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 2ac7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVHIEAKQGE IAESILLPGD PLRAKYIAET FLEDVTCYNN VRGMLGFTGT DATA SEQUENCE YKGKRVSVQG TGMGVPSISI YVNELIQSYG VKNLIRVGTC GAIQKDVKVR DATA SEQUENCE DVIIAMTACT DSNMNRLTFP GFDFAPAANF DLLKKAYDAG TEKGLHVRVG DATA SEQUENCE NVLTADVFYR ESMDMVKKLG DYGVLAVEME TTALYTLAAK YGVNALSVLT DATA SEQUENCE VSDHIXXXXX XXXXXXQTTF NEMIEIALDA A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.255 58.200 0.091 0.000 1.107 2 S CB 0.000 63.313 63.200 0.189 0.000 0.593 3 V N 1.261 121.170 119.914 -0.010 0.000 2.332 3 V HA -0.142 3.979 4.120 0.001 0.000 0.248 3 V C 1.697 177.600 176.094 -0.319 0.000 1.055 3 V CA 2.080 64.264 62.300 -0.195 0.000 1.038 3 V CB -1.061 30.586 31.823 -0.293 0.000 0.651 3 V HN 0.889 nan 8.190 nan 0.000 0.450 4 H N -1.753 117.328 119.070 0.018 0.000 2.755 4 H HA 0.447 5.004 4.556 0.001 0.000 0.273 4 H C 0.118 175.545 175.328 0.165 0.000 1.055 4 H CA 0.021 56.092 56.048 0.040 0.000 1.191 4 H CB 0.953 30.629 29.762 -0.143 0.000 1.536 4 H HN 0.351 nan 8.280 nan 0.000 0.529 5 I N 1.979 122.700 120.570 0.251 0.000 2.512 5 I HA 0.038 4.209 4.170 0.001 0.000 0.287 5 I C 0.759 177.001 176.117 0.208 0.000 1.069 5 I CA -0.416 61.032 61.300 0.247 0.000 1.056 5 I CB 2.280 40.417 38.000 0.228 0.000 1.229 5 I HN 0.135 nan 8.210 nan 0.000 0.429 6 E N 4.939 125.235 120.200 0.161 0.000 2.437 6 E HA 0.294 4.645 4.350 0.001 0.000 0.189 6 E C 0.449 177.138 176.600 0.148 0.000 1.054 6 E CA -0.333 56.146 56.400 0.132 0.000 0.874 6 E CB 0.553 30.302 29.700 0.081 0.000 1.011 6 E HN 0.604 nan 8.360 nan 0.000 0.474 7 A N 1.790 124.706 122.820 0.160 0.000 2.445 7 A HA 0.156 4.477 4.320 0.001 0.000 0.242 7 A C 0.024 177.737 177.584 0.215 0.000 1.075 7 A CA -0.287 51.806 52.037 0.094 0.000 0.777 7 A CB 0.389 19.203 19.000 -0.310 0.000 1.013 7 A HN 0.181 nan 8.150 nan 0.000 0.493 8 K N 1.458 121.941 120.400 0.138 0.000 2.168 8 K HA 0.168 4.489 4.320 0.001 0.000 0.258 8 K C -0.077 176.625 176.600 0.169 0.000 1.010 8 K CA -0.572 55.791 56.287 0.127 0.000 0.929 8 K CB 0.373 32.914 32.500 0.069 0.000 0.998 8 K HN 0.668 nan 8.250 nan 0.000 0.479 9 Q N 0.484 120.340 119.800 0.094 0.000 2.269 9 Q HA -0.041 4.300 4.340 0.001 0.000 0.300 9 Q C 1.046 177.083 176.000 0.063 0.000 1.070 9 Q CA 1.452 57.288 55.803 0.055 0.000 0.957 9 Q CB 0.571 29.293 28.738 -0.026 0.000 1.131 9 Q HN 1.015 nan 8.270 nan 0.000 0.377 10 G N 3.065 111.913 108.800 0.079 0.000 2.195 10 G HA2 -0.311 3.650 3.960 0.001 0.000 0.246 10 G HA3 -0.311 3.650 3.960 0.001 0.000 0.246 10 G C 0.783 175.692 174.900 0.014 0.000 0.984 10 G CA 0.376 45.500 45.100 0.039 0.000 0.633 10 G HN 0.616 nan 8.290 nan 0.000 0.525 11 E N -0.267 119.929 120.200 -0.007 0.000 2.285 11 E HA 0.181 4.532 4.350 0.001 0.000 0.194 11 E C 0.948 177.427 176.600 -0.201 0.000 0.997 11 E CA 0.353 56.712 56.400 -0.069 0.000 0.845 11 E CB 0.208 29.870 29.700 -0.063 0.000 0.782 11 E HN 0.630 nan 8.360 nan 0.000 0.491 12 I N 1.399 121.792 120.570 -0.295 0.000 2.359 12 I HA 0.244 4.415 4.170 0.001 0.000 0.294 12 I C 0.246 176.295 176.117 -0.114 0.000 0.987 12 I CA -0.881 60.193 61.300 -0.377 0.000 1.225 12 I CB 1.399 39.014 38.000 -0.641 0.000 1.366 12 I HN -0.082 nan 8.210 nan 0.000 0.466 13 A N 5.096 127.889 122.820 -0.046 0.000 2.366 13 A HA 0.177 4.498 4.320 0.001 0.000 0.249 13 A C 1.030 178.622 177.584 0.013 0.000 1.084 13 A CA -0.165 51.876 52.037 0.007 0.000 0.794 13 A CB 0.256 19.279 19.000 0.039 0.000 1.034 13 A HN 0.868 nan 8.150 nan 0.000 0.491 14 E N 0.188 120.402 120.200 0.023 0.000 2.268 14 E HA -0.036 4.315 4.350 0.001 0.000 0.195 14 E C -0.050 176.569 176.600 0.032 0.000 0.995 14 E CA 0.812 57.228 56.400 0.028 0.000 0.836 14 E CB 0.098 29.814 29.700 0.026 0.000 0.763 14 E HN 0.509 nan 8.360 nan 0.000 0.491 15 S N 0.497 116.216 115.700 0.032 0.000 2.451 15 S HA 0.531 5.001 4.470 0.001 0.000 0.301 15 S C -0.413 174.208 174.600 0.036 0.000 1.116 15 S CA -0.558 57.661 58.200 0.031 0.000 1.093 15 S CB 1.619 64.835 63.200 0.027 0.000 1.017 15 S HN 0.126 nan 8.310 nan 0.000 0.482 16 I N 3.019 123.611 120.570 0.036 0.000 2.692 16 I HA 0.438 4.608 4.170 0.001 0.000 0.293 16 I C -1.953 174.186 176.117 0.035 0.000 1.200 16 I CA -0.954 60.374 61.300 0.048 0.000 1.036 16 I CB 1.339 39.379 38.000 0.065 0.000 1.258 16 I HN 0.410 nan 8.210 nan 0.000 0.421 17 L N 7.225 128.464 121.223 0.027 0.000 2.325 17 L HA 0.494 4.834 4.340 0.001 0.000 0.279 17 L C -0.644 176.252 176.870 0.042 0.000 1.054 17 L CA -0.116 54.731 54.840 0.012 0.000 0.804 17 L CB 1.441 43.478 42.059 -0.036 0.000 1.200 17 L HN 0.438 nan 8.230 nan 0.000 0.436 18 L N 5.448 126.697 121.223 0.044 0.000 2.495 18 L HA 0.376 4.717 4.340 0.001 0.000 0.248 18 L C -2.272 174.629 176.870 0.051 0.000 1.229 18 L CA -1.533 53.337 54.840 0.050 0.000 0.942 18 L CB 1.106 43.203 42.059 0.064 0.000 1.242 18 L HN 0.386 nan 8.230 nan 0.000 0.484 19 P HA 0.096 nan 4.420 nan 0.000 0.274 19 P C 0.796 178.117 177.300 0.035 0.000 1.231 19 P CA -0.112 63.036 63.100 0.080 0.000 0.790 19 P CB 1.685 33.462 31.700 0.128 0.000 0.951 20 G N 1.327 110.146 108.800 0.031 0.000 2.408 20 G HA2 -0.137 3.824 3.960 0.001 0.000 0.217 20 G HA3 -0.137 3.824 3.960 0.001 0.000 0.217 20 G C 0.347 175.236 174.900 -0.018 0.000 1.150 20 G CA 0.492 45.594 45.100 0.003 0.000 0.776 20 G HN 0.534 nan 8.290 nan 0.000 0.542 21 D N 0.270 120.665 120.400 -0.008 0.000 2.313 21 D HA 0.244 4.885 4.640 0.001 0.000 0.239 21 D C -1.100 175.199 176.300 -0.000 0.000 1.142 21 D CA -2.582 51.406 54.000 -0.020 0.000 0.847 21 D CB 2.085 42.862 40.800 -0.038 0.000 1.082 21 D HN 0.015 nan 8.370 nan 0.000 0.480 22 P HA -0.108 nan 4.420 nan 0.000 0.220 22 P C 1.655 178.998 177.300 0.072 0.000 1.148 22 P CA 0.655 63.759 63.100 0.006 0.000 0.803 22 P CB 0.442 32.121 31.700 -0.035 0.000 0.782 23 L N -0.888 120.363 121.223 0.047 0.000 2.275 23 L HA -0.032 4.309 4.340 0.001 0.000 0.215 23 L C 2.868 179.792 176.870 0.091 0.000 1.119 23 L CA 1.040 55.918 54.840 0.064 0.000 0.790 23 L CB -0.614 41.458 42.059 0.021 0.000 0.919 23 L HN -0.079 nan 8.230 nan 0.000 0.443 24 R N -0.032 120.513 120.500 0.075 0.000 2.119 24 R HA -0.015 4.326 4.340 0.001 0.000 0.222 24 R C 2.461 178.900 176.300 0.233 0.000 1.088 24 R CA 0.989 57.175 56.100 0.143 0.000 0.984 24 R CB -0.246 30.101 30.300 0.078 0.000 0.884 24 R HN 0.302 nan 8.270 nan 0.000 0.447 25 A N 1.777 124.704 122.820 0.178 0.000 1.902 25 A HA -0.228 4.093 4.320 0.001 0.000 0.217 25 A C 2.078 179.725 177.584 0.106 0.000 1.181 25 A CA 1.532 53.689 52.037 0.199 0.000 0.623 25 A CB -0.364 18.779 19.000 0.237 0.000 0.818 25 A HN 0.206 nan 8.150 nan 0.000 0.443 26 K N -1.703 118.773 120.400 0.126 0.000 2.032 26 K HA -0.226 4.095 4.320 0.001 0.000 0.209 26 K C 1.969 178.456 176.600 -0.189 0.000 1.048 26 K CA 1.887 58.057 56.287 -0.196 0.000 0.927 26 K CB -0.423 32.125 32.500 0.080 0.000 0.712 26 K HN 0.544 nan 8.250 nan 0.000 0.441 27 Y N 1.292 121.550 120.300 -0.070 0.000 2.181 27 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 27 Y C 1.797 177.721 175.900 0.040 0.000 1.146 27 Y CA 1.748 59.841 58.100 -0.011 0.000 1.164 27 Y CB -0.122 38.374 38.460 0.061 0.000 0.982 27 Y HN 0.032 nan 8.280 nan 0.000 0.515 28 I N 0.139 120.811 120.570 0.170 0.000 2.179 28 I HA -0.326 3.845 4.170 0.001 0.000 0.242 28 I C 2.704 178.828 176.117 0.013 0.000 1.088 28 I CA 1.249 62.663 61.300 0.191 0.000 1.357 28 I CB -0.753 37.361 38.000 0.189 0.000 1.051 28 I HN 0.362 nan 8.210 nan 0.000 0.409 29 A N 0.423 123.130 122.820 -0.189 0.000 1.877 29 A HA -0.240 4.081 4.320 0.001 0.000 