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 1y1m_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLKIVTIHQE PFVYVKPTMS DGTcKEEFTV NGDPVKKVIc TGPXXXXXXX DATA SEQUENCE XXXTVPQccY GFCIDLLIKL ARTMNFTYEV HLVADGKFGT QERVNNSNKK DATA SEQUENCE EWNGMMGELL SGQADMIVAP LTINNERAQY IEFSKPFKYQ GLTILVKKGT DATA SEQUENCE RITGINDPRL RNPSDKFIYA TVKQSSVDIY FRRQVELSTM YRHMEKHNYE DATA SEQUENCE SAAEAIQAVR DNKLHAFIWD SAVLEFEASQ KCDLVTTGEL FFRSGFGIGM DATA SEQUENCE RKDSPWKQNV SLSILKSHEN GFMEDLDKTW V 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.006 0.000 0.893 5 R CA 0.000 56.119 56.100 0.032 0.000 0.921 5 R CB 0.000 30.309 30.300 0.014 0.000 0.687 6 L N 3.776 124.963 121.223 -0.060 0.000 2.453 6 L HA 0.233 4.314 4.340 -0.432 0.000 0.272 6 L C 0.300 177.140 176.870 -0.051 0.000 1.182 6 L CA 0.258 54.985 54.840 -0.188 0.000 0.858 6 L CB 0.533 42.224 42.059 -0.613 0.000 1.120 6 L HN 0.406 nan 8.230 nan 0.000 0.474 7 K N 4.250 124.630 120.400 -0.032 0.000 2.284 7 K HA 0.411 4.472 4.320 -0.432 0.000 0.287 7 K C -0.648 175.957 176.600 0.010 0.000 1.081 7 K CA -0.449 55.870 56.287 0.054 0.000 0.910 7 K CB 0.960 33.516 32.500 0.094 0.000 1.088 7 K HN 0.351 nan 8.250 nan 0.000 0.478 8 I N 3.643 124.222 120.570 0.015 0.000 2.336 8 I HA 0.219 4.130 4.170 -0.432 0.000 0.292 8 I C 0.054 176.040 176.117 -0.218 0.000 0.991 8 I CA -0.745 60.498 61.300 -0.096 0.000 1.227 8 I CB 1.274 39.218 38.000 -0.093 0.000 1.366 8 I HN 0.258 nan 8.210 nan 0.000 0.466 9 V N 6.555 126.285 119.914 -0.306 0.000 2.513 9 V HA 0.722 4.583 4.120 -0.432 0.000 0.299 9 V C -0.119 175.774 176.094 -0.335 0.000 1.035 9 V CA 0.148 62.128 62.300 -0.533 0.000 0.889 9 V CB 2.092 33.635 31.823 -0.467 0.000 0.988 9 V HN 1.004 nan 8.190 nan 0.000 0.440 10 T N 5.681 120.038 114.554 -0.327 0.000 2.654 10 T HA 0.672 4.763 4.350 -0.432 0.000 0.289 10 T C -1.444 173.100 174.700 -0.260 0.000 1.062 10 T CA -0.330 61.619 62.100 -0.252 0.000 1.041 10 T CB 1.488 70.244 68.868 -0.186 0.000 1.417 10 T HN 0.794 nan 8.240 nan 0.000 0.510 11 I N 0.278 120.697 120.570 -0.252 0.000 3.004 11 I HA 0.397 4.308 4.170 -0.432 0.000 0.305 11 I C -0.755 175.300 176.117 -0.103 0.000 1.312 11 I CA -0.981 60.173 61.300 -0.244 0.000 0.992 11 I CB 2.215 39.902 38.000 -0.521 0.000 1.282 11 I HN 0.867 nan 8.210 nan 0.000 0.449 12 H N 5.344 124.326 119.070 -0.147 0.000 2.899 12 H HA 0.214 4.523 4.556 -0.413 0.000 0.303 12 H C -1.021 174.274 175.328 -0.056 0.000 1.042 12 H CA 0.098 56.084 56.048 -0.102 0.000 1.479 12 H CB 0.734 30.458 29.762 -0.065 0.000 1.493 12 H HN 0.501 