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 2b55_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGXXX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 E N 0.440 120.627 120.200 -0.021 0.000 2.482 2 E HA 0.038 4.393 4.350 0.007 0.000 0.196 2 E C 0.092 176.659 176.600 -0.054 0.000 1.047 2 E CA 1.087 57.467 56.400 -0.033 0.000 0.869 2 E CB -0.370 29.309 29.700 -0.036 0.000 0.836 2 E HN 0.729 nan 8.360 nan 0.000 0.520 3 N N -0.404 118.259 118.700 -0.062 0.000 2.282 3 N HA 0.108 4.852 4.740 0.007 0.000 0.185 3 N C -0.575 174.651 175.510 -0.474 0.000 1.099 3 N CA 0.055 52.946 53.050 -0.266 0.000 0.878 3 N CB 0.310 38.575 38.487 -0.370 0.000 0.993 3 N HN -0.034 nan 8.380 nan 0.000 0.481 4 F N 1.325 121.220 119.950 -0.093 0.000 2.495 4 F HA 0.368 4.899 4.527 0.006 0.000 0.327 4 F C -0.114 175.634 175.800 -0.088 0.000 1.103 4 F CA -1.216 56.734 58.000 -0.083 0.000 0.949 4 F CB 1.465 40.412 39.000 -0.089 0.000 1.142 4 F HN -0.116 nan 8.300 nan 0.000 0.457 5 Q N 2.885 122.734 119.800 0.083 0.000 2.327 5 Q HA 0.446 4.791 4.340 0.007 0.000 0.270 5 Q C -1.283 174.731 176.000 0.023 0.000 1.022 5 Q CA -1.050 54.765 55.803 0.020 0.000 0.773 5 Q CB 1.976 30.706 28.738 -0.013 0.000 1.251 5 Q HN 0.608 nan 8.270 nan 0.000 0.457 6 K N 1.700 122.088 120.400 -0.019 0.000 2.436 6 K HA 0.074 4.398 4.320 0.007 0.000 0.275 6 K C 0.390 176.994 176.600 0.007 0.000 0.999 6 K CA -0.078 56.193 56.287 -0.028 0.000 0.980 6 K CB 1.234 33.623 32.500 -0.184 0.000 0.919 6 K HN 0.497 nan 8.250 nan 0.000 0.484 7 V N 1.449 121.387 119.914 0.040 0.000 2.908 7 V HA -0.020 4.104 4.120 0.007 0.000 0.240 7 V C 0.122 176.254 176.094 0.064 0.000 1.117 7 V CA 0.836 63.151 62.300 0.025 0.000 1.133 7 V CB -0.226 31.584 31.823 -0.022 0.000 0.857 7 V HN 0.998 nan 8.190 nan 0.000 0.478 8 E N -0.609 119.669 120.200 0.130 0.000 2.392 8 E HA 0.255 4.609 4.350 0.007 0.000 0.281 8 E C -1.057 175.686 176.600 0.238 0.000 1.088 8 E CA -0.869 55.630 56.400 0.166 0.000 0.850 8 E CB 1.354 31.104 29.700 0.084 0.000 1.267 8 E HN 0.036 nan 8.360 nan 0.000 0.438 9 K N 2.510 123.004 120.400 0.157 0.000 2.315 9 K HA 0.206 4.531 4.320 0.007 0.000 0.291 9 K C 0.480 177.019 176.600 -0.102 0.000 1.074 9 K CA -0.189 56.007 56.287 -0.151 0.000 0.936 9 K CB 0.274 32.635 32.500 -0.231 0.000 1.049 9 K HN 0.593 nan 8.250 nan 0.000 0.471 10 I N 2.821 123.339 120.570 -0.087 0.000 2.493 10 I HA -0.118 4.056 4.170 0.007 0.000 0.254 10 I C 1.225 177.307 176.117 -0.058 0.000 1.160 10 I CA 1.199 62.495 61.300 -0.008 0.000 1.445 10 I CB -0.061 37.978 38.000 0.065 0.000 1.086 10 I HN 0.926 nan 8.210 nan 0.000 0.433 11 G N -0.007 108.712 108.800 -0.134 0.000 2.343 11 G HA2 0.148 4.112 3.960 0.007 0.000 0.289 11 G HA3 0.148 4.112 3.960 0.007 0.000 0.289 11 G C -1.692 173.122 174.900 -0.143 0.000 1.295 11 G CA -0.728 44.303 45.100 -0.115 0.000 0.869 11 G HN -0.062 nan 8.290 nan 0.000 0.522 12 E N -0.496 119.643 120.200 -0.102 0.000 2.165 12 E HA 0.635 4.989 4.350 0.007 0.000 0.266 12 E C 0.594 177.151 176.600 -0.072 0.000 0.889 12 E CA 0.398 56.744 56.400 -0.089 0.000 0.756 12 E CB 1.344 30.997 29.700 -0.078 0.000 1.131 12 E HN 0.872 nan 8.360 nan 0.000 0.411 13 G N 0.654 109.422 108.800 -0.055 0.000 2.606 13 G HA2 0.261 4.226 3.960 0.007 0.000 0.262 13 G HA3 0.261 4.226 3.960 0.007 0.000 0.262 13 G C 0.704 175.535 174.900 -0.115 0.000 1.394 13 G CA 0.123 45.192 45.100 -0.053 0.000 1.044 13 G HN 0.530 nan 8.290 nan 0.000 0.553 14 T N -3.170 111.241 114.554 -0.239 0.000 3.037 14 T HA 0.063 4.418 4.350 0.007 0.000 0.252 14 T C 1.101 175.518 174.700 -0.471 0.000 1.073 14 T CA 0.664 62.514 62.100 -0.416 0.000 1.091 14 T CB -0.165 68.331 68.868 -0.619 0.000 0.935 14 T HN 0.351 nan 8.240 nan 0.000 0.488 15 Y N 2.216 122.513 120.300 -0.006 0.000 2.625 15 Y HA 0.587 5.141 4.550 0.007 0.000 0.285 15 Y C 1.450 177.347 175.900 -0.004 0.000 1.168 15 Y CA -0.389 57.711 58.100 -0.001 0.000 1.250 15 Y CB -0.006 38.462 38.460 0.013 0.000 1.130 15 Y HN 0.588 nan 8.280 nan 0.000 0.526 16 G N -0.500 108.335 108.800 0.057 0.000 2.331 16 G HA2 0.050 4.014 3.960 0.007 0.000 0.402 16 G HA3 0.050 4.014 3.960 0.007 0.000 0.402 16 G C -1.723 173.192 174.900 0.025 0.000 1.275 16 G CA -0.648 44.477 45.100 0.041 0.000 1.003 16 G HN 0.125 nan 8.290 nan 0.000 0.500 17 V N -0.399 119.532 119.914 0.028 0.000 2.644 17 V HA 0.756 4.880 4.120 0.007 0.000 0.295 17 V C 0.133 176.216 176.094 -0.018 0.000 1.053 17 V CA -0.431 61.848 62.300 -0.036 0.000 0.987 17 V CB 1.436 33.230 31.823 -0.049 0.000 1.006 17 V HN 1.156 nan 8.190 nan 0.000 0.472 18 V N 6.912 126.747 119.914 -0.131 0.000 2.495 18 V HA 0.554 4.679 4.120 0.007 0.000 0.298 18 V C -1.063 174.915 176.094 -0.193 0.000 1.031 18 V CA -0.509 61.769 62.300 -0.037 0.000 0.871 18 V CB 1.522 33.349 31.823 0.006 0.000 0.988 18 V HN 0.871 nan 8.190 nan 0.000 0.432 19 Y N 2.195 122.552 120.300 0.096 0.000 2.499 19 Y HA 0.480 5.034 4.550 0.006 0.000 0.347 19 Y C 0.171 176.120 175.900 0.082 0.000 0.987 19 Y CA -0.914 57.234 58.100 0.079 0.000 1.044 19 Y CB 2.009 40.511 38.460 0.069 0.000 1.245 19 Y HN 0.478 nan 8.280 nan 0.000 0.461 20 K N 2.369 122.895 120.400 0.209 0.000 2.262 20 K HA 0.790 5.114 4.320 0.007 0.000 0.282 20 K C -1.135 175.487 176.600 0.037 0.000 1.066 20 K CA -0.155 56.156 56.287 0.040 0.000 0.901 20 K CB 0.329 32.755 32.500 -0.124 0.000 1.089 20 K HN 0.793 nan 8.250 nan 0.000 0.476 21 A N 4.286 127.128 122.820 0.037 0.000 2.479 21 A HA 0.569 4.893 4.320 0.007 0.000 0.296 21 A C -1.279 176.347 177.584 0.071 0.000 1.121 21 A CA -0.943 51.138 52.037 0.073 0.000 0.743 21 A CB 1.422 20.508 19.000 0.143 0.000 1.323 21 A HN 0.827 nan 8.150 nan 0.000 0.415 22 R N 1.325 121.866 120.500 0.068 0.000 2.387 22 R HA 0.254 4.598 4.340 0.007 0.000 0.314 22 R C -0.820 175.485 176.300 0.009 0.000 0.958 22 R CA -0.609 55.508 56.100 0.029 0.000 0.846 22 R CB 0.812 31.100 30.300 -0.020 0.000 1.147 22 R HN 0.806 nan 8.270 nan 0.000 0.447 23 N N 4.002 122.670 118.700 -0.054 0.000 2.399 23 N HA -0.020 4.724 4.740 0.007 0.000 0.259 23 N C 0.054 175.390 175.510 -0.290 0.000 1.160 23 N CA 0.367 53.194 53.050 -0.373 0.000 0.946 23 N CB 0.906 39.207 38.487 -0.310 0.000 1.156 23 N HN 0.632 nan 8.380 nan 0.000 0.489 24 K N 2.709 122.925 120.400 -0.307 0.000 2.362 24 K HA -0.122 4.203 4.320 0.007 0.000 0.202 24 K C 1.305 177.800 176.600 -0.176 0.000 1.045 24 K CA 1.103 57.274 56.287 -0.193 0.000 0.936 24 K CB 0.272 32.669 32.500 -0.170 0.000 0.747 24 K HN 0.554 nan 8.250 nan 0.000 0.467 25 L N -0.580 120.505 121.223 -0.229 0.000 2.194 25 L HA -0.064 4.281 4.340 0.007 0.000 0.197 25 L C 2.604 179.402 176.870 -0.119 0.000 1.106 25 L CA 1.286 56.027 54.840 -0.165 0.000 0.785 25 L CB -1.002 40.946 42.059 -0.185 0.000 0.960 25 L HN 0.169 nan 8.230 nan 0.000 0.465 26 T N -2.664 111.816 114.554 -0.122 0.000 3.055 26 T HA 0.109 4.463 4.350 0.007 0.000 0.265 26 T C 1.531 176.199 174.700 -0.054 0.000 1.111 26 T CA 0.653 62.711 62.100 -0.070 0.000 1.118 26 T CB 0.051 68.892 68.868 -0.046 0.000 0.909 26 T HN 0.575 nan 8.240 nan 0.000 0.501 27 G N 0.832 109.588 108.800 -0.073 0.000 2.162 27 G HA2 -0.254 3.710 3.960 0.007 0.000 0.260 27 G HA3 -0.254 3.710 3.960 0.007 0.000 0.260 27 G C -0.126 174.759 174.900 -0.025 0.000 0.976 27 G CA 0.261 45.331 45.100 -0.050 0.000 0.655 27 G HN 0.809 nan 8.290 nan 0.000 0.533 28 E N 0.310 120.501 120.200 -0.015 0.000 2.349 28 E HA 0.547 4.901 4.350 0.007 0.000 0.265 28 E C 0.726 177.346 176.600 0.034 0.000 1.064 28 E CA 0.029 56.443 56.400 0.023 0.000 0.886 28 E CB 1.383 31.111 29.700 0.047 0.000 1.036 28 E HN 1.032 nan 8.360 nan 0.000 0.413 29 V N 2.852 122.786 119.914 0.033 0.000 2.427 29 V HA 0.768 4.893 4.120 0.007 0.000 0.286 29 V C 0.015 176.143 176.094 0.057 0.000 1.034 29 V CA -0.418 61.869 62.300 -0.021 0.000 0.893 29 V CB 0.800 32.531 31.823 -0.154 0.000 0.982 29 V HN 0.550 nan 8.190 nan 0.000 0.452 30 V N 1.393 121.359 119.914 0.087 0.000 3.156 30 V HA 1.040 5.164 4.120 0.007 0.000 0.310 30 V C 0.122 176.355 176.094 0.231 0.000 1.234 30 V CA -0.626 61.798 62.300 0.206 0.000 1.065 30 V CB 1.567 33.521 31.823 0.218 0.000 1.088 30 V HN 1.668 nan 8.190 nan 0.000 0.451 31 A N 1.604 124.618 122.820 0.323 0.000 2.256 31 A HA 0.785 5.109 4.320 0.007 0.000 0.317 31 A C -0.896 176.851 177.584 0.273 0.000 1.318 31 A CA -0.394 51.846 52.037 0.340 0.000 0.894 31 A CB 0.571 19.784 19.000 0.356 0.000 1.165 31 A HN 1.199 nan 8.150 nan 0.000 0.525 32 L N 2.552 123.905 121.223 0.218 0.000 2.257 32 L HA 0.465 4.809 4.340 0.007 0.000 0.290 32 L C 0.148 177.167 176.870 0.248 0.000 1.044 32 L CA 0.035 54.974 54.840 0.166 0.000 0.810 32 L CB 0.946 43.059 42.059 0.091 0.000 1.193 32 L HN 0.620 nan 8.230 nan 0.000 0.425 33 K N 5.271 125.818 120.400 0.245 0.000 2.316 33 K HA 0.383 4.707 4.320 0.007 0.000 0.267 33 K C -0.854 175.836 176.600 0.150 0.000 1.025 33 K CA -0.525 55.901 56.287 0.230 0.000 0.896 33 K CB 0.608 33.291 32.500 0.305 0.000 1.124 33 K HN 0.527 nan 8.250 nan 0.000 0.451 34 K N 5.146 125.621 120.400 0.125 0.000 2.227 34 K HA 0.334 4.658 4.320 0.007 0.000 0.280 34 K C -0.138 176.416 176.600 -0.077 0.000 1.041 34 K CA -0.354 55.883 56.287 -0.083 0.000 0.905 34 K CB 1.112 33.612 32.500 -0.001 0.000 1.068 34 K HN 0.459 nan 8.250 nan 0.000 0.470 44 V N 1.616 121.615 119.914 0.142 0.000 2.530 44 V HA 0.332 4.457 