0.216 29 A C 2.210 179.632 177.584 -0.271 0.000 1.186 29 A CA 1.823 53.686 52.037 -0.290 0.000 0.620 29 A CB -0.625 17.927 19.000 -0.747 0.000 0.822 29 A HN 0.445 nan 8.150 nan 0.000 0.443 30 E N -1.088 118.900 120.200 -0.354 0.000 2.106 30 E HA -0.111 4.240 4.350 0.001 0.000 0.192 30 E C 2.018 178.424 176.600 -0.323 0.000 0.984 30 E CA 1.588 57.810 56.400 -0.298 0.000 0.806 30 E CB -0.198 29.335 29.700 -0.278 0.000 0.750 30 E HN 0.603 nan 8.360 nan 0.000 0.458 31 T N -0.303 113.961 114.554 -0.483 0.000 2.937 31 T HA -0.008 4.343 4.350 0.001 0.000 0.260 31 T C 1.134 175.415 174.700 -0.698 0.000 1.051 31 T CA 0.872 62.534 62.100 -0.731 0.000 1.141 31 T CB -0.016 68.100 68.868 -1.254 0.000 0.879 31 T HN 0.092 nan 8.240 nan 0.000 0.459 32 F N -0.027 119.826 119.950 -0.161 0.000 2.712 32 F HA 0.454 4.982 4.527 0.002 0.000 0.297 32 F C 0.555 176.407 175.800 0.087 0.000 1.114 32 F CA -0.333 57.653 58.000 -0.023 0.000 1.305 32 F CB 0.411 39.340 39.000 -0.118 0.000 1.086 32 F HN -0.069 nan 8.300 nan 0.000 0.599 33 L N 0.566 121.882 121.223 0.156 0.000 2.344 33 L HA 0.472 4.813 4.340 0.001 0.000 0.272 33 L C -0.314 176.595 176.870 0.066 0.000 1.035 33 L CA -0.709 54.217 54.840 0.143 0.000 0.807 33 L CB 1.637 43.751 42.059 0.091 0.000 1.237 33 L HN -0.027 nan 8.230 nan 0.000 0.442 34 E N 0.069 120.314 120.200 0.073 0.000 2.264 34 E HA 0.233 4.584 4.350 0.001 0.000 0.260 34 E C -1.128 175.499 176.600 0.045 0.000 0.961 34 E CA -0.857 55.566 56.400 0.037 0.000 0.834 34 E CB 1.179 30.894 29.700 0.025 0.000 1.230 34 E HN 0.485 nan 8.360 nan 0.000 0.412 35 D N 0.294 120.715 120.400 0.034 0.000 2.689 35 D HA -0.136 4.505 4.640 0.001 0.000 0.237 35 D C -0.926 175.413 176.300 0.064 0.000 1.148 35 D CA 0.551 54.577 54.000 0.043 0.000 0.656 35 D CB -1.328 39.498 40.800 0.043 0.000 1.050 35 D HN 0.039 nan 8.370 nan 0.000 0.426 36 V N 0.450 120.402 119.914 0.063 0.000 2.583 36 V HA 0.520 4.641 4.120 0.001 0.000 0.287 36 V C 1.106 177.279 176.094 0.131 0.000 1.051 36 V CA 0.183 62.542 62.300 0.098 0.000 1.010 36 V CB 1.761 33.615 31.823 0.052 0.000 0.988 36 V HN 0.406 nan 8.190 nan 0.000 0.478 37 T N 1.085 115.747 114.554 0.180 0.000 2.893 37 T HA 0.396 4.747 4.350 0.001 0.000 0.291 37 T C -0.551 174.271 174.700 0.202 0.000 1.028 37 T CA -0.693 61.508 62.100 0.169 0.000 0.995 37 T CB 1.403 70.348 68.868 0.130 0.000 1.051 37 T HN 0.721 nan 8.240 nan 0.000 0.470 38 C N 4.903 124.259 119.300 0.094 0.000 2.303 38 C HA 0.552 5.013 4.460 0.001 0.000 0.341 38 C C 1.076 175.940 174.990 -0.211 0.000 1.244 38 C CA -0.719 58.143 59.018 -0.260 0.000 1.765 38 C CB -1.889 25.673 27.740 -0.297 0.000 2.379 38 C HN 0.996 nan 8.230 nan 0.000 0.530 39 Y N 3.770 123.939 120.300 -0.218 0.000 2.462 39 Y HA 0.421 4.972 4.550 0.002 0.000 0.261 39 Y C 0.351 176.156 175.900 -0.158 0.000 1.146 39 Y CA -0.456 57.557 58.100 -0.145 0.000 1.283 39 Y CB -0.508 37.878 38.460 -0.123 0.000 1.090 39 Y HN 0.625 nan 8.280 nan 0.000 0.526 40 N N 0.550 119.020 118.700 -0.383 0.000 2.406 40 N HA 0.208 4.949 4.740 0.001 0.000 0.283 40 N C -1.228 174.124 175.510 -0.264 0.000 1.074 40 N CA -0.517 52.415 53.050 -0.197 0.000 0.916 40 N CB 1.272 39.698 38.487 -0.101 0.000 1.639 40 N HN 0.271 nan 8.380 nan 0.000 0.485 41 N N 2.433 121.059 118.700 -0.124 0.000 2.143 41 N HA 0.107 4.848 4.740 0.001 0.000 0.229 41 N C -0.907 174.587 175.510 -0.027 0.000 1.294 41 N CA -0.099 52.891 53.050 -0.099 0.000 0.883 41 N CB 0.817 39.255 38.487 -0.081 0.000 1.148 41 N HN 0.198 nan 8.380 nan 0.000 0.511 42 V N 2.391 122.313 119.914 0.014 0.000 2.557 42 V HA -0.014 4.107 4.120 0.001 0.000 0.301 42 V C 1.006 177.152 176.094 0.088 0.000 1.026 42 V CA 0.600 62.936 62.300 0.061 0.000 1.137 42 V CB 0.255 32.137 31.823 0.098 0.000 0.917 42 V HN 0.476 nan 8.190 nan 0.000 0.484 43 R N 3.025 123.571 120.500 0.077 0.000 3.863 43 R HA -0.235 4.105 4.340 0.001 0.000 0.313 43 R C 1.300 177.630 176.300 0.049 0.000 1.202 43 R CA 0.694 56.845 56.100 0.084 0.000 0.852 43 R CB -1.904 28.487 30.300 0.153 0.000 1.292 43 R HN 1.520 nan 8.270 nan 0.000 0.519 44 G N -0.200 108.610 108.800 0.016 0.000 2.166 44 G HA2 -0.370 3.591 3.960 0.001 0.000 0.260 44 G HA3 -0.370 3.591 3.960 0.001 0.000 0.260 44 G C 0.141 175.017 174.900 -0.040 0.000 0.986 44 G CA 0.533 45.626 45.100 -0.012 0.000 0.683 44 G HN 0.285 nan 8.290 nan 0.000 0.527 45 M N 1.840 121.413 119.600 -0.045 0.000 3.213 45 M HA 0.538 5.019 4.480 0.001 0.000 0.275 45 M C 0.742 176.920 176.300 -0.203 0.000 1.424 45 M CA -0.757 54.465 55.300 -0.131 0.000 1.561 45 M CB -0.419 32.077 32.600 -0.173 0.000 1.109 45 M HN 0.173 nan 8.290 nan 0.000 0.552 46 L N 2.334 123.438 121.223 -0.199 0.000 2.559 46 L HA 0.310 4.650 4.340 0.001 0.000 0.282 46 L C 0.891 177.468 176.870 -0.490 0.000 1.232 46 L CA -0.018 54.605 54.840 -0.362 0.000 0.885 46 L CB -0.166 41.786 42.059 -0.179 0.000 1.131 46 L HN 0.724 nan 8.230 nan 0.000 0.498 47 G N 2.915 111.152 108.800 -0.939 0.000 2.662 47 G HA2 0.698 4.659 3.960 0.001 0.000 0.302 47 G HA3 0.698 4.659 3.960 0.001 0.000 0.302 47 G C -1.425 172.445 174.900 -1.717 0.000 1.389 47 G CA -0.341 44.064 45.100 -1.158 0.000 0.998 47 G HN 0.305 nan 8.290 nan 0.000 0.502 48 F N 0.002 119.590 119.950 -0.604 0.000 2.588 48 F HA 0.720 5.247 4.527 0.000 0.000 0.314 48 F C 0.322 176.205 175.800 0.138 0.000 1.069 48 F CA -0.732 57.131 58.000 -0.228 0.000 0.931 48 F CB 3.079 42.019 39.000 -0.100 0.000 1.260 48 F HN 0.339 nan 8.300 nan 0.000 0.465 49 T N 0.679 115.470 114.554 0.395 0.000 2.886 49 T HA 0.777 5.128 4.350 0.001 0.000 0.292 49 T C -0.221 174.602 174.700 0.205 0.000 1.012 49 T CA -0.821 61.454 62.100 0.292 0.000 0.982 49 T CB 1.833 70.850 68.868 0.250 0.000 1.018 49 T HN 0.972 nan 8.240 nan 0.000 0.451 50 G N 0.957 109.850 108.800 0.155 0.000 2.706 50 G HA2 0.665 4.626 3.960 0.001 0.000 0.307 50 G HA3 0.665 4.626 3.960 0.001 0.000 0.307 50 G C -1.394 173.574 174.900 0.113 0.000 1.307 50 G CA -0.605 44.567 45.100 0.120 0.000 0.790 50 G HN 0.652 nan 8.290 nan 0.000 0.503 51 T N 0.027 114.647 114.554 0.110 0.000 2.841 51 T HA 0.537 4.888 4.350 0.001 0.000 0.283 51 T C -1.826 172.977 174.700 0.172 0.000 1.000 51 T CA -0.088 62.079 62.100 0.112 0.000 0.977 51 T CB 1.550 70.458 68.868 0.067 0.000 0.979 51 T HN 0.445 nan 8.240 nan 0.000 0.446 52 Y N 2.775 123.091 120.300 0.027 0.000 2.326 52 Y HA 0.351 4.901 4.550 0.001 0.000 0.329 52 Y C 0.285 176.194 175.900 0.016 0.000 0.973 52 Y CA -1.183 56.932 58.100 0.026 0.000 1.162 52 Y CB 0.715 39.187 38.460 0.020 0.000 1.147 52 Y HN 0.735 nan 8.280 nan 0.000 0.456 53 K N 4.759 124.926 120.400 -0.389 0.000 3.156 53 K HA -0.251 4.070 4.320 0.001 0.000 0.266 53 K C 0.938 177.472 176.600 -0.111 0.000 0.966 53 K CA 1.032 57.139 56.287 -0.300 0.000 0.719 53 K CB -1.608 30.644 32.500 -0.414 0.000 1.333 53 K HN 1.307 nan 8.250 nan 0.000 0.468 54 G N -0.700 108.067 108.800 -0.055 0.000 2.179 54 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 54 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 54 G C -0.090 174.818 174.900 0.014 0.000 0.977 54 G CA 0.599 45.689 45.100 -0.016 0.000 0.641 54 G HN 0.216 nan 8.290 nan 0.000 0.533 55 K N 0.577 121.000 120.400 0.038 0.000 2.221 55 K HA 0.472 4.793 4.320 0.001 0.000 0.258 55 K C 0.409 177.056 176.600 0.079 0.000 0.944 55 K CA -0.936 55.385 56.287 0.057 0.000 0.823 55 K CB 1.146 33.687 32.500 0.068 0.000 1.113 55 K HN 0.109 nan 8.250 nan 0.000 0.431 56 R N 1.111 121.650 120.500 0.065 0.000 2.537 56 R HA 0.231 4.572 4.340 0.001 0.000 0.280 56 R C -0.049 176.297 176.300 0.077 0.000 1.058 56 R CA -0.278 55.865 56.100 0.072 0.000 