nan 8.280 nan 0.000 0.534 13 Q N 4.657 124.413 119.800 -0.073 0.000 3.429 13 Q HA 0.112 4.193 4.340 -0.432 0.000 0.190 13 Q C -1.505 174.421 176.000 -0.123 0.000 0.807 13 Q CA -0.438 55.303 55.803 -0.104 0.000 0.854 13 Q CB 0.591 29.376 28.738 0.078 0.000 1.481 13 Q HN 0.765 nan 8.270 nan 0.000 0.463 14 E N 3.790 123.792 120.200 -0.329 0.000 2.415 14 E HA 0.076 4.167 4.350 -0.432 0.000 0.262 14 E C -1.710 174.586 176.600 -0.506 0.000 1.038 14 E CA -1.237 54.780 56.400 -0.639 0.000 0.921 14 E CB 0.757 30.024 29.700 -0.723 0.000 0.950 14 E HN 0.405 nan 8.360 nan 0.000 0.438 15 P HA 0.034 nan 4.420 nan 0.000 0.261 15 P C 0.133 177.070 177.300 -0.605 0.000 1.352 15 P CA 0.334 62.883 63.100 -0.918 0.000 0.891 15 P CB 0.178 31.260 31.700 -1.031 0.000 1.383 16 F N 0.213 119.950 119.950 -0.356 0.000 2.187 16 F HA 0.002 4.384 4.527 -0.243 0.000 0.295 16 F C 1.256 176.892 175.800 -0.273 0.000 1.091 16 F CA 1.046 58.894 58.000 -0.253 0.000 1.308 16 F CB -0.080 38.810 39.000 -0.182 0.000 1.030 16 F HN -0.298 nan 8.300 nan 0.000 0.487 17 V N -0.263 119.598 119.914 -0.090 0.000 2.509 17 V HA 0.235 4.096 4.120 -0.432 0.000 0.289 17 V C -1.290 174.723 176.094 -0.135 0.000 1.026 17 V CA -1.126 61.105 62.300 -0.115 0.000 0.872 17 V CB 0.865 32.649 31.823 -0.065 0.000 1.017 17 V HN -0.085 nan 8.190 nan 0.000 0.436 18 Y N 2.986 123.037 120.300 -0.416 0.000 2.320 18 Y HA 0.687 4.993 4.550 -0.406 0.000 0.324 18 Y C 0.273 175.855 175.900 -0.529 0.000 1.190 18 Y CA -0.678 57.127 58.100 -0.492 0.000 1.215 18 Y CB 1.891 39.712 38.460 -1.065 0.000 1.221 18 Y HN 0.375 nan 8.280 nan 0.000 0.486 19 V N 4.361 124.068 119.914 -0.346 0.000 2.525 19 V HA 0.485 4.346 4.120 -0.432 0.000 0.299 19 V C -0.544 175.442 176.094 -0.179 0.000 1.034 19 V CA -1.100 61.019 62.300 -0.302 0.000 0.863 19 V CB 1.396 32.969 31.823 -0.417 0.000 0.999 19 V HN 0.611 nan 8.190 nan 0.000 0.423 20 K N 4.180 124.561 120.400 -0.032 0.000 2.482 20 K HA 0.657 4.718 4.320 -0.432 0.000 0.257 20 K C -3.005 173.622 176.600 0.044 0.000 0.969 20 K CA -2.224 54.091 56.287 0.047 0.000 0.842 20 K CB 2.643 35.245 32.500 0.171 0.000 1.359 20 K HN 0.246 nan 8.250 nan 0.000 0.441 21 P HA 0.093 nan 4.420 nan 0.000 0.274 21 P C -0.271 177.054 177.300 0.040 0.000 1.231 21 P CA -0.154 62.965 63.100 0.032 0.000 0.790 21 P CB 0.361 32.078 31.700 0.028 0.000 0.951 22 T N -0.459 114.113 114.554 0.030 0.000 2.849 22 T HA 0.433 4.524 4.350 -0.432 0.000 0.284 22 T C 0.731 175.444 174.700 0.022 0.000 1.004 22 T CA -0.698 61.419 62.100 0.027 0.000 1.021 22 T CB 0.188 69.068 