4.120 0.007 0.000 0.282 44 V C -1.637 174.475 176.094 0.031 0.000 1.048 44 V CA -0.921 61.420 62.300 0.067 0.000 0.997 44 V CB 1.079 32.894 31.823 -0.013 0.000 0.987 44 V HN 0.575 nan 8.190 nan 0.000 0.477 45 P HA 0.095 nan 4.420 nan 0.000 0.261 45 P C 0.716 178.007 177.300 -0.015 0.000 1.183 45 P CA 0.367 63.466 63.100 -0.002 0.000 0.761 45 P CB 0.604 32.299 31.700 -0.008 0.000 0.785 46 S N 1.392 117.097 115.700 0.008 0.000 2.387 46 S HA -0.136 4.338 4.470 0.007 0.000 0.226 46 S C 1.966 176.561 174.600 -0.008 0.000 1.026 46 S CA 1.687 59.892 58.200 0.009 0.000 0.972 46 S CB -0.766 62.449 63.200 0.025 0.000 0.814 46 S HN 0.753 nan 8.310 nan 0.000 0.477 47 T N 1.080 115.631 114.554 -0.006 0.000 2.759 47 T HA -0.037 4.317 4.350 0.007 0.000 0.269 47 T C 1.833 176.520 174.700 -0.022 0.000 1.042 47 T CA 1.288 63.383 62.100 -0.009 0.000 1.140 47 T CB -0.473 68.393 68.868 -0.003 0.000 0.864 47 T HN 0.311 nan 8.240 nan 0.000 0.455 48 A N 1.646 124.448 122.820 -0.031 0.000 1.929 48 A HA 0.165 4.490 4.320 0.007 0.000 0.216 48 A C 2.430 179.971 177.584 -0.072 0.000 1.176 48 A CA 1.137 53.145 52.037 -0.049 0.000 0.628 48 A CB -0.588 18.380 19.000 -0.053 0.000 0.816 48 A HN 0.505 nan 8.150 nan 0.000 0.444 49 I N 0.039 120.558 120.570 -0.084 0.000 2.163 49 I HA -0.239 3.935 4.170 0.007 0.000 0.243 49 I C 2.505 178.586 176.117 -0.060 0.000 1.085 49 I CA 1.665 62.905 61.300 -0.099 0.000 1.347 49 I CB -1.355 36.597 38.000 -0.080 0.000 1.044 49 I HN 0.311 nan 8.210 nan 0.000 0.408 50 R N 0.550 121.027 120.500 -0.038 0.000 2.120 50 R HA -0.127 4.218 4.340 0.007 0.000 0.234 50 R C 2.166 178.443 176.300 -0.039 0.000 1.123 50 R CA 0.792 56.874 56.100 -0.029 0.000 0.975 50 R CB -0.179 30.110 30.300 -0.018 0.000 0.866 50 R HN 0.394 nan 8.270 nan 0.000 0.446 51 E N 0.785 120.959 120.200 -0.044 0.000 2.017 51 E HA -0.162 4.192 4.350 0.007 0.000 0.193 51 E C 2.107 178.667 176.600 -0.065 0.000 0.997 51 E CA 1.217 57.588 56.400 -0.048 0.000 0.804 51 E CB -0.254 29.420 29.700 -0.045 0.000 0.757 51 E HN 0.350 nan 8.360 nan 0.000 0.448 52 I N 1.289 121.813 120.570 -0.077 0.000 2.286 52 I HA -0.221 3.953 4.170 0.007 0.000 0.248 52 I C 2.251 178.316 176.117 -0.087 0.000 1.115 52 I CA 0.778 62.023 61.300 -0.091 0.000 1.392 52 I CB -0.218 37.721 38.000 -0.102 0.000 1.065 52 I HN -0.047 nan 8.210 nan 0.000 0.418 53 S N 0.698 116.355 115.700 -0.071 0.000 2.442 53 S HA -0.077 4.397 4.470 0.007 0.000 0.236 53 S C 1.843 176.406 174.600 -0.060 0.000 1.007 53 S CA 1.005 59.170 58.200 -0.059 0.000 0.965 53 S CB -0.185 62.991 63.200 -0.040 0.000 0.773 53 S HN 0.382 nan 8.310 nan 0.000 0.504 54 L N 0.378 121.562 121.223 -0.066 0.000 2.418 54 L HA 0.145 4.489 4.340 0.007 0.000 0.218 54 L C 1.832 178.646 176.870 -0.093 0.000 1.125 54 L CA 0.382 55.180 54.840 -0.070 0.000 0.835 54 L CB -0.192 41.830 42.059 -0.063 0.000 0.953 54 L HN 0.297 nan 8.230 nan 0.000 0.454 55 L N -0.230 120.930 121.223 -0.105 0.000 2.131 55 L HA -0.144 4.201 4.340 0.007 0.000 0.206 55 L C 2.384 179.192 176.870 -0.102 0.000 1.087 55 L CA 0.973 55.735 54.840 -0.131 0.000 0.767 55 L CB -0.264 41.710 42.059 -0.142 0.000 0.917 55 L HN 0.210 nan 8.230 nan 0.000 0.441 56 K N -0.050 120.295 120.400 -0.091 0.000 2.574 56 K HA -0.169 4.155 4.320 0.007 0.000 0.193 56 K C 1.501 178.071 176.600 -0.050 0.000 1.035 56 K CA 0.758 57.001 56.287 -0.074 0.000 0.982 56 K CB 0.329 32.782 32.500 -0.078 0.000 0.795 56 K HN 0.134 nan 8.250 nan 0.000 0.491 57 E N 0.298 120.465 120.200 -0.056 0.000 2.127 57 E HA 0.031 4.386 4.350 0.007 0.000 0.191 57 E C 0.138 176.720 176.600 -0.029 0.000 0.964 57 E CA 0.350 56.724 56.400 -0.044 0.000 0.832 57 E CB 0.124 29.789 29.700 -0.059 0.000 0.790 57 E HN 0.343 nan 8.360 nan 0.000 0.465 58 L N 0.843 122.038 121.223 -0.047 0.000 2.385 58 L HA 0.441 4.786 4.340 0.007 0.000 0.285 58 L C -0.752 176.211 176.870 0.155 0.000 1.125 58 L CA -0.276 54.591 54.840 0.045 0.000 0.890 58 L CB 0.296 42.309 42.059 -0.078 0.000 1.251 58 L HN -0.168 nan 8.230 nan 0.000 0.445 59 N N 2.098 120.888 118.700 0.150 0.000 2.405 59 N HA 0.587 5.331 4.740 0.007 0.000 0.299 59 N C -1.203 174.247 175.510 -0.101 0.000 1.075 59 N CA -0.759 52.318 53.050 0.044 0.000 0.884 59 N CB 1.203 39.687 38.487 -0.005 0.000 1.194 59 N HN 0.698 nan 8.380 nan 0.000 0.491 60 H N 0.758 119.691 119.070 -0.228 0.000 3.038 60 H HA 0.265 4.825 4.556 0.007 0.000 0.362 60 H C -2.279 172.935 175.328 -0.190 0.000 1.167 60 H CA -1.597 54.208 56.048 -0.406 0.000 1.197 60 H CB 1.990 31.426 29.762 -0.543 0.000 1.840 60 H HN 0.324 nan 8.280 nan 0.000 0.540 61 P HA -0.096 nan 4.420 nan 0.000 0.218 61 P C -0.316 176.970 177.300 -0.023 0.000 1.146 61 P CA 1.438 64.386 63.100 -0.254 0.000 0.813 61 P CB 0.188 31.676 31.700 -0.353 0.000 0.778 62 N N -1.312 117.526 118.700 0.230 0.000 2.321 62 N HA 0.227 4.972 4.740 0.007 0.000 0.242 62 N C -0.289 175.320 175.510 0.166 0.000 1.141 62 N CA -0.038 53.127 53.050 0.192 0.000 0.864 62 N CB 0.241 38.835 38.487 0.179 0.000 1.100 62 N HN 0.123 nan 8.380 nan 0.000 0.510 63 I N 0.785 121.462 120.570 0.179 0.000 2.466 63 I HA 0.246 4.421 4.170 0.007 0.000 0.289 63 I C -0.229 175.978 176.117 0.150 0.000 1.026 63 I CA -1.170 60.255 61.300 0.209 0.000 1.078 63 I CB 2.189 40.332 38.000 0.237 0.000 1.249 63 I HN -0.221 nan 8.210 nan 0.000 0.429 64 V N 6.278 126.282 119.914 0.149 0.000 2.557 64 V HA -0.079 4.046 4.120 0.007 0.000 0.301 64 V C 0.723 176.941 176.094 0.206 0.000 1.026 64 V CA 0.172 62.546 62.300 0.122 0.000 1.137 64 V CB 0.280 32.127 31.823 0.039 0.000 0.917 64 V HN 0.675 nan 8.190 nan 0.000 0.484 65 K N 4.492 125.000 120.400 0.181 0.000 2.368 65 K HA 0.211 4.535 4.320 0.007 0.000 0.282 65 K C -0.456 176.285 176.600 0.235 0.000 1.035 65 K CA -0.674 55.712 56.287 0.165 0.000 0.973 65 K CB 0.549 33.104 32.500 0.093 0.000 0.957 65 K HN 0.514 nan 8.250 nan 0.000 0.474 66 L N 7.370 128.657 121.223 0.108 0.000 2.302 66 L HA 0.156 4.500 4.340 0.007 0.000 0.285 66 L C 0.485 177.259 176.870 -0.160 0.000 1.090 66 L CA 0.219 54.939 54.840 -0.200 0.000 0.866 66 L CB 0.274 42.164 42.059 -0.283 0.000 1.244 66 L HN 0.855 nan 8.230 nan 0.000 0.435 67 L N 2.441 123.592 121.223 -0.121 0.000 1.994 67 L HA 0.015 4.360 4.340 0.007 0.000 0.208 67 L C 0.316 177.144 176.870 -0.070 0.000 1.071 67 L CA 1.138 55.949 54.840 -0.049 0.000 0.745 67 L CB -0.201 41.868 42.059 0.016 0.000 0.892 67 L HN 0.599 nan 8.230 nan 0.000 0.431 68 D N -2.155 118.170 120.400 -0.126 0.000 2.609 68 D HA 0.398 5.042 4.640 0.007 0.000 0.239 68 D C -1.276 174.933 176.300 -0.151 0.000 1.229 68 D CA -0.271 53.673 54.000 -0.093 0.000 0.808 68 D CB 3.472 44.271 40.800 -0.002 0.000 1.448 68 D HN -0.366 nan 8.370 nan 0.000 0.433 69 V N 2.050 121.910 119.914 -0.091 0.000 2.380 69 V HA 0.393 4.518 4.120 0.007 0.000 0.286 69 V C -0.024 176.073 176.094 0.005 0.000 1.015 69 V CA -0.562 61.691 62.300 -0.078 0.000 0.834 69 V CB 1.205 32.976 31.823 -0.086 0.000 1.009 69 V HN 0.362 nan 8.190 nan 0.000 0.428 70 I N 4.451 125.050 120.570 0.048 0.000 2.315 70 I HA 0.394 4.568 4.170 0.007 0.000 0.291 70 I C 0.048 176.308 176.117 0.239 0.000 1.006 70 I CA -0.287 61.087 61.300 0.124 0.000 1.265 70 I CB 0.863 38.917 38.000 0.090 0.000 1.387 70 I HN 0.650 nan 8.210 nan 0.000 0.475 71 H N 6.205 125.324 119.070 0.082 0.000 2.786 71 H HA 0.405 4.965 4.556 0.007 0.000 0.284 71 H C -1.074 174.304 175.328 0.082 0.000 1.104 71 H CA -0.507 55.587 56.048 0.077 0.000 1.339 71 H CB 0.784 30.565 29.762 0.033 0.000 1.427 71 H HN 0.708 nan 8.280 nan 0.000 0.497 72 T N 1.267 115.918 114.554 0.161 0.000 2.912 72 T HA 0.213 4.568 4.350 0.007 0.000 0.299 72 T C -0.011 174.732 174.700 0.072 0.000 1.052 72 T CA -0.967 61.155 62.100 0.037 0.000 0.996 72 T CB 1.886 70.790 68.868 0.060 0.000 1.070 72 T HN 0.597 nan 8.240 nan 0.000 0.465 73 E N 1.480 121.678 120.200 -0.004 0.000 2.360 73 E HA -0.231 4.123 4.350 0.007 0.000 0.238 73 E C 0.254 176.881 176.600 0.045 0.000 1.186 73 E CA 0.871 57.284 56.400 0.021 0.000 0.719 73 E CB -2.193 27.540 29.700 0.055 0.000 1.236 73 E HN 0.866 nan 8.360 nan 0.000 0.386 74 N N -2.104 116.613 118.700 0.029 0.000 2.815 74 N HA -0.220 4.524 4.740 0.007 0.000 0.247 74 N C -0.509 175.084 175.510 0.138 0.000 1.030 74 N CA 1.764 54.879 53.050 0.108 0.000 0.881 74 N CB -0.305 38.221 38.487 0.066 0.000 1.134 74 N HN 0.312 nan 8.380 nan 0.000 0.582 75 K N 0.329 120.816 120.400 0.145 0.000 2.110 75 K HA 0.521 4.845 4.320 0.007 0.000 0.263 75 K C -0.420 176.216 176.600 0.060 0.000 0.975 75 K CA -0.802 55.510 56.287 0.042 0.000 0.895 75 K CB 1.792 34.339 32.500 0.079 0.000 1.060 75 K HN 0.047 nan 8.250 nan 0.000 0.448 76 L N 3.429 124.539 121.223 -0.188 0.000 2.342 76 L HA 0.350 4.694 4.340 0.007 0.000 0.276 76 L C -1.716 174.965 176.870 -0.314 0.000 0.997 76 L CA -0.463 54.292 54.840 -0.141 0.000 0.838 76 L CB 0.592 42.568 42.059 -0.139 0.000 1.224 76 L HN 0.424 nan 8.230 nan 0.000 0.416 77 Y N 5.520 125.813 120.300 -0.012 0.000 2.328 77 Y HA 0.570 5.124 4.550 0.007 0.000 0.337 77 Y C -0.413 175.419 175.900 -0.113 0.000 0.966 77 Y CA -0.667 57.400 58.100 -0.055 0.000 1.136 77 Y CB 1.510 39.910 38.460 -0.100 0.000 1.170 77 Y HN 0.361 nan 8.280 nan 0.000 0.470 78 L N 4.812 126.040 121.223 0.008 0.000 2.287 78 L HA 0.542 4.886 4.340 0.007 0.000 0.287 78 L C -0.796 175.932 176.870 -0.236 0.000 1.022 78 