1.057 56 R CB 0.438 30.772 30.300 0.057 0.000 0.973 56 R HN 0.362 nan 8.270 nan 0.000 0.438 57 V N 1.164 121.132 119.914 0.090 0.000 3.012 57 V HA 0.468 4.588 4.120 0.001 0.000 0.307 57 V C -0.703 175.451 176.094 0.100 0.000 1.166 57 V CA -0.456 61.890 62.300 0.077 0.000 0.974 57 V CB 2.829 34.688 31.823 0.060 0.000 1.040 57 V HN 0.859 nan 8.190 nan 0.000 0.428 58 S N 2.752 118.514 115.700 0.102 0.000 2.704 58 S HA 0.862 5.332 4.470 0.001 0.000 0.305 58 S C -0.993 173.697 174.600 0.150 0.000 1.107 58 S CA -0.500 57.806 58.200 0.176 0.000 0.993 58 S CB 1.887 65.207 63.200 0.199 0.000 1.110 58 S HN 1.107 nan 8.310 nan 0.000 0.534 59 V N 2.100 122.137 119.914 0.205 0.000 2.711 59 V HA 0.684 4.805 4.120 0.001 0.000 0.304 59 V C -1.923 174.265 176.094 0.157 0.000 1.097 59 V CA -0.304 62.088 62.300 0.154 0.000 0.906 59 V CB 1.850 33.748 31.823 0.125 0.000 1.015 59 V HN 0.853 nan 8.190 nan 0.000 0.427 60 Q N 4.650 124.506 119.800 0.093 0.000 2.274 60 Q HA 0.714 5.054 4.340 0.001 0.000 0.268 60 Q C -0.145 175.822 176.000 -0.055 0.000 1.015 60 Q CA 0.307 56.117 55.803 0.010 0.000 0.775 60 Q CB 2.037 30.819 28.738 0.074 0.000 1.256 60 Q HN 1.082 nan 8.270 nan 0.000 0.442 61 G N 1.219 109.944 108.800 -0.125 0.000 2.491 61 G HA2 0.297 4.258 3.960 0.001 0.000 0.238 61 G HA3 0.297 4.258 3.960 0.001 0.000 0.238 61 G C 0.541 175.235 174.900 -0.344 0.000 1.277 61 G CA 0.321 45.322 45.100 -0.166 0.000 0.851 61 G HN 0.836 nan 8.290 nan 0.000 0.573 62 T N -1.496 112.924 114.554 -0.223 0.000 2.971 62 T HA 0.484 4.835 4.350 0.001 0.000 0.252 62 T C 1.324 175.978 174.700 -0.075 0.000 1.022 62 T CA 1.021 63.002 62.100 -0.198 0.000 0.980 62 T CB -0.077 68.794 68.868 0.006 0.000 1.044 62 T HN 2.285 nan 8.240 nan 0.000 0.501 63 G N 1.849 110.607 108.800 -0.070 0.000 2.828 63 G HA2 -0.114 3.847 3.960 0.001 0.000 0.463 63 G HA3 -0.114 3.847 3.960 0.001 0.000 0.463 63 G C -0.589 174.325 174.900 0.024 0.000 1.394 63 G CA -0.397 44.706 45.100 0.004 0.000 0.862 63 G HN 0.591 nan 8.290 nan 0.000 0.540 64 M N 1.046 120.660 119.600 0.023 0.000 2.238 64 M HA 0.583 5.063 4.480 0.001 0.000 0.350 64 M C 0.651 176.972 176.300 0.035 0.000 1.138 64 M CA 0.663 55.974 55.300 0.019 0.000 1.040 64 M CB 1.403 33.999 32.600 -0.008 0.000 1.639 64 M HN 2.497 nan 8.290 nan 0.000 0.451 65 G N 1.039 109.862 108.800 0.039 0.000 2.697 65 G HA2 -0.077 3.884 3.960 0.001 0.000 0.686 65 G HA3 -0.077 3.884 3.960 0.001 0.000 0.686 65 G C 0.019 174.945 174.900 0.043 0.000 1.179 65 G CA -0.833 44.292 45.100 0.041 0.000 0.765 65 G HN 0.546 nan 8.290 nan 0.000 0.649 66 V N 2.233 122.170 119.914 0.038 0.000 2.250 66 V HA -0.185 3.935 4.120 0.001 0.000 0.250 66 V C 0.667 176.783 176.094 0.036 0.000 1.060 66 V CA 3.104 65.428 62.300 0.039 0.000 1.030 66 V CB -1.030 30.815 31.823 0.036 0.000 0.643 66 V HN 0.690 nan 8.190 nan 0.000 0.445 67 P HA -0.122 nan 4.420 nan 0.000 0.217 67 P C 2.084 179.383 177.300 -0.002 0.000 1.150 67 P CA 1.915 65.020 63.100 0.008 0.000 0.832 67 P CB -0.066 31.638 31.700 0.006 0.000 0.787 68 S N -0.984 114.735 115.700 0.031 0.000 2.345 68 S HA -0.117 4.354 4.470 0.001 0.000 0.220 68 S C 1.867 176.558 174.600 0.151 0.000 1.031 68 S CA 0.800 59.044 58.200 0.073 0.000 0.996 68 S CB -0.997 62.270 63.200 0.112 0.000 0.882 68 S HN -0.007 nan 8.310 nan 0.000 0.445 69 I N 0.934 121.588 120.570 0.140 0.000 2.286 69 I HA -0.150 4.021 4.170 0.001 0.000 0.248 69 I C 2.098 178.296 176.117 0.135 0.000 1.115 69 I CA 1.302 62.706 61.300 0.173 0.000 1.392 69 I CB -0.285 37.783 38.000 0.115 0.000 1.065 69 I HN 0.264 nan 8.210 nan 0.000 0.418 70 S N 0.977 116.719 115.700 0.070 0.000 2.370 70 S HA -0.190 4.281 4.470 0.001 0.000 0.226 70 S C 1.867 176.464 174.600 -0.004 0.000 1.033 70 S CA 1.691 59.919 58.200 0.047 0.000 1.011 70 S CB -0.389 62.828 63.200 0.027 0.000 0.852 70 S HN 0.447 nan 8.310 nan 0.000 0.457 71 I N 0.007 120.507 120.570 -0.116 0.000 2.127 71 I HA -0.247 3.924 4.170 0.001 0.000 0.241 71 I C 2.023 177.966 176.117 -0.290 0.000 1.075 71 I CA 1.596 62.707 61.300 -0.314 0.000 1.334 71 I CB -0.381 37.206 38.000 -0.688 0.000 1.040 71 I HN 0.304 nan 8.210 nan 0.000 0.405 72 Y N -0.385 119.902 120.300 -0.022 0.000 2.200 72 Y HA -0.188 4.362 4.550 0.001 0.000 0.290 72 Y C 2.522 178.458 175.900 0.059 0.000 1.137 72 Y CA 1.057 59.175 58.100 0.030 0.000 1.163 72 Y CB -0.698 37.779 38.460 0.029 0.000 0.988 72 Y HN -0.093 nan 8.280 nan 0.000 0.518 73 V N 0.339 120.369 119.914 0.193 0.000 2.343 73 V HA -0.315 3.806 4.120 0.001 0.000 0.247 73 V C 1.695 177.858 176.094 0.116 0.000 1.051 73 V CA 2.222 64.617 62.300 0.157 0.000 1.036 73 V CB -0.752 31.167 31.823 0.159 0.000 0.654 73 V HN 0.448 nan 8.190 nan 0.000 0.451 74 N N -0.171 118.584 118.700 0.091 0.000 2.069 74 N HA -0.203 4.538 4.740 0.001 0.000 0.191 74 N C 1.859 177.366 175.510 -0.005 0.000 1.031 74 N CA 1.718 54.796 53.050 0.046 0.000 0.852 74 N CB -0.114 38.404 38.487 0.051 0.000 1.018 74 N HN 0.582 nan 8.380 nan 0.000 0.423 75 E N 0.328 120.559 120.200 0.052 0.000 2.072 75 E HA -0.119 4.231 4.350 0.001 0.000 0.191 75 E C 1.980 178.699 176.600 0.197 0.000 0.985 75 E CA 0.659 57.123 56.400 0.108 0.000 0.801 75 E CB -0.070 29.732 29.700 0.169 0.000 0.750 75 E HN 0.349 nan 8.360 nan 0.000 0.452 76 L N 0.732 122.073 121.223 0.196 0.000 2.046 76 L HA -0.206 4.135 4.340 0.001 0.000 0.208 76 L C 2.436 179.380 176.870 0.123 0.000 1.077 76 L CA 1.072 56.032 54.840 0.202 0.000 0.747 76 L CB -0.325 41.815 42.059 0.135 0.000 0.896 76 L HN 0.157 nan 8.230 nan 0.000 0.432 77 I N -0.973 119.612 120.570 0.025 0.000 2.193 77 I HA -0.269 3.902 4.170 0.001 0.000 0.240 77 I C 2.561 178.579 176.117 -0.166 0.000 1.084 77 I CA 1.359 62.615 61.300 -0.072 0.000 1.365 77 I CB -0.257 37.661 38.000 -0.136 0.000 1.064 77 I HN 0.310 nan 8.210 nan 0.000 0.410 78 Q N -0.248 119.406 119.800 -0.243 0.000 2.212 78 Q HA -0.033 4.308 4.340 0.001 0.000 0.199 78 Q C 2.200 178.083 176.000 -0.194 0.000 0.950 78 Q CA 1.233 56.870 55.803 -0.277 0.000 0.863 78 Q CB 0.203 28.752 28.738 -0.314 0.000 0.944 78 Q HN 0.368 nan 8.270 nan 0.000 0.465 79 S N -0.890 114.701 115.700 -0.182 0.000 2.497 79 S HA 0.081 4.552 4.470 0.001 0.000 0.218 79 S C 0.634 174.884 174.600 -0.583 0.000 1.023 79 S CA 0.136 58.112 58.200 -0.374 0.000 0.913 79 S CB 0.290 63.220 63.200 -0.451 0.000 0.800 79 S HN 0.352 nan 8.310 nan 0.000 0.505 80 Y N 0.471 120.728 120.300 -0.072 0.000 2.527 80 Y HA 0.368 4.919 4.550 0.002 0.000 0.247 80 Y C 1.522 177.383 175.900 -0.065 0.000 1.138 80 Y CA -0.157 57.898 58.100 -0.076 0.000 1.228 80 Y CB 0.499 38.901 38.460 -0.097 0.000 1.252 80 Y HN 0.244 nan 8.280 nan 0.000 0.531 81 G N 1.218 110.034 108.800 0.027 0.000 2.225 81 G HA2 -0.284 3.677 3.960 0.001 0.000 0.267 81 G HA3 -0.284 3.677 3.960 0.001 0.000 0.267 81 G C 0.011 174.930 174.900 0.032 0.000 1.024 81 G CA 0.306 45.410 45.100 0.008 0.000 0.784 81 G HN 0.138 nan 8.290 nan 0.000 0.507 82 V N -0.600 119.344 119.914 0.051 0.000 2.843 82 V HA 0.298 4.419 4.120 0.001 0.000 0.305 82 V C 1.404 177.525 176.094 0.045 0.000 1.065 82 V CA 1.166 63.496 62.300 0.049 0.000 1.116 82 V CB 1.528 33.386 31.823 0.059 0.000 0.968 82 V HN 0.467 nan 8.190 nan 0.000 0.487 83 K N 1.610 122.036 120.400 0.044 0.000 2.474 83 K HA 0.276 4.597 4.320 0.001 0.000 0.202 83 K C 0.015 176.642 176.600 0.046 0.000 1.248 83 K CA 0.000 56.314 56.287 0.044 0.000 0.946 83 K CB 0.544 33.065 32.500 0.035 0.000 1.102 83 K HN 0.580 nan 8.250 nan 0.000 0.541 84 N N 1.576 120.301 118.700 0.042 0.000 2.461 84 N HA 0.258 4.998 4.740 0.001 0.000 0.284 84 N C -1.562 173.975 175.510 0.045 0.000 1.049 84 