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 3ofp_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 Q N 0.142 119.931 119.800 -0.018 0.000 2.112 2 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 2 Q C 0.624 176.607 176.000 -0.028 0.000 0.987 2 Q CA 1.071 56.859 55.803 -0.024 0.000 0.858 2 Q CB -0.028 28.687 28.738 -0.039 0.000 0.905 2 Q HN 0.436 nan 8.270 nan 0.000 0.420 3 K N 0.581 120.957 120.400 -0.040 0.000 2.182 3 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 3 K C -1.071 175.506 176.600 -0.038 0.000 0.957 3 K CA -0.457 55.788 56.287 -0.071 0.000 0.842 3 K CB 2.702 35.125 32.500 -0.129 0.000 1.099 3 K HN -0.140 nan 8.250 nan 0.000 0.438 4 V N 3.483 123.367 119.914 -0.050 0.000 2.567 4 V HA 0.054 4.174 4.120 -0.000 0.000 0.289 4 V C -0.067 176.029 176.094 0.002 0.000 1.049 4 V CA -0.492 61.808 62.300 0.000 0.000 0.969 4 V CB 1.023 32.847 31.823 0.002 0.000 0.995 4 V HN 0.774 nan 8.190 nan 0.000 0.471 5 H N 8.808 127.873 119.070 -0.008 0.000 3.237 5 H HA 0.043 4.599 4.556 -0.000 0.000 0.270 5 H C -1.535 173.784 175.328 -0.014 0.000 0.900 5 H CA -0.449 55.609 56.048 0.016 0.000 1.415 5 H CB 1.266 31.080 29.762 0.087 0.000 1.484 5 H HN 0.561 nan 8.280 nan 0.000 0.540 6 P HA -0.160 nan 4.420 nan 0.000 0.222 6 P C 0.840 178.111 177.300 -0.049 0.000 1.142 6 P CA 1.115 64.099 63.100 -0.194 0.000 0.788 6 P CB 0.501 32.072 31.700 -0.216 0.000 0.767 7 N N 0.038 118.768 118.700 0.051 0.000 2.319 7 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 7 N C 2.147 177.731 175.510 0.123 0.000 1.042 7 N CA 1.400 54.558 53.050 0.180 0.000 0.879 7 N CB -1.095 37.612 38.487 0.368 0.000 1.052 7 N HN -0.065 nan 8.380 nan 0.000 0.446 8 G N 0.745 109.682 108.800 0.228 0.000 2.469 8 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 8 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 8 G C 1.460 176.373 174.900 0.022 0.000 1.136 8 G CA 0.805 45.941 45.100 0.060 0.000 0.759 8 G HN 0.343 nan 8.290 nan 0.000 0.562 9 I N -0.078 120.521 120.570 0.049 0.000 2.567 9 I HA -0.007 4.163 4.170 -0.000 0.000 0.257 9 I C 2.317 178.426 176.117 -0.014 0.000 1.184 9 I CA 0.879 62.187 61.300 0.013 0.000 1.451 9 I CB 0.088 38.086 38.000 -0.003 0.000 1.089 9 I HN 0.034 nan 8.210 nan 0.000 0.441 10 R N -1.151 119.329 120.500 -0.034 0.000 2.577 10 R HA 0.262 4.602 4.340 -0.000 0.000 0.344 10 R C 1.561 177.772 176.300 -0.148 0.000 1.037 10 R CA -0.149 55.915 56.100 -0.060 0.000 1.102 10 R CB 0.356 30.637 30.300 -0.032 0.000 1.313 10 R HN 0.313 nan 8.270 nan 0.000 0.561 11 L N -0.841 120.240 121.223 -0.236 0.000 1.950 11 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 11 L C 2.303 178.882 176.870 -0.485 0.000 1.079 11 L CA 1.736 56.241 54.840 -0.558 0.000 0.754 11 L CB -0.905 40.697 42.059 -0.761 0.000 0.889 11 L HN 0.341 nan 8.230 nan 0.000 0.433 12 G N 0.437 109.117 108.800 -0.201 0.000 2.568 12 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 12 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 12 G C 0.693 175.611 174.900 0.031 0.000 1.104 12 G CA 0.621 45.758 45.100 0.061 0.000 0.738 12 G HN 0.241 nan 8.290 nan 0.000 0.574 13 I N -0.201 120.344 120.570 -0.041 0.000 2.534 13 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 13 I C 0.173 176.270 176.117 -0.032 0.000 1.094 13 I CA -0.856 60.438 61.300 -0.010 0.000 1.055 13 I CB 1.517 39.523 38.000 0.009 0.000 1.225 13 I HN -0.129 nan 8.210 nan 0.000 0.435 14 V N 4.157 124.061 119.914 -0.017 0.000 5.961 14 V HA -0.264 3.856 4.120 -0.000 0.000 0.311 14 V C -0.000 176.069 176.094 -0.042 0.000 0.552 14 V CA 1.110 63.402 62.300 -0.014 0.000 0.641 14 V CB -1.893 29.934 31.823 0.006 0.000 0.286 14 V HN 1.015 nan 8.190 nan 0.000 0.939 15 K N 0.459 120.810 120.400 -0.081 0.000 2.738 15 K HA 0.487 4.807 4.320 -0.000 0.000 0.278 15 K C -2.962 173.518 176.600 -0.201 0.000 1.069 15 K CA -0.535 55.681 56.287 -0.118 0.000 0.942 15 K CB 2.205 34.628 32.500 -0.129 0.000 1.381 15 K HN 0.181 nan 8.250 nan 0.000 0.399 16 P HA 0.374 nan 4.420 nan 0.000 0.283 16 P C -0.422 176.790 177.300 -0.146 0.000 1.271 16 P CA -0.665 62.392 63.100 -0.071 0.000 0.841 16 P CB 0.748 32.454 31.700 0.010 0.000 1.122 17 W N 0.578 121.865 121.300 -0.023 0.000 2.030 17 W HA 0.208 4.868 4.660 0.000 0.000 0.371 17 W C 1.104 177.587 176.519 -0.060 0.000 1.456 17 W CA -0.035 57.285 57.345 -0.043 0.000 1.570 17 W CB 0.464 29.882 29.460 -0.069 0.000 1.249 17 W HN 0.479 nan 8.180 nan 0.000 0.677 18 N N -1.103 117.713 118.700 0.193 0.000 2.211 18 N HA -0.007 4.733 4.740 -0.000 0.000 0.216 18 N C -0.348 175.160 175.510 -0.004 0.000 1.240 18 N CA 0.036 53.127 53.050 0.070 0.000 0.895 18 N CB 0.548 39.066 38.487 0.053 0.000 1.102 18 N HN -0.029 nan 8.380 nan 0.000 0.498 19 S N 0.555 116.202 115.700 -0.089 0.000 2.497 19 S HA 0.108 4.578 4.470 -0.000 0.000 0.176 19 S C 0.223 174.425 174.600 -0.664 0.000 1.445 19 S CA -0.260 57.664 58.200 -0.460 0.000 1.092 19 S CB 0.961 63.791 63.200 -0.616 0.000 1.216 19 S HN 0.038 nan 8.310 nan 0.000 0.486 20 T N 3.881 118.238 114.554 -0.328 0.000 3.418 20 T HA 0.187 4.537 4.350 -0.000 0.000 0.239 20 T C 0.177 174.824 174.700 -0.088 0.000 0.905 20 T CA -0.441 61.547 62.100 -0.187 0.000 0.929 20 T CB -0.356 68.519 68.868 0.012 0.000 1.121 20 T HN 0.712 nan 8.240 nan 0.000 0.608 21 W N -0.046 121.259 121.300 0.009 0.000 3.207 21 W HA 0.701 5.361 4.660 -0.000 0.000 0.340 21 W C -1.189 175.408 176.519 0.129 0.000 1.336 21 W CA -1.674 55.700 57.345 0.047 0.000 1.097 21 W CB 0.554 30.018 29.460 0.005 0.000 1.671 21 W HN 0.074 nan 8.180 nan 0.000 0.636 22 F N 1.137 121.484 119.950 0.661 0.000 2.565 22 F HA 0.730 5.257 4.527 -0.000 0.000 0.313 22 F C -1.083 174.950 175.800 0.389 0.000 1.091 22 F CA -0.945 57.356 58.000 0.502 0.000 0.915 22 F CB 1.663 40.792 39.000 0.216 0.000 1.208 22 F HN 0.644 nan 8.300 nan 0.000 0.453 23 A N 4.653 127.091 122.820 -0.638 0.000 2.577 23 A HA 0.459 4.779 4.320 -0.000 0.000 0.297 23 A C -1.227 176.078 177.584 -0.466 0.000 1.060 23 A CA -1.032 50.667 52.037 -0.562 0.000 0.697 23 A CB 0.976 19.804 19.000 -0.286 0.000 1.281 23 A HN 0.760 nan 8.150 nan 0.000 0.402 24 N N 0.334 118.805 118.700 -0.382 0.000 2.254 24 N HA 0.159 4.899 4.740 -0.000 0.000 0.272 24 N C 0.861 176.320 175.510 -0.085 0.000 1.295 24 N CA 0.925 53.851 53.050 -0.207 0.000 0.934 24 N CB -0.123 38.311 38.487 -0.089 0.000 1.033 24 N HN 0.624 nan 8.380 nan 0.000 0.467 25 T N 0.373 114.895 114.554 -0.053 0.000 3.040 25 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 25 T C 1.173 175.885 174.700 0.020 0.000 1.058 25 T CA 0.193 62.278 62.100 -0.025 0.000 0.988 25 T CB 0.382 69.225 68.868 -0.041 0.000 0.993 25 T HN 0.191 nan 8.240 nan 0.000 0.519 26 K N 1.492 121.898 120.400 0.010 0.000 2.352 26 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 26 K C 1.431 178.033 176.600 0.003 0.000 1.038 26 K CA 0.675 56.965 56.287 0.006 0.000 1.023 26 K CB 0.501 32.997 32.500 -0.007 0.000 0.840 26 K HN 0.465 nan 8.250 nan 0.000 0.519 27 E N -1.223 118.979 120.200 0.003 0.000 2.801 27 E HA 0.028 4.378 4.350 -0.000 0.000 0.212 27 E C 1.024 177.601 176.600 -0.038 0.000 0.963 27 E CA -0.298 56.081 56.400 -0.036 0.000 1.247 27 E CB -0.786 28.859 29.700 -0.092 0.000 1.076 27 E HN -0.005 nan 