L CA -1.053 53.680 54.840 -0.178 0.000 0.814 78 L CB 1.275 43.234 42.059 -0.167 0.000 1.217 78 L HN 0.347 nan 8.230 nan 0.000 0.420 79 V N 4.130 123.832 119.914 -0.353 0.000 2.333 79 V HA 0.361 4.485 4.120 0.007 0.000 0.274 79 V C -0.155 175.770 176.094 -0.282 0.000 1.028 79 V CA -0.254 61.900 62.300 -0.243 0.000 0.851 79 V CB 0.645 32.336 31.823 -0.221 0.000 1.000 79 V HN 0.379 nan 8.190 nan 0.000 0.456 80 F N 2.393 122.369 119.950 0.043 0.000 2.497 80 F HA 0.485 5.016 4.527 0.006 0.000 0.331 80 F C 0.916 176.774 175.800 0.097 0.000 1.060 80 F CA -1.028 57.008 58.000 0.060 0.000 0.989 80 F CB 1.105 40.140 39.000 0.060 0.000 1.245 80 F HN 0.601 nan 8.300 nan 0.000 0.486 81 E N 0.704 121.088 120.200 0.306 0.000 2.404 81 E HA 0.138 4.492 4.350 0.007 0.000 0.261 81 E C -1.361 175.389 176.600 0.250 0.000 1.074 81 E CA -0.394 56.143 56.400 0.229 0.000 0.917 81 E CB 0.776 30.573 29.700 0.161 0.000 0.965 81 E HN 0.454 nan 8.360 nan 0.000 0.433 82 F N 3.272 123.276 119.950 0.090 0.000 2.410 82 F HA 0.320 4.852 4.527 0.008 0.000 0.349 82 F C -1.060 174.759 175.800 0.031 0.000 1.117 82 F CA -0.976 57.050 58.000 0.044 0.000 1.104 82 F CB 0.748 39.758 39.000 0.017 0.000 1.122 82 F HN 0.341 nan 8.300 nan 0.000 0.483 83 L N 6.248 127.045 121.223 -0.711 0.000 2.330 83 L HA 0.243 4.587 4.340 0.007 0.000 0.271 83 L C 0.563 176.931 176.870 -0.837 0.000 1.013 83 L CA -0.580 53.968 54.840 -0.486 0.000 0.816 83 L CB 1.534 43.418 42.059 -0.292 0.000 1.287 83 L HN 0.739 nan 8.230 nan 0.000 0.435 84 H N 0.157 118.997 119.070 -0.382 0.000 2.551 84 H HA 0.195 4.754 4.556 0.006 0.000 0.266 84 H C 0.156 175.388 175.328 -0.160 0.000 0.977 84 H CA 0.534 56.442 56.048 -0.233 0.000 1.163 84 H CB 0.652 30.408 29.762 -0.010 0.000 1.381 84 H HN 0.464 nan 8.280 nan 0.000 0.581 85 Q N 0.193 119.928 119.800 -0.109 0.000 2.578 85 Q HA 0.183 4.527 4.340 0.007 0.000 0.284 85 Q C -1.753 174.185 176.000 -0.104 0.000 0.960 85 Q CA -0.996 54.770 55.803 -0.063 0.000 0.809 85 Q CB 1.781 30.527 28.738 0.013 0.000 1.462 85 Q HN 0.306 nan 8.270 nan 0.000 0.392 86 D N 0.602 120.964 120.400 -0.064 0.000 2.326 86 D HA 0.236 4.881 4.640 0.007 0.000 0.248 86 D C 0.519 176.808 176.300 -0.018 0.000 1.001 86 D CA -0.738 53.215 54.000 -0.078 0.000 0.961 86 D CB 0.969 41.722 40.800 -0.077 0.000 1.183 86 D HN 0.438 nan 8.370 nan 0.000 0.502 87 L N 0.524 121.721 121.223 -0.044 0.000 2.083 87 L HA -0.074 4.270 4.340 0.007 0.000 0.209 87 L C 1.997 178.922 176.870 0.091 0.000 1.083 87 L CA 1.862 56.727 54.840 0.042 0.000 0.752 87 L CB -0.871 41.167 42.059 -0.034 0.000 0.899 87 L HN 0.595 nan 8.230 nan 0.000 0.433 88 K N 0.192 120.606 120.400 0.023 0.000 2.032 88 K HA -0.219 4.105 4.320 0.007 0.000 0.209 88 K C 2.042 178.675 176.600 0.055 0.000 1.048 88 K CA 1.936 58.240 56.287 0.027 0.000 0.927 88 K CB -0.223 32.270 32.500 -0.012 0.000 0.712 88 K HN 0.333 nan 8.250 nan 0.000 0.441 89 K N -0.828 119.612 120.400 0.065 0.000 2.026 89 K HA -0.121 4.204 4.320 0.007 0.000 0.208 89 K C 2.096 178.781 176.600 0.141 0.000 1.048 89 K CA 1.515 57.852 56.287 0.084 0.000 0.929 89 K CB -0.415 32.133 32.500 0.080 0.000 0.713 89 K HN 0.122 nan 8.250 nan 0.000 0.439 90 F N 1.840 121.804 119.950 0.024 0.000 2.126 90 F HA -0.189 4.342 4.527 0.006 0.000 0.299 90 F C 2.033 177.865 175.800 0.054 0.000 1.096 90 F CA 1.540 59.570 58.000 0.050 0.000 1.255 90 F CB -0.231 38.816 39.000 0.079 0.000 0.997 90 F HN -0.048 nan 8.300 nan 0.000 0.479 91 M N -0.239 119.349 119.600 -0.020 0.000 2.117 91 M HA -0.220 4.265 4.480 0.007 0.000 0.262 91 M C 1.826 178.064 176.300 -0.105 0.000 1.065 91 M CA 1.819 57.051 55.300 -0.113 0.000 1.114 91 M CB -0.598 32.007 32.600 0.009 0.000 1.361 91 M HN 0.004 nan 8.290 nan 0.000 0.408 92 D N 0.529 120.907 120.400 -0.037 0.000 2.144 92 D HA -0.090 4.554 4.640 0.007 0.000 0.199 92 D C 1.915 178.183 176.300 -0.054 0.000 0.984 92 D CA 1.584 55.568 54.000 -0.027 0.000 0.834 92 D CB -0.130 40.672 40.800 0.005 0.000 0.955 92 D HN 0.358 nan 8.370 nan 0.000 0.465 93 A N 0.102 122.883 122.820 -0.066 0.000 2.119 93 A HA -0.018 4.307 4.320 0.007 0.000 0.217 93 A C 2.053 179.549 177.584 -0.147 0.000 1.153 93 A CA 0.862 52.856 52.037 -0.071 0.000 0.692 93 A CB 0.078 19.075 19.000 -0.007 0.000 0.799 93 A HN 0.080 nan 8.150 nan 0.000 0.458 94 S N -0.690 114.863 115.700 -0.244 0.000 2.554 94 S HA 0.379 4.853 4.470 0.007 0.000 0.226 94 S C 1.750 176.253 174.600 -0.162 0.000 0.980 94 S CA 0.292 58.331 58.200 -0.268 0.000 0.939 94 S CB 0.337 63.244 63.200 -0.488 0.000 0.832 94 S HN 0.701 nan 8.310 nan 0.000 0.486 95 A N 1.980 124.731 122.820 -0.116 0.000 2.024 95 A HA -0.068 4.257 4.320 0.007 0.000 0.220 95 A C 1.988 179.532 177.584 -0.067 0.000 1.164 95 A CA 0.994 52.984 52.037 -0.077 0.000 0.643 95 A CB -0.513 18.455 19.000 -0.052 0.000 0.806 95 A HN 0.481 nan 8.150 nan 0.000 0.451 96 L N 0.007 121.190 121.223 -0.067 0.000 2.056 96 L HA -0.109 4.236 4.340 0.007 0.000 0.207 96 L C 2.270 179.109 176.870 -0.053 0.000 1.078 96 L CA 2.799 57.607 54.840 -0.054 0.000 0.749 96 L CB -0.878 41.151 42.059 -0.050 0.000 0.901 96 L HN 0.643 nan 8.230 nan 0.000 0.433 97 T N -4.330 110.187 114.554 -0.062 0.000 2.975 97 T HA 0.403 4.757 4.350 0.007 0.000 0.261 97 T C 0.834 175.499 174.700 -0.059 0.000 0.984 97 T CA 0.394 62.463 62.100 -0.053 0.000 0.911 97 T CB 0.570 69.411 68.868 -0.044 0.000 1.127 97 T HN 0.579 nan 8.240 nan 0.000 0.514 98 G N 1.702 110.453 108.800 -0.082 0.000 2.733 98 G HA2 -0.073 3.891 3.960 0.007 0.000 0.686 98 G HA3 -0.073 3.891 3.960 0.007 0.000 0.686 98 G C -0.564 174.281 174.900 -0.091 0.000 1.373 98 G CA -0.647 44.401 45.100 -0.085 0.000 0.838 98 G HN 0.650 nan 8.290 nan 0.000 0.588 99 I N 2.223 122.739 120.570 -0.091 0.000 2.588 99 I HA 0.186 4.360 4.170 0.007 0.000 0.283 99 I C -1.494 174.632 176.117 0.016 0.000 1.119 99 I CA -1.429 59.843 61.300 -0.046 0.000 1.419 99 I CB 0.801 38.825 38.000 0.040 0.000 1.394 99 I HN 0.249 nan 8.210 nan 0.000 0.562 100 P HA -0.048 nan 4.420 nan 0.000 0.265 100 P C 0.528 177.848 177.300 0.034 0.000 1.193 100 P CA -0.294 62.821 63.100 0.025 0.000 0.765 100 P CB 0.621 32.335 31.700 0.024 0.000 0.823 101 L N 7.338 128.585 121.223 0.040 0.000 2.043 101 L HA -0.134 4.210 4.340 0.007 0.000 0.212 101 L C -0.954 175.936 176.870 0.033 0.000 1.075 101 L CA 2.621 57.504 54.840 0.071 0.000 0.752 101 L CB -2.062 40.040 42.059 0.070 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.891 179.146 177.300 -0.075 0.000 1.150 102 P CA 1.165 64.231 63.100 -0.058 0.000 0.837 102 P CB -0.076 31.590 31.700 -0.056 0.000 0.786 103 L N -1.095 120.076 121.223 -0.087 0.000 2.131 103 L HA -0.022 4.323 4.340 0.007 0.000 0.206 103 L C 2.087 178.819 176.870 -0.231 0.000 1.087 103 L CA 1.476 56.177 54.840 -0.231 0.000 0.767 103 L CB -1.038 40.895 42.059 -0.209 0.000 0.917 103 L HN -0.116 nan 8.230 nan 0.000 0.441 104 I N -0.481 120.091 120.570 0.005 0.000 2.179 104 I HA -0.318 3.856 4.170 0.007 0.000 0.242 104 I C 2.487 178.743 176.117 0.232 0.000 1.088 104 I CA 1.473 62.883 61.300 0.183 0.000 1.357 104 I CB -0.358 37.806 38.000 0.273 0.000 1.051 104 I HN 0.290 nan 8.210 nan 0.000 0.409 105 K N 0.548 121.052 120.400 0.172 0.000 2.097 105 K HA -0.204 4.120 4.320 0.007 0.000 0.206 105 K C 2.344 179.074 176.600 0.216 0.000 1.049 105 K CA 1.723 58.118 56.287 0.181 0.000 0.933 105 K CB -0.062 32.365 32.500 -0.123 0.000 0.717 105 K HN 0.139 nan 8.250 nan 0.000 0.442 106 S N -0.595 115.152 115.700 0.077 0.000 2.368 106 S HA -0.127 4.347 4.470 0.007 0.000 0.224 106 S C 1.843 176.586 174.600 0.237 0.000 1.029 106 S CA 0.766 59.019 58.200 0.087 0.000 0.988 106 S CB -0.338 62.834 63.200 -0.046 0.000 0.838 106 S HN 0.386 nan 8.310 nan 0.000 0.462 107 Y N 1.275 121.645 120.300 0.117 0.000 2.200 107 Y HA 0.046 4.600 4.550 0.007 0.000 0.290 107 Y C 2.282 178.225 175.900 0.073 0.000 1.137 107 Y CA 0.461 58.612 58.100 0.084 0.000 1.163 107 Y CB -1.220 37.297 38.460 0.095 0.000 0.988 107 Y HN 0.306 nan 8.280 nan 0.000 0.518 108 L N -0.872 120.522 121.223 0.285 0.000 2.046 108 L HA -0.217 4.127 4.340 0.007 0.000 0.208 108 L C 2.216 179.132 176.870 0.075 0.000 1.077 108 L CA 1.573 56.509 54.840 0.160 0.000 0.747 108 L CB -1.181 40.957 42.059 0.132 0.000 0.896 108 L HN 0.124 nan 8.230 nan 0.000 0.432 109 F N 0.269 120.139 119.950 -0.134 0.000 2.075 109 F HA -0.243 4.288 4.527 0.007 0.000 0.297 109 F C 2.540 178.207 175.800 -0.221 0.000 1.113 109 F CA 2.014 59.735 58.000 -0.464 0.000 1.218 109 F CB -0.443 38.276 39.000 -0.469 0.000 0.984 109 F HN 0.229 nan 8.300 nan 0.000 0.472 110 Q N -0.531 119.264 119.800 -0.009 0.000 2.096 110 Q HA -0.220 4.125 4.340 0.007 0.000 0.204 110 Q C 2.118 178.059 176.000 -0.098 0.000 0.982 110 Q CA 1.490 57.268 55.803 -0.041 0.000 0.850 110 Q CB -0.436 28.352 28.738 0.084 0.000 0.901 110 Q HN 0.320 nan 8.270 nan 0.000 0.422 111 L N 0.324 121.500 121.223 -0.079 0.000 2.093 111 L HA -0.131 4.213 4.340 0.007 0.000 0.208 111 L C 2.091 178.867 176.870 -0.156 0.000 1.085 111 L CA 1.488 56.265 54.840 -0.104 0.000 0.755 111 L CB -0.790 41.222 42.059 -0.078 0.000 0.904 111 L HN 0.244 nan 8.230 nan 0.000 0.435 112 L N -1.409 119.694 121.223 -0.200 0.000 2.093 112 L HA -0.226 4.118 4.340 0.007 0.000 0.208 112 L C 2.583 179.287 176.870 -0.278 0.000 1.085 112 L CA 0.944 55.647 54.840 -0.229 0.000 0.755 112 L CB -0.363 