N CA -0.365 52.707 53.050 0.037 0.000 0.889 84 N CB 2.094 40.596 38.487 0.024 0.000 1.365 84 N HN -0.114 nan 8.380 nan 0.000 0.499 85 L N 3.635 124.893 121.223 0.057 0.000 2.372 85 L HA 0.601 4.942 4.340 0.001 0.000 0.274 85 L C -0.007 176.910 176.870 0.079 0.000 0.988 85 L CA -0.374 54.511 54.840 0.074 0.000 0.833 85 L CB 1.348 43.468 42.059 0.101 0.000 1.236 85 L HN 0.443 nan 8.230 nan 0.000 0.410 86 I N 3.310 123.916 120.570 0.059 0.000 2.420 86 I HA 0.368 4.539 4.170 0.001 0.000 0.282 86 I C 0.466 176.616 176.117 0.055 0.000 1.019 86 I CA -0.663 60.671 61.300 0.057 0.000 1.130 86 I CB 1.891 39.898 38.000 0.012 0.000 1.262 86 I HN 0.607 nan 8.210 nan 0.000 0.454 87 R N 6.353 126.905 120.500 0.086 0.000 2.489 87 R HA 0.379 4.720 4.340 0.001 0.000 0.287 87 R C -0.849 175.479 176.300 0.048 0.000 1.053 87 R CA -0.205 55.936 56.100 0.068 0.000 1.036 87 R CB 0.846 31.188 30.300 0.069 0.000 0.966 87 R HN 0.504 nan 8.270 nan 0.000 0.432 88 V N 2.186 122.128 119.914 0.046 0.000 2.380 88 V HA 0.811 4.932 4.120 0.001 0.000 0.286 88 V C 0.047 176.215 176.094 0.122 0.000 1.015 88 V CA -0.218 62.110 62.300 0.046 0.000 0.834 88 V CB 1.026 32.835 31.823 -0.023 0.000 1.009 88 V HN 0.902 nan 8.190 nan 0.000 0.428 89 G N 3.102 111.972 108.800 0.118 0.000 3.022 89 G HA2 0.859 4.820 3.960 0.001 0.000 0.284 89 G HA3 0.859 4.820 3.960 0.001 0.000 0.284 89 G C -0.436 174.536 174.900 0.119 0.000 1.375 89 G CA -0.071 45.099 45.100 0.117 0.000 0.902 89 G HN 1.062 nan 8.290 nan 0.000 0.538 90 T N -3.216 111.381 114.554 0.072 0.000 2.940 90 T HA 0.710 5.061 4.350 0.001 0.000 0.288 90 T C -0.020 174.698 174.700 0.029 0.000 1.045 90 T CA -0.226 61.905 62.100 0.051 0.000 1.018 90 T CB 1.114 69.997 68.868 0.024 0.000 1.151 90 T HN 1.860 nan 8.240 nan 0.000 0.529 91 C N -1.155 118.151 119.300 0.011 0.000 3.321 91 C HA 0.959 5.419 4.460 0.001 0.000 0.329 91 C C 0.163 175.124 174.990 -0.050 0.000 1.394 91 C CA -0.641 58.367 59.018 -0.016 0.000 1.291 91 C CB 0.910 28.635 27.740 -0.025 0.000 1.606 91 C HN 1.374 nan 8.230 nan 0.000 0.463 92 G N 0.689 109.436 108.800 -0.087 0.000 2.417 92 G HA2 0.757 4.718 3.960 0.001 0.000 0.320 92 G HA3 0.757 4.718 3.960 0.001 0.000 0.320 92 G C -0.021 174.761 174.900 -0.197 0.000 1.204 92 G CA 0.147 45.164 45.100 -0.139 0.000 0.923 92 G HN 1.701 nan 8.290 nan 0.000 0.466 93 A N 2.361 124.969 122.820 -0.354 0.000 2.477 93 A HA 0.454 4.775 4.320 0.001 0.000 0.246 93 A C 1.163 178.594 177.584 -0.255 0.000 1.078 93 A CA -0.353 51.434 52.037 -0.416 0.000 0.770 93 A CB 0.254 18.721 19.000 -0.887 0.000 1.011 93 A HN 0.681 nan 8.150 nan 0.000 0.494 94 I N 0.469 120.971 120.570 -0.113 0.000 2.494 94 I HA -0.085 4.086 4.170 0.001 0.000 0.250 94 I C 1.113 177.256 176.117 0.043 0.000 1.112 94 I CA 0.783 62.065 61.300 -0.029 0.000 1.438 94 I CB -0.193 37.795 38.000 -0.020 0.000 1.111 94 I HN 0.697 nan 8.210 nan 0.000 0.431 95 Q N 0.605 120.432 119.800 0.045 0.000 2.204 95 Q HA 0.261 4.602 4.340 0.001 0.000 0.254 95 Q C 0.398 176.494 176.000 0.160 0.000 0.981 95 Q CA -0.586 55.265 55.803 0.079 0.000 0.897 95 Q CB 1.639 30.404 28.738 0.045 0.000 1.273 95 Q HN 0.048 nan 8.270 nan 0.000 0.464 96 K N 0.875 121.337 120.400 0.103 0.000 2.097 96 K HA -0.157 4.164 4.320 0.001 0.000 0.205 96 K C 1.259 177.907 176.600 0.081 0.000 1.050 96 K CA 1.531 57.865 56.287 0.079 0.000 0.938 96 K CB 0.087 32.595 32.500 0.014 0.000 0.718 96 K HN 0.680 nan 8.250 nan 0.000 0.442 97 D N 0.497 120.932 120.400 0.058 0.000 2.347 97 D HA -0.074 4.567 4.640 0.001 0.000 0.215 97 D C 0.252 176.577 176.300 0.040 0.000 0.976 97 D CA 0.357 54.379 54.000 0.036 0.000 0.884 97 D CB -0.000 40.813 40.800 0.022 0.000 0.915 97 D HN -0.179 nan 8.370 nan 0.000 0.526 98 V N 1.637 121.591 119.914 0.067 0.000 2.432 98 V HA 0.220 4.340 4.120 0.001 0.000 0.275 98 V C 0.359 176.513 176.094 0.099 0.000 1.043 98 V CA -0.609 61.714 62.300 0.038 0.000 0.925 98 V CB 1.377 33.189 31.823 -0.019 0.000 0.985 98 V HN 0.016 nan 8.190 nan 0.000 0.466 99 K N 3.455 123.889 120.400 0.056 0.000 2.156 99 K HA 0.559 4.880 4.320 0.001 0.000 0.250 99 K C -0.537 176.110 176.600 0.078 0.000 0.955 99 K CA -0.911 55.440 56.287 0.107 0.000 0.855 99 K CB 2.163 34.659 32.500 -0.006 0.000 1.101 99 K HN 0.331 nan 8.250 nan 0.000 0.434 100 V N 3.369 123.363 119.914 0.134 0.000 2.720 100 V HA -0.118 4.003 4.120 0.001 0.000 0.307 100 V C 0.957 177.083 176.094 0.053 0.000 1.071 100 V CA 0.692 63.041 62.300 0.082 0.000 1.199 100 V CB -0.504 31.383 31.823 0.107 0.000 0.900 100 V HN 0.796 nan 8.190 nan 0.000 0.494 101 R N 0.577 121.108 120.500 0.051 0.000 3.840 101 R HA -0.141 4.200 4.340 0.001 0.000 0.464 101 R C 0.113 176.458 176.300 0.075 0.000 0.986 101 R CA 1.219 57.359 56.100 0.067 0.000 1.305 101 R CB -1.590 28.753 30.300 0.073 0.000 1.950 101 R HN 0.803 nan 8.270 nan 0.000 0.526 102 D N 0.364 120.797 120.400 0.055 0.000 2.419 102 D HA 0.170 4.811 4.640 0.001 0.000 0.236 102 D C 0.071 176.414 176.300 0.072 0.000 1.165 102 D CA 0.311 54.354 54.000 0.072 0.000 0.882 102 D CB 0.699 41.522 40.800 0.040 0.000 1.201 102 D HN -0.096 nan 8.370 nan 0.000 0.443 103 V N 3.203 123.168 119.914 0.085 0.000 2.394 103 V HA 0.329 4.449 4.120 0.001 0.000 0.282 103 V C 0.462 176.598 176.094 0.070 0.000 1.031 103 V CA -0.609 61.731 62.300 0.066 0.000 0.881 103 V CB 1.111 32.965 31.823 0.051 0.000 0.982 103 V HN 0.323 nan 8.190 nan 0.000 0.451 104 I N 5.873 126.477 120.570 0.058 0.000 2.378 104 I HA 0.473 4.644 4.170 0.001 0.000 0.291 104 I C -0.471 175.687 176.117 0.068 0.000 0.992 104 I CA -0.394 60.942 61.300 0.060 0.000 1.154 104 I CB 1.766 39.788 38.000 0.036 0.000 1.315 104 I HN 0.427 nan 8.210 nan 0.000 0.448 105 I N 5.896 126.519 120.570 0.089 0.000 2.330 105 I HA 0.371 4.542 4.170 0.001 0.000 0.289 105 I C 0.472 176.656 176.117 0.111 0.000 1.001 105 I CA -0.524 60.837 61.300 0.102 0.000 1.193 105 I CB 1.575 39.646 38.000 0.118 0.000 1.345 105 I HN 0.589 nan 8.210 nan 0.000 0.461 106 A N 6.688 129.589 122.820 0.135 0.000 2.396 106 A HA 0.220 4.540 4.320 0.001 0.000 0.279 106 A C 0.980 178.719 177.584 0.259 0.000 1.165 106 A CA -0.290 51.837 52.037 0.151 0.000 0.824 106 A CB 0.425 19.462 19.000 0.062 0.000 1.100 106 A HN 0.955 nan 8.150 nan 0.000 0.516 107 M N 2.776 122.481 119.600 0.175 0.000 2.254 107 M HA 0.019 4.500 4.480 0.001 0.000 0.265 107 M C 0.883 177.319 176.300 0.228 0.000 1.066 107 M CA 1.907 57.305 55.300 0.165 0.000 1.123 107 M CB 0.182 32.835 32.600 0.089 0.000 1.388 107 M HN 0.744 nan 8.290 nan 0.000 0.425 108 T N -1.233 113.448 114.554 0.212 0.000 2.711 108 T HA 0.711 5.062 4.350 0.001 0.000 0.302 108 T C -2.247 172.500 174.700 0.079 0.000 1.373 108 T CA -0.390 61.823 62.100 0.188 0.000 1.000 108 T CB 1.605 70.515 68.868 0.071 0.000 1.483 108 T HN 0.211 nan 8.240 nan 0.000 0.499 109 A N 0.816 123.655 122.820 0.032 0.000 2.455 109 A HA 0.675 4.996 4.320 0.001 0.000 0.300 109 A C -0.236 177.345 177.584 -0.005 0.000 1.040 109 A CA -0.647 51.375 52.037 -0.025 0.000 0.697 109 A CB 0.636 19.574 19.000 -0.102 0.000 1.265 109 A HN 1.003 nan 8.150 nan 0.000 0.407 110 C N 0.348 119.642 119.300 -0.011 0.000 2.403 110 C HA 0.949 5.409 4.460 0.001 0.000 0.361 110 C C 0.962 175.951 174.990 -0.002 0.000 1.274 110 C CA -0.128 58.886 59.018 -0.008 0.000 2.433 110 C CB 1.205 28.933 27.740 -0.021 0.000 2.323 110 C HN 0.974 nan 8.230 nan 0.000 0.614 111 T N -0.525 114.034 114.554 0.008 0.000 2.885 111 T HA 0.323 4.674 4.350 0.001 0.000 0.322 111 T C -0.377 174.332 174.700 0.014 0.000 1.387 111 T CA -0.350 61.758 62.100 0.014 0.000 1.041 111 T CB 1.174 70.064 68.868 0.036 0.000 