8.360 nan 0.000 0.504 28 F N 2.651 122.542 119.950 -0.098 0.000 2.234 28 F HA 0.050 4.577 4.527 -0.000 0.000 0.299 28 F C 2.263 178.081 175.800 0.029 0.000 1.087 28 F CA 1.582 59.556 58.000 -0.042 0.000 1.340 28 F CB 0.098 39.104 39.000 0.010 0.000 1.031 28 F HN 0.172 nan 8.300 nan 0.000 0.500 29 A N 0.009 122.928 122.820 0.165 0.000 1.908 29 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 29 A C 1.822 179.416 177.584 0.016 0.000 1.181 29 A CA 2.248 54.349 52.037 0.108 0.000 0.627 29 A CB -0.942 18.112 19.000 0.090 0.000 0.818 29 A HN 0.419 nan 8.150 nan 0.000 0.445 30 D N -0.278 120.096 120.400 -0.044 0.000 2.091 30 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 30 D C 1.652 177.852 176.300 -0.166 0.000 0.980 30 D CA 1.362 55.310 54.000 -0.087 0.000 0.831 30 D CB -0.561 40.181 40.800 -0.097 0.000 0.987 30 D HN 0.608 nan 8.370 nan 0.000 0.460 31 N N 0.043 118.561 118.700 -0.304 0.000 2.430 31 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 31 N C 1.544 176.879 175.510 -0.291 0.000 1.032 31 N CA 0.091 52.839 53.050 -0.504 0.000 0.893 31 N CB 0.117 37.978 38.487 -1.043 0.000 0.957 31 N HN 0.141 nan 8.380 nan 0.000 0.442 32 L N 0.213 121.330 121.223 -0.177 0.000 2.102 32 L HA -0.085 4.255 4.340 -0.000 0.000 0.202 32 L C 1.977 178.885 176.870 0.064 0.000 1.076 32 L CA 0.947 55.791 54.840 0.008 0.000 0.761 32 L CB -0.130 42.006 42.059 0.129 0.000 0.921 32 L HN 0.116 nan 8.230 nan 0.000 0.444 33 D N -0.761 119.674 120.400 0.059 0.000 2.224 33 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 33 D C 2.297 178.614 176.300 0.029 0.000 0.965 33 D CA 1.326 55.390 54.000 0.106 0.000 0.852 33 D CB 0.334 41.170 40.800 0.060 0.000 0.947 33 D HN 0.259 nan 8.370 nan 0.000 0.494 34 S N -0.355 115.305 115.700 -0.066 0.000 2.395 34 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 34 S C 1.739 176.264 174.600 -0.124 0.000 1.027 34 S CA 1.048 59.195 58.200 -0.088 0.000 0.965 34 S CB -0.104 63.024 63.200 -0.119 0.000 0.812 34 S HN -0.037 nan 8.310 nan 0.000 0.482 35 D N 0.818 121.066 120.400 -0.252 0.000 2.149 35 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 35 D C 0.564 176.585 176.300 -0.465 0.000 0.990 35 D CA 1.105 54.859 54.000 -0.410 0.000 0.839 35 D CB -0.226 40.191 40.800 -0.639 0.000 0.948 35 D HN 0.575 nan 8.370 nan 0.000 0.460 36 F N -0.587 119.391 119.950 0.047 0.000 2.639 36 F HA 0.313 4.840 4.527 -0.000 0.000 0.300 36 F C 1.812 177.630 175.800 0.029 0.000 1.109 36 F CA -0.232 57.791 58.000 0.037 0.000 1.335 36 F CB 0.334 39.351 39.000 0.029 0.000 1.014 36 F HN -0.232 nan 8.300 nan 0.000 0.537 37 K N 0.348 120.806 120.400 0.097 0.000 2.172 37 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 37 K C 2.398 179.037 176.600 0.065 0.000 1.040 37 K CA 1.402 57.722 56.287 0.055 0.000 0.974 37 K CB -0.816 31.679 32.500 -0.008 0.000 0.857 37 K HN 0.225 nan 8.250 nan 0.000 0.464 38 V N 0.326 120.270 119.914 0.051 0.000 2.324 38 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 38 V C 2.223 178.404 176.094 0.144 0.000 1.060 38 V CA 1.662 64.024 62.300 0.104 0.000 1.042 38 V CB -0.766 31.093 31.823 0.059 0.000 0.650 38 V HN 0.144 nan 8.190 nan 0.000 0.450 39 R N 0.198 120.766 120.500 0.114 0.000 2.096 39 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 39 R C 2.497 178.883 176.300 0.144 0.000 1.127 39 R CA 1.681 57.857 56.100 0.127 0.000 0.968 39 R CB -0.513 29.878 30.300 0.152 0.000 0.861 39 R HN 0.627 nan 8.270 nan 0.000 0.440 40 Q N -0.371 119.524 119.800 0.158 0.000 2.368 40 Q HA -0.167 4.173 4.340 -0.000 0.000 0.210 40 Q C 1.013 177.143 176.000 0.216 0.000 0.982 40 Q CA 1.518 57.412 55.803 0.152 0.000 0.884 40 Q CB -0.041 28.769 28.738 0.121 0.000 0.933 40 Q HN 0.575 nan 8.270 nan 0.000 0.460 41 Y N -2.069 118.252 120.300 0.035 0.000 2.559 41 Y HA 0.047 4.597 4.550 0.000 0.000 0.279 41 Y C 1.397 177.311 175.900 0.022 0.000 1.117 41 Y CA -0.265 57.850 58.100 0.024 0.000 1.263 41 Y CB 0.506 38.976 38.460 0.018 0.000 1.230 41 Y HN 0.071 nan 8.280 nan 0.000 0.528 42 L N 0.279 121.557 121.223 0.092 0.000 2.027 42 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 42 L C 2.668 179.534 176.870 -0.006 0.000 1.074 42 L CA 2.552 57.394 54.840 0.005 0.000 0.745 42 L CB -1.735 40.349 42.059 0.041 0.000 0.898 42 L HN 0.389 nan 8.230 nan 0.000 0.433 43 T N -2.998 111.574 114.554 0.031 0.000 2.867 43 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 43 T C 1.963 176.669 174.700 0.010 0.000 1.057 43 T CA 0.921 63.035 62.100 0.023 0.000 1.136 43 T CB -0.103 68.788 68.868 0.040 0.000 0.874 43 T HN 0.077 nan 8.240 nan 0.000 0.466 44 K N 1.271 121.680 120.400 0.015 0.000 2.025 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 44 K C 2.220 178.788 176.600 -0.054 0.000 1.049 44 K CA 1.568 57.857 56.287 0.004 0.000 0.933 44 K CB -0.215 32.317 32.500 0.053 0.000 0.714 44 K HN 0.602 nan 8.250 nan 0.000 0.438 45 E N 0.334 120.456 120.200 -0.131 0.000 2.005 45 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 45 E C 1.389 177.933 176.600 -0.093 0.000 0.987 45 E CA 0.752 57.053 56.400 -0.165 0.000 0.814 45 E CB -0.034 29.491 29.700 -0.293 0.000 0.772 45 E HN 0.158 nan 8.360 nan 0.000 0.453 46 L N 1.382 122.560 121.223 -0.076 0.000 2.855 46 L HA 0.124 4.464 4.340 -0.000 0.000 0.245 46 L C 1.451 178.307 176.870 -0.024 0.000 1.276 46 L CA -0.499 54.315 54.840 -0.044 0.000 1.118 46 L CB -0.012 42.027 42.059 -0.034 0.000 1.444 46 L HN 0.163 nan 8.230 nan 0.000 0.440 47 A N -0.009 122.798 122.820 -0.023 0.000 1.968 47 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 47 A C 2.402 179.982 177.584 -0.007 0.000 1.169 47 A CA 1.139 53.171 52.037 -0.009 0.000 0.638 47 A CB -0.102 18.895 19.000 -0.004 0.000 0.812 47 A HN 0.456 nan 8.150 nan 0.000 0.446 48 K N -0.304 120.089 120.400 -0.012 0.000 2.243 48 K HA 0.139 4.459 4.320 -0.000 0.000 0.201 48 K C 1.835 178.430 176.600 -0.009 0.000 1.051 48 K CA 0.803 57.084 56.287 -0.009 0.000 0.970 48 K CB -0.185 32.308 32.500 -0.011 0.000 0.755 48 K HN 0.332 nan 8.250 nan 0.000 0.465 49 A N 0.602 123.416 122.820 -0.011 0.000 2.172 49 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 49 A C 0.296 177.877 177.584 -0.005 0.000 1.154 49 A CA 0.872 52.904 52.037 -0.009 0.000 0.701 49 A CB -0.228 18.765 19.000 -0.012 0.000 0.789 49 A HN 0.273 nan 8.150 nan 0.000 0.465 50 S N -1.487 114.211 115.700 -0.003 0.000 3.734 50 S HA -0.118 4.352 4.470 -0.000 0.000 0.531 50 S C -0.276 174.327 174.600 0.005 0.000 0.757 50 S CA 0.431 58.630 58.200 -0.001 0.000 1.388 50 S CB -1.796 61.403 63.200 -0.001 0.000 0.878 50 S HN 1.388 nan 8.310 nan 0.000 0.735 51 V N 3.291 123.210 119.914 0.007 0.000 2.546 51 V HA 0.640 4.760 4.120 -0.000 0.000 0.284 51 V C 0.988 177.094 176.094 0.021 0.000 1.050 51 V CA 0.705 63.017 62.300 0.019 0.000 0.981 51 V CB 1.889 33.723 31.823 0.019 0.000 0.990 51 V HN 0.795 nan 8.190 nan 0.000 0.474 52 S N 5.628 121.352 115.700 0.040 0.000 3.530 52 S HA 0.361 4.831 4.470 -0.000 0.000 0.180 52 S C 0.436 175.048 174.600 0.020 0.000 0.889 52 S CA 0.065 58.283 58.200 0.030 0.000 1.478 52 S CB -0.011 63.221 63.200 0.054 0.000 0.612 52 S HN 0.984 nan 8.310 nan 0.000 0.615 53 R N 0.897 121.400 120.500 0.005 0.000 2.652 53 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 