41.530 42.059 -0.275 0.000 0.904 112 L HN 0.373 nan 8.230 nan 0.000 0.435 113 Q N -0.408 119.186 119.800 -0.344 0.000 2.050 113 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 113 Q C 2.309 178.129 176.000 -0.300 0.000 0.980 113 Q CA 1.552 57.188 55.803 -0.279 0.000 0.840 113 Q CB -0.402 28.210 28.738 -0.210 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.424 114 G N 0.736 109.356 108.800 -0.300 0.000 2.418 114 G HA2 -0.227 3.737 3.960 0.007 0.000 0.217 114 G HA3 -0.227 3.737 3.960 0.007 0.000 0.217 114 G C 1.343 176.098 174.900 -0.243 0.000 1.158 114 G CA 0.445 45.305 45.100 -0.399 0.000 0.771 114 G HN 0.120 nan 8.290 nan 0.000 0.545 115 L N 1.319 122.392 121.223 -0.250 0.000 2.027 115 L HA 0.144 4.488 4.340 0.007 0.000 0.206 115 L C 3.274 179.863 176.870 -0.468 0.000 1.074 115 L CA 1.665 56.254 54.840 -0.418 0.000 0.745 115 L CB -1.022 40.817 42.059 -0.366 0.000 0.898 115 L HN 0.279 nan 8.230 nan 0.000 0.433 116 A N -1.178 121.500 122.820 -0.238 0.000 1.917 116 A HA -0.313 4.011 4.320 0.007 0.000 0.219 116 A C 2.305 179.870 177.584 -0.032 0.000 1.182 116 A CA 2.067 54.046 52.037 -0.096 0.000 0.633 116 A CB -1.073 17.887 19.000 -0.066 0.000 0.819 116 A HN 0.420 nan 8.150 nan 0.000 0.448 117 F N 0.299 120.129 119.950 -0.200 0.000 2.102 117 F HA -0.207 4.325 4.527 0.007 0.000 0.298 117 F C 2.543 178.369 175.800 0.043 0.000 1.105 117 F CA 1.443 59.389 58.000 -0.091 0.000 1.239 117 F CB -0.807 38.030 39.000 -0.272 0.000 0.991 117 F HN 0.314 nan 8.300 nan 0.000 0.474 118 C N 0.327 119.619 119.300 -0.014 0.000 2.413 118 C HA -0.249 4.216 4.460 0.007 0.000 0.278 118 C C 2.718 177.760 174.990 0.087 0.000 1.224 118 C CA 1.783 60.819 59.018 0.030 0.000 1.732 118 C CB -1.754 26.064 27.740 0.131 0.000 2.050 118 C HN 0.561 nan 8.230 nan 0.000 0.463 119 H N 0.626 119.711 119.070 0.026 0.000 2.421 119 H HA -0.131 4.429 4.556 0.007 0.000 0.298 119 H C 2.412 177.704 175.328 -0.059 0.000 1.087 119 H CA 1.415 57.470 56.048 0.011 0.000 1.330 119 H CB -0.119 29.660 29.762 0.028 0.000 1.388 119 H HN 0.621 nan 8.280 nan 0.000 0.526 120 S N 0.244 115.926 115.700 -0.030 0.000 2.474 120 S HA -0.152 4.323 4.470 0.007 0.000 0.235 120 S C 1.123 175.495 174.600 -0.379 0.000 0.997 120 S CA 1.042 59.119 58.200 -0.206 0.000 0.949 120 S CB -0.226 62.796 63.200 -0.296 0.000 0.766 120 S HN 0.547 nan 8.310 nan 0.000 0.517 121 H N 0.945 119.919 119.070 -0.160 0.000 2.505 121 H HA 0.450 5.011 4.556 0.007 0.000 0.286 121 H C -0.091 175.197 175.328 -0.067 0.000 1.072 121 H CA -0.469 55.484 56.048 -0.158 0.000 1.141 121 H CB 0.212 29.804 29.762 -0.283 0.000 1.550 121 H HN 0.254 nan 8.280 nan 0.000 0.547 122 R N -0.986 119.542 120.500 0.047 0.000 3.525 122 R HA -0.128 4.217 4.340 0.007 0.000 0.276 122 R C -1.217 175.139 176.300 0.094 0.000 1.116 122 R CA 0.371 56.506 56.100 0.059 0.000 0.745 122 R CB -2.690 27.628 30.300 0.030 0.000 1.185 122 R HN 0.067 nan 8.270 nan 0.000 0.454 123 V N 1.604 121.608 119.914 0.149 0.000 2.487 123 V HA 0.575 4.700 4.120 0.007 0.000 0.298 123 V C 0.367 176.653 176.094 0.321 0.000 1.028 123 V CA -0.790 61.619 62.300 0.182 0.000 0.860 123 V CB 1.622 33.524 31.823 0.132 0.000 0.991 123 V HN 0.284 nan 8.190 nan 0.000 0.427 124 L N 1.612 123.018 121.223 0.304 0.000 2.322 124 L HA 0.663 5.008 4.340 0.007 0.000 0.269 124 L C 1.015 178.093 176.870 0.346 0.000 1.012 124 L CA -0.793 54.269 54.840 0.370 0.000 0.815 124 L CB 1.201 43.426 42.059 0.276 0.000 1.295 124 L HN 0.582 nan 8.230 nan 0.000 0.438 125 H N 0.364 119.535 119.070 0.168 0.000 2.355 125 H HA 0.120 4.680 4.556 0.007 0.000 0.303 125 H C 0.984 176.342 175.328 0.050 0.000 1.061 125 H CA 1.768 57.769 56.048 -0.078 0.000 1.368 125 H CB 0.353 29.904 29.762 -0.350 0.000 1.412 125 H HN 0.760 nan 8.280 nan 0.000 0.523 126 R N -1.746 118.919 120.500 0.275 0.000 3.769 126 R HA -0.200 4.144 4.340 0.007 0.000 0.443 126 R C -0.404 176.025 176.300 0.216 0.000 0.647 126 R CA 1.472 57.704 56.100 0.220 0.000 1.563 126 R CB -1.629 28.811 30.300 0.232 0.000 2.174 126 R HN 0.433 nan 8.270 nan 0.000 0.403 127 D N 0.394 121.043 120.400 0.414 0.000 2.952 127 D HA 0.281 4.925 4.640 0.007 0.000 0.373 127 D C -0.679 175.731 176.300 0.183 0.000 1.360 127 D CA -0.218 53.954 54.000 0.287 0.000 0.788 127 D CB 0.392 41.318 40.800 0.210 0.000 1.192 127 D HN 0.104 nan 8.370 nan 0.000 0.462 128 L N 1.863 123.045 121.223 -0.069 0.000 2.453 128 L HA 0.240 4.584 4.340 0.007 0.000 0.272 128 L C 0.385 177.058 176.870 -0.328 0.000 1.182 128 L CA 0.643 55.220 54.840 -0.439 0.000 0.858 128 L CB 0.313 42.145 42.059 -0.378 0.000 1.120 128 L HN 0.224 nan 8.230 nan 0.000 0.474 129 K N 2.073 122.210 120.400 -0.438 0.000 2.642 129 K HA 0.366 4.690 4.320 0.007 0.000 0.290 129 K C -2.803 173.518 176.600 -0.464 0.000 1.006 129 K CA -1.491 54.397 56.287 -0.665 0.000 0.869 129 K CB 1.036 33.229 32.500 -0.513 0.000 1.499 129 K HN -0.049 nan 8.250 nan 0.000 0.403 130 P HA -0.221 nan 4.420 nan 0.000 0.216 130 P C 0.787 177.987 177.300 -0.166 0.000 1.154 130 P CA 1.644 64.609 63.100 -0.224 0.000 0.865 130 P CB 0.132 31.758 31.700 -0.123 0.000 0.789 131 Q N -0.610 119.092 119.800 -0.163 0.000 2.226 131 Q HA -0.144 4.200 4.340 0.007 0.000 0.204 131 Q C 1.027 176.955 176.000 -0.121 0.000 0.975 131 Q CA 1.537 57.269 55.803 -0.120 0.000 0.866 131 Q CB -0.921 27.752 28.738 -0.108 0.000 0.915 131 Q HN 0.478 nan 8.270 nan 0.000 0.440 132 N N -0.489 118.124 118.700 -0.145 0.000 2.273 132 N HA 0.130 4.874 4.740 0.007 0.000 0.231 132 N C -0.844 174.568 175.510 -0.164 0.000 1.134 132 N CA 0.009 52.984 53.050 -0.124 0.000 0.856 132 N CB 0.244 38.699 38.487 -0.053 0.000 1.068 132 N HN 0.068 nan 8.380 nan 0.000 0.510 133 L N 1.083 122.197 121.223 -0.182 0.000 2.294 133 L HA 0.467 4.811 4.340 0.007 0.000 0.283 133 L C -0.588 176.169 176.870 -0.189 0.000 1.015 133 L CA -0.746 53.975 54.840 -0.200 0.000 0.831 133 L CB 1.302 43.231 42.059 -0.217 0.000 1.217 133 L HN 0.060 nan 8.230 nan 0.000 0.420 134 L N 5.356 126.469 121.223 -0.184 0.000 2.322 134 L HA 0.640 4.984 4.340 0.007 0.000 0.279 134 L C -0.066 176.674 176.870 -0.216 0.000 1.036 134 L CA -0.648 54.079 54.840 -0.188 0.000 0.807 134 L CB 1.678 43.635 42.059 -0.171 0.000 1.226 134 L HN 0.541 nan 8.230 nan 0.000 0.433 135 I N -0.160 120.280 120.570 -0.217 0.000 2.892 135 I HA 0.671 4.845 4.170 0.007 0.000 0.306 135 I C -1.087 174.948 176.117 -0.136 0.000 1.078 135 I CA -0.770 60.396 61.300 -0.223 0.000 1.032 135 I CB 2.277 40.086 38.000 -0.318 0.000 1.229 135 I HN 0.622 nan 8.210 nan 0.000 0.435 136 N N 0.183 118.828 118.700 -0.091 0.000 2.577 136 N HA 0.365 5.109 4.740 0.007 0.000 0.285 136 N C 0.489 175.973 175.510 -0.044 0.000 1.309 136 N CA -0.208 52.815 53.050 -0.045 0.000 0.798 136 N CB 0.837 39.313 38.487 -0.017 0.000 1.463 136 N HN 0.732 nan 8.380 nan 0.000 0.518 137 T N -3.466 111.066 114.554 -0.037 0.000 2.929 137 T HA -0.068 4.286 4.350 0.007 0.000 0.271 137 T C 0.932 175.612 174.700 -0.032 0.000 1.085 137 T CA 1.209 63.284 62.100 -0.042 0.000 1.125 137 T CB -0.329 68.509 68.868 -0.050 0.000 0.874 137 T HN 0.507 nan 8.240 nan 0.000 0.494 138 E N 1.368 121.556 120.200 -0.019 0.000 2.268 138 E HA 0.260 4.614 4.350 0.007 0.000 0.195 138 E C 1.685 178.286 176.600 0.002 0.000 0.995 138 E CA 0.998 57.392 56.400 -0.011 0.000 0.836 138 E CB -0.521 29.176 29.700 -0.005 0.000 0.763 138 E HN 0.733 nan 8.360 nan 0.000 0.491 139 G N -1.293 107.521 108.800 0.023 0.000 2.159 139 G HA2 -0.125 3.839 3.960 0.007 0.000 0.170 139 G HA3 -0.125 3.839 3.960 0.007 0.000 0.170 139 G C 0.224 175.223 174.900 0.166 0.000 1.007 139 G CA -0.118 45.025 45.100 0.071 0.000 0.672 139 G HN 0.481 nan 8.290 nan 0.000 0.507 140 A N -0.363 122.515 122.820 0.097 0.000 2.269 140 A HA 0.922 5.246 4.320 0.007 0.000 0.319 140 A C -0.181 177.392 177.584 -0.017 0.000 1.110 140 A CA -0.198 51.882 52.037 0.071 0.000 0.847 140 A CB 1.281 20.290 19.000 0.016 0.000 1.161 140 A HN 1.421 nan 8.150 nan 0.000 0.497 141 I N -0.116 120.407 120.570 -0.079 0.000 2.656 141 I HA 0.511 4.685 4.170 0.007 0.000 0.292 141 I C -1.113 174.927 176.117 -0.129 0.000 1.144 141 I CA -0.494 60.657 61.300 -0.249 0.000 1.038 141 I CB 1.832 39.510 38.000 -0.538 0.000 1.244 141 I HN 0.708 nan 8.210 nan 0.000 0.420 142 K N 7.066 127.390 120.400 -0.127 0.000 2.426 142 K HA 0.564 4.888 4.320 0.007 0.000 0.251 142 K C -1.465 175.099 176.600 -0.059 0.000 0.941 142 K CA -0.853 55.403 56.287 -0.051 0.000 0.808 142 K CB 2.581 35.074 32.500 -0.011 0.000 1.265 142 K HN 0.470 nan 8.250 nan 0.000 0.432 143 L N 1.930 123.157 121.223 0.006 0.000 2.380 143 L HA 0.496 4.840 4.340 0.007 0.000 0.273 143 L C 0.053 177.000 176.870 0.128 0.000 1.138 143 L CA -0.083 54.748 54.840 -0.015 0.000 0.832 143 L CB 0.999 43.060 42.059 0.003 0.000 1.124 143 L HN 0.774 nan 8.230 nan 0.000 0.454 144 A N 1.537 124.389 122.820 0.053 0.000 2.569 144 A HA 0.548 4.873 4.320 0.007 0.000 0.290 144 A C -0.406 177.251 177.584 0.121 0.000 1.136 144 A CA -0.403 51.677 52.037 0.071 0.000 0.710 144 A CB 1.280 20.221 19.000 -0.098 0.000 1.303 144 A HN 0.729 nan 8.150 nan 0.000 0.413 145 D N -0.903 119.498 120.400 0.002 0.000 2.705 145 D HA -0.146 4.498 4.640 0.007 0.000 0.240 145 D C -0.611 175.667 176.300 -0.037 0.000 1.137 145 D CA 0.725 54.740 54.000 0.025 0.000 0.677 145 D CB -1.624 39.221 40.800 0.076 0.000 1.049 145 