1.287 111 T HN 0.806 nan 8.240 nan 0.000 0.491 112 D N 1.161 121.568 120.400 0.011 0.000 2.349 112 D HA 0.188 4.829 4.640 0.001 0.000 0.214 112 D C 0.880 177.195 176.300 0.026 0.000 1.063 112 D CA -0.118 53.890 54.000 0.014 0.000 0.847 112 D CB 0.103 40.907 40.800 0.007 0.000 0.933 112 D HN 0.293 nan 8.370 nan 0.000 0.513 113 S N 0.110 115.830 115.700 0.033 0.000 2.579 113 S HA 0.044 4.515 4.470 0.001 0.000 0.275 113 S C 0.812 175.441 174.600 0.047 0.000 1.345 113 S CA -0.452 57.772 58.200 0.039 0.000 1.031 113 S CB 0.704 63.930 63.200 0.044 0.000 0.892 113 S HN 0.130 nan 8.310 nan 0.000 0.529 114 N N 2.582 121.307 118.700 0.042 0.000 2.336 114 N HA 0.064 4.805 4.740 0.001 0.000 0.189 114 N C 1.629 177.166 175.510 0.045 0.000 1.113 114 N CA 0.706 53.783 53.050 0.044 0.000 0.858 114 N CB -0.375 38.131 38.487 0.031 0.000 0.970 114 N HN 0.807 nan 8.380 nan 0.000 0.471 115 M N -1.516 118.111 119.600 0.046 0.000 2.108 115 M HA -0.093 4.388 4.480 0.001 0.000 0.261 115 M C 1.070 177.388 176.300 0.031 0.000 1.066 115 M CA 1.781 57.099 55.300 0.029 0.000 1.107 115 M CB -0.422 32.197 32.600 0.032 0.000 1.356 115 M HN 0.014 nan 8.290 nan 0.000 0.406 116 N N -0.277 118.484 118.700 0.101 0.000 2.395 116 N HA 0.077 4.818 4.740 0.001 0.000 0.175 116 N C 1.769 177.412 175.510 0.222 0.000 1.029 116 N CA 0.231 53.394 53.050 0.189 0.000 0.897 116 N CB 0.085 38.770 38.487 0.331 0.000 0.991 116 N HN 0.365 nan 8.380 nan 0.000 0.441 117 R N 0.492 121.088 120.500 0.159 0.000 2.120 117 R HA -0.069 4.272 4.340 0.001 0.000 0.234 117 R C 1.746 178.094 176.300 0.080 0.000 1.123 117 R CA 0.718 56.905 56.100 0.145 0.000 0.975 117 R CB -0.306 30.056 30.300 0.104 0.000 0.866 117 R HN 0.188 nan 8.270 nan 0.000 0.446 118 L N 0.477 121.713 121.223 0.021 0.000 2.056 118 L HA -0.098 4.242 4.340 0.001 0.000 0.207 118 L C 1.963 178.760 176.870 -0.122 0.000 1.078 118 L CA 1.849 56.669 54.840 -0.034 0.000 0.749 118 L CB -0.412 41.622 42.059 -0.041 0.000 0.901 118 L HN 0.049 nan 8.230 nan 0.000 0.433 119 T N -1.012 113.402 114.554 -0.234 0.000 2.857 119 T HA -0.021 4.330 4.350 0.001 0.000 0.266 119 T C 0.269 174.511 174.700 -0.765 0.000 1.048 119 T CA 1.029 62.776 62.100 -0.588 0.000 1.139 119 T CB -0.234 68.107 68.868 -0.878 0.000 0.874 119 T HN 0.132 nan 8.240 nan 0.000 0.455 120 F N 2.049 121.968 119.950 -0.052 0.000 2.531 120 F HA 0.342 4.869 4.527 0.001 0.000 0.333 120 F C -2.632 173.251 175.800 0.139 0.000 1.292 120 F CA -2.773 55.212 58.000 -0.026 0.000 1.184 120 F CB 0.780 39.753 39.000 -0.044 0.000 1.426 120 F HN -0.158 nan 8.300 nan 0.000 0.559 121 P HA 0.128 nan 4.420 nan 0.000 0.264 121 P C 1.005 178.506 177.300 0.335 0.000 1.193 121 P CA 1.084 64.313 63.100 0.214 0.000 0.763 121 P CB 1.079 32.850 31.700 0.119 0.000 0.810 122 G N 1.411 110.350 108.800 0.232 0.000 2.199 122 G HA2 -0.242 3.718 3.960 0.001 0.000 0.254 122 G HA3 -0.242 3.718 3.960 0.001 0.000 0.254 122 G C -0.224 174.678 174.900 0.003 0.000 0.982 122 G CA -0.371 44.793 45.100 0.106 0.000 0.632 122 G HN 0.417 nan 8.290 nan 0.000 0.529 123 F N 1.229 121.243 119.950 0.107 0.000 2.507 123 F HA 0.606 5.133 4.527 0.001 0.000 0.327 123 F C -0.184 175.674 175.800 0.098 0.000 1.068 123 F CA -1.214 56.842 58.000 0.094 0.000 0.965 123 F CB 1.553 40.620 39.000 0.112 0.000 1.192 123 F HN -0.156 nan 8.300 nan 0.000 0.476 124 D N 2.280 122.807 120.400 0.212 0.000 2.317 124 D HA 0.151 4.791 4.640 0.001 0.000 0.234 124 D C -0.848 175.545 176.300 0.156 0.000 1.112 124 D CA -0.046 54.046 54.000 0.153 0.000 0.840 124 D CB 0.616 41.448 40.800 0.053 0.000 1.078 124 D HN 0.194 nan 8.370 nan 0.000 0.486 125 F N 2.114 122.073 119.950 0.014 0.000 2.411 125 F HA 0.486 5.014 4.527 0.001 0.000 0.350 125 F C -0.143 175.634 175.800 -0.038 0.000 1.114 125 F CA -1.114 56.815 58.000 -0.117 0.000 1.135 125 F CB 0.919 39.797 39.000 -0.203 0.000 1.120 125 F HN 0.318 nan 8.300 nan 0.000 0.495 126 A N 8.103 130.472 122.820 -0.751 0.000 2.280 126 A HA 0.586 4.906 4.320 0.001 0.000 0.320 126 A C -2.687 174.503 177.584 -0.657 0.000 1.366 126 A CA -1.657 50.094 52.037 -0.477 0.000 0.938 126 A CB -0.361 18.458 19.000 -0.302 0.000 1.157 126 A HN 0.544 nan 8.150 nan 0.000 0.536 127 P HA 0.408 nan 4.420 nan 0.000 0.276 127 P C -0.393 177.001 177.300 0.157 0.000 1.235 127 P CA 0.164 63.315 63.100 0.085 0.000 0.772 127 P CB 1.379 33.284 31.700 0.343 0.000 0.871 128 A N 2.996 125.866 122.820 0.083 0.000 2.342 128 A HA 0.718 5.039 4.320 0.001 0.000 0.323 128 A C 0.021 177.421 177.584 -0.306 0.000 1.125 128 A CA -0.730 51.298 52.037 -0.016 0.000 0.785 128 A CB 1.048 19.999 19.000 -0.082 0.000 1.221 128 A HN 0.559 nan 8.150 nan 0.000 0.463 129 A N 1.897 124.424 122.820 -0.488 0.000 2.466 129 A HA 0.374 4.695 4.320 0.001 0.000 0.238 129 A C 0.512 177.908 177.584 -0.314 0.000 1.074 129 A CA 0.015 51.580 52.037 -0.786 0.000 0.774 129 A CB -0.298 18.494 19.000 -0.347 0.000 1.015 129 A HN 1.020 nan 8.150 nan 0.000 0.498 130 N N 0.508 119.051 118.700 -0.261 0.000 2.438 130 N HA 0.082 4.823 4.740 0.001 0.000 0.267 130 N C 0.373 175.876 175.510 -0.012 0.000 1.222 130 N CA -0.016 52.984 53.050 -0.085 0.000 0.930 130 N CB -0.050 38.396 38.487 -0.068 0.000 1.083 130 N HN 0.559 nan 8.380 nan 0.000 0.476 131 F N 3.621 123.522 119.950 -0.081 0.000 2.134 131 F HA -0.129 4.399 4.527 0.002 0.000 0.299 131 F C 1.831 177.612 175.800 -0.032 0.000 1.097 131 F CA 1.787 59.753 58.000 -0.056 0.000 1.264 131 F CB -0.446 38.525 39.000 -0.048 0.000 1.001 131 F HN 0.726 nan 8.300 nan 0.000 0.479 132 D N 0.085 120.420 120.400 -0.109 0.000 2.116 132 D HA -0.236 4.405 4.640 0.001 0.000 0.193 132 D C 2.302 178.480 176.300 -0.205 0.000 0.998 132 D CA 1.974 55.864 54.000 -0.182 0.000 0.836 132 D CB -0.342 40.433 40.800 -0.042 0.000 0.951 132 D HN 0.400 nan 8.370 nan 0.000 0.449 133 L N -0.011 121.134 121.223 -0.129 0.000 2.046 133 L HA -0.107 4.234 4.340 0.001 0.000 0.208 133 L C 2.644 179.442 176.870 -0.120 0.000 1.077 133 L CA 0.658 55.439 54.840 -0.099 0.000 0.747 133 L CB -0.477 41.547 42.059 -0.059 0.000 0.896 133 L HN 0.266 nan 8.230 nan 0.000 0.432 134 L N 0.143 121.272 121.223 -0.158 0.000 2.012 134 L HA -0.287 4.054 4.340 0.001 0.000 0.210 134 L C 2.771 179.538 176.870 -0.172 0.000 1.073 134 L CA 1.708 56.471 54.840 -0.128 0.000 0.748 134 L CB -0.283 41.719 42.059 -0.095 0.000 0.891 134 L HN 0.187 nan 8.230 nan 0.000 0.431 135 K N -0.061 120.086 120.400 -0.422 0.000 2.057 135 K HA -0.284 4.037 4.320 0.001 0.000 0.207 135 K C 2.303 178.840 176.600 -0.105 0.000 1.049 135 K CA 1.901 57.984 56.287 -0.340 0.000 0.931 135 K CB -0.104 32.027 32.500 -0.614 0.000 0.714 135 K HN 0.254 nan 8.250 nan 0.000 0.440 136 K N -0.016 120.307 120.400 -0.129 0.000 2.032 136 K HA -0.145 4.176 4.320 0.001 0.000 0.209 136 K C 1.962 178.539 176.600 -0.039 0.000 1.048 136 K CA 1.380 57.626 56.287 -0.068 0.000 0.927 136 K CB -0.169 32.291 32.500 -0.068 0.000 0.712 136 K HN 0.232 nan 8.250 nan 0.000 0.441 137 A N 0.116 122.918 122.820 -0.029 0.000 1.898 137 A HA -0.179 4.142 4.320 0.001 0.000 0.216 137 A C 2.042 179.632 177.584 0.010 0.000 1.181 137 A CA 1.338 53.366 52.037 -0.015 0.000 0.620 137 A CB -0.849 18.149 19.000 -0.002 0.000 0.819 137 A HN 0.571 nan 8.150 nan 0.000 0.442 138 Y N 1.359 121.620 120.300 -0.065 0.000 2.145 138 Y HA -0.238 4.313 4.550 0.001 0.000 0.286 138 Y C 1.842 177.718 175.900 -0.040 0.000 1.145 138 Y CA 2.124 60.198 58.100 -0.044 0.000 1.148 138 Y CB -0.258 38.175 38.460 -0.045 0.000 0.981 138 Y HN 0.349 nan 8.280 nan 0.000 0.507 139 D N 0.178 120.524 120.400 -0.089 0.000 2.117 139 D HA -0.175 4.466 4.640 0.001 0.000 