68.868 0.020 0.000 1.013 22 T HN 0.167 nan 8.240 nan 0.000 0.527 23 M N 1.422 121.033 119.600 0.017 0.000 2.036 23 M HA 0.161 4.382 4.480 -0.432 0.000 0.276 23 M C 2.241 178.548 176.300 0.012 0.000 1.262 23 M CA -0.328 54.981 55.300 0.014 0.000 1.097 23 M CB 0.440 33.046 32.600 0.010 0.000 1.386 23 M HN 1.005 nan 8.290 nan 0.000 0.482 24 S N 0.056 115.762 115.700 0.011 0.000 2.419 24 S HA -0.180 4.031 4.470 -0.432 0.000 0.235 24 S C 0.990 175.594 174.600 0.007 0.000 1.019 24 S CA 1.672 59.878 58.200 0.009 0.000 0.982 24 S CB -0.664 62.541 63.200 0.009 0.000 0.789 24 S HN 0.828 nan 8.310 nan 0.000 0.490 25 D N 0.298 120.702 120.400 0.006 0.000 2.340 25 D HA 0.252 4.633 4.640 -0.432 0.000 0.220 25 D C 1.385 177.687 176.300 0.003 0.000 1.039 25 D CA 0.565 54.567 54.000 0.004 0.000 0.866 25 D CB -0.642 40.160 40.800 0.002 0.000 0.913 25 D HN 0.621 nan 8.370 nan 0.000 0.523 26 G N 0.096 108.899 108.800 0.005 0.000 2.176 26 G HA2 -0.270 3.431 3.960 -0.432 0.000 0.253 26 G HA3 -0.270 3.431 3.960 -0.432 0.000 0.253 26 G C 0.499 175.402 174.900 0.005 0.000 0.979 26 G CA 0.676 45.779 45.100 0.005 0.000 0.641 26 G HN 0.806 nan 8.290 nan 0.000 0.530 27 T N -2.381 112.175 114.554 0.003 0.000 2.923 27 T HA 0.621 4.712 4.350 -0.432 0.000 0.281 27 T C 0.425 175.127 174.700 0.003 0.000 0.995 27 T CA -0.182 61.918 62.100 0.000 0.000 0.985 27 T CB 2.068 70.933 68.868 -0.006 0.000 1.114 27 T HN 0.618 nan 8.240 nan 0.000 0.548 28 c N 1.803 120.402 118.600 -0.003 0.000 2.319 28 c HA 0.552 4.863 4.570 -0.432 0.000 0.335 28 c C 0.672 174.742 174.090 -0.032 0.000 1.274 28 c CA -0.876 55.452 56.329 -0.002 0.000 1.806 28 c CB 0.049 42.564 42.510 0.008 0.000 2.329 28 c HN 1.046 nan 8.230 nan 0.000 0.524 29 K N 2.714 123.096 120.400 -0.030 0.000 2.511 29 K HA -0.057 4.004 4.320 -0.432 0.000 0.280 29 K C 0.433 176.969 176.600 -0.106 0.000 1.008 29 K CA 0.511 56.770 56.287 -0.047 0.000 1.050 29 K CB 0.422 32.905 32.500 -0.028 0.000 0.889 29 K HN 0.836 nan 8.250 nan 0.000 0.484 30 E N 4.443 124.581 120.200 -0.103 0.000 2.265 30 E HA -0.020 4.071 4.350 -0.432 0.000 0.272 30 E C -0.939 175.509 176.600 -0.252 0.000 1.067 30 E CA 0.174 56.455 56.400 -0.199 0.000 0.900 30 E CB 0.515 30.146 29.700 -0.116 0.000 1.017 30 E HN 0.493 nan 8.360 nan 0.000 0.431 31 E N 3.146 123.079 120.200 -0.445 0.000 2.359 31 E HA 0.466 4.557 4.350 -0.432 0.000 0.266 31 E C -1.125 175.075 176.600 -0.667 0.000 0.920 31 E CA -0.860 55.323 56.400 -0.361 0.000 0.788 31 E CB 1.384 30.927 29.700 -0.262 0.000 1.279 31 E HN 0.313 nan 8.360 nan 0.000 0.438 