D HN 0.416 nan 8.370 nan 0.000 0.427 146 F N 0.078 119.821 119.950 -0.344 0.000 2.586 146 F HA 0.381 4.912 4.527 0.007 0.000 0.344 146 F C 2.174 177.697 175.800 -0.461 0.000 1.188 146 F CA 0.895 58.528 58.000 -0.612 0.000 1.359 146 F CB 0.153 38.965 39.000 -0.314 0.000 1.129 146 F HN 0.115 nan 8.300 nan 0.000 0.609 164 V N 1.084 120.952 119.914 -0.077 0.000 2.637 164 V HA 0.604 4.729 4.120 0.007 0.000 0.296 164 V C 0.794 176.830 176.094 -0.097 0.000 1.046 164 V CA 0.240 62.488 62.300 -0.087 0.000 1.066 164 V CB 1.309 33.090 31.823 -0.070 0.000 0.968 164 V HN 0.952 nan 8.190 nan 0.000 0.483 165 T N 3.994 118.460 114.554 -0.147 0.000 2.919 165 T HA 0.412 4.766 4.350 0.007 0.000 0.302 165 T C 0.612 175.288 174.700 -0.041 0.000 1.031 165 T CA -0.062 61.900 62.100 -0.231 0.000 1.127 165 T CB 0.275 68.874 68.868 -0.449 0.000 0.952 165 T HN 0.684 nan 8.240 nan 0.000 0.540 166 L N 3.270 124.525 121.223 0.053 0.000 2.731 166 L HA 0.240 4.585 4.340 0.007 0.000 0.240 166 L C 1.513 178.523 176.870 0.235 0.000 1.120 166 L CA -0.424 54.500 54.840 0.140 0.000 0.913 166 L CB -0.015 42.112 42.059 0.114 0.000 1.213 166 L HN 0.663 nan 8.230 nan 0.000 0.515 167 W N 0.181 121.402 121.300 -0.133 0.000 2.313 167 W HA -0.212 4.452 4.660 0.007 0.000 0.293 167 W C 1.499 177.726 176.519 -0.488 0.000 1.216 167 W CA 0.811 57.925 57.345 -0.386 0.000 1.223 167 W CB -1.041 27.981 29.460 -0.729 0.000 1.138 167 W HN 0.233 nan 8.180 nan 0.000 0.535 168 Y N -1.064 119.463 120.300 0.379 0.000 2.584 168 Y HA 0.297 4.851 4.550 0.007 0.000 0.254 168 Y C 1.091 177.200 175.900 0.350 0.000 1.177 168 Y CA -0.902 57.407 58.100 0.349 0.000 1.216 168 Y CB -0.514 38.074 38.460 0.214 0.000 1.172 168 Y HN -0.345 nan 8.280 nan 0.000 0.529 169 R N 1.984 122.668 120.500 0.306 0.000 2.347 169 R HA 0.512 4.857 4.340 0.007 0.000 0.304 169 R C 0.222 176.472 176.300 -0.083 0.000 1.072 169 R CA -0.057 56.114 56.100 0.118 0.000 0.980 169 R CB 0.336 30.659 30.300 0.039 0.000 0.986 169 R HN 0.259 nan 8.270 nan 0.000 0.448 170 A N 6.709 129.348 122.820 -0.302 0.000 2.445 170 A HA 0.215 4.539 4.320 0.007 0.000 0.242 170 A C -1.508 175.687 177.584 -0.648 0.000 1.075 170 A CA -1.186 50.313 52.037 -0.897 0.000 0.777 170 A CB 0.121 18.823 19.000 -0.497 0.000 1.013 170 A HN 0.798 nan 8.150 nan 0.000 0.493 171 P HA -0.224 nan 4.420 nan 0.000 0.216 171 P C 0.953 178.327 177.300 0.123 0.000 1.150 171 P CA 1.655 64.627 63.100 -0.212 0.000 0.837 171 P CB 0.060 31.738 31.700 -0.035 0.000 0.786 172 E N 0.383 120.687 120.200 0.173 0.000 2.204 172 E HA -0.120 4.235 4.350 0.007 0.000 0.194 172 E C 2.223 178.902 176.600 0.132 0.000 0.989 172 E CA 0.836 57.430 56.400 0.323 0.000 0.824 172 E CB -1.108 28.809 29.700 0.363 0.000 0.756 172 E HN 0.321 nan 8.360 nan 0.000 0.477 173 I N 1.021 121.575 120.570 -0.027 0.000 2.286 173 I HA -0.201 3.973 4.170 0.007 0.000 0.245 173 I C 2.592 178.699 176.117 -0.016 0.000 1.104 173 I CA 0.764 62.019 61.300 -0.074 0.000 1.397 173 I CB -0.182 37.663 38.000 -0.258 0.000 1.072 173 I HN 0.031 nan 8.210 nan 0.000 0.417 174 L N 0.225 121.427 121.223 -0.035 0.000 2.201 174 L HA -0.158 4.186 4.340 0.007 0.000 0.212 174 L C 1.981 178.873 176.870 0.037 0.000 1.105 174 L CA 1.010 55.835 54.840 -0.024 0.000 0.775 174 L CB -0.310 41.703 42.059 -0.077 0.000 0.913 174 L HN 0.291 nan 8.230 nan 0.000 0.440 175 L N -0.307 120.971 121.223 0.091 0.000 2.629 175 L HA 0.190 4.535 4.340 0.007 0.000 0.230 175 L C 1.319 178.253 176.870 0.106 0.000 1.151 175 L CA 0.365 55.288 54.840 0.138 0.000 0.924 175 L CB -0.223 41.936 42.059 0.167 0.000 1.137 175 L HN 0.442 nan 8.230 nan 0.000 0.457 176 G N -0.481 108.369 108.800 0.083 0.000 2.143 176 G HA2 -0.318 3.647 3.960 0.007 0.000 0.249 176 G HA3 -0.318 3.647 3.960 0.007 0.000 0.249 176 G C 0.338 175.282 174.900 0.073 0.000 0.981 176 G CA 0.052 45.193 45.100 0.068 0.000 0.665 176 G HN 0.377 nan 8.290 nan 0.000 0.528 177 C N 1.451 120.821 119.300 0.116 0.000 2.624 177 C HA 0.550 5.014 4.460 0.007 0.000 0.397 177 C C 1.972 177.035 174.990 0.122 0.000 1.331 177 C CA 0.334 59.434 59.018 0.137 0.000 1.716 177 C CB -0.207 27.663 27.740 0.217 0.000 2.452 177 C HN 0.535 nan 8.230 nan 0.000 0.586 178 K N 4.133 124.487 120.400 -0.075 0.000 2.167 178 K HA 0.019 4.343 4.320 0.007 0.000 0.203 178 K C 0.088 176.340 176.600 -0.581 0.000 1.052 178 K CA 1.479 57.558 56.287 -0.347 0.000 0.956 178 K CB -0.223 31.898 32.500 -0.631 0.000 0.735 178 K HN 0.771 nan 8.250 nan 0.000 0.451 179 Y N 1.798 122.067 120.300 -0.052 0.000 2.845 179 Y HA 0.209 4.764 4.550 0.007 0.000 0.385 179 Y C -0.514 175.340 175.900 -0.078 0.000 1.133 179 Y CA -2.060 55.959 58.100 -0.135 0.000 1.660 179 Y CB -1.209 37.217 38.460 -0.057 0.000 1.683 179 Y HN 0.002 nan 8.280 nan 0.000 0.503 180 Y N -1.081 119.287 120.300 0.114 0.000 2.330 180 Y HA 0.550 5.104 4.550 0.007 0.000 0.341 180 Y C 0.683 176.636 175.900 0.088 0.000 1.278 180 Y CA -1.508 56.653 58.100 0.102 0.000 1.453 180 Y CB 0.310 38.813 38.460 0.073 0.000 1.342 180 Y HN 0.211 nan 8.280 nan 0.000 0.590 181 S N -0.798 115.082 115.700 0.301 0.000 2.768 181 S HA 0.263 4.737 4.470 0.007 0.000 0.300 181 S C 1.019 175.690 174.600 0.118 0.000 1.122 181 S CA -0.215 58.078 58.200 0.156 0.000 0.995 181 S CB 0.731 63.985 63.200 0.090 0.000 1.195 181 S HN 0.946 nan 8.310 nan 0.000 0.547 182 T N -2.134 112.378 114.554 -0.070 0.000 3.025 182 T HA -0.012 4.343 4.350 0.007 0.000 0.270 182 T C 1.755 176.338 174.700 -0.196 0.000 1.126 182 T CA 0.953 62.831 62.100 -0.369 0.000 1.105 182 T CB -0.946 67.352 68.868 -0.950 0.000 0.884 182 T HN 0.893 nan 8.240 nan 0.000 0.522 183 A N 1.691 124.499 122.820 -0.020 0.000 2.121 183 A HA 0.133 4.457 4.320 0.007 0.000 0.218 183 A C 2.616 180.278 177.584 0.129 0.000 1.154 183 A CA 1.292 53.370 52.037 0.069 0.000 0.679 183 A CB -0.932 18.114 19.000 0.077 0.000 0.795 183 A HN 0.761 nan 8.150 nan 0.000 0.458 184 V N -2.183 117.795 119.914 0.107 0.000 2.515 184 V HA -0.179 3.945 4.120 0.007 0.000 0.250 184 V C 1.623 177.826 176.094 0.182 0.000 1.058 184 V CA 2.259 64.615 62.300 0.094 0.000 1.064 184 V CB -0.750 31.035 31.823 -0.064 0.000 0.675 184 V HN 0.377 nan 8.190 nan 0.000 0.461 185 D N 0.692 121.208 120.400 0.194 0.000 2.183 185 D HA -0.033 4.612 4.640 0.007 0.000 0.203 185 D C 2.186 178.613 176.300 0.212 0.000 0.969 185 D CA 1.257 55.390 54.000 0.221 0.000 0.842 185 D CB -0.064 40.937 40.800 0.335 0.000 0.957 185 D HN 0.416 nan 8.370 nan 0.000 0.484 186 I N 0.440 121.148 120.570 0.231 0.000 2.315 186 I HA -0.199 3.976 4.170 0.007 0.000 0.248 186 I C 2.335 178.573 176.117 0.201 0.000 1.117 186 I CA 0.643 62.056 61.300 0.188 0.000 1.404 186 I CB -1.078 37.022 38.000 0.168 0.000 1.071 186 I HN 0.260 nan 8.210 nan 0.000 0.419 187 W N 2.251 123.597 121.300 0.078 0.000 2.353 187 W HA -0.229 4.435 4.660 0.007 0.000 0.319 187 W C 2.590 179.190 176.519 0.136 0.000 1.207 187 W CA 1.950 59.350 57.345 0.091 0.000 1.291 187 W CB -0.518 28.984 29.460 0.070 0.000 1.159 187 W HN 0.092 nan 8.180 nan 0.000 0.478 188 S N 1.476 117.443 115.700 0.445 0.000 2.368 188 S HA -0.278 4.196 4.470 0.007 0.000 0.226 188 S C 1.738 176.447 174.600 0.183 0.000 1.044 188 S CA 1.897 60.310 58.200 0.355 0.000 1.062 188 S CB -1.088 62.258 63.200 0.244 0.000 0.931 188 S HN 0.275 nan 8.310 nan 0.000 0.440 189 L N 2.014 123.300 121.223 0.104 0.000 2.083 189 L HA 0.014 4.358 4.340 0.007 0.000 0.209 189 L C 2.259 179.188 176.870 0.098 0.000 1.083 189 L CA 1.908 56.784 54.840 0.060 0.000 0.752 189 L CB -1.351 40.728 42.059 0.032 0.000 0.899 189 L HN 0.317 nan 8.230 nan 0.000 0.433 190 G N -1.424 107.407 108.800 0.052 0.000 2.418 190 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 190 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 190 G C 1.584 176.466 174.900 -0.030 0.000 1.158 190 G CA 1.000 46.112 45.100 0.021 0.000 0.771 190 G HN 0.530 nan 8.290 nan 0.000 0.545 191 C N 0.284 119.546 119.300 -0.063 0.000 2.440 191 C HA 0.110 4.574 4.460 0.007 0.000 0.278 191 C C 2.808 177.877 174.990 0.132 0.000 1.295 191 C CA 0.273 59.278 59.018 -0.022 0.000 1.738 191 C CB -0.911 26.927 27.740 0.163 0.000 1.987 191 C HN 0.463 nan 8.230 nan 0.000 0.492 192 I N 0.037 120.729 120.570 0.205 0.000 2.353 192 I HA -0.149 4.025 4.170 0.007 0.000 0.248 192 I C 2.422 178.646 176.117 0.179 0.000 1.119 192 I CA 1.292 62.693 61.300 0.168 0.000 1.417 192 I CB -0.516 37.504 38.000 0.032 0.000 1.078 192 I HN 0.246 nan 8.210 nan 0.000 0.421 193 F N 2.360 122.311 119.950 0.003 0.000 2.102 193 F HA -0.220 4.311 4.527 0.007 0.000 0.298 193 F C 2.447 178.218 175.800 -0.049 0.000 1.105 193 F CA 1.365 59.365 58.000 0.000 0.000 1.239 193 F CB -0.803 38.185 39.000 -0.019 0.000 0.991 193 F HN 0.012 nan 8.300 nan 0.000 0.474 194 A N -0.037 122.604 122.820 -0.299 0.000 1.902 194 A HA -0.241 4.084 4.320 0.007 0.000 0.217 194 A C 2.293 179.711 177.584 -0.277 0.000 1.181 194 A CA 1.748 53.508 52.037 -0.462 0.000 0.623 194 A CB -1.110 17.611 19.000 -0.466 0.000 0.818 194 A HN 0.576 nan 8.150 nan 0.000 0.443 195 E N -0.682 119.438 120.200 -0.134 0.000 2.110 195 E HA -0.191 4.163 4.350 0.007 0.000 0.193 195 E C 2.038 178.623 176.600 -0.024 0.000 0.988 195 E CA 1.357 57.724 56.400 -0.057 0.000 0.804 195 E CB -0.192 29.553 29.700 0.075 0.000 0.745 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.160 119.457 119.600 