0.197 139 D C 2.309 178.508 176.300 -0.169 0.000 0.987 139 D CA 1.523 55.430 54.000 -0.156 0.000 0.829 139 D CB -0.670 40.112 40.800 -0.030 0.000 0.961 139 D HN 0.492 nan 8.370 nan 0.000 0.460 140 A N 0.800 123.552 122.820 -0.114 0.000 1.877 140 A HA -0.042 4.279 4.320 0.001 0.000 0.216 140 A C 2.401 179.911 177.584 -0.123 0.000 1.186 140 A CA 2.155 54.135 52.037 -0.095 0.000 0.620 140 A CB -1.118 17.843 19.000 -0.066 0.000 0.822 140 A HN 0.310 nan 8.150 nan 0.000 0.443 141 G N -1.344 107.365 108.800 -0.151 0.000 2.422 141 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 141 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 141 G C 1.556 176.333 174.900 -0.204 0.000 1.146 141 G CA 1.623 46.632 45.100 -0.151 0.000 0.769 141 G HN 0.432 nan 8.290 nan 0.000 0.547 142 T N 0.262 114.617 114.554 -0.331 0.000 2.708 142 T HA -0.082 4.269 4.350 0.001 0.000 0.266 142 T C 2.115 176.701 174.700 -0.190 0.000 1.037 142 T CA 1.485 63.390 62.100 -0.324 0.000 1.146 142 T CB -0.150 68.429 68.868 -0.482 0.000 0.865 142 T HN 0.495 nan 8.240 nan 0.000 0.435 143 E N 0.529 120.634 120.200 -0.158 0.000 2.110 143 E HA -0.173 4.178 4.350 0.001 0.000 0.193 143 E C 2.084 178.636 176.600 -0.080 0.000 0.988 143 E CA 1.031 57.372 56.400 -0.099 0.000 0.804 143 E CB 0.005 29.657 29.700 -0.079 0.000 0.745 143 E HN 0.178 nan 8.360 nan 0.000 0.458 144 K N -0.645 119.704 120.400 -0.085 0.000 2.362 144 K HA -0.040 4.281 4.320 0.001 0.000 0.200 144 K C 0.865 177.427 176.600 -0.064 0.000 1.046 144 K CA 0.972 57.222 56.287 -0.061 0.000 0.952 144 K CB 0.040 32.505 32.500 -0.059 0.000 0.753 144 K HN 0.284 nan 8.250 nan 0.000 0.466 145 G N 0.167 108.912 108.800 -0.093 0.000 2.149 145 G HA2 -0.251 3.710 3.960 0.001 0.000 0.235 145 G HA3 -0.251 3.710 3.960 0.001 0.000 0.235 145 G C -0.227 174.596 174.900 -0.129 0.000 1.018 145 G CA 0.268 45.303 45.100 -0.108 0.000 0.728 145 G HN 0.192 nan 8.290 nan 0.000 0.508 146 L N -0.445 120.710 121.223 -0.114 0.000 2.439 146 L HA 0.473 4.814 4.340 0.001 0.000 0.261 146 L C 0.945 177.739 176.870 -0.128 0.000 1.153 146 L CA -1.064 53.726 54.840 -0.082 0.000 0.808 146 L CB 0.631 42.669 42.059 -0.035 0.000 1.126 146 L HN 0.213 nan 8.230 nan 0.000 0.460 147 H N 0.658 119.731 119.070 0.005 0.000 2.934 147 H HA 0.262 4.819 4.556 0.001 0.000 0.273 147 H C -0.722 174.622 175.328 0.026 0.000 1.121 147 H CA -0.105 55.954 56.048 0.019 0.000 1.451 147 H CB 0.532 30.311 29.762 0.028 0.000 1.469 147 H HN 0.126 nan 8.280 nan 0.000 0.476 148 V N 5.430 125.418 119.914 0.124 0.000 2.417 148 V HA 0.398 4.519 4.120 0.001 0.000 0.291 148 V C 0.120 176.324 176.094 0.183 0.000 1.024 148 V CA -0.792 61.584 62.300 0.126 0.000 0.861 148 V CB 1.499 33.365 31.823 0.073 0.000 0.985 148 V HN 0.755 nan 8.190 nan 0.000 0.436 149 R N 3.192 123.783 120.500 0.152 0.000 2.437 149 R HA 0.724 5.065 4.340 0.001 0.000 0.310 149 R C -1.333 175.036 176.300 0.115 0.000 0.955 149 R CA -0.633 55.545 56.100 0.129 0.000 0.851 149 R CB 2.323 32.675 30.300 0.087 0.000 1.161 149 R HN 0.518 nan 8.270 nan 0.000 0.446 150 V N 2.651 122.620 119.914 0.092 0.000 2.398 150 V HA 0.809 4.930 4.120 0.001 0.000 0.286 150 V C 0.544 176.662 176.094 0.039 0.000 1.026 150 V CA -0.173 62.161 62.300 0.056 0.000 0.868 150 V CB 1.342 33.154 31.823 -0.019 0.000 0.982 150 V HN 1.062 nan 8.190 nan 0.000 0.443 151 G N 3.913 112.742 108.800 0.048 0.000 2.364 151 G HA2 0.205 4.165 3.960 0.001 0.000 0.286 151 G HA3 0.205 4.165 3.960 0.001 0.000 0.286 151 G C -1.497 173.430 174.900 0.045 0.000 1.241 151 G CA -0.650 44.474 45.100 0.039 0.000 0.887 151 G HN 0.501 nan 8.290 nan 0.000 0.484 152 N N -0.143 118.577 118.700 0.033 0.000 2.509 152 N HA 0.632 5.372 4.740 0.001 0.000 0.287 152 N C 0.007 175.525 175.510 0.013 0.000 1.121 152 N CA 0.100 53.167 53.050 0.027 0.000 0.977 152 N CB 1.592 40.095 38.487 0.027 0.000 1.167 152 N HN 1.087 nan 8.380 nan 0.000 0.476 153 V N 0.200 120.113 119.914 -0.003 0.000 3.102 153 V HA 0.658 4.779 4.120 0.001 0.000 0.312 153 V C -0.800 175.276 176.094 -0.029 0.000 1.135 153 V CA -1.151 61.136 62.300 -0.021 0.000 1.022 153 V CB 1.762 33.564 31.823 -0.036 0.000 1.056 153 V HN 0.445 nan 8.190 nan 0.000 0.436 154 L N 1.942 123.143 121.223 -0.036 0.000 2.264 154 L HA 0.696 5.037 4.340 0.001 0.000 0.289 154 L C 0.263 177.108 176.870 -0.041 0.000 1.044 154 L CA 0.507 55.325 54.840 -0.036 0.000 0.807 154 L CB 1.296 43.331 42.059 -0.040 0.000 1.192 154 L HN 0.912 nan 8.230 nan 0.000 0.425 155 T N 5.745 120.278 114.554 -0.035 0.000 2.747 155 T HA 0.652 5.003 4.350 0.001 0.000 0.301 155 T C 0.087 174.780 174.700 -0.012 0.000 0.952 155 T CA -0.134 61.949 62.100 -0.028 0.000 0.983 155 T CB 0.441 69.291 68.868 -0.030 0.000 0.930 155 T HN 0.804 nan 8.240 nan 0.000 0.494 156 A N 2.829 125.643 122.820 -0.011 0.000 2.306 156 A HA 0.491 4.812 4.320 0.001 0.000 0.314 156 A C 0.905 178.501 177.584 0.020 0.000 1.164 156 A CA -0.653 51.381 52.037 -0.005 0.000 0.822 156 A CB 0.505 19.488 19.000 -0.028 0.000 1.130 156 A HN 0.670 nan 8.150 nan 0.000 0.496 157 D N 0.270 120.685 120.400 0.026 0.000 2.213 157 D HA 0.018 4.659 4.640 0.001 0.000 0.205 157 D C 0.763 177.099 176.300 0.059 0.000 0.961 157 D CA 1.629 55.654 54.000 0.041 0.000 0.853 157 D CB 0.154 40.976 40.800 0.037 0.000 0.967 157 D HN 0.441 nan 8.370 nan 0.000 0.496 158 V N -0.449 119.496 119.914 0.051 0.000 2.357 158 V HA 0.323 4.444 4.120 0.001 0.000 0.284 158 V C 0.801 176.928 176.094 0.055 0.000 1.018 158 V CA -0.899 61.447 62.300 0.078 0.000 0.841 158 V CB 1.011 32.878 31.823 0.073 0.000 0.991 158 V HN -0.089 nan 8.190 nan 0.000 0.437 159 F N 4.408 124.302 119.950 -0.093 0.000 2.163 159 F HA 0.229 4.757 4.527 0.002 0.000 0.297 159 F C 0.690 176.265 175.800 -0.375 0.000 1.094 159 F CA 0.850 58.690 58.000 -0.267 0.000 1.290 159 F CB 0.176 38.943 39.000 -0.387 0.000 1.017 159 F HN 0.490 nan 8.300 nan 0.000 0.483 160 Y N 1.623 122.061 120.300 0.230 0.000 2.385 160 Y HA 0.415 4.965 4.550 0.001 0.000 0.341 160 Y C 0.113 176.042 175.900 0.049 0.000 0.965 160 Y CA -0.669 57.505 58.100 0.124 0.000 1.180 160 Y CB 0.611 39.172 38.460 0.168 0.000 1.139 160 Y HN -0.235 nan 8.280 nan 0.000 0.502 161 R N 2.114 122.685 120.500 0.118 0.000 2.514 161 R HA 0.138 4.479 4.340 0.001 0.000 0.301 161 R C 1.178 177.520 176.300 0.071 0.000 0.962 161 R CA -0.471 55.669 56.100 0.066 0.000 0.882 161 R CB 1.258 31.559 30.300 0.002 0.000 1.143 161 R HN 0.847 nan 8.270 nan 0.000 0.452 162 E N 1.264 121.498 120.200 0.057 0.000 2.085 162 E HA -0.132 4.219 4.350 0.001 0.000 0.194 162 E C -0.280 176.338 176.600 0.030 0.000 0.994 162 E CA 1.005 57.431 56.400 0.044 0.000 0.801 162 E CB 0.231 29.951 29.700 0.034 0.000 0.743 162 E HN 0.305 nan 8.360 nan 0.000 0.453 163 S N -1.208 114.505 115.700 0.021 0.000 2.538 163 S HA 0.370 4.841 4.470 0.001 0.000 0.288 163 S C -0.178 174.423 174.600 0.002 0.000 1.108 163 S CA -0.723 57.485 58.200 0.012 0.000 0.971 163 S CB 1.441 64.647 63.200 0.010 0.000 1.041 163 S HN 0.197 nan 8.310 nan 0.000 0.483 164 M N 3.215 122.813 119.600 -0.003 0.000 2.493 164 M HA 0.228 4.708 4.480 0.001 0.000 0.244 164 M C 0.427 176.722 176.300 -0.009 0.000 1.182 164 M CA -0.084 55.207 55.300 -0.015 0.000 0.981 164 M CB 0.044 32.628 32.600 -0.027 0.000 1.551 164 M HN 0.621 nan 8.290 nan 0.000 0.476 165 D N 0.893 121.292 120.400 -0.002 0.000 2.106 165 D HA -0.200 4.441 4.640 0.001 0.000 0.191 165 D C 1.784 178.084 176.300 0.000 0.000 0.997 165 D CA 1.538 55.539 54.000 0.003 0.000 0.834 165 D CB 0.069 40.872 40.800 0.004 0.000 0.956 165 D HN 0.286 nan 8.370 nan 0.000 0.448 166 M N 0.069 119.663 119.600 -0.009 