 1.388 195 c CA 1.210 57.502 56.329 -0.061 0.000 1.777 195 c CB -1.660 40.899 42.510 0.082 0.000 1.882 195 c HN 0.896 nan 8.230 nan 0.000 0.520 196 A N 2.859 125.743 122.820 0.107 0.000 1.851 196 A HA -0.217 4.103 4.320 0.000 0.000 0.216 196 A C 1.808 179.395 177.584 0.005 0.000 1.195 196 A CA 2.339 54.429 52.037 0.088 0.000 0.622 196 A CB -0.694 18.241 19.000 -0.109 0.000 0.831 196 A HN 0.710 nan 8.150 nan 0.000 0.444 197 N N -0.018 118.610 118.700 -0.119 0.000 2.322 197 N HA 0.320 5.060 4.740 0.000 0.000 0.194 197 N C 1.104 176.509 175.510 -0.174 0.000 1.126 197 N CA 1.027 53.996 53.050 -0.134 0.000 0.845 197 N CB -0.401 38.000 38.487 -0.143 0.000 0.976 197 N HN 0.358 nan 8.380 nan 0.000 0.475 198 A N 0.315 122.988 122.820 -0.245 0.000 1.908 198 A HA -0.025 4.295 4.320 0.000 0.000 0.218 198 A C 0.768 178.044 177.584 -0.514 0.000 1.181 198 A CA 0.969 52.745 52.037 -0.435 0.000 0.627 198 A CB -0.706 17.999 19.000 -0.492 0.000 0.818 198 A HN 0.307 nan 8.150 nan 0.000 0.445 199 F N -0.345 119.554 119.950 -0.084 0.000 2.850 199 F HA 0.262 4.789 4.527 0.000 0.000 0.306 199 F C 1.240 176.957 175.800 -0.139 0.000 1.162 199 F CA -0.571 57.339 58.000 -0.150 0.000 1.327 199 F CB -0.179 38.624 39.000 -0.328 0.000 0.953 199 F HN 0.193 nan 8.300 nan 0.000 0.507 200 N N 0.680 119.376 118.700 -0.007 0.000 2.571 200 N HA -0.128 4.612 4.740 0.000 0.000 0.189 200 N C 1.429 176.917 175.510 -0.037 0.000 1.154 200 N CA 0.276 53.309 53.050 -0.030 0.000 0.907 200 N CB -0.030 38.424 38.487 -0.055 0.000 0.977 200 N HN 0.478 nan 8.380 nan 0.000 0.449 201 N N -0.120 118.558 118.700 -0.037 0.000 2.254 201 N HA 0.033 4.773 4.740 0.000 0.000 0.190 201 N C -0.571 174.924 175.510 -0.026 0.000 1.107 201 N CA 0.030 53.059 53.050 -0.035 0.000 0.869 201 N CB 0.545 39.005 38.487 -0.044 0.000 0.983 201 N HN -0.074 nan 8.380 nan 0.000 0.487 202 S N 0.509 116.193 115.700 -0.027 0.000 2.593 202 S HA 0.456 4.926 4.470 0.000 0.000 0.297 202 S C 0.120 174.677 174.600 -0.073 0.000 1.112 202 S CA -0.585 57.584 58.200 -0.052 0.000 1.043 202 S CB 1.870 65.019 63.200 -0.085 0.000 1.054 202 S HN 0.113 nan 8.310 nan 0.000 0.516 203 I N 3.640 124.172 120.570 -0.064 0.000 2.227 203 I HA 0.194 4.364 4.170 0.000 0.000 0.297 203 I C 0.148 176.223 176.117 -0.070 0.000 1.173 203 I CA -0.091 61.180 61.300 -0.050 0.000 1.356 203 I CB -0.762 37.225 38.000 -0.022 0.000 1.485 203 I HN 0.490 nan 8.210 nan 0.000 0.604 204 I N 3.405 123.909 120.570 -0.110 0.000 2.581 204 I HA 0.510 4.680 4.170 0.000 0.000 0.288 204 I C -2.243 173.885 176.117 0.018 0.000 1.047 204 I CA -2.219 59.011 61.300 -0.117 0.000 1.374 204 I CB -0.078 37.749 38.000 -0.288 0.000 1.423 204 I HN 0.144 nan 8.210 nan 0.000 0.549 205 P HA 0.037 nan 4.420 nan 0.000 0.267 205 P C 0.317 177.675 177.300 0.097 0.000 1.200 205 P CA -0.098 63.061 63.100 0.098 0.000 0.772 205 P CB 0.495 32.274 31.700 0.132 0.000 0.855 206 E N 1.298 121.543 120.200 0.074 0.000 2.265 206 E HA -0.163 4.187 4.350 0.000 0.000 0.196 206 E C 0.244 176.900 176.600 0.094 0.000 0.996 206 E CA 1.318 57.759 56.400 0.070 0.000 0.832 206 E CB -0.409 29.318 29.700 0.045 0.000 0.756 206 E HN 0.621 nan 8.360 nan 0.000 0.491 207 D N -0.687 119.773 120.400 0.100 0.000 2.587 207 D HA 0.025 4.665 4.640 0.000 0.000 0.233 207 D C -0.418 175.972 176.300 0.149 0.000 1.213 207 D CA -0.170 53.893 54.000 0.106 0.000 0.827 207 D CB -0.036 40.807 40.800 0.071 0.000 1.006 207 D HN -0.279 nan 8.370 nan 0.000 0.490 208 T N 1.104 115.777 114.554 0.200 0.000 2.779 208 T HA 0.097 4.448 4.350 0.000 0.000 0.296 208 T C -0.220 174.660 174.700 0.301 0.000 0.938 208 T CA -0.580 61.651 62.100 0.218 0.000 1.119 208 T CB 0.228 69.232 68.868 0.226 0.000 0.891 208 T HN 0.087 nan 8.240 nan 0.000 0.526 209 F N 3.897 123.843 119.950 -0.006 0.000 2.529 209 F HA 0.393 4.920 4.527 0.000 0.000 0.365 209 F C -0.681 175.037 175.800 -0.137 0.000 1.102 209 F CA -1.693 56.305 58.000 -0.004 0.000 1.271 209 F CB -0.112 38.863 39.000 -0.041 0.000 1.120 209 F HN 0.481 nan 8.300 nan 0.000 0.579 210 F N 6.704 126.575 119.950 -0.131 0.000 2.686 210 F HA 0.363 4.890 4.527 0.000 0.000 0.365 210 F C -2.116 173.465 175.800 -0.364 0.000 1.196 210 F CA -1.634 56.213 58.000 -0.255 0.000 1.198 210 F CB 0.352 39.315 39.000 -0.061 0.000 1.454 210 F HN 0.342 nan 8.300 nan 0.000 0.539 211 P HA 0.417 nan 4.420 nan 0.000 0.276 211 P C -0.486 176.782 177.300 -0.053 0.000 1.244 211 P CA -0.395 62.527 63.100 -0.297 0.000 0.801 211 P CB 1.391 32.855 31.700 -0.394 0.000 1.006 212 S N 0.000 115.708 115.700 0.013 0.000 2.498 212 S HA 0.000 4.470 4.470 0.000 0.000 0.327 212 S CA 0.000 58.221 58.200 0.036 0.000 1.107 212 S CB 0.000 63.226 63.200 0.044 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517