0.029 0.000 2.213 196 M HA -0.145 4.339 4.480 0.007 0.000 0.263 196 M C 2.176 178.483 176.300 0.012 0.000 1.062 196 M CA 0.893 56.234 55.300 0.068 0.000 1.105 196 M CB 0.154 32.866 32.600 0.187 0.000 1.385 196 M HN 0.101 nan 8.290 nan 0.000 0.417 197 V N -0.251 119.624 119.914 -0.065 0.000 2.407 197 V HA -0.164 3.961 4.120 0.007 0.000 0.245 197 V C 2.477 178.497 176.094 -0.124 0.000 1.041 197 V CA 2.178 64.413 62.300 -0.108 0.000 1.040 197 V CB -0.767 30.912 31.823 -0.241 0.000 0.671 197 V HN 0.598 nan 8.190 nan 0.000 0.455 198 T N -3.214 111.246 114.554 -0.158 0.000 3.057 198 T HA 0.068 4.422 4.350 0.007 0.000 0.254 198 T C 1.004 175.637 174.700 -0.112 0.000 1.094 198 T CA 0.053 62.063 62.100 -0.150 0.000 1.088 198 T CB -0.081 68.667 68.868 -0.200 0.000 0.934 198 T HN 0.422 nan 8.240 nan 0.000 0.497 199 R N 0.024 120.471 120.500 -0.089 0.000 3.532 199 R HA -0.097 4.247 4.340 0.007 0.000 0.284 199 R C -0.315 175.945 176.300 -0.067 0.000 1.140 199 R CA 0.411 56.472 56.100 -0.064 0.000 0.768 199 R CB -1.763 28.499 30.300 -0.063 0.000 1.252 199 R HN 0.557 nan 8.270 nan 0.000 0.454 200 R N -0.419 120.029 120.500 -0.087 0.000 2.563 200 R HA 0.449 4.794 4.340 0.007 0.000 0.262 200 R C -1.028 175.183 176.300 -0.149 0.000 1.128 200 R CA 0.193 56.227 56.100 -0.109 0.000 0.969 200 R CB 1.345 31.561 30.300 -0.141 0.000 1.251 200 R HN 0.232 nan 8.270 nan 0.000 0.442 201 A N 3.457 126.186 122.820 -0.152 0.000 2.565 201 A HA 0.027 4.351 4.320 0.007 0.000 0.237 201 A C 0.872 178.221 177.584 -0.392 0.000 1.053 201 A CA -0.069 51.830 52.037 -0.230 0.000 0.755 201 A CB 0.239 18.966 19.000 -0.455 0.000 0.980 201 A HN 0.755 nan 8.150 nan 0.000 0.506 202 L N 2.144 123.088 121.223 -0.466 0.000 2.044 202 L HA 0.178 4.523 4.340 0.007 0.000 0.205 202 L C 0.131 176.498 176.870 -0.838 0.000 1.075 202 L CA 1.844 56.227 54.840 -0.762 0.000 0.747 202 L CB -0.271 41.166 42.059 -1.037 0.000 0.903 202 L HN 0.598 nan 8.230 nan 0.000 0.435 203 F N 1.101 120.850 119.950 -0.336 0.000 2.660 203 F HA 0.406 4.937 4.527 0.007 0.000 0.352 203 F C -2.088 173.357 175.800 -0.592 0.000 1.257 203 F CA -2.745 55.054 58.000 -0.335 0.000 1.200 203 F CB 0.299 39.210 39.000 -0.148 0.000 1.473 203 F HN 0.017 nan 8.300 nan 0.000 0.561 204 P HA 0.136 nan 4.420 nan 0.000 0.218 204 P C 0.624 177.471 177.300 -0.756 0.000 1.793 204 P CA 0.245 62.430 63.100 -1.526 0.000 0.941 204 P CB 0.256 31.114 31.700 -1.402 0.000 1.919 205 G N 1.756 110.340 108.800 -0.360 0.000 2.544 205 G HA2 0.126 4.090 3.960 0.007 0.000 0.242 205 G HA3 0.126 4.090 3.960 0.007 0.000 0.242 205 G C 0.504 175.476 174.900 0.119 0.000 1.247 205 G CA -0.342 44.712 45.100 -0.078 0.000 0.840 205 G HN 0.323 nan 8.290 nan 0.000 0.578 206 D N -1.742 118.701 120.400 0.071 0.000 2.501 206 D HA 0.136 4.780 4.640 0.007 0.000 0.224 206 D C 0.404 176.730 176.300 0.042 0.000 1.202 206 D CA 0.188 54.255 54.000 0.111 0.000 0.829 206 D CB 0.105 40.958 40.800 0.088 0.000 1.023 206 D HN 0.474 nan 8.370 nan 0.000 0.499 207 S N -1.533 114.169 115.700 0.004 0.000 2.552 207 S HA 0.231 4.706 4.470 0.007 0.000 0.272 207 S C 0.578 175.136 174.600 -0.071 0.000 1.150 207 S CA -0.781 57.398 58.200 -0.036 0.000 0.849 207 S CB 1.747 64.910 63.200 -0.062 0.000 1.113 207 S HN -0.109 nan 8.310 nan 0.000 0.458 208 E N 0.318 120.472 120.200 -0.077 0.000 2.070 208 E HA -0.193 4.161 4.350 0.007 0.000 0.197 208 E C 1.577 178.060 176.600 -0.194 0.000 1.004 208 E CA 1.714 58.053 56.400 -0.103 0.000 0.805 208 E CB -0.290 29.364 29.700 -0.078 0.000 0.744 208 E HN 0.598 nan 8.360 nan 0.000 0.451 209 I N 1.709 122.131 120.570 -0.248 0.000 2.252 209 I HA -0.226 3.948 4.170 0.007 0.000 0.245 209 I C 1.945 177.734 176.117 -0.548 0.000 1.102 209 I CA 1.602 62.624 61.300 -0.464 0.000 1.385 209 I CB -0.209 37.507 38.000 -0.474 0.000 1.064 209 I HN -0.014 nan 8.210 nan 0.000 0.414 210 D N -0.635 119.571 120.400 -0.324 0.000 2.117 210 D HA -0.273 4.371 4.640 0.007 0.000 0.197 210 D C 2.139 178.330 176.300 -0.182 0.000 0.987 210 D CA 1.299 55.169 54.000 -0.217 0.000 0.829 210 D CB -0.111 40.619 40.800 -0.117 0.000 0.961 210 D HN 0.344 nan 8.370 nan 0.000 0.460 211 Q N -0.167 119.533 119.800 -0.167 0.000 2.002 211 Q HA -0.123 4.222 4.340 0.007 0.000 0.204 211 Q C 2.080 177.935 176.000 -0.242 0.000 0.988 211 Q CA 1.297 57.016 55.803 -0.140 0.000 0.843 211 Q CB -0.873 27.816 28.738 -0.081 0.000 0.908 211 Q HN 0.379 nan 8.270 nan 0.000 0.420 212 L N -0.444 120.577 121.223 -0.337 0.000 2.013 212 L HA -0.155 4.189 4.340 0.007 0.000 0.212 212 L C 2.080 178.550 176.870 -0.667 0.000 1.073 212 L CA 1.788 56.287 54.840 -0.568 0.000 0.753 212 L CB -0.812 40.861 42.059 -0.644 0.000 0.890 212 L HN 0.287 nan 8.230 nan 0.000 0.432 213 F N -0.272 119.301 119.950 -0.628 0.000 2.293 213 F HA -0.098 4.434 4.527 0.007 0.000 0.300 213 F C 2.614 178.137 175.800 -0.462 0.000 1.086 213 F CA 0.890 58.622 58.000 -0.446 0.000 1.375 213 F CB -0.853 38.052 39.000 -0.158 0.000 1.045 213 F HN 0.110 nan 8.300 nan 0.000 0.516 214 R N -0.066 120.328 120.500 -0.175 0.000 2.092 214 R HA -0.088 4.256 4.340 0.007 0.000 0.231 214 R C 2.239 178.422 176.300 -0.195 0.000 1.119 214 R CA 1.206 57.204 56.100 -0.170 0.000 0.970 214 R CB -0.352 29.895 30.300 -0.088 0.000 0.864 214 R HN 0.256 nan 8.270 nan 0.000 0.440 215 I N -0.201 120.146 120.570 -0.373 0.000 2.286 215 I HA -0.233 3.941 4.170 0.007 0.000 0.245 215 I C 1.647 177.813 176.117 0.082 0.000 1.104 215 I CA 0.919 61.894 61.300 -0.541 0.000 1.397 215 I CB -0.203 37.534 38.000 -0.439 0.000 1.072 215 I HN 0.047 nan 8.210 nan 0.000 0.417 216 F N 1.149 121.072 119.950 -0.045 0.000 2.134 216 F HA -0.148 4.384 4.527 0.007 0.000 0.299 216 F C 2.693 178.436 175.800 -0.096 0.000 1.097 216 F CA 1.229 59.276 58.000 0.077 0.000 1.264 216 F CB -1.178 37.915 39.000 0.155 0.000 1.001 216 F HN -0.006 nan 8.300 nan 0.000 0.479 217 R N -0.492 119.787 120.500 -0.369 0.000 2.120 217 R HA -0.127 4.218 4.340 0.007 0.000 0.234 217 R C 2.001 178.197 176.300 -0.174 0.000 1.123 217 R CA 1.870 57.567 56.100 -0.673 0.000 0.975 217 R CB -0.219 29.559 30.300 -0.870 0.000 0.866 217 R HN 0.226 nan 8.270 nan 0.000 0.446 218 T N 0.272 114.824 114.554 -0.003 0.000 2.866 218 T HA 0.059 4.413 4.350 0.007 0.000 0.250 218 T C 1.508 176.324 174.700 0.192 0.000 1.033 218 T CA 0.660 62.829 62.100 0.115 0.000 1.145 218 T CB 0.118 69.159 68.868 0.287 0.000 0.866 218 T HN 0.131 nan 8.240 nan 0.000 0.434 219 L N 0.672 122.051 121.223 0.260 0.000 2.592 219 L HA 0.371 4.716 4.340 0.007 0.000 0.227 219 L C 1.124 178.231 176.870 0.395 0.000 1.127 219 L CA -0.271 54.751 54.840 0.305 0.000 0.884 219 L CB -0.581 41.582 42.059 0.173 0.000 1.065 219 L HN 0.438 nan 8.230 nan 0.000 0.457 220 G N 0.283 109.291 108.800 0.347 0.000 2.721 220 G HA2 -0.202 3.762 3.960 0.007 0.000 0.686 220 G HA3 -0.202 3.762 3.960 0.007 0.000 0.686 220 G C -0.203 174.830 174.900 0.221 0.000 1.236 220 G CA -0.810 44.468 45.100 0.297 0.000 0.786 220 G HN -0.037 nan 8.290 nan 0.000 0.616 221 T N 5.058 119.633 114.554 0.036 0.000 2.829 221 T HA 0.418 4.772 4.350 0.007 0.000 0.293 221 T C -1.158 173.286 174.700 -0.427 0.000 0.970 221 T CA 0.436 62.267 62.100 -0.448 0.000 1.168 221 T CB 0.877 69.552 68.868 -0.322 0.000 0.911 221 T HN 0.648 nan 8.240 nan 0.000 0.535 222 P HA 0.237 nan 4.420 nan 0.000 0.271 222 P C -0.915 176.246 177.300 -0.232 0.000 1.216 222 P CA -0.380 62.407 63.100 -0.522 0.000 0.776 222 P CB 0.841 32.088 31.700 -0.755 0.000 0.881 223 D N 0.447 120.776 120.400 -0.118 0.000 2.687 223 D HA 0.193 4.837 4.640 0.007 0.000 0.264 223 D C 0.876 177.128 176.300 -0.081 0.000 1.091 223 D CA -0.663 53.281 54.000 -0.094 0.000 1.123 223 D CB 0.246 41.015 40.800 -0.051 0.000 1.407 223 D HN 0.107 nan 8.370 nan 0.000 0.591 224 E N -0.467 119.674 120.200 -0.099 0.000 2.265 224 E HA -0.060 4.294 4.350 0.007 0.000 0.196 224 E C 1.970 178.566 176.600 -0.006 0.000 0.996 224 E CA 0.511 56.865 56.400 -0.076 0.000 0.832 224 E CB -0.118 29.529 29.700 -0.088 0.000 0.756 224 E HN 0.360 nan 8.360 nan 0.000 0.491 225 V N 1.000 120.915 119.914 0.001 0.000 2.283 225 V HA -0.194 3.931 4.120 0.007 0.000 0.243 225 V C 2.561 178.681 176.094 0.043 0.000 1.039 225 V CA 1.812 64.122 62.300 0.018 0.000 1.016 225 V CB -0.621 31.209 31.823 0.011 0.000 0.650 225 V HN 0.225 nan 8.190 nan 0.000 0.449 226 V N -4.976 114.978 119.914 0.066 0.000 3.235 226 V HA 0.092 4.216 4.120 0.007 0.000 0.259 226 V C 0.754 176.952 176.094 0.173 0.000 1.133 226 V CA 0.332 62.686 62.300 0.089 0.000 1.128 226 V CB -0.022 31.871 31.823 0.116 0.000 0.757 226 V HN 0.587 nan 8.190 nan 0.000 0.469 227 W N 3.713 124.986 121.300 -0.045 0.000 2.330 227 W HA 0.563 5.227 4.660 0.007 0.000 0.286 227 W C -3.177 173.303 176.519 -0.064 0.000 1.019 227 W CA -3.240 54.083 57.345 -0.036 0.000 1.485 227 W CB 1.107 30.534 29.460 -0.055 0.000 1.457 227 W HN 0.081 nan 8.180 nan 0.000 0.359 228 P HA 0.193 nan 4.420 nan 0.000 0.267 228 P C 0.889 178.204 177.300 0.024 0.000 1.205 228 P CA 1.702 64.853 63.100 0.084 0.000 0.765 228 P CB 1.028 32.777 31.700 0.082 0.000 0.828 229 G N 1.954 110.674 108.800 -0.132 0.000 2.175 229 G HA2 -0.311 3.653 3.960 0.007 0.000 0.244 229 G HA3 -0.311 3.653 3.960 0.007 0.000 0.244 229 G C 0.818 175.450 174.900 -0.447 0.000 0.982 229 G CA 0.118 45.098 45.100 -0.199 0.000 0.641 229 G HN 0.496 nan 8.290 