53 R C -0.631 175.685 176.300 0.028 0.000 1.129 53 R CA -0.202 55.873 56.100 -0.041 0.000 1.200 53 R CB 0.181 30.370 30.300 -0.186 0.000 1.146 53 R HN 0.545 nan 8.270 nan 0.000 0.581 54 I N 2.330 122.914 120.570 0.024 0.000 2.642 54 I HA 0.189 4.359 4.170 -0.000 0.000 0.273 54 I C -0.934 175.222 176.117 0.065 0.000 1.208 54 I CA -0.918 60.425 61.300 0.072 0.000 1.037 54 I CB 1.367 39.409 38.000 0.070 0.000 1.253 54 I HN 0.650 nan 8.210 nan 0.000 0.504 55 V N 4.482 124.447 119.914 0.086 0.000 3.170 55 V HA 0.655 4.775 4.120 -0.000 0.000 0.309 55 V C 0.003 176.147 176.094 0.083 0.000 1.071 55 V CA -0.341 62.002 62.300 0.072 0.000 1.063 55 V CB 1.779 33.654 31.823 0.086 0.000 1.123 55 V HN 0.478 nan 8.190 nan 0.000 0.464 56 I N 0.635 121.252 120.570 0.078 0.000 2.802 56 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 56 I C -0.929 175.313 176.117 0.207 0.000 1.176 56 I CA -0.486 60.892 61.300 0.131 0.000 1.025 56 I CB 2.538 40.629 38.000 0.151 0.000 1.243 56 I HN 0.765 nan 8.210 nan 0.000 0.424 57 E N 4.704 125.035 120.200 0.218 0.000 2.278 57 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 57 E C -1.344 175.356 176.600 0.166 0.000 0.890 57 E CA -0.915 55.635 56.400 0.249 0.000 0.770 57 E CB 2.627 32.420 29.700 0.155 0.000 1.212 57 E HN 0.532 nan 8.360 nan 0.000 0.415 58 R N 2.507 123.091 120.500 0.140 0.000 2.443 58 R HA 0.352 4.692 4.340 -0.000 0.000 0.287 58 R C -2.314 173.984 176.300 -0.004 0.000 1.425 58 R CA -1.468 54.615 56.100 -0.028 0.000 1.300 58 R CB 0.667 30.820 30.300 -0.244 0.000 1.129 58 R HN 0.254 nan 8.270 nan 0.000 0.577 59 P HA -0.083 nan 4.420 nan 0.000 0.273 59 P C 0.093 177.401 177.300 0.014 0.000 1.372 59 P CA -0.043 63.081 63.100 0.039 0.000 0.736 59 P CB 0.171 31.892 31.700 0.035 0.000 1.539 60 A N -0.015 122.812 122.820 0.011 0.000 3.026 60 A HA 0.123 4.443 4.320 -0.000 0.000 0.272 60 A C 0.284 177.858 177.584 -0.017 0.000 1.782 60 A CA -0.050 51.988 52.037 0.001 0.000 1.451 60 A CB -1.390 17.613 19.000 0.006 0.000 1.081 60 A HN 0.362 nan 8.150 nan 0.000 0.611 61 K N -0.492 119.885 120.400 -0.039 0.000 3.181 61 K HA -0.122 4.198 4.320 -0.000 0.000 0.269 61 K C 0.098 176.668 176.600 -0.051 0.000 1.097 61 K CA 1.096 57.349 56.287 -0.056 0.000 0.783 61 K CB -1.954 30.519 32.500 -0.044 0.000 1.267 61 K HN 0.750 nan 8.250 nan 0.000 0.484 62 S N -0.274 115.396 115.700 -0.050 0.000 2.971 62 S HA 0.887 5.357 4.470 -0.000 0.000 0.320 62 S C -1.216 173.358 174.600 -0.045 0.000 1.111 62 S CA -0.552 57.627 58.200 -0.036 0.000 0.870 62 S CB 1.804 64.996 63.200 -0.013 0.000 1.331 62 S HN 0.376 nan 8.310 nan 0.000 0.635 63 I N 1.610 122.169 120.570 -0.019 0.000 2.686 63 I HA 0.332 4.502 4.170 -0.000 0.000 0.280 63 I C 0.293 176.421 176.117 0.018 0.000 1.322 63 I CA -0.396 60.900 61.300 -0.006 0.000 1.107 63 I CB 0.923 38.907 38.000 -0.026 0.000 1.366 63 I HN 0.691 nan 8.210 nan 0.000 0.443 64 R N 3.931 124.454 120.500 0.039 0.000 2.052 64 R HA 0.199 4.539 4.340 -0.000 0.000 0.224 64 R C 0.156 176.483 176.300 0.045 0.000 1.165 64 R CA 1.155 57.280 56.100 0.042 0.000 0.939 64 R CB -0.001 30.330 30.300 0.052 0.000 0.834 64 R HN 0.534 nan 8.270 nan 0.000 0.435 65 V N 2.292 122.244 119.914 0.063 0.000 4.660 65 V HA -0.181 3.939 4.120 -0.000 0.000 0.398 65 V C -0.674 175.456 176.094 0.060 0.000 0.675 65 V CA 0.741 63.079 62.300 0.065 0.000 1.614 65 V CB -1.574 30.280 31.823 0.052 0.000 1.958 65 V HN 0.440 nan 8.190 nan 0.000 0.477 66 T N 6.433 121.035 114.554 0.080 0.000 2.771 66 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 66 T C 0.444 175.204 174.700 0.099 0.000 0.954 66 T CA -0.424 61.712 62.100 0.061 0.000 1.045 66 T CB 1.169 70.068 68.868 0.051 0.000 0.917 66 T HN 0.446 nan 8.240 nan 0.000 0.484 67 I N 4.441 125.035 120.570 0.041 0.000 2.243 67 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 67 I C 0.913 177.061 176.117 0.052 0.000 1.140 67 I CA -0.501 60.837 61.300 0.062 0.000 1.289 67 I CB -0.810 37.208 38.000 0.030 0.000 1.498 67 I HN 0.606 nan 8.210 nan 0.000 0.561 68 H N 3.488 122.565 119.070 0.011 0.000 3.187 68 H HA 0.032 4.588 4.556 -0.000 0.000 0.286 68 H C 0.548 175.877 175.328 0.002 0.000 0.944 68 H CA 0.887 56.939 56.048 0.007 0.000 1.429 68 H CB 0.760 30.527 29.762 0.009 0.000 1.483 68 H HN 0.443 nan 8.280 nan 0.000 0.555 69 T N 0.878 115.468 114.554 0.060 0.000 2.843 69 T HA 0.466 4.816 4.350 -0.000 0.000 0.302 69 T C 0.527 175.238 174.700 0.019 0.000 1.232 69 T CA 0.045 62.166 62.100 0.036 0.000 1.009 69 T CB 1.406 70.283 68.868 0.015 0.000 1.254 69 T HN 0.536 nan 8.240 nan 0.000 0.504 70 A N 2.023 124.851 122.820 0.014 0.000 2.095 70 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 70 A C 1.020 178.604 177.584 0.000 0.000 1.162 70 A CA 0.238 52.279 52.037 0.007 0.000 0.753 70 A CB 0.051 19.055 19.000 0.007 0.000 0.840 70 A HN 0.674 nan 8.150 nan 0.000 0.468 71 R N 0.300 120.799 120.500 -0.002 0.000 2.587 71 R HA 0.217 4.557 4.340 -0.000 0.000 0.283 71 R C -2.273 174.021 176.300 -0.009 0.000 1.472 71 R CA -1.564 54.533 56.100 -0.006 0.000 1.578 71 R CB 0.904 31.201 30.300 -0.006 0.000 1.130 71 R HN 0.222 nan 8.270 nan 0.000 0.602 72 P HA -0.107 nan 4.420 nan 0.000 0.226 72 P C 1.202 178.494 177.300 -0.014 0.000 1.153 72 P CA 0.989 64.080 63.100 -0.016 0.000 0.777 72 P CB 0.377 32.066 31.700 -0.020 0.000 0.794 73 G N 0.402 109.194 108.800 -0.012 0.000 2.448 73 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 73 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 73 G C 1.379 176.273 174.900 -0.011 0.000 1.135 73 G CA 0.026 45.120 45.100 -0.011 0.000 0.784 73 G HN 0.351 nan 8.290 nan 0.000 0.543 74 I N 0.125 120.688 120.570 -0.012 0.000 3.883 74 I HA 0.218 4.388 4.170 -0.000 0.000 0.326 74 I C 1.621 177.729 176.117 -0.016 0.000 1.283 74 I CA 0.055 61.347 61.300 -0.013 0.000 1.161 74 I CB 0.448 38.441 38.000 -0.012 0.000 1.012 74 I HN 0.004 nan 8.210 nan 0.000 0.421 75 V N 0.597 120.502 119.914 -0.016 0.000 2.922 75 V HA 0.055 4.175 4.120 -0.000 0.000 0.242 75 V C 1.846 177.929 176.094 -0.017 0.000 1.094 75 V CA 1.119 63.408 62.300 -0.018 0.000 1.106 75 V CB 0.657 32.469 31.823 -0.017 0.000 0.799 75 V HN 0.268 nan 8.190 nan 0.000 0.474 76 I N -0.911 119.650 120.570 -0.015 0.000 2.900 76 I HA 0.314 4.484 4.170 -0.000 0.000 0.251 76 I C 2.152 178.262 176.117 -0.012 0.000 1.102 76 I CA 1.031 62.323 61.300 -0.013 0.000 1.457 76 I CB -0.744 37.248 38.000 -0.013 0.000 1.285 76 I HN 0.392 nan 8.210 nan 0.000 0.459 77 G N 1.991 110.784 108.800 -0.011 0.000 2.699 77 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.351 77 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.351 77 G C 0.770 175.664 174.900 -0.009 0.000 1.191 77 G CA 0.787 45.881 45.100 -0.010 0.000 0.953 77 G HN 0.418 nan 8.290 nan 0.000 0.557 78 K N 1.429 121.824 120.400 -0.009 0.000 1.981 78 K HA 0.171 4.491 4.320 -0.000 0.000 0.220 78 K C 0.118 176.714 176.600 -0.007 0.000 1.176 78 K CA 0.480 56.762 56.287 -0.007 0.000 1.181 78 K CB -0.422 32.073 32.500 -0.007 0.000 1.218 78 K HN 0.312 nan 8.250 nan 0.000 0.260 79 K N 1.911 122.307 120.400 -0.007 0.000 3.602 79 K HA -0.233 4.087 4.320 -0.000 0.000 0.274 79 K C 0.711 177.307 176.600 -0.006 0.000 0.864 79 K CA 1.128 