32 F N -0.072 119.808 119.950 -0.117 0.000 2.603 32 F HA 0.304 4.572 4.527 -0.431 0.000 0.317 32 F C 0.757 176.475 175.800 -0.136 0.000 1.066 32 F CA -0.881 57.049 58.000 -0.117 0.000 0.941 32 F CB 1.669 40.617 39.000 -0.086 0.000 1.291 32 F HN 0.362 nan 8.300 nan 0.000 0.472 33 T N -1.899 112.671 114.554 0.027 0.000 2.754 33 T HA 0.263 4.354 4.350 -0.432 0.000 0.286 33 T C 1.269 175.956 174.700 -0.022 0.000 0.997 33 T CA -0.148 61.907 62.100 -0.076 0.000 0.982 33 T CB 0.917 69.692 68.868 -0.155 0.000 1.027 33 T HN 0.671 nan 8.240 nan 0.000 0.529 34 V N -0.304 119.580 119.914 -0.050 0.000 2.867 34 V HA -0.097 3.764 4.120 -0.432 0.000 0.260 34 V C 1.400 177.474 176.094 -0.034 0.000 1.099 34 V CA 1.567 63.848 62.300 -0.031 0.000 1.122 34 V CB -1.856 29.949 31.823 -0.030 0.000 0.708 34 V HN 0.963 nan 8.190 nan 0.000 0.490 35 N N 0.201 118.876 118.700 -0.042 0.000 2.238 35 N HA 0.428 4.909 4.740 -0.432 0.000 0.222 35 N C 1.220 176.710 175.510 -0.033 0.000 1.133 35 N CA 0.483 53.508 53.050 -0.041 0.000 0.854 35 N CB 0.688 39.146 38.487 -0.048 0.000 1.041 35 N HN 0.630 nan 8.380 nan 0.000 0.510 36 G N -0.208 108.583 108.800 -0.015 0.000 2.179 36 G HA2 -0.319 3.382 3.960 -0.432 0.000 0.260 36 G HA3 -0.319 3.382 3.960 -0.432 0.000 0.260 36 G C -0.489 174.480 174.900 0.115 0.000 0.977 36 G CA 0.199 45.290 45.100 -0.014 0.000 0.641 36 G HN 0.613 nan 8.290 nan 0.000 0.533 37 D N 1.240 121.695 120.400 0.092 0.000 2.304 37 D HA 0.524 4.905 4.640 -0.432 0.000 0.250 37 D C -1.959 174.412 176.300 0.118 0.000 1.107 37 D CA -1.479 52.572 54.000 0.084 0.000 0.885 37 D CB 1.104 41.889 40.800 -0.024 0.000 1.192 37 D HN 0.121 nan 8.370 nan 0.000 0.436 38 P HA 0.034 nan 4.420 nan 0.000 0.268 38 P C -0.853 176.316 177.300 -0.219 0.000 1.204 38 P CA -0.304 62.672 63.100 -0.207 0.000 0.768 38 P CB 0.787 32.394 31.700 -0.154 0.000 0.842 39 V N 5.012 124.728 119.914 -0.331 0.000 2.408 39 V HA 0.114 3.975 4.120 -0.432 0.000 0.267 39 V C 0.709 176.705 176.094 -0.163 0.000 1.047 39 V CA -0.216 61.946 62.300 -0.231 0.000 0.937 39 V CB 0.174 31.798 31.823 -0.333 0.000 0.999 39 V HN 0.444 nan 8.190 nan 0.000 0.472 40 K N 5.202 125.588 120.400 -0.023 0.000 2.322 40 K HA 0.469 4.530 4.320 -0.432 0.000 0.283 40 K C -0.417 176.218 176.600 0.058 0.000 1.042 40 K CA -0.229 56.065 56.287 0.012 0.000 0.958 40 K CB 0.818 33.354 32.500 0.060 0.000 0.984 40 K HN 0.580 nan 8.250 nan 0.000 0.473 41 K N 1.218 121.638 120.400 0.034 0.000 2.426 41 K HA 0.461 4.522 4.320 -0.432 0.000 0.251 41 K C -1.016 175.637 176.600 0.089 0.000 0.941 