nan 0.000 0.527 230 V N 1.772 121.244 119.914 -0.737 0.000 2.515 230 V HA -0.053 4.071 4.120 0.007 0.000 0.250 230 V C 2.915 178.363 176.094 -1.077 0.000 1.058 230 V CA 3.632 65.236 62.300 -1.160 0.000 1.064 230 V CB -0.438 30.599 31.823 -1.310 0.000 0.675 230 V HN 1.063 nan 8.190 nan 0.000 0.461 231 T N -2.072 111.858 114.554 -1.041 0.000 3.118 231 T HA -0.040 4.314 4.350 0.007 0.000 0.260 231 T C 1.413 175.776 174.700 -0.560 0.000 1.139 231 T CA 1.048 62.355 62.100 -1.321 0.000 1.085 231 T CB -0.345 68.094 68.868 -0.717 0.000 0.934 231 T HN 0.687 nan 8.240 nan 0.000 0.518 232 S N 0.284 115.749 115.700 -0.391 0.000 2.568 232 S HA 0.413 4.887 4.470 0.007 0.000 0.232 232 S C 0.622 175.147 174.600 -0.125 0.000 0.975 232 S CA -0.826 57.264 58.200 -0.184 0.000 0.949 232 S CB -0.415 62.701 63.200 -0.141 0.000 0.829 232 S HN 0.311 nan 8.310 nan 0.000 0.479 233 M N 2.102 121.606 119.600 -0.160 0.000 2.233 233 M HA 0.255 4.740 4.480 0.007 0.000 0.350 233 M C -1.652 174.671 176.300 0.038 0.000 1.176 233 M CA -1.783 53.480 55.300 -0.061 0.000 1.150 233 M CB 0.063 32.603 32.600 -0.099 0.000 1.530 233 M HN -0.064 nan 8.290 nan 0.000 0.459 234 P HA -0.205 nan 4.420 nan 0.000 0.217 234 P C 0.258 177.595 177.300 0.061 0.000 1.162 234 P CA 1.613 64.740 63.100 0.045 0.000 0.901 234 P CB 0.172 31.896 31.700 0.040 0.000 0.793 235 D N -3.155 117.303 120.400 0.096 0.000 2.427 235 D HA 0.039 4.683 4.640 0.007 0.000 0.224 235 D C 0.036 176.441 176.300 0.175 0.000 1.157 235 D CA -0.225 53.843 54.000 0.113 0.000 0.828 235 D CB -0.384 40.487 40.800 0.119 0.000 0.974 235 D HN 0.227 nan 8.370 nan 0.000 0.498 236 Y N 2.122 122.439 120.300 0.028 0.000 2.359 236 Y HA 0.140 4.694 4.550 0.007 0.000 0.330 236 Y C -0.025 175.666 175.900 -0.347 0.000 1.143 236 Y CA -0.106 57.986 58.100 -0.013 0.000 1.318 236 Y CB 0.565 38.989 38.460 -0.060 0.000 1.234 236 Y HN -0.366 nan 8.280 nan 0.000 0.522 237 K N 7.994 127.373 120.400 -1.701 0.000 2.413 237 K HA 0.278 4.602 4.320 0.007 0.000 0.257 237 K C -2.286 173.546 176.600 -1.279 0.000 0.946 237 K CA -2.159 53.331 56.287 -1.329 0.000 0.823 237 K CB 1.550 33.242 32.500 -1.347 0.000 1.109 237 K HN 0.418 nan 8.250 nan 0.000 0.427 238 P HA -0.157 nan 4.420 nan 0.000 0.221 238 P C 0.740 177.874 177.300 -0.277 0.000 1.145 238 P CA 1.183 64.119 63.100 -0.274 0.000 0.795 238 P CB 0.302 31.939 31.700 -0.105 0.000 0.775 239 S N -2.787 112.711 115.700 -0.338 0.000 2.631 239 S HA 0.064 4.538 4.470 0.007 0.000 0.217 239 S C 0.494 175.037 174.600 -0.095 0.000 0.958 239 S CA -0.309 57.776 58.200 -0.192 0.000 0.920 239 S CB -0.990 62.125 63.200 -0.140 0.000 0.776 239 S HN -0.139 nan 8.310 nan 0.000 0.517 240 F N 3.474 123.324 119.950 -0.167 0.000 2.563 240 F HA 0.376 4.907 4.527 0.007 0.000 0.363 240 F C -1.970 173.670 175.800 -0.267 0.000 1.123 240 F CA -2.616 55.313 58.000 -0.118 0.000 1.307 240 F CB -0.635 38.333 39.000 -0.053 0.000 1.115 240 F HN 0.031 nan 8.300 nan 0.000 0.592 241 P HA 0.081 nan 4.420 nan 0.000 0.269 241 P C -1.140 175.806 177.300 -0.589 0.000 1.215 241 P CA -0.182 62.532 63.100 -0.644 0.000 0.780 241 P CB 0.469 31.365 31.700 -1.339 0.000 0.898 242 K N 1.983 122.078 120.400 -0.507 0.000 2.357 242 K HA 0.246 4.571 4.320 0.007 0.000 0.251 242 K C -0.651 175.792 176.600 -0.261 0.000 1.069 242 K CA -0.282 55.829 56.287 -0.293 0.000 0.994 242 K CB 0.452 32.850 32.500 -0.171 0.000 1.411 242 K HN 0.442 nan 8.250 nan 0.000 0.450 243 W N 1.488 122.743 121.300 -0.074 0.000 2.375 243 W HA 0.471 5.136 4.660 0.008 0.000 0.336 243 W C 0.425 176.942 176.519 -0.004 0.000 1.160 243 W CA -1.158 56.170 57.345 -0.028 0.000 1.266 243 W CB 1.208 30.666 29.460 -0.002 0.000 1.195 243 W HN 0.418 nan 8.180 nan 0.000 0.599 244 A N 3.051 126.034 122.820 0.271 0.000 2.316 244 A HA 0.439 4.763 4.320 0.007 0.000 0.284 244 A C 0.197 177.889 177.584 0.181 0.000 1.115 244 A CA -0.681 51.459 52.037 0.171 0.000 0.812 244 A CB 0.504 19.579 19.000 0.125 0.000 1.064 244 A HN 0.657 nan 8.150 nan 0.000 0.489 245 R N 1.588 122.183 120.500 0.159 0.000 2.489 245 R HA 0.110 4.454 4.340 0.007 0.000 0.287 245 R C -0.250 176.135 176.300 0.141 0.000 1.053 245 R CA 0.157 56.360 56.100 0.172 0.000 1.036 245 R CB 0.253 30.656 30.300 0.172 0.000 0.966 245 R HN 0.860 nan 8.270 nan 0.000 0.432 246 Q N 1.806 121.689 119.800 0.138 0.000 2.312 246 Q HA 0.029 4.374 4.340 0.007 0.000 0.236 246 Q C -0.504 175.570 176.000 0.124 0.000 0.965 246 Q CA -0.443 55.419 55.803 0.100 0.000 0.894 246 Q CB 0.854 29.624 28.738 0.053 0.000 1.225 246 Q HN 0.544 nan 8.270 nan 0.000 0.478 247 D N 0.614 121.066 120.400 0.086 0.000 2.458 247 D HA -0.067 4.577 4.640 0.007 0.000 0.243 247 D C 0.094 176.467 176.300 0.122 0.000 1.146 247 D CA 0.371 54.431 54.000 0.101 0.000 0.877 247 D CB 0.534 41.366 40.800 0.053 0.000 1.176 247 D HN 0.427 nan 8.370 nan 0.000 0.461 248 F N 1.919 121.854 119.950 -0.026 0.000 2.325 248 F HA -0.166 4.366 4.527 0.007 0.000 0.299 248 F C 2.632 178.387 175.800 -0.075 0.000 1.090 248 F CA 1.099 59.066 58.000 -0.055 0.000 1.392 248 F CB -0.087 38.880 39.000 -0.055 0.000 1.053 248 F HN 0.412 nan 8.300 nan 0.000 0.521 249 S N -0.748 114.996 115.700 0.074 0.000 2.447 249 S HA -0.205 4.270 4.470 0.007 0.000 0.233 249 S C 2.043 176.601 174.600 -0.070 0.000 1.006 249 S CA 1.046 59.243 58.200 -0.005 0.000 0.957 249 S CB -0.513 62.696 63.200 0.015 0.000 0.773 249 S HN 0.490 nan 8.310 nan 0.000 0.507 250 K N 0.908 121.263 120.400 -0.075 0.000 2.262 250 K HA 0.101 4.425 4.320 0.007 0.000 0.200 250 K C 1.721 178.220 176.600 -0.168 0.000 1.049 250 K CA 0.801 57.030 56.287 -0.097 0.000 0.979 250 K CB -0.046 32.417 32.500 -0.063 0.000 0.773 250 K HN 0.335 nan 8.250 nan 0.000 0.474 251 V N 1.220 120.982 119.914 -0.254 0.000 2.283 251 V HA -0.119 4.006 4.120 0.007 0.000 0.243 251 V C 1.394 177.236 176.094 -0.419 0.000 1.039 251 V CA 1.371 63.441 62.300 -0.385 0.000 1.016 251 V CB 0.271 31.724 31.823 -0.617 0.000 0.650 251 V HN 0.293 nan 8.190 nan 0.000 0.449 252 V N -0.873 118.769 119.914 -0.454 0.000 2.435 252 V HA 0.484 4.608 4.120 0.007 0.000 0.263 252 V C -2.545 173.391 176.094 -0.262 0.000 1.087 252 V CA -1.888 60.176 62.300 -0.394 0.000 1.253 252 V CB 0.051 31.572 31.823 -0.502 0.000 1.462 252 V HN 0.313 nan 8.190 nan 0.000 0.547 253 P HA 0.478 nan 4.420 nan 0.000 0.284 253 P C -2.580 174.644 177.300 -0.127 0.000 1.258 253 P CA -1.703 61.316 63.100 -0.135 0.000 0.824 253 P CB 1.847 33.484 31.700 -0.106 0.000 1.038 254 P HA 0.229 nan 4.420 nan 0.000 0.228 254 P C -0.205 177.063 177.300 -0.053 0.000 1.873 254 P CA -0.577 62.484 63.100 -0.064 0.000 1.033 254 P CB 0.002 31.676 31.700 -0.042 0.000 1.707 255 L N 2.371 123.538 121.223 -0.093 0.000 2.485 255 L HA 0.113 4.457 4.340 0.007 0.000 0.275 255 L C 0.383 177.235 176.870 -0.030 0.000 1.207 255 L CA 0.281 55.071 54.840 -0.083 0.000 0.855 255 L CB -0.017 41.915 42.059 -0.211 0.000 1.114 255 L HN 0.123 nan 8.230 nan 0.000 0.485 256 D N 1.701 122.123 120.400 0.036 0.000 2.377 256 D HA 0.059 4.703 4.640 0.007 0.000 0.245 256 D C 0.779 177.104 176.300 0.041 0.000 1.196 256 D CA -0.298 53.736 54.000 0.057 0.000 0.962 256 D CB 0.469 41.337 40.800 0.113 0.000 1.127 256 D HN 0.606 nan 8.370 nan 0.000 0.471 257 E N -0.287 119.942 120.200 0.049 0.000 2.130 257 E HA -0.223 4.131 4.350 0.007 0.000 0.196 257 E C 1.087 177.724 176.600 0.062 0.000 0.998 257 E CA 1.514 57.941 56.400 0.046 0.000 0.806 257 E CB -0.236 29.490 29.700 0.044 0.000 0.738 257 E HN 0.487 nan 8.360 nan 0.000 0.459 258 D N -1.049 119.422 120.400 0.119 0.000 2.117 258 D HA -0.099 4.545 4.640 0.007 0.000 0.198 258 D C 1.845 178.133 176.300 -0.020 0.000 0.982 258 D CA 1.436 55.564 54.000 0.212 0.000 0.828 258 D CB -0.578 40.432 40.800 0.350 0.000 0.967 258 D HN 0.373 nan 8.370 nan 0.000 0.464 259 G N 0.926 109.584 108.800 -0.238 0.000 2.421 259 G HA2 -0.260 3.705 3.960 0.007 0.000 0.216 259 G HA3 -0.260 3.705 3.960 0.007 0.000 0.216 259 G C 1.723 176.411 174.900 -0.354 0.000 1.171 259 G CA 0.282 44.903 45.100 -0.799 0.000 0.775 259 G HN 0.207 nan 8.290 nan 0.000 0.543 260 R N 0.359 120.766 120.500 -0.155 0.000 2.115 260 R HA -0.032 4.312 4.340 0.007 0.000 0.230 260 R C 2.919 179.206 176.300 -0.022 0.000 1.111 260 R CA 1.277 57.378 56.100 0.003 0.000 0.976 260 R CB -0.379 29.983 30.300 0.102 0.000 0.870 260 R HN 0.459 nan 8.270 nan 0.000 0.445 261 S N 1.193 116.861 115.700 -0.054 0.000 2.368 261 S HA -0.129 4.346 4.470 0.007 0.000 0.224 261 S C 1.966 176.495 174.600 -0.118 0.000 1.029 261 S CA 0.934 59.112 58.200 -0.035 0.000 0.988 261 S CB -0.124 63.150 63.200 0.123 0.000 0.838 261 S HN 0.235 nan 8.310 nan 0.000 0.462 262 L N 1.351 122.369 121.223 -0.341 0.000 2.017 262 L HA 0.115 4.459 4.340 0.007 0.000 0.208 262 L C 2.240 178.971 176.870 -0.233 0.000 1.073 262 L CA 1.866 56.363 54.840 -0.572 0.000 0.745 262 L CB -1.189 40.304 42.059 -0.943 0.000 0.894 262 L HN 0.468 nan 8.230 nan 0.000 0.432 263 L N -0.261 120.911 121.223 -0.084 0.000 2.012 263 L HA -0.213 4.131 4.340 0.007 0.000 0.210 263 L C 2.795 179.645 176.870 -0.033 0.000 1.073 263 L CA 2.302 57.168 54.840 0.045 0.000 0.748 263 L CB -1.042 41.052 42.059 0.059 0.000 0.891 263 L HN 0.629 nan 8.230 nan 0.000 0.431 264 S N -1.497 114.098 115.700 -0.175 0.000 2.400 264 S HA -0.266 4.209 4.470 0.007 0.000 0.232 264 S C 1.849 176.197 174.600 -0.419 