0.000 2.254 166 M HA -0.060 4.421 4.480 0.001 0.000 0.265 166 M C 2.300 178.588 176.300 -0.020 0.000 1.066 166 M CA 0.508 55.797 55.300 -0.018 0.000 1.123 166 M CB -0.690 31.895 32.600 -0.026 0.000 1.388 166 M HN -0.063 nan 8.290 nan 0.000 0.425 167 V N 0.419 120.320 119.914 -0.022 0.000 2.295 167 V HA -0.278 3.843 4.120 0.001 0.000 0.246 167 V C 2.494 178.584 176.094 -0.007 0.000 1.049 167 V CA 1.763 64.048 62.300 -0.026 0.000 1.024 167 V CB -0.798 30.998 31.823 -0.045 0.000 0.648 167 V HN 0.463 nan 8.190 nan 0.000 0.447 168 K N 0.235 120.636 120.400 0.002 0.000 2.032 168 K HA -0.272 4.048 4.320 0.001 0.000 0.209 168 K C 2.324 178.952 176.600 0.046 0.000 1.048 168 K CA 2.010 58.310 56.287 0.020 0.000 0.927 168 K CB -0.180 32.332 32.500 0.019 0.000 0.712 168 K HN 0.367 nan 8.250 nan 0.000 0.441 169 K N 0.661 121.089 120.400 0.047 0.000 2.063 169 K HA -0.138 4.183 4.320 0.001 0.000 0.208 169 K C 2.127 178.807 176.600 0.133 0.000 1.048 169 K CA 1.327 57.669 56.287 0.093 0.000 0.928 169 K CB -0.084 32.442 32.500 0.042 0.000 0.713 169 K HN 0.125 nan 8.250 nan 0.000 0.442 170 L N -0.100 121.148 121.223 0.041 0.000 2.083 170 L HA -0.134 4.206 4.340 0.001 0.000 0.209 170 L C 2.528 179.459 176.870 0.102 0.000 1.083 170 L CA 1.416 56.279 54.840 0.039 0.000 0.752 170 L CB -0.680 41.371 42.059 -0.014 0.000 0.899 170 L HN 0.426 nan 8.230 nan 0.000 0.433 171 G N -0.553 108.290 108.800 0.071 0.000 2.422 171 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 171 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 171 G C 1.124 176.073 174.900 0.081 0.000 1.146 171 G CA 0.799 45.935 45.100 0.061 0.000 0.769 171 G HN 0.306 nan 8.290 nan 0.000 0.547 172 D N -0.408 120.060 120.400 0.113 0.000 2.263 172 D HA -0.055 4.585 4.640 0.001 0.000 0.208 172 D C 0.940 177.261 176.300 0.035 0.000 0.971 172 D CA 0.666 54.713 54.000 0.079 0.000 0.867 172 D CB -0.131 40.726 40.800 0.095 0.000 0.929 172 D HN 0.447 nan 8.370 nan 0.000 0.492 173 Y N -0.412 119.884 120.300 -0.006 0.000 2.625 173 Y HA 0.348 4.899 4.550 0.001 0.000 0.285 173 Y C 1.711 177.607 175.900 -0.007 0.000 1.168 173 Y CA -0.037 58.058 58.100 -0.007 0.000 1.250 173 Y CB 0.546 39.001 38.460 -0.009 0.000 1.130 173 Y HN 0.003 nan 8.280 nan 0.000 0.526 174 G N -0.368 108.492 108.800 0.100 0.000 2.159 174 G HA2 -0.280 3.681 3.960 0.001 0.000 0.256 174 G HA3 -0.280 3.681 3.960 0.001 0.000 0.256 174 G C -0.007 174.925 174.900 0.053 0.000 0.977 174 G CA 0.175 45.309 45.100 0.056 0.000 0.652 174 G HN 0.113 nan 8.290 nan 0.000 0.531 175 V N 1.734 121.686 119.914 0.063 0.000 2.529 175 V HA 0.246 4.367 4.120 0.001 0.000 0.292 175 V C 1.942 178.045 176.094 0.015 0.000 1.028 175 V CA 0.554 62.874 62.300 0.032 0.000 1.074 175 V CB 1.232 33.068 31.823 0.022 0.000 0.958 175 V HN 0.311 nan 8.190 nan 0.000 0.481 176 L N 3.925 125.150 121.223 0.004 0.000 2.162 176 L HA 0.380 4.721 4.340 0.001 0.000 0.205 176 L C 0.958 177.806 176.870 -0.037 0.000 1.086 176 L CA 1.225 56.060 54.840 -0.008 0.000 0.778 176 L CB -0.084 41.976 42.059 0.000 0.000 0.928 176 L HN 0.804 nan 8.230 nan 0.000 0.446 177 A N -1.076 121.718 122.820 -0.042 0.000 2.601 177 A HA 0.636 4.957 4.320 0.001 0.000 0.291 177 A C -1.449 176.097 177.584 -0.063 0.000 1.075 177 A CA -0.448 51.547 52.037 -0.070 0.000 0.671 177 A CB 1.333 20.291 19.000 -0.071 0.000 1.277 177 A HN -0.225 nan 8.150 nan 0.000 0.417 178 V N 1.333 121.198 119.914 -0.083 0.000 2.513 178 V HA 0.719 4.840 4.120 0.001 0.000 0.299 178 V C -0.019 176.037 176.094 -0.063 0.000 1.035 178 V CA -0.024 62.227 62.300 -0.082 0.000 0.889 178 V CB 1.206 32.956 31.823 -0.122 0.000 0.988 178 V HN 1.216 nan 8.190 nan 0.000 0.440 179 E N 3.760 123.935 120.200 -0.042 0.000 2.368 179 E HA 0.642 4.993 4.350 0.001 0.000 0.257 179 E C -0.791 175.808 176.600 -0.002 0.000 1.022 179 E CA -0.857 55.536 56.400 -0.012 0.000 0.886 179 E CB 1.658 31.348 29.700 -0.016 0.000 1.740 179 E HN 0.330 nan 8.360 nan 0.000 0.456 180 M N -0.315 119.292 119.600 0.012 0.000 3.039 180 M HA 0.342 4.823 4.480 0.001 0.000 0.442 180 M C -0.589 175.720 176.300 0.014 0.000 1.408 180 M CA 0.192 55.505 55.300 0.022 0.000 0.804 180 M CB 0.796 33.428 32.600 0.054 0.000 1.471 180 M HN 0.566 nan 8.290 nan 0.000 0.516 181 E N -1.354 118.841 120.200 -0.008 0.000 2.640 181 E HA 0.119 4.469 4.350 0.001 0.000 0.197 181 E C 1.485 178.059 176.600 -0.045 0.000 0.925 181 E CA 0.456 56.853 56.400 -0.004 0.000 1.604 181 E CB 0.514 30.221 29.700 0.012 0.000 1.769 181 E HN 0.061 nan 8.360 nan 0.000 0.965 182 T N 0.359 114.840 114.554 -0.122 0.000 2.746 182 T HA -0.149 4.202 4.350 0.001 0.000 0.267 182 T C 1.779 176.311 174.700 -0.280 0.000 1.039 182 T CA 1.938 63.854 62.100 -0.306 0.000 1.142 182 T CB -0.399 68.192 68.868 -0.461 0.000 0.866 182 T HN 0.153 nan 8.240 nan 0.000 0.444 183 T N 1.970 116.451 114.554 -0.123 0.000 2.653 183 T HA -0.161 4.190 4.350 0.001 0.000 0.268 183 T C 2.317 177.070 174.700 0.088 0.000 1.035 183 T CA 1.429 63.534 62.100 0.008 0.000 1.154 183 T CB -0.560 68.337 68.868 0.048 0.000 0.862 183 T HN 0.466 nan 8.240 nan 0.000 0.441 184 A N 0.973 123.831 122.820 0.063 0.000 1.873 184 A HA 0.019 4.339 4.320 0.001 0.000 0.215 184 A C 2.248 179.915 177.584 0.138 0.000 1.186 184 A CA 1.369 53.463 52.037 0.095 0.000 0.616 184 A CB -0.797 18.246 19.000 0.072 0.000 0.823 184 A HN 0.421 nan 8.150 nan 0.000 0.442 185 L N -1.507 119.793 121.223 0.130 0.000 2.017 185 L HA -0.149 4.192 4.340 0.001 0.000 0.208 185 L C 2.272 179.350 176.870 0.348 0.000 1.073 185 L CA 1.993 56.957 54.840 0.207 0.000 0.745 185 L CB -0.862 41.307 42.059 0.184 0.000 0.894 185 L HN 0.441 nan 8.230 nan 0.000 0.432 186 Y N -0.074 120.297 120.300 0.118 0.000 2.242 186 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 186 Y C 2.689 178.696 175.900 0.178 0.000 1.137 186 Y CA 1.372 59.552 58.100 0.133 0.000 1.181 186 Y CB -1.501 37.032 38.460 0.122 0.000 0.989 186 Y HN 0.233 nan 8.280 nan 0.000 0.527 187 T N 0.506 115.281 114.554 0.368 0.000 2.737 187 T HA -0.121 4.230 4.350 0.001 0.000 0.265 187 T C 2.230 177.016 174.700 0.144 0.000 1.038 187 T CA 1.217 63.491 62.100 0.290 0.000 1.144 187 T CB -0.561 68.433 68.868 0.210 0.000 0.866 187 T HN 0.183 nan 8.240 nan 0.000 0.434 188 L N 0.726 122.038 121.223 0.148 0.000 2.093 188 L HA 0.000 4.341 4.340 0.001 0.000 0.208 188 L C 3.046 180.030 176.870 0.190 0.000 1.085 188 L CA 0.972 55.893 54.840 0.136 0.000 0.755 188 L CB -0.658 41.525 42.059 0.205 0.000 0.904 188 L HN 0.233 nan 8.230 nan 0.000 0.435 189 A N 0.248 123.190 122.820 0.203 0.000 1.902 189 A HA -0.198 4.122 4.320 0.001 0.000 0.217 189 A C 2.545 180.209 177.584 0.133 0.000 1.181 189 A CA 1.826 53.973 52.037 0.183 0.000 0.623 189 A CB -0.708 18.382 19.000 0.150 0.000 0.818 189 A HN 0.395 nan 8.150 nan 0.000 0.443 190 A N -0.283 122.608 122.820 0.118 0.000 1.902 190 A HA -0.180 4.141 4.320 0.001 0.000 0.217 190 A C 2.136 179.733 177.584 0.022 0.000 1.181 190 A CA 2.013 54.109 52.037 0.097 0.000 0.623 190 A CB -0.504 18.609 19.000 0.188 0.000 0.818 190 A HN 0.558 nan 8.150 nan 0.000 0.443 191 K N -1.510 118.842 120.400 -0.079 0.000 2.074 191 K HA -0.186 4.135 4.320 0.001 0.000 0.209 191 K C 1.160 177.529 176.600 -0.385 0.000 1.048 191 K CA 1.939 58.034 56.287 -0.319 0.000 0.926 191 K CB -0.280 31.861 32.500 -0.599 0.000 0.713 191 K HN 0.650 nan 8.250 nan 0.000 0.444 192 Y N -0.618 119.706 120.300 0.040 0.000 2.485 192 Y HA 0.204 4.755 4.550 0.002 0.000 0.260 192 Y C 1.028 176.948 175.900 0.032 0.000 1.173 192 Y CA -0.030 58.089 58.100 0.031 0.000 1.252 192 Y CB 1.096 39.575 38.460 0.032 0.000 1.123 192 Y