57.411 56.287 -0.006 0.000 0.682 79 K CB -1.957 30.540 32.500 -0.005 0.000 1.576 79 K HN 0.976 nan 8.250 nan 0.000 0.447 80 G N -0.653 108.142 108.800 -0.007 0.000 2.184 80 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 80 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 80 G C 0.739 175.635 174.900 -0.007 0.000 0.975 80 G CA 0.426 45.522 45.100 -0.007 0.000 0.642 80 G HN 0.479 nan 8.290 nan 0.000 0.536 81 E N 0.407 120.603 120.200 -0.007 0.000 2.285 81 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 81 E C 1.302 177.896 176.600 -0.010 0.000 0.997 81 E CA 1.281 57.676 56.400 -0.007 0.000 0.845 81 E CB -0.050 29.646 29.700 -0.006 0.000 0.782 81 E HN 0.548 nan 8.360 nan 0.000 0.491 82 D N -0.419 119.974 120.400 -0.012 0.000 2.340 82 D HA -0.072 4.568 4.640 -0.000 0.000 0.220 82 D C 1.494 177.782 176.300 -0.019 0.000 1.039 82 D CA 0.382 54.372 54.000 -0.017 0.000 0.866 82 D CB 0.602 41.392 40.800 -0.017 0.000 0.913 82 D HN 0.155 nan 8.370 nan 0.000 0.523 83 V N -2.484 117.421 119.914 -0.014 0.000 3.578 83 V HA 0.214 4.334 4.120 -0.000 0.000 0.290 83 V C 1.542 177.631 176.094 -0.009 0.000 1.376 83 V CA 0.145 62.438 62.300 -0.013 0.000 1.083 83 V CB 0.537 32.354 31.823 -0.010 0.000 0.911 83 V HN -0.076 nan 8.190 nan 0.000 0.433 84 E N 1.067 121.262 120.200 -0.008 0.000 2.190 84 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 84 E C 1.479 178.078 176.600 -0.001 0.000 0.978 84 E CA 0.341 56.739 56.400 -0.002 0.000 0.839 84 E CB 0.124 29.823 29.700 -0.001 0.000 0.787 84 E HN 0.466 nan 8.360 nan 0.000 0.473 85 K N 0.588 120.980 120.400 -0.013 0.000 2.585 85 K HA -0.047 4.273 4.320 -0.000 0.000 0.194 85 K C 1.622 178.201 176.600 -0.036 0.000 1.037 85 K CA 0.465 56.737 56.287 -0.023 0.000 0.964 85 K CB 0.182 32.657 32.500 -0.042 0.000 0.787 85 K HN 0.266 nan 8.250 nan 0.000 0.488 86 L N -1.681 119.532 121.223 -0.017 0.000 2.758 86 L HA 0.128 4.468 4.340 -0.000 0.000 0.234 86 L C 2.147 179.030 176.870 0.021 0.000 1.049 86 L CA -0.149 54.685 54.840 -0.010 0.000 0.908 86 L CB 0.003 42.049 42.059 -0.021 0.000 1.362 86 L HN -0.071 nan 8.230 nan 0.000 0.499 87 R N 0.781 121.290 120.500 0.015 0.000 2.151 87 R HA -0.151 4.189 4.340 -0.000 0.000 0.220 87 R C 2.127 178.444 176.300 0.029 0.000 1.120 87 R CA 1.466 57.577 56.100 0.018 0.000 0.882 87 R CB -0.318 29.988 30.300 0.010 0.000 0.806 87 R HN -0.013 nan 8.270 nan 0.000 0.440 88 K N 1.051 121.467 120.400 0.027 0.000 2.211 88 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 88 K C 1.888 178.520 176.600 0.053 0.000 1.047 88 K CA 1.193 57.498 56.287 0.030 0.000 0.935 88 K CB -0.088 32.426 32.500 0.024 0.000 0.728 88 K HN 0.085 nan 8.250 nan 0.000 0.452 89 V N 0.941 120.902 119.914 0.078 0.000 2.515 89 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 89 V C 2.197 178.417 176.094 0.210 0.000 1.058 89 V CA 1.738 64.134 62.300 0.160 0.000 1.064 89 V CB -0.111 31.802 31.823 0.151 0.000 0.675 89 V HN 0.346 nan 8.190 nan 0.000 0.461 90 V N -2.794 117.204 119.914 0.140 0.000 3.645 90 V HA 0.498 4.618 4.120 -0.000 0.000 0.275 90 V C 1.843 177.966 176.094 0.049 0.000 1.356 90 V CA 0.852 63.222 62.300 0.118 0.000 1.051 90 V CB 0.215 32.111 31.823 0.120 0.000 0.828 90 V HN 0.263 nan 8.190 nan 0.000 0.441 91 A N -0.114 122.729 122.820 0.039 0.000 2.238 91 A HA 0.145 4.465 4.320 -0.000 0.000 0.208 91 A C 1.558 179.145 177.584 0.005 0.000 1.177 91 A CA 1.359 53.405 52.037 0.015 0.000 0.804 91 A CB -0.319 18.690 19.000 0.014 0.000 0.823 91 A HN 0.606 nan 8.150 nan 0.000 0.482 92 D N -1.192 119.214 120.400 0.009 0.000 2.929 92 D HA 0.028 4.668 4.640 -0.000 0.000 0.291 92 D C 1.377 177.661 176.300 -0.027 0.000 1.086 92 D CA 0.207 54.203 54.000 -0.006 0.000 0.971 92 D CB -0.024 40.777 40.800 0.003 0.000 1.275 92 D HN 0.156 nan 8.370 nan 0.000 0.469 93 I N 0.685 121.233 120.570 -0.036 0.000 3.083 93 I HA 0.110 4.280 4.170 -0.000 0.000 0.273 93 I C 1.534 177.612 176.117 -0.065 0.000 1.297 93 I CA 0.738 61.992 61.300 -0.077 0.000 1.452 93 I CB -0.406 37.502 38.000 -0.154 0.000 1.078 93 I HN 0.052 nan 8.210 nan 0.000 0.484 94 A N -0.303 122.490 122.820 -0.044 0.000 1.984 94 A HA 0.470 4.790 4.320 -0.000 0.000 0.214 94 A C 2.174 179.719 177.584 -0.065 0.000 1.173 94 A CA 0.956 52.961 52.037 -0.053 0.000 0.673 94 A CB -0.617 18.360 19.000 -0.039 0.000 0.830 94 A HN 0.675 nan 8.150 nan 0.000 0.453 95 G N -1.573 107.195 108.800 -0.053 0.000 2.490 95 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 95 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 95 G C 0.619 175.490 174.900 -0.049 0.000 1.151 95 G CA 0.605 45.672 45.100 -0.054 0.000 0.684 95 G HN 1.695 nan 8.290 nan 0.000 0.518 96 V N -1.046 118.835 119.914 -0.056 0.000 3.096 96 V HA 0.852 4.972 4.120 -0.000 0.000 0.319 96 V C -2.207 173.866 176.094 -0.035 0.000 1.082 96 V CA -2.357 59.914 62.300 -0.049 0.000 1.022 96 V CB 1.164 32.949 31.823 -0.064 0.000 1.103 96 V HN 0.182 nan 8.190 nan 0.000 0.455 97 P HA 0.278 nan 4.420 nan 0.000 0.265 97 P C -0.667 176.625 177.300 -0.014 0.000 1.187 97 P CA 0.578 63.668 63.100 -0.017 0.000 0.766 97 P CB 0.307 31.999 31.700 -0.014 0.000 0.820 98 A N 3.067 125.884 122.820 -0.005 0.000 2.285 98 A HA 0.274 4.594 4.320 -0.000 0.000 0.310 98 A C 0.176 177.764 177.584 0.006 0.000 1.266 98 A CA -0.455 51.583 52.037 0.002 0.000 0.832 98 A CB 0.310 19.315 19.000 0.008 0.000 1.163 98 A HN 0.545 nan 8.150 nan 0.000 0.499 99 Q N 3.335 123.140 119.800 0.008 0.000 3.207 99 Q HA 0.223 4.563 4.340 -0.000 0.000 0.335 99 Q C -0.020 175.987 176.000 0.012 0.000 1.374 99 Q CA -0.614 55.195 55.803 0.010 0.000 1.023 99 Q CB -0.395 28.350 28.738 0.011 0.000 1.576 99 Q HN 0.772 nan 8.270 nan 0.000 0.515 100 I N 2.122 122.698 120.570 0.012 0.000 3.163 100 I HA -0.235 3.935 4.170 -0.000 0.000 0.332 100 I C -1.019 175.102 176.117 0.008 0.000 1.205 100 I CA 1.244 62.551 61.300 0.012 0.000 1.473 100 I CB 0.050 38.055 38.000 0.008 0.000 1.300 100 I HN 0.539 nan 8.210 nan 0.000 0.532 101 N N 6.903 125.608 118.700 0.008 0.000 2.610 101 N HA 0.699 5.439 4.740 -0.000 0.000 0.264 101 N C -1.085 174.418 175.510 -0.012 0.000 1.348 101 N CA -0.318 52.731 53.050 -0.002 0.000 0.819 101 N CB 1.852 40.341 38.487 0.003 0.000 1.521 101 N HN 0.630 nan 8.380 nan 0.000 0.497 102 I N -2.848 117.701 120.570 -0.035 0.000 3.102 102 I HA 0.954 5.124 4.170 -0.000 0.000 0.310 102 I C -1.296 174.750 176.117 -0.119 0.000 1.246 102 I CA -1.087 60.176 61.300 -0.061 0.000 0.979 102 I CB 2.261 40.236 38.000 -0.042 0.000 1.267 102 I HN 0.475 nan 8.210 nan 0.000 0.451 103 A N 2.396 125.098 122.820 -0.197 0.000 2.414 103 A HA 0.712 5.032 4.320 -0.000 0.000 0.306 103 A C -1.109 176.361 177.584 -0.188 0.000 1.054 103 A CA -0.534 51.330 52.037 -0.288 0.000 0.724 103 A CB 1.844 20.418 19.000 -0.709 0.000 1.267 103 A HN 0.876 nan 8.150 nan 0.000 0.418 104 E N 0.888 121.016 120.200 -0.120 0.000 2.212 104 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 104 E C -1.606 174.979 176.600 -0.026 0.000 0.956 104 E CA -0.559 55.807 56.400 -0.056 0.000 0.825 104 E CB 1.792 31.470 29.700 -0.037 0.000 1.167 104 E HN 0.371 nan 8.360 nan 0.000 0.400 105 V N 5.084 124.999 119.914 0.002 0.000 2.376 105 V HA 0.268 4.388 4.120 -0.000 0.000 0.287 105 V C -0.422 175.680 176.094 0.013 0.000 1.015 105 V CA -0.823 61.491 62.300 0.024 0.000 0.834 105 V CB 1.265 33.115 31.823 0.045 0.000 1.001 105 V HN 0.618 nan 8.190 nan 0.000 0.428 106 R N 5.435 125.942 120.500 0.012 0.000 2.389 106 R HA 0.343 4.683 4.340 -0.000 0.000 0.295 106 R C -0.291 176.013 176.300 0.007 0.000 1.075 106 R CA -0.328 55.775 56.100 0.006 0.000 1.005 106 R CB -0.209 30.093 30.300 0.004 0.000 0.987 106 R HN 0.762 nan 8.270 nan 0.000 0.452 107 K N 2.450 122.853 120.400 0.004 0.000 3.851 107 K HA -0.074 4.246 4.320 -0.000 0.000 0.284 107 K C -2.024 174.579 176.600 0.005 0.000 1.048 107 K CA 0.479 56.768 56.287 0.003 0.000 0.862 107 K CB -0.947 31.554 32.500 0.002 0.000 1.439 107 K HN 0.550 nan 8.250 nan 0.000 0.446 108 P HA -0.172 nan 4.420 nan 0.000 0.222 108 P C 0.830 178.131 177.300 0.002 0.000 1.147 108 P CA 1.213 64.316 63.100 0.005 0.000 0.790 108 P CB 0.325 32.027 31.700 0.003 0.000 0.780 109 E N -0.479 119.723 120.200 0.002 0.000 2.511 109 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 109 E C 1.646 178.251 176.600 0.007 0.000 1.066 109 E CA 0.113 56.514 56.400 0.003 0.000 0.871 109 E CB -0.799 28.904 29.700 0.004 0.000 0.863 109 E HN 0.217 nan 8.360 nan 0.000 0.520 110 L N -0.518 120.709 121.223 0.007 0.000 2.616 110 L HA 0.206 4.546 4.340 -0.000 0.000 0.229 110 L C 0.219 177.094 176.870 0.007 0.000 1.110 110 L CA -0.045 54.801 54.840 0.009 0.000 0.884 110 L CB 0.484 42.545 42.059 0.003 0.000 1.115 110 L HN -0.099 nan 8.230 nan 0.000 0.481 111 D N 0.545 120.946 120.400 0.002 0.000 2.390 111 D HA 0.109 4.749 4.640 -0.000 0.000 0.249 111 D C 1.171 177.460 176.300 -0.018 0.000 1.144 111 D CA 0.730 54.727 54.000 -0.005 0.000 0.880 111 D CB 2.045 42.843 40.800 -0.003 0.000 1.182 111 D HN 0.294 nan 8.370 nan 0.000 0.451 112 A N 5.219 128.023 122.820 -0.026 0.000 1.873 112 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 112 A C 2.011 179.535 177.584 -0.099 0.000 1.193 112 A CA 1.896 53.899 52.037 -0.057 0.000 0.629 112 A CB -0.377 18.586 19.000 -0.062 0.000 0.826 112 A HN 0.688 nan 8.150 nan 0.000 0.447 113 K N -0.868 119.478 120.400 -0.090 0.000 2.167 113 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 113 K C 1.951 178.508 176.600 -0.072 0.000 1.052 113 K CA 0.591 56.817 56.287 -0.102 0.000 0.956 113 K CB -0.193 32.257 32.500 -0.083 0.000 0.735 113 K HN 0.475 nan 8.250 nan 0.000 0.451 114 L N 0.162 121.359 121.223 -0.044 0.000 2.005 114 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 114 L C 2.310 179.161 176.870 -0.031 0.000 1.072 114 L CA 0.922 55.744 54.840 -0.029 0.000 0.744 114 L CB -0.436 41.615 42.059 -0.013 0.000 0.895 114 L HN 0.081 nan 8.230 nan 0.000 0.433 115 V N 0.065 119.961 119.914 -0.029 0.000 2.546 115 V HA -0.324 3.796 4.120 -0.000 0.000 0.254 115 V C 2.542 178.614 176.094 -0.038 0.000 1.076 115 V CA 1.850 64.135 62.300 -0.024 0.000 1.087 115 V CB -0.214 31.602 31.823 -0.012 0.000 0.674 115 V HN 0.477 nan 8.190 nan 0.000 0.470 116 A N -0.298 122.483 122.820 -0.066 0.000 1.858 116 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 116 A C 1.999 179.544 177.584 -0.065 0.000 1.190 116 A CA 1.900 53.883 52.037 -0.090 0.000 0.617 116 A CB -0.759 18.151 19.000 -0.149 0.000 0.827 116 A HN 0.617 nan 8.150 nan 0.000 0.443 117 D N -0.375 119.992 120.400 -0.056 0.000 2.178 117 D HA -0.112 4.527 4.640 -0.000 0.000 0.201 117 D C 2.187 178.472 176.300 -0.024 0.000 0.980 117 D CA 1.403 55.380 54.000 -0.038 0.000 0.842 117 D CB -0.406 40.376 40.800 -0.030 0.000 0.948 117 D HN 0.428 nan 8.370 nan 0.000 0.472 118 S N 0.638 116.325 115.700 -0.021 0.000 2.365 118 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 118 S C 2.004 176.599 174.600 -0.009 0.000 1.039 118 S CA 0.838 59.030 58.200 -0.013 0.000 1.033 118 S CB -0.266 62.927 63.200 -0.013 0.000 0.887 118 S HN 0.219 nan 8.310 nan 0.000 0.447 119 I N 0.765 121.329 120.570 -0.010 0.000 3.001 119 I HA -0.039 4.131 4.170 -0.000 0.000 0.268 119 I C 1.211 177.329 176.117 0.002 0.000 1.267 119 I CA 0.882 62.182 61.300 0.001 0.000 1.472 119 I CB -0.481 37.523 38.000 0.006 0.000 1.089 119 I HN 0.295 nan 8.210 nan 0.000 0.468 120 T N -0.441 114.106 114.554 -0.012 0.000 3.244 120 T HA 0.149 4.499 4.350 -0.000 0.000 0.254 120 T C 1.201 175.900 174.700 -0.001 0.000 1.024 120 T CA 0.334 62.425 62.100 -0.016 0.000 0.920 120 T CB 0.087 68.933 68.868 -0.036 0.000 1.042 120 T HN 0.134 nan 8.240 nan 0.000 0.572 121 S N 0.629 116.332 115.700 0.006 0.000 2.820 121 S HA 0.065 4.535 4.470 -0.000 0.000 0.265 121 S C 1.558 176.167 174.600 0.015 0.000 1.043 121 S CA -0.528 57.680 58.200 0.012 0.000 1.245 121 S CB 0.479 63.683 63.200 0.007 0.000 1.187 121 S HN 0.635 nan 8.310 nan 0.000 0.673 122 Q N 0.114 119.924 119.800 0.016 0.000 2.288 122 Q HA 0.402 4.742 4.340 -0.000 0.000 0.256 122 Q C 1.494 177.513 176.000 0.032 0.000 0.835 122 Q CA -0.086 55.728 55.803 0.019 0.000 0.958 122 Q CB -0.173 28.570 28.738 0.009 0.000 1.125 122 Q HN 0.322 nan 8.270 nan 0.000 0.513 123 L N 1.076 122.324 121.223 0.040 0.000 2.478 123 L HA -0.026 4.314 4.340 -0.000 0.000 0.223 123 L C 0.634 177.545 176.870 0.067 0.000 1.140 123 L CA 0.922 55.801 54.840 0.065 0.000 0.842 123 L CB 0.361 42.460 42.059 0.067 0.000 0.953 123 L HN 0.201 nan 8.230 nan 0.000 0.452 124 E N -0.942 119.289 120.200 0.052 0.000 2.474 124 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 124 E C 1.329 177.959 176.600 0.050 0.000 1.039 124 E CA 0.080 56.515 56.400 0.058 0.000 0.881 124 E CB 0.285 30.020 29.700 0.058 0.000 0.970 124 E HN 0.175 nan 8.360 nan 0.000 0.486 125 R N 0.596 121.121 120.500 0.043 0.000 2.334 125 R HA 0.258 4.598 4.340 -0.000 0.000 0.212 125 R C -0.192 176.131 176.300 0.038 0.000 0.897 125 R CA -0.134 55.986 56.100 0.034 0.000 1.056 125 R CB 0.381 30.695 30.300 0.023 0.000 1.046 125 R HN -0.060 nan 8.270 nan 0.000 0.513 126 R N 0.449 120.980 120.500 0.052 0.000 3.193 126 R HA -0.063 4.277 4.340 -0.000 0.000 0.265 126 R C 0.565 176.885 176.300 0.034 0.000 1.067 126 R CA 0.835 56.970 56.100 0.058 0.000 0.707 126 R CB -2.857 27.478 30.300 0.059 0.000 1.251 126 R HN 0.278 nan 8.270 nan 0.000 0.401 127 V N -2.573 117.357 119.914 0.027 0.000 3.376 127 V HA 0.397 4.517 4.120 -0.000 0.000 0.313 127 V C 0.952 177.023 176.094 -0.038 0.000 1.393 127 V CA 0.201 62.499 62.300 -0.004 0.000 1.125 127 V CB -0.084 31.737 31.823 -0.004 0.000 1.037 127 V HN 0.444 nan 8.190 nan 0.000 0.440 128 M N 0.688 120.268 119.600 -0.034 0.000 4.043 128 M HA -0.224 4.256 4.480 -0.000 0.000 0.157 128 M C 0.755 176.927 176.300 -0.213 0.000 1.531 128 M CA 0.644 55.845 55.300 -0.165 0.000 1.096 128 M CB -0.895 31.555 32.600 -0.249 0.000 1.346 128 M HN 0.670 nan 8.290 nan 0.000 0.195 129 F N 2.179 122.131 119.950 0.005 0.000 2.063 129 F HA -0.309 4.218 4.527 0.000 0.000 0.297 129 F C 1.853 177.633 175.800 -0.033 0.000 1.099 129 F CA 2.062 60.060 58.000 -0.004 0.000 1.220 129 F CB -0.833 38.179 39.000 0.020 0.000 0.972 129 F HN 0.608 nan 8.300 nan 0.000 0.487 130 R N 0.820 120.840 120.500 -0.800 0.000 2.249 130 R HA -0.259 4.081 4.340 -0.000 0.000 0.229 130 R C 2.319 178.462 176.300 -0.261 0.000 1.104 130 R CA 2.587 58.418 56.100 -0.450 0.000 0.876 130 R CB -0.890 29.072 30.300 -0.563 0.000 0.871 