0.000 1.025 264 S CA 1.356 59.273 58.200 -0.471 0.000 0.993 264 S CB -0.720 61.986 63.200 -0.824 0.000 0.808 264 S HN 0.708 nan 8.310 nan 0.000 0.478 265 Q N 0.025 119.579 119.800 -0.410 0.000 2.297 265 Q HA 0.192 4.536 4.340 0.007 0.000 0.204 265 Q C 2.002 177.779 176.000 -0.372 0.000 0.962 265 Q CA 1.007 56.462 55.803 -0.580 0.000 0.879 265 Q CB -0.251 28.310 28.738 -0.295 0.000 0.947 265 Q HN 0.652 nan 8.270 nan 0.000 0.462 266 M N -0.303 119.177 119.600 -0.201 0.000 2.514 266 M HA 0.027 4.511 4.480 0.007 0.000 0.258 266 M C 1.008 177.254 176.300 -0.089 0.000 1.119 266 M CA 0.743 55.991 55.300 -0.086 0.000 1.111 266 M CB 0.542 33.118 32.600 -0.040 0.000 1.390 266 M HN 0.096 nan 8.290 nan 0.000 0.475 267 L N -0.978 120.142 121.223 -0.171 0.000 2.872 267 L HA 0.215 4.559 4.340 0.007 0.000 0.245 267 L C 0.041 176.946 176.870 0.059 0.000 1.211 267 L CA -0.303 54.373 54.840 -0.273 0.000 1.013 267 L CB -0.572 41.256 42.059 -0.384 0.000 1.326 267 L HN 0.227 nan 8.230 nan 0.000 0.525 268 H N -1.290 117.800 119.070 0.033 0.000 2.848 268 H HA -0.039 4.522 4.556 0.007 0.000 0.341 268 H C 0.459 175.807 175.328 0.032 0.000 1.060 268 H CA -0.310 55.745 56.048 0.012 0.000 1.444 268 H CB 1.213 30.973 29.762 -0.004 0.000 1.446 268 H HN 0.045 nan 8.280 nan 0.000 0.583 269 Y N 0.715 121.043 120.300 0.047 0.000 2.145 269 Y HA -0.197 4.358 4.550 0.007 0.000 0.286 269 Y C 1.429 176.657 175.900 -1.120 0.000 1.145 269 Y CA 1.196 59.068 58.100 -0.381 0.000 1.148 269 Y CB -0.050 38.308 38.460 -0.170 0.000 0.981 269 Y HN 0.630 nan 8.280 nan 0.000 0.507 270 D N 0.722 120.722 120.400 -0.668 0.000 2.349 270 D HA 0.015 4.660 4.640 0.007 0.000 0.266 270 D C -1.929 174.177 176.300 -0.323 0.000 1.293 270 D CA -1.729 51.826 54.000 -0.742 0.000 0.926 270 D CB 1.095 41.740 40.800 -0.259 0.000 1.090 270 D HN 0.060 nan 8.370 nan 0.000 0.502 271 P HA -0.146 nan 4.420 nan 0.000 0.217 271 P C 0.529 177.845 177.300 0.026 0.000 1.148 271 P CA 1.146 64.218 63.100 -0.046 0.000 0.834 271 P CB 0.278 32.006 31.700 0.047 0.000 0.783 272 N N -1.319 117.401 118.700 0.033 0.000 2.409 272 N HA -0.044 4.701 4.740 0.007 0.000 0.179 272 N C 1.389 176.938 175.510 0.066 0.000 1.032 272 N CA 0.808 53.893 53.050 0.058 0.000 0.898 272 N CB -0.253 38.276 38.487 0.069 0.000 0.971 272 N HN 0.188 nan 8.380 nan 0.000 0.441 273 K N 0.074 120.513 120.400 0.065 0.000 2.323 273 K HA 0.107 4.431 4.320 0.007 0.000 0.197 273 K C 0.493 177.244 176.600 0.251 0.000 1.043 273 K CA -0.142 56.226 56.287 0.136 0.000 0.997 273 K CB 0.381 32.917 32.500 0.060 0.000 0.807 273 K HN 0.069 nan 8.250 nan 0.000 0.497 274 R N 2.157 122.767 120.500 0.183 0.000 2.538 274 R HA 0.029 4.374 4.340 0.007 0.000 0.282 274 R C 0.035 176.386 176.300 0.085 0.000 1.009 274 R CA -0.000 56.182 56.100 0.136 0.000 1.063 274 R CB 0.178 30.555 30.300 0.129 0.000 0.945 274 R HN 0.101 nan 8.270 nan 0.000 0.414 275 I N 3.253 123.840 120.570 0.029 0.000 2.872 275 I HA -0.095 4.079 4.170 0.007 0.000 0.291 275 I C 0.372 176.535 176.117 0.076 0.000 1.216 275 I CA 0.554 61.882 61.300 0.047 0.000 1.424 275 I CB 0.729 38.744 38.000 0.024 0.000 1.351 275 I HN 0.816 nan 8.210 nan 0.000 0.592 276 S N 5.668 121.420 115.700 0.086 0.000 2.652 276 S HA 0.448 4.922 4.470 0.007 0.000 0.270 276 S C 0.959 175.623 174.600 0.106 0.000 1.243 276 S CA -0.210 58.051 58.200 0.102 0.000 0.999 276 S CB 1.686 64.940 63.200 0.091 0.000 0.973 276 S HN 0.798 nan 8.310 nan 0.000 0.544 277 A N 1.435 124.332 122.820 0.128 0.000 1.902 277 A HA -0.073 4.251 4.320 0.007 0.000 0.217 277 A C 2.168 179.769 177.584 0.029 0.000 1.181 277 A CA 1.769 53.846 52.037 0.067 0.000 0.623 277 A CB -0.956 18.065 19.000 0.035 0.000 0.818 277 A HN 0.943 nan 8.150 nan 0.000 0.443 278 K N -0.422 120.005 120.400 0.045 0.000 2.057 278 K HA -0.078 4.246 4.320 0.007 0.000 0.207 278 K C 2.151 178.788 176.600 0.061 0.000 1.049 278 K CA 1.214 57.520 56.287 0.032 0.000 0.931 278 K CB -0.311 32.213 32.500 0.040 0.000 0.714 278 K HN 0.381 nan 8.250 nan 0.000 0.440 279 A N 0.881 123.751 122.820 0.083 0.000 1.898 279 A HA -0.079 4.245 4.320 0.007 0.000 0.216 279 A C 2.299 179.979 177.584 0.160 0.000 1.181 279 A CA 1.752 53.854 52.037 0.108 0.000 0.620 279 A CB -0.790 18.269 19.000 0.099 0.000 0.819 279 A HN 0.455 nan 8.150 nan 0.000 0.442 280 A N -0.150 122.766 122.820 0.160 0.000 1.978 280 A HA -0.067 4.257 4.320 0.007 0.000 0.220 280 A C 2.080 179.889 177.584 0.374 0.000 1.170 280 A CA 1.477 53.662 52.037 0.246 0.000 0.636 280 A CB -0.631 18.475 19.000 0.176 0.000 0.810 280 A HN 0.491 nan 8.150 nan 0.000 0.448 281 L N -1.129 120.206 121.223 0.186 0.000 2.191 281 L HA -0.157 4.187 4.340 0.007 0.000 0.212 281 L C 2.588 179.689 176.870 0.385 0.000 1.103 281 L CA 0.899 55.832 54.840 0.155 0.000 0.769 281 L CB -0.310 41.697 42.059 -0.086 0.000 0.908 281 L HN 0.432 nan 8.230 nan 0.000 0.438 282 A N -2.336 120.668 122.820 0.307 0.000 2.307 282 A HA -0.017 4.307 4.320 0.007 0.000 0.218 282 A C 0.812 178.565 177.584 0.280 0.000 1.228 282 A CA -0.202 51.991 52.037 0.259 0.000 0.857 282 A CB -0.584 18.511 19.000 0.158 0.000 0.897 282 A HN 0.288 nan 8.150 nan 0.000 0.495 283 H N 0.685 119.940 119.070 0.309 0.000 2.732 283 H HA 0.120 4.681 4.556 0.007 0.000 0.351 283 H C -1.801 173.635 175.328 0.180 0.000 1.090 283 H CA -1.256 54.921 56.048 0.216 0.000 1.431 283 H CB 1.215 31.095 29.762 0.197 0.000 1.447 283 H HN -0.003 nan 8.280 nan 0.000 0.582 284 P HA -0.197 nan 4.420 nan 0.000 0.218 284 P C 1.376 178.769 177.300 0.155 0.000 1.146 284 P CA 0.980 64.084 63.100 0.005 0.000 0.820 284 P CB -0.185 31.442 31.700 -0.121 0.000 0.778 285 F N -0.597 119.451 119.950 0.164 0.000 2.192 285 F HA -0.155 4.376 4.527 0.007 0.000 0.301 285 F C 1.310 176.912 175.800 -0.329 0.000 1.079 285 F CA 1.349 59.250 58.000 -0.165 0.000 1.303 285 F CB -0.643 38.080 39.000 -0.462 0.000 1.024 285 F HN -0.168 nan 8.300 nan 0.000 0.494 286 F N -0.172 119.809 119.950 0.051 0.000 2.664 286 F HA 0.147 4.678 4.527 0.007 0.000 0.301 286 F C 1.981 177.660 175.800 -0.203 0.000 1.126 286 F CA -0.114 57.774 58.000 -0.187 0.000 1.373 286 F CB -0.985 37.971 39.000 -0.073 0.000 1.042 286 F HN -0.054 nan 8.300 nan 0.000 0.535 287 Q N 1.386 121.178 119.800 -0.014 0.000 2.061 287 Q HA -0.192 4.152 4.340 0.007 0.000 0.204 287 Q C 1.139 177.091 176.000 -0.080 0.000 0.984 287 Q CA 1.987 57.773 55.803 -0.028 0.000 0.846 287 Q CB -0.230 28.493 28.738 -0.025 0.000 0.902 287 Q HN 0.413 nan 8.270 nan 0.000 0.421 288 D N -0.867 119.458 120.400 -0.125 0.000 2.895 288 D HA 0.063 4.707 4.640 0.007 0.000 0.258 288 D C -0.368 175.827 176.300 -0.175 0.000 1.311 288 D CA -0.306 53.614 54.000 -0.133 0.000 0.843 288 D CB -0.355 40.375 40.800 -0.117 0.000 1.055 288 D HN 0.064 nan 8.370 nan 0.000 0.486 289 V N 1.340 121.124 119.914 -0.216 0.000 2.614 289 V HA 0.447 4.572 4.120 0.007 0.000 0.291 289 V C 0.297 176.258 176.094 -0.220 0.000 1.049 289 V CA 0.482 62.626 62.300 -0.260 0.000 1.038 289 V CB 1.014 32.558 31.823 -0.465 0.000 0.980 289 V HN 0.614 nan 8.190 nan 0.000 0.481 290 T N 3.105 117.561 114.554 -0.163 0.000 2.742 290 T HA 0.492 4.846 4.350 0.007 0.000 0.282 290 T C -0.535 174.114 174.700 -0.085 0.000 1.025 290 T CA -0.853 61.179 62.100 -0.113 0.000 1.020 290 T CB 1.643 70.458 68.868 -0.088 0.000 1.317 290 T HN 0.624 nan 8.240 nan 0.000 0.538 291 K N 1.789 122.155 120.400 -0.058 0.000 2.606 291 K HA 0.422 4.746 4.320 0.007 0.000 0.196 291 K C -2.595 173.976 176.600 -0.048 0.000 1.048 291 K CA -1.756 54.508 56.287 -0.037 0.000 1.017 291 K CB 0.186 32.681 32.500 -0.008 0.000 1.413 291 K HN 0.399 nan 8.250 nan 0.000 0.568 292 P HA -0.004 nan 4.420 nan 0.000 0.270 292 P C -0.863 176.396 177.300 -0.067 0.000 1.223 292 P CA -0.527 62.532 63.100 -0.068 0.000 0.785 292 P CB 0.843 32.494 31.700 -0.081 0.000 0.923 293 V N 4.238 124.123 119.914 -0.048 0.000 2.439 293 V HA 0.309 4.433 4.120 0.007 0.000 0.282 293 V C -1.690 174.386 176.094 -0.030 0.000 1.039 293 V CA -1.394 60.880 62.300 -0.042 0.000 0.913 293 V CB 0.975 32.771 31.823 -0.045 0.000 0.983 293 V HN 0.662 nan 8.190 nan 0.000 0.460 294 P HA 0.187 nan 4.420 nan 0.000 0.274 294 P C -0.902 176.446 177.300 0.080 0.000 1.231 294 P CA -0.280 62.813 63.100 -0.012 0.000 0.790 294 P CB 0.684 32.248 31.700 -0.227 0.000 0.951 295 H N 2.411 121.548 119.070 0.112 0.000 2.690 295 H HA 0.453 5.012 4.556 0.006 0.000 0.280 295 H C -0.416 175.019 175.328 0.178 0.000 1.138 295 H CA -0.860 55.255 56.048 0.112 0.000 1.241 295 H CB -0.138 29.689 29.762 0.107 0.000 1.394 295 H HN 0.220 nan 8.280 nan 0.000 0.489 296 L N 1.986 123.398 121.223 0.315 0.000 2.333 296 L HA 0.580 4.924 4.340 0.007 0.000 0.269 296 L C -0.375 176.608 176.870 0.188 0.000 1.010 296 L CA -1.241 53.743 54.840 0.240 0.000 0.818 296 L CB 1.900 44.030 42.059 0.118 0.000 1.306 296 L HN 0.376 nan 8.230 nan 0.000 0.430 297 R N 2.175 122.766 120.500 0.152 0.000 2.255 297 R HA 0.742 5.086 4.340 0.007 0.000 0.326 297 R C -1.338 175.029 176.300 0.112 0.000 0.986 297 R CA -0.459 55.707 56.100 0.111 0.000 0.847 297 R CB 0.757 31.104 30.300 0.078 0.000 1.111 297 R HN 0.836 nan 8.270 nan 0.000 0.452 298 L N 0.000 121.285 121.223 0.103 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.925 54.840 0.141 0.000 0.813 298 L CB 0.000 42.141 42.059 0.137 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502