HN 0.308 nan 8.280 nan 0.000 0.524 193 G N 1.432 110.309 108.800 0.127 0.000 2.249 193 G HA2 -0.252 3.709 3.960 0.001 0.000 0.273 193 G HA3 -0.252 3.709 3.960 0.001 0.000 0.273 193 G C -0.000 174.955 174.900 0.093 0.000 1.036 193 G CA 0.427 45.582 45.100 0.091 0.000 0.824 193 G HN 0.369 nan 8.290 nan 0.000 0.504 194 V N -4.012 115.968 119.914 0.110 0.000 3.204 194 V HA 0.876 4.997 4.120 0.001 0.000 0.316 194 V C -0.054 176.079 176.094 0.065 0.000 1.160 194 V CA -1.784 60.569 62.300 0.088 0.000 1.044 194 V CB 1.978 33.863 31.823 0.104 0.000 1.136 194 V HN 0.146 nan 8.190 nan 0.000 0.455 195 N N 1.303 120.032 118.700 0.049 0.000 2.392 195 N HA 0.786 5.527 4.740 0.001 0.000 0.283 195 N C -0.529 174.993 175.510 0.020 0.000 1.003 195 N CA 0.022 53.083 53.050 0.019 0.000 0.892 195 N CB 1.741 40.234 38.487 0.011 0.000 1.193 195 N HN 1.211 nan 8.380 nan 0.000 0.487 196 A N 1.511 124.319 122.820 -0.020 0.000 2.454 196 A HA 0.842 5.163 4.320 0.001 0.000 0.302 196 A C -1.317 176.226 177.584 -0.068 0.000 1.079 196 A CA -0.530 51.517 52.037 0.017 0.000 0.731 196 A CB 1.461 20.533 19.000 0.121 0.000 1.299 196 A HN 0.529 nan 8.150 nan 0.000 0.413 197 L N 0.141 121.435 121.223 0.119 0.000 2.582 197 L HA 0.717 5.058 4.340 0.001 0.000 0.257 197 L C -0.862 176.210 176.870 0.336 0.000 0.974 197 L CA 0.195 55.151 54.840 0.193 0.000 0.851 197 L CB 2.401 44.500 42.059 0.067 0.000 1.424 197 L HN 0.598 nan 8.230 nan 0.000 0.412 198 S N 1.748 117.675 115.700 0.377 0.000 2.519 198 S HA 0.829 5.300 4.470 0.001 0.000 0.309 198 S C -1.206 173.463 174.600 0.115 0.000 1.100 198 S CA -0.513 57.789 58.200 0.171 0.000 1.059 198 S CB 1.721 64.943 63.200 0.037 0.000 1.008 198 S HN 0.391 nan 8.310 nan 0.000 0.478 199 V N 5.120 125.074 119.914 0.067 0.000 2.444 199 V HA 0.559 4.680 4.120 0.001 0.000 0.294 199 V C -0.708 175.408 176.094 0.037 0.000 1.022 199 V CA -0.570 61.755 62.300 0.043 0.000 0.850 199 V CB 1.165 32.992 31.823 0.006 0.000 0.992 199 V HN 0.725 nan 8.190 nan 0.000 0.426 200 L N 3.415 124.664 121.223 0.044 0.000 2.386 200 L HA 0.624 4.965 4.340 0.001 0.000 0.271 200 L C -0.019 176.887 176.870 0.061 0.000 0.993 200 L CA -0.464 54.407 54.840 0.053 0.000 0.819 200 L CB 2.526 44.606 42.059 0.034 0.000 1.294 200 L HN 0.480 nan 8.230 nan 0.000 0.414 201 T N 1.761 116.370 114.554 0.092 0.000 2.744 201 T HA 0.284 4.635 4.350 0.001 0.000 0.291 201 T C 0.120 174.853 174.700 0.055 0.000 0.957 201 T CA -0.435 61.722 62.100 0.095 0.000 1.002 201 T CB 1.337 70.307 68.868 0.171 0.000 0.919 201 T HN 0.225 nan 8.240 nan 0.000 0.468 202 V N 4.631 124.563 119.914 0.029 0.000 2.434 202 V HA 0.053 4.174 4.120 0.001 0.000 0.281 202 V C 1.416 177.513 176.094 0.005 0.000 1.005 202 V CA 0.396 62.690 62.300 -0.011 0.000 1.089 202 V CB 0.068 31.867 31.823 -0.040 0.000 0.978 202 V HN 1.133 nan 8.190 nan 0.000 0.474 203 S N 2.229 117.927 115.700 -0.003 0.000 2.505 203 S HA 0.213 4.684 4.470 0.001 0.000 0.216 203 S C 0.223 174.834 174.600 0.020 0.000 1.018 203 S CA 0.125 58.332 58.200 0.011 0.000 0.911 203 S CB 0.094 63.297 63.200 0.005 0.000 0.818 203 S HN 0.905 nan 8.310 nan 0.000 0.497 204 D N -1.050 119.349 120.400 -0.002 0.000 2.677 204 D HA 0.398 5.039 4.640 0.001 0.000 0.298 204 D C -1.199 175.084 176.300 -0.029 0.000 1.250 204 D CA -0.823 53.195 54.000 0.030 0.000 0.888 204 D CB 0.506 41.326 40.800 0.034 0.000 1.397 204 D HN 0.099 nan 8.370 nan 0.000 0.461 205 H N -0.418 118.641 119.070 -0.017 0.000 2.621 205 H HA 0.377 4.934 4.556 0.001 0.000 0.360 205 H C -0.102 175.198 175.328 -0.047 0.000 1.163 205 H CA -0.968 55.062 56.048 -0.029 0.000 1.194 205 H CB 1.732 31.482 29.762 -0.020 0.000 1.649 205 H HN 0.452 nan 8.280 nan 0.000 0.532 219 T N -0.742 113.895 114.554 0.139 0.000 2.777 219 T HA -0.171 4.180 4.350 0.001 0.000 0.266 219 T C 1.477 176.260 174.700 0.138 0.000 1.040 219 T CA 1.947 64.126 62.100 0.132 0.000 1.141 219 T CB -0.347 68.575 68.868 0.090 0.000 0.868 219 T HN 0.674 nan 8.240 nan 0.000 0.444 220 T N 1.056 115.690 114.554 0.133 0.000 2.708 220 T HA -0.120 4.231 4.350 0.001 0.000 0.266 220 T C 1.641 176.429 174.700 0.147 0.000 1.037 220 T CA 1.273 63.447 62.100 0.123 0.000 1.146 220 T CB -0.611 68.328 68.868 0.117 0.000 0.865 220 T HN 0.382 nan 8.240 nan 0.000 0.435 221 F N 1.639 121.621 119.950 0.053 0.000 2.126 221 F HA -0.070 4.457 4.527 0.001 0.000 0.299 221 F C 2.213 178.083 175.800 0.115 0.000 1.096 221 F CA 2.010 60.044 58.000 0.056 0.000 1.255 221 F CB -0.447 38.567 39.000 0.022 0.000 0.997 221 F HN 0.288 nan 8.300 nan 0.000 0.479 222 N N -0.024 118.799 118.700 0.204 0.000 2.069 222 N HA -0.223 4.518 4.740 0.001 0.000 0.191 222 N C 1.649 177.196 175.510 0.061 0.000 1.031 222 N CA 1.616 54.827 53.050 0.268 0.000 0.852 222 N CB -0.231 38.491 38.487 0.391 0.000 1.018 222 N HN 0.458 nan 8.380 nan 0.000 0.423 223 E N 0.690 120.915 120.200 0.042 0.000 2.110 223 E HA -0.206 4.145 4.350 0.001 0.000 0.193 223 E C 2.002 178.537 176.600 -0.110 0.000 0.988 223 E CA 0.812 57.205 56.400 -0.011 0.000 0.804 223 E CB -0.065 29.644 29.700 0.015 0.000 0.745 223 E HN 0.405 nan 8.360 nan 0.000 0.458 224 M N 0.710 120.219 119.600 -0.152 0.000 2.132 224 M HA -0.162 4.319 4.480 0.001 0.000 0.263 224 M C 1.889 177.986 176.300 -0.338 0.000 1.065 224 M CA 1.271 56.449 55.300 -0.203 0.000 1.122 224 M CB 0.109 32.607 32.600 -0.171 0.000 1.365 224 M HN 0.060 nan 8.290 nan 0.000 0.411 225 I N 0.931 121.174 120.570 -0.545 0.000 2.208 225 I HA -0.278 3.893 4.170 0.001 0.000 0.245 225 I C 2.080 177.796 176.117 -0.669 0.000 1.097 225 I CA 1.708 62.589 61.300 -0.698 0.000 1.363 225 I CB -1.590 35.822 38.000 -0.980 0.000 1.051 225 I HN 0.413 nan 8.210 nan 0.000 0.413 226 E N 0.738 120.610 120.200 -0.547 0.000 2.077 226 E HA -0.228 4.123 4.350 0.001 0.000 0.193 226 E C 2.168 178.630 176.600 -0.230 0.000 0.989 226 E CA 1.657 57.838 56.400 -0.365 0.000 0.800 226 E CB -0.256 29.381 29.700 -0.106 0.000 0.746 226 E HN 0.666 nan 8.360 nan 0.000 0.452 227 I N -1.530 118.928 120.570 -0.187 0.000 2.439 227 I HA -0.028 4.142 4.170 0.001 0.000 0.251 227 I C 2.222 178.256 176.117 -0.138 0.000 1.139 227 I CA 1.291 62.516 61.300 -0.126 0.000 1.438 227 I CB -0.137 37.805 38.000 -0.097 0.000 1.085 227 I HN -0.078 nan 8.210 nan 0.000 0.427 228 A N 1.569 124.272 122.820 -0.194 0.000 1.898 228 A HA -0.014 4.307 4.320 0.001 0.000 0.216 228 A C 2.235 179.705 177.584 -0.190 0.000 1.181 228 A CA 1.410 53.344 52.037 -0.171 0.000 0.620 228 A CB -0.824 18.062 19.000 -0.190 0.000 0.819 228 A HN 0.447 nan 8.150 nan 0.000 0.442 229 L N 0.243 121.281 121.223 -0.310 0.000 2.017 229 L HA -0.184 4.157 4.340 0.001 0.000 0.208 229 L C 2.020 178.815 176.870 -0.125 0.000 1.073 229 L CA 2.136 56.769 54.840 -0.345 0.000 0.745 229 L CB -1.668 39.890 42.059 -0.835 0.000 0.894 229 L HN 0.363 nan 8.230 nan 0.000 0.432 230 D N 0.018 120.380 120.400 -0.064 0.000 2.104 230 D HA -0.145 4.496 4.640 0.001 0.000 0.194 230 D C 2.190 178.487 176.300 -0.006 0.000 0.994 230 D CA 1.556 55.569 54.000 0.023 0.000 0.830 230 D CB 0.013 40.825 40.800 0.020 0.000 0.959 230 D HN 0.278 nan 8.370 nan 0.000 0.452 231 A N 0.621 123.418 122.820 -0.038 0.000 2.067 231 A HA 0.194 4.515 4.320 0.001 0.000 0.219 231 A C 1.467 179.036 177.584 -0.026 0.000 1.158 231 A CA 1.238 53.254 52.037 -0.035 0.000 0.661 231 A CB -0.424 18.550 19.000 -0.043 0.000 0.801 231 A HN 0.265 nan 8.150 nan 0.000 0.452 232 A N 0.000 122.802 122.820 -0.029 0.000 2.254 232 A HA 0.000 4.321 4.320 0.001 0.000 0.244 232 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 232 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486