130 R HN 0.364 nan 8.270 nan 0.000 0.426 131 R N 0.122 120.482 120.500 -0.233 0.000 2.139 131 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 131 R C 2.353 178.576 176.300 -0.129 0.000 1.145 131 R CA 1.312 57.319 56.100 -0.155 0.000 0.976 131 R CB -0.465 29.764 30.300 -0.118 0.000 0.866 131 R HN 0.382 nan 8.270 nan 0.000 0.449 132 A N 2.051 124.807 122.820 -0.106 0.000 1.873 132 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 132 A C 2.303 179.842 177.584 -0.075 0.000 1.186 132 A CA 1.637 53.638 52.037 -0.060 0.000 0.616 132 A CB -0.430 18.564 19.000 -0.010 0.000 0.823 132 A HN 0.322 nan 8.150 nan 0.000 0.442 133 M N -1.519 118.019 119.600 -0.103 0.000 2.123 133 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 133 M C 2.066 178.203 176.300 -0.273 0.000 1.069 133 M CA 2.035 57.250 55.300 -0.142 0.000 1.133 133 M CB -0.753 31.776 32.600 -0.119 0.000 1.356 133 M HN 0.206 nan 8.290 nan 0.000 0.415 134 K N 1.549 121.672 120.400 -0.462 0.000 2.049 134 K HA -0.242 4.078 4.320 -0.000 0.000 0.219 134 K C 2.081 178.584 176.600 -0.161 0.000 1.056 134 K CA 2.370 58.417 56.287 -0.399 0.000 0.946 134 K CB -0.580 31.745 32.500 -0.291 0.000 0.723 134 K HN 0.451 nan 8.250 nan 0.000 0.453 135 R N -0.221 120.208 120.500 -0.119 0.000 2.103 135 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 135 R C 2.347 178.622 176.300 -0.042 0.000 1.132 135 R CA 1.890 57.953 56.100 -0.063 0.000 0.925 135 R CB -0.638 29.630 30.300 -0.053 0.000 0.842 135 R HN 0.388 nan 8.270 nan 0.000 0.430 136 A N -0.035 122.760 122.820 -0.042 0.000 2.159 136 A HA -0.182 4.138 4.320 -0.000 0.000 0.222 136 A C 2.054 179.641 177.584 0.004 0.000 1.163 136 A CA 1.932 53.960 52.037 -0.015 0.000 0.664 136 A CB -0.490 18.504 19.000 -0.010 0.000 0.803 136 A HN 0.262 nan 8.150 nan 0.000 0.470 137 V N -1.577 118.336 119.914 -0.002 0.000 2.326 137 V HA -0.193 3.927 4.120 -0.000 0.000 0.237 137 V C 2.338 178.449 176.094 0.027 0.000 1.044 137 V CA 1.635 63.954 62.300 0.031 0.000 1.035 137 V CB -1.182 30.671 31.823 0.050 0.000 0.675 137 V HN 0.492 nan 8.190 nan 0.000 0.470 138 Q N 1.977 121.787 119.800 0.017 0.000 2.066 138 Q HA -0.242 4.098 4.340 -0.000 0.000 0.216 138 Q C 1.135 177.144 176.000 0.015 0.000 1.035 138 Q CA 2.165 57.977 55.803 0.015 0.000 0.897 138 Q CB -0.727 28.014 28.738 0.005 0.000 1.010 138 Q HN 0.891 nan 8.270 nan 0.000 0.416 139 N N -0.582 118.123 118.700 0.008 0.000 2.744 139 N HA 0.220 4.960 4.740 -0.000 0.000 0.290 139 N C -0.128 175.391 175.510 0.015 0.000 1.206 139 N CA 0.521 53.576 53.050 0.008 0.000 1.119 139 N CB 0.919 39.408 38.487 0.002 0.000 1.449 139 N HN 0.306 nan 8.380 nan 0.000 0.514 140 A N 1.529 124.363 122.820 0.023 0.000 1.902 140 A HA -0.004 4.316 4.320 -0.000 0.000 0.171 140 A C 1.267 178.873 177.584 0.037 0.000 2.094 140 A CA -0.188 51.868 52.037 0.033 0.000 1.626 140 A CB 0.003 19.031 19.000 0.046 0.000 1.568 140 A HN 0.322 nan 8.150 nan 0.000 0.280 141 M N 0.233 119.855 119.600 0.038 0.000 2.428 141 M HA 0.274 4.754 4.480 -0.000 0.000 0.239 141 M C 1.614 177.930 176.300 0.026 0.000 1.121 141 M CA 0.630 55.953 55.300 0.038 0.000 1.019 141 M CB -0.315 32.312 32.600 0.045 0.000 1.485 141 M HN 0.610 nan 8.290 nan 0.000 0.484 142 R N 0.677 121.189 120.500 0.020 0.000 2.033 142 R HA 0.061 4.401 4.340 -0.000 0.000 0.219 142 R C 0.299 176.605 176.300 0.010 0.000 1.223 142 R CA 0.570 56.678 56.100 0.013 0.000 0.971 142 R CB -0.117 30.189 30.300 0.010 0.000 0.855 142 R HN 0.105 nan 8.270 nan 0.000 0.452 143 L N 2.535 123.763 121.223 0.008 0.000 2.450 143 L HA 0.152 4.492 4.340 -0.000 0.000 0.256 143 L C 0.802 177.674 176.870 0.003 0.000 1.374 143 L CA 1.263 56.105 54.840 0.005 0.000 1.210 143 L CB -0.127 41.934 42.059 0.004 0.000 1.394 143 L HN 0.707 nan 8.230 nan 0.000 0.438 144 G N 1.563 110.364 108.800 0.001 0.000 2.552 144 G HA2 0.166 4.126 3.960 -0.000 0.000 0.265 144 G HA3 0.166 4.126 3.960 -0.000 0.000 0.265 144 G C 0.158 175.057 174.900 -0.001 0.000 1.234 144 G CA -0.406 44.691 45.100 -0.005 0.000 0.944 144 G HN 1.677 nan 8.290 nan 0.000 0.568 145 A N -2.391 120.417 122.820 -0.019 0.000 2.438 145 A HA 0.206 4.526 4.320 -0.000 0.000 0.686 145 A C 0.523 178.117 177.584 0.017 0.000 0.140 145 A CA 1.976 54.004 52.037 -0.015 0.000 0.026 145 A CB -1.042 17.971 19.000 0.021 0.000 3.973 145 A HN 1.845 nan 8.150 nan 0.000 0.548 146 K N 0.190 120.619 120.400 0.049 0.000 2.477 146 K HA 0.445 4.765 4.320 -0.000 0.000 0.208 146 K C 0.470 177.266 176.600 0.327 0.000 1.117 146 K CA 0.655 57.042 56.287 0.167 0.000 1.039 146 K CB 1.493 34.095 32.500 0.170 0.000 0.937 146 K HN 1.936 nan 8.250 nan 0.000 0.570 147 G N 1.651 110.636 108.800 0.307 0.000 2.524 147 G HA2 0.408 4.368 3.960 -0.000 0.000 0.306 147 G HA3 0.408 4.368 3.960 -0.000 0.000 0.306 147 G C -2.201 172.838 174.900 0.231 0.000 1.420 147 G CA -0.549 44.716 45.100 0.275 0.000 1.086 147 G HN 0.018 nan 8.290 nan 0.000 0.591 148 I N 1.202 121.873 120.570 0.169 0.000 2.582 148 I HA 0.858 5.028 4.170 -0.000 0.000 0.292 148 I C -1.231 174.998 176.117 0.188 0.000 1.066 148 I CA -1.502 59.905 61.300 0.177 0.000 1.053 148 I CB 2.077 40.157 38.000 0.134 0.000 1.241 148 I HN 0.324 nan 8.210 nan 0.000 0.421 149 K N 7.982 128.542 120.400 0.267 0.000 2.716 149 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 149 K C -1.555 175.335 176.600 0.482 0.000 1.004 149 K CA -0.412 56.065 56.287 0.317 0.000 0.968 149 K CB 1.333 33.982 32.500 0.247 0.000 1.214 149 K HN 0.590 nan 8.250 nan 0.000 0.476 150 V N -0.061 120.067 119.914 0.357 0.000 3.134 150 V HA 0.689 4.809 4.120 -0.000 0.000 0.313 150 V C -0.381 175.966 176.094 0.421 0.000 1.069 150 V CA -0.310 62.185 62.300 0.325 0.000 1.048 150 V CB 1.636 33.559 31.823 0.167 0.000 1.119 150 V HN 0.816 nan 8.190 nan 0.000 0.461 151 E N 1.553 121.964 120.200 0.352 0.000 2.454 151 E HA 0.356 4.706 4.350 -0.000 0.000 0.315 151 E C -1.488 175.242 176.600 0.218 0.000 0.907 151 E CA -0.546 56.080 56.400 0.378 0.000 0.797 151 E CB 2.050 32.074 29.700 0.540 0.000 1.396 151 E HN 1.212 nan 8.360 nan 0.000 0.389 152 V N 2.095 122.112 119.914 0.171 0.000 2.567 152 V HA 0.855 4.975 4.120 -0.000 0.000 0.289 152 V C -0.536 175.567 176.094 0.015 0.000 1.049 152 V CA 0.127 62.468 62.300 0.069 0.000 0.969 152 V CB 1.366 33.218 31.823 0.049 0.000 0.995 152 V HN 0.595 nan 8.190 nan 0.000 0.471 153 S N 2.844 118.531 115.700 -0.021 0.000 2.540 153 S HA 1.018 5.488 4.470 -0.000 0.000 0.275 153 S C -0.008 174.552 174.600 -0.066 0.000 1.123 153 S CA -0.115 58.056 58.200 -0.048 0.000 0.907 153 S CB 1.233 64.429 63.200 -0.008 0.000 1.081 153 S HN 2.443 nan 8.310 nan 0.000 0.476 154 G N 1.558 110.305 108.800 -0.088 0.000 2.302 154 G HA2 0.102 4.062 3.960 -0.000 0.000 0.276 154 G HA3 0.102 4.062 3.960 -0.000 0.000 0.276 154 G C -1.481 173.363 174.900 -0.093 0.000 1.316 154 G CA -1.250 43.809 45.100 -0.068 0.000 0.988 154 G HN 0.642 nan 8.290 nan 0.000 0.479 155 R N 1.009 121.477 120.500 -0.054 0.000 3.491 155 R HA 0.095 4.435 4.340 -0.000 0.000 0.186 155 R C 0.580 176.828 176.300 -0.086 0.000 1.737 155 R CA -0.004 56.055 56.100 -0.069 0.000 1.218 155 R CB -1.191 29.085 30.300 -0.039 0.000 1.301 155 R HN 0.398 nan 8.270 nan 0.000 0.703 156 L N 1.416 122.531 121.223 -0.181 0.000 2.534 156 L HA -0.040 4.300 4.340 -0.000 0.000 0.271 156 L C 1.642 178.558 176.870 0.075 0.000 1.178 156 L CA 0.745 55.399 54.840 -0.310 0.000 0.907 156 L CB 0.230 41.690 42.059 -0.998 0.000 1.164 156 L HN 0.790 nan 8.230 nan 0.000 0.482 157 G N 2.772 111.755 108.800 0.305 0.000 2.458 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.237 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.237 157 G C 0.789 175.742 174.900 0.090 0.000 1.113 157 G CA 0.130 45.399 45.100 0.282 0.000 0.655 157 G HN 1.467 nan 8.290 nan 0.000 0.513 158 G N -0.935 107.836 108.800 -0.048 0.000 2.321 158 G HA2 0.487 4.447 3.960 -0.000 0.000 0.219 158 G HA3 0.487 4.447 3.960 -0.000 0.000 0.219 158 G C 0.274 174.945 174.900 -0.381 0.000 1.057 158 G CA 0.988 45.880 45.100 -0.347 0.000 0.849 158 G HN 2.096 nan 8.290 nan 0.000 0.520 159 A N -0.168 122.531 122.820 -0.202 0.000 2.332 159 A HA 0.754 5.074 4.320 -0.000 0.000 0.258 159 A C 1.199 178.689 177.584 -0.156 0.000 1.087 159 A CA 0.940 52.895 52.037 -0.138 0.000 0.802 159 A CB 0.712 19.673 19.000 -0.065 0.000 1.042 159 A HN 0.473 nan 8.150 nan 0.000 0.489 160 E N 0.296 120.435 120.200 -0.101 0.000 2.007 160 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 160 E C 0.840 177.411 176.600 -0.048 0.000 0.999 160 E CA 1.395 57.754 56.400 -0.069 0.000 0.811 160 E CB -0.091 29.586 29.700 -0.038 0.000 0.762 160 E HN 0.688 nan 8.360 nan 0.000 0.450 161 I N -0.389 120.158 120.570 -0.039 0.000 2.385 161 I HA 0.543 4.713 4.170 -0.000 0.000 0.294 161 I C -0.220 175.873 176.117 -0.040 0.000 0.988 161 I CA -1.164 60.117 61.300 -0.030 0.000 1.265 161 I CB 0.405 38.392 38.000 -0.021 0.000 1.388 161 I HN 0.057 nan 8.210 nan 0.000 0.480 162 A N 7.210 130.007 122.820 -0.039 0.000 2.340 162 A HA 0.690 5.010 4.320 -0.000 0.000 0.268 162 A C 0.603 178.153 177.584 -0.055 0.000 1.100 162 A CA -0.535 51.471 52.037 -0.052 0.000 0.803 162 A CB 0.597 19.572 19.000 -0.042 0.000 1.043 162 A HN 0.964 nan 8.150 nan 0.000 0.488 163 R N 0.096 120.550 120.500 -0.076 0.000 3.066 163 R HA 0.871 5.210 4.340 -0.000 0.000 0.143 163 R C -0.628 175.619 176.300 -0.089 0.000 1.187 163 R CA 0.101 56.156 56.100 -0.074 0.000 0.722 163 R CB 0.640 30.905 30.300 -0.058 0.000 1.366 163 R HN 0.847 nan 8.270 nan 0.000 0.421 164 T N 0.130 114.633 114.554 -0.085 0.000 3.956 164 T HA 0.075 4.425 4.350 -0.000 0.000 0.245 164 T C -1.602 173.113 174.700 0.025 0.000 0.606 164 T CA -0.485 61.579 62.100 -0.061 0.000 0.889 164 T CB 0.072 68.901 68.868 -0.065 0.000 1.307 164 T HN 0.575 nan 8.240 nan 0.000 0.481 165 E N 2.187 122.469 120.200 0.136 0.000 2.345 165 E HA 0.516 4.866 4.350 -0.000 0.000 0.259 165 E C 0.545 177.539 176.600 0.658 0.000 1.117 165 E CA -0.356 56.334 56.400 0.484 0.000 0.913 165 E CB 1.074 31.048 29.700 0.456 0.000 1.057 165 E HN 0.824 nan 8.360 nan 0.000 0.432 166 W N -0.295 121.129 121.300 0.206 0.000 4.386 166 W HA 0.266 4.926 4.660 0.000 0.000 0.195 166 W C -0.693 176.048 176.519 0.370 0.000 1.368 166 W CA -0.569 56.914 57.345 0.231 0.000 2.422 166 W CB 0.330 29.874 29.460 0.141 0.000 1.149 166 W HN 0.451 nan 8.180 nan 0.000 0.805 167 Y N 2.155 122.189 120.300 -0.443 0.000 2.561 167 Y HA -0.172 4.378 4.550 -0.000 0.000 0.022 167 Y C 0.146 175.935 175.900 -0.185 0.000 1.761 167 Y CA 0.164 58.057 58.100 -0.345 0.000 1.381 167 Y CB -0.461 37.939 38.460 -0.100 0.000 2.030 167 Y HN 0.525 nan 8.280 nan 0.000 0.262 168 R N 1.910 122.350 120.500 -0.099 0.000 2.855 168 R HA 0.871 5.211 4.340 -0.000 0.000 0.266 168 R C -1.657 174.650 176.300 0.012 0.000 1.034 168 R CA -0.868 55.233 56.100 0.002 0.000 0.944 168 R CB 2.368 32.646 30.300 -0.037 0.000 1.219 168 R HN 0.503 nan 8.270 nan 0.000 0.474 169 E N 0.626 120.851 120.200 0.043 0.000 2.558 169 E HA 0.444 4.794 4.350 -0.000 0.000 0.345 169 E C -1.100 175.533 176.600 0.056 0.000 0.928 169 E CA 0.657 57.082 56.400 0.041 0.000 0.774 169 E CB 1.190 30.928 29.700 0.065 0.000 1.462 169 E HN 1.043 nan 8.360 nan 0.000 0.387 170 G N 2.835 111.655 108.800 0.032 0.000 2.396 170 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.254 170 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.254 170 G C -1.271 173.624 174.900 -0.009 0.000 1.248 170 G CA -0.471 44.656 45.100 0.044 0.000 1.033 170 G HN 0.576 nan 8.290 nan 0.000 0.502 171 R N -0.800 119.669 120.500 -0.053 0.000 2.246 171 R HA 0.634 4.974 4.340 -0.000 0.000 0.332 171 R C -0.608 175.451 176.300 -0.402 0.000 0.974 171 R CA -0.802 55.172 56.100 -0.211 0.000 0.837 171 R CB 1.698 31.846 30.300 -0.254 0.000 1.145 171 R HN 0.605 nan 8.270 nan 0.000 0.467 172 V N 3.559 123.320 119.914 -0.255 0.000 2.260 172 V HA 0.223 4.343 4.120 -0.000 0.000 0.262 172 V C -1.928 174.024 176.094 -0.236 0.000 1.163 172 V CA -1.763 60.406 62.300 -0.218 0.000 1.194 172 V CB 0.376 32.155 31.823 -0.074 0.000 1.339 172 V HN 0.794 nan 8.190 nan 0.000 0.492 173 P HA -0.004 nan 4.420 nan 0.000 0.250 173 P C 0.988 178.210 177.300 -0.130 0.000 1.198 173 P CA 0.125 63.112 63.100 -0.187 0.000 1.118 173 P CB 0.732 32.308 31.700 -0.208 0.000 1.208 174 L N 2.055 123.177 121.223 -0.167 0.000 2.353 174 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 174 L C 1.657 178.337 176.870 -0.318 0.000 1.133 174 L CA 1.856 56.529 54.840 -0.278 0.000 0.798 174 L CB -1.272 40.530 42.059 -0.429 0.000 0.922 174 L HN 0.435 nan 8.230 nan 0.000 0.445 175 H N -1.835 117.179 119.070 -0.094 0.000 2.557 175 H HA 0.084 4.640 4.556 -0.000 0.000 0.281 175 H C 0.628 175.930 175.328 -0.044 0.000 0.990 175 H CA 0.063 56.071 56.048 -0.066 0.000 1.278 175 H CB 0.228 29.950 29.762 -0.067 0.000 1.451 175 H HN 0.055 nan 8.280 nan 0.000 0.516 176 T N 2.722 117.316 114.554 0.066 0.000 2.751 176 T HA 0.032 4.382 4.350 -0.000 0.000 0.279 176 T C 0.542 175.263 174.700 0.036 0.000 0.941 176 T CA 0.016 62.141 62.100 0.041 0.000 1.192 176 T CB -0.136 68.746 68.868 0.023 0.000 0.883 176 T HN 0.213 nan 8.240 nan 0.000 0.534 177 L N 4.779 126.023 121.223 0.034 0.000 2.858 177 L HA 0.147 4.487 4.340 -0.000 0.000 0.243 177 L C 1.397 178.287 176.870 0.032 0.000 1.416 177 L CA 0.266 55.121 54.840 0.025 0.000 1.182 177 L CB -0.783 41.289 42.059 0.022 0.000 1.564 177 L HN 0.675 nan 8.230 nan 0.000 0.436 178 R N -2.216 118.313 120.500 0.050 0.000 2.289 178 R HA 0.166 4.506 4.340 -0.000 0.000 0.176 178 R C 0.264 176.623 176.300 0.099 0.000 0.625 178 R CA 0.369 56.505 56.100 0.059 0.000 0.896 178 R CB -0.846 29.485 30.300 0.051 0.000 1.430 178 R HN -0.013 nan 8.270 nan 0.000 0.473 179 A N 2.518 125.427 122.820 0.149 0.000 3.019 179 A HA 0.178 4.498 4.320 -0.000 0.000 0.262 179 A C -0.031 177.717 177.584 0.273 0.000 1.509 179 A CA 0.091 52.313 52.037 0.310 0.000 1.159 179 A CB -0.742 18.494 19.000 0.395 0.000 1.042 179 A HN 0.424 nan 8.150 nan 0.000 0.641 180 D N 0.258 120.724 120.400 0.110 0.000 6.610 180 D HA -0.225 4.415 4.640 -0.000 0.000 0.176 180 D C -0.393 175.963 176.300 0.093 0.000 1.245 180 D CA 0.940 54.972 54.000 0.054 0.000 0.811 180 D CB -0.712 40.080 40.800 -0.013 0.000 1.423 180 D HN 0.533 nan 8.370 nan 0.000 0.787 181 I N 1.456 122.119 120.570 0.154 0.000 2.395 181 I HA 0.037 4.207 4.170 -0.000 0.000 0.282 181 I C 0.895 177.116 176.117 0.172 0.000 1.107 181 I CA -0.797 60.627 61.300 0.207 0.000 1.210 181 I CB 0.457 38.609 38.000 0.254 0.000 1.456 181 I HN 0.070 nan 8.210 nan 0.000 0.504 182 D N 4.433 124.904 120.400 0.119 0.000 2.449 182 D HA -0.041 4.599 4.640 -0.000 0.000 0.236 182 D C -1.064 175.319 176.300 0.137 0.000 1.149 182 D CA 0.897 54.951 54.000 0.089 0.000 0.878 182 D CB 0.897 41.715 40.800 0.029 0.000 1.198 182 D HN 0.348 nan 8.370 nan 0.000 0.446 183 Y N 1.973 122.216 120.300 -0.095 0.000 2.442 183 Y HA 0.396 4.946 4.550 -0.000 0.000 0.330 183 Y C -1.693 174.058 175.900 -0.248 0.000 1.100 183 Y CA -0.894 57.039 58.100 -0.278 0.000 1.034 183 Y CB 1.184 39.427 38.460 -0.361 0.000 1.285 183 Y HN 0.353 nan 8.280 nan 0.000 0.440 184 N N 1.867 120.017 118.700 -0.916 0.000 2.329 184 N HA 0.610 5.350 4.740 -0.000 0.000 0.282 184 N C -1.774 173.276 175.510 -0.766 0.000 1.198 184 N CA -0.579 52.033 53.050 -0.730 0.000 0.790 184 N CB 2.308 40.592 38.487 -0.338 0.000 1.579 184 N HN 0.621 nan 8.380 nan 0.000 0.475 185 T N 0.367 114.619 114.554 -0.505 0.000 2.837 185 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 185 T C -0.631 173.941 174.700 -0.213 0.000 0.984 185 T CA -0.549 61.345 62.100 -0.342 0.000 1.049 185 T CB 1.174 69.920 68.868 -0.204 0.000 0.947 185 T HN 0.306 nan 8.240 nan 0.000 0.472 186 S N 1.324 116.920 115.700 -0.174 0.000 2.562 186 S HA 0.382 4.852 4.470 -0.000 0.000 0.274 186 S C -0.950 173.584 174.600 -0.110 0.000 1.160 186 S CA -0.771 57.355 58.200 -0.123 0.000 0.933 186 S CB 1.385 64.517 63.200 -0.113 0.000 1.100 186 S HN 0.744 nan 8.310 nan 0.000 0.468 187 E N 1.552 121.680 120.200 -0.119 0.000 3.029 187 E HA 0.852 5.202 4.350 -0.000 0.000 0.249 187 E C -0.676 175.822 176.600 -0.170 0.000 1.089 187 E CA -0.992 55.314 56.400 -0.157 0.000 1.089 187 E CB 1.278 30.844 29.700 -0.224 0.000 1.428 187 E HN 0.765 nan 8.360 nan 0.000 0.555 188 A N 1.275 123.946 122.820 -0.248 0.000 2.495 188 A HA 0.195 4.515 4.320 -0.000 0.000 0.297 188 A C -1.637 175.842 177.584 -0.175 0.000 1.036 188 A CA -0.691 51.245 52.037 -0.169 0.000 0.982 188 A CB 0.217 19.184 19.000 -0.055 0.000 1.476 188 A HN 0.544 nan 8.150 nan 0.000 0.393 189 H N 2.751 121.831 119.070 0.017 0.000 3.157 189 H HA 0.253 4.809 4.556 -0.000 0.000 0.260 189 H C 0.557 175.898 175.328 0.021 0.000 1.232 189 H CA 0.829 56.886 56.048 0.016 0.000 1.488 189 H CB 0.220 29.986 29.762 0.006 0.000 1.548 189 H HN 0.633 nan 8.280 nan 0.000 0.487 190 T N 1.384 116.010 114.554 0.119 0.000 2.880 190 T HA 0.071 4.421 4.350 -0.000 0.000 0.279 190 T C 1.633 176.363 174.700 0.049 0.000 0.990 190 T CA -0.612 61.551 62.100 0.106 0.000 0.938 190 T CB 0.888 69.847 68.868 0.153 0.000 1.206 190 T HN 0.430 nan 8.240 nan 0.000 0.573 191 T N 0.238 114.778 114.554 -0.023 0.000 2.995 191 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 191 T C 0.563 174.981 174.700 -0.470 0.000 1.091 191 T CA 1.364 63.262 62.100 -0.336 0.000 1.128 191 T CB -0.303 68.165 68.868 -0.666 0.000 0.891 191 T HN 0.588 nan 8.240 nan 0.000 0.492 192 Y N 0.272 120.593 120.300 0.034 0.000 2.588 192 Y HA 0.553 5.103 4.550 -0.000 0.000 0.247 192 Y C 1.195 177.111 175.900 0.026 0.000 1.157 192 Y CA -0.555 57.561 58.100 0.027 0.000 1.215 192 Y CB 0.728 39.202 38.460 0.024 0.000 1.245 192 Y HN 0.281 nan 8.280 nan 0.000 0.534 193 G N -0.067 108.822 108.800 0.148 0.000 2.369 193 G HA2 0.224 4.184 3.960 -0.000 0.000 0.295 193 G HA3 0.224 4.184 3.960 -0.000 0.000 0.295 193 G C -1.467 173.485 174.900 0.087 0.000 1.298 193 G CA -0.688 44.475 45.100 0.106 0.000 0.940 193 G HN 0.308 nan 8.290 nan 0.000 0.536 194 V N -1.094 118.852 119.914 0.052 0.000 2.461 194 V HA 0.719 4.839 4.120 -0.000 0.000 0.275 194 V C 0.666 176.748 176.094 -0.020 0.000 1.047 194 V CA -0.744 61.549 62.300 -0.012 0.000 0.955 194 V CB 1.161 32.953 31.823 -0.051 0.000 0.988 194 V HN 0.689 nan 8.190 nan 0.000 0.471 195 I N 4.997 125.546 120.570 -0.035 0.000 2.306 195 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 195 I C 1.148 177.234 176.117 -0.051 0.000 1.036 195 I CA -0.013 61.268 61.300 -0.031 0.000 1.221 195 I CB 1.074 39.068 38.000 -0.010 0.000 1.385 195 I HN 0.913 nan 8.210 nan 0.000 0.472 196 G N 5.729 114.503 108.800 -0.042 0.000 2.432 196 G HA2 0.449 4.409 3.960 -0.000 0.000 0.257 196 G HA3 0.449 4.409 3.960 -0.000 0.000 0.257 196 G C -0.584 174.299 174.900 -0.029 0.000 1.238 196 G CA -0.150 44.925 45.100 -0.043 0.000 0.838 196 G HN 0.373 nan 8.290 nan 0.000 0.547 197 V N 2.492 122.376 119.914 -0.050 0.000 2.482 197 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 197 V C -0.277 175.749 176.094 -0.113 0.000 1.026 197 V CA -0.869 61.404 62.300 -0.046 0.000 0.856 197 V CB 1.621 33.418 31.823 -0.044 0.000 1.001 197 V HN 0.776 nan 8.190 nan 0.000 0.424 198 K N 3.419 123.754 120.400 -0.108 0.000 2.182 198 K HA 0.835 5.155 4.320 -0.000 0.000 0.262 198 K C -0.727 175.631 176.600 -0.403 0.000 0.957 198 K CA -0.692 55.390 56.287 -0.342 0.000 0.842 198 K CB 2.419 34.743 32.500 -0.294 0.000 1.099 198 K HN 0.591 nan 8.250 nan 0.000 0.438 199 V N -1.425 118.126 119.914 -0.606 0.000 2.735 199 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 199 V C -1.322 174.578 176.094 -0.324 0.000 1.061 199 V CA -0.878 61.241 62.300 -0.300 0.000 0.913 199 V CB 1.433 33.150 31.823 -0.178 0.000 1.005 199 V HN 0.719 nan 8.190 nan 0.000 0.428 200 W N 4.093 125.507 121.300 0.189 0.000 2.830 200 W HA 0.728 5.388 4.660 -0.000 0.000 0.335 200 W C -1.221 175.375 176.519 0.129 0.000 1.043 200 W CA -0.713 56.739 57.345 0.179 0.000 1.239 200 W CB 2.277 31.815 29.460 0.129 0.000 1.378 200 W HN 0.538 nan 8.180 nan 0.000 0.456 201 I N 3.824 124.579 120.570 0.309 0.000 2.533 201 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 201 I C -1.147 175.121 176.117 0.251 0.000 1.056 201 I CA -0.953 60.486 61.300 0.232 0.000 1.057 201 I CB 2.523 40.601 38.000 0.131 0.000 1.240 201 I HN 0.155 nan 8.210 nan 0.000 0.423 202 F N 6.885 126.888 119.950 0.088 0.000 2.375 202 F HA 0.436 4.963 4.527 -0.000 0.000 0.361 202 F C 0.617 176.444 175.800 0.045 0.000 1.117 202 F CA -0.301 57.736 58.000 0.061 0.000 1.037 202 F CB 1.038 40.068 39.000 0.051 0.000 1.192 202 F HN 0.371 nan 8.300 nan 0.000 0.452 203 K N 3.412 123.509 120.400 -0.504 0.000 2.099 203 K HA 0.381 4.701 4.320 -0.000 0.000 0.203 203 K C 0.774 176.939 176.600 -0.724 0.000 1.047 203 K CA 0.628 56.639 56.287 -0.460 0.000 0.963 203 K CB 0.187 32.554 32.500 -0.222 0.000 0.759 203 K HN 0.782 nan 8.250 nan 0.000 0.451 204 G N -0.546 107.711 108.800 -0.905 0.000 2.687 204 G HA2 0.151 4.111 3.960 -0.000 0.000 0.291 204 G HA3 0.151 4.111 3.960 -0.000 0.000 0.291 204 G C -0.487 174.214 174.900 -0.332 0.000 1.420 204 G CA -0.548 44.186 45.100 -0.610 0.000 0.796 204 G HN -0.148 nan 8.290 nan 0.000 0.485 205 E N -0.502 119.701 120.200 0.005 0.000 1.983 205 E HA 0.016 4.366 4.350 -0.000 0.000 0.202 205 E C 1.215 177.880 176.600 0.109 0.000 0.944 205 E CA 0.004 56.511 56.400 0.179 0.000 0.903 205 E CB -0.033 29.749 29.700 0.136 0.000 0.843 205 E HN 0.407 nan 8.360 nan 0.000 0.542 206 I N 0.000 120.607 120.570 0.062 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.328 61.300 0.046 0.000 1.566 206 I CB 0.000 38.020 38.000 0.034 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494