41 K CA -1.001 55.343 56.287 0.094 0.000 0.808 41 K CB 2.229 34.760 32.500 0.051 0.000 1.265 41 K HN 0.387 nan 8.250 nan 0.000 0.432 42 V N -1.062 118.923 119.914 0.118 0.000 2.914 42 V HA 0.556 4.417 4.120 -0.432 0.000 0.314 42 V C -0.390 175.758 176.094 0.090 0.000 1.084 42 V CA -1.134 61.231 62.300 0.108 0.000 0.963 42 V CB 1.576 33.503 31.823 0.172 0.000 1.025 42 V HN 0.576 nan 8.190 nan 0.000 0.432 43 I N 3.431 124.039 120.570 0.064 0.000 2.441 43 I HA 0.400 4.311 4.170 -0.432 0.000 0.287 43 I C 0.331 176.483 176.117 0.059 0.000 1.049 43 I CA 0.236 61.566 61.300 0.049 0.000 1.381 43 I CB 0.768 38.784 38.000 0.026 0.000 1.409 43 I HN 1.086 nan 8.210 nan 0.000 0.523 44 c N 3.454 122.084 118.600 0.050 0.000 2.397 44 c HA 0.702 5.013 4.570 -0.432 0.000 0.325 44 c C 0.537 174.655 174.090 0.047 0.000 1.201 44 c CA -0.787 55.573 56.329 0.052 0.000 1.377 44 c CB 0.205 42.731 42.510 0.027 0.000 2.038 44 c HN 0.859 nan 8.230 nan 0.000 0.457 45 T N 1.149 115.745 114.554 0.069 0.000 2.882 45 T HA 0.851 4.942 4.350 -0.432 0.000 0.287 45 T C 0.426 175.171 174.700 0.074 0.000 1.014 45 T CA 0.492 62.626 62.100 0.057 0.000 1.049 45 T CB 1.387 70.281 68.868 0.045 0.000 1.001 45 T HN 2.325 nan 8.240 nan 0.000 0.525 46 G N 1.034 109.862 108.800 0.046 0.000 2.327 46 G HA2 0.464 4.165 3.960 -0.432 0.000 0.291 46 G HA3 0.464 4.165 3.960 -0.432 0.000 0.291 46 G C -3.235 171.680 174.900 0.025 0.000 1.290 46 G CA -1.083 44.045 45.100 0.048 0.000 0.857 46 G HN 0.698 nan 8.290 nan 0.000 0.520 59 V N -0.755 119.164 119.914 0.007 0.000 3.114 59 V HA 0.964 4.825 4.120 -0.432 0.000 0.308 59 V C -3.237 172.864 176.094 0.011 0.000 1.168 59 V CA -2.977 59.328 62.300 0.007 0.000 1.015 59 V CB 1.852 33.679 31.823 0.007 0.000 1.050 59 V HN 0.706 nan 8.190 nan 0.000 0.433 60 P HA 0.407 nan 4.420 nan 0.000 0.271 60 P C -0.862 176.448 177.300 0.017 0.000 1.220 60 P CA 0.254 63.363 63.100 0.016 0.000 0.768 60 P CB 0.408 32.116 31.700 0.012 0.000 0.848 61 Q N 1.019 120.831 119.800 0.020 0.000 2.587 61 Q HA 0.588 4.669 4.340 -0.432 0.000 0.293 61 Q C -1.088 174.933 176.000 0.035 0.000 1.083 61 Q CA -0.827 54.987 55.803 0.019 0.000 0.792 61 Q CB 1.702 30.440 28.738 0.000 0.000 1.484 61 Q HN 0.353 nan 8.270 nan 0.000 0.446 62 c N 0.907 119.538 118.600 0.052 0.000 2.295 62 c HA 0.628 4.939 4.570 -0.432 0.000 0.331 62 c C -0.205 173.947 174.090 0.103 0.000 1.280 62 c CA -0.590 55.800 56.329 0.103 0.000 1.746 62 c CB -0.247 42.353 42.510 0.150 0.000 2.328 62 c HN 0.661 nan 8.230 nan 0.000 0.521 63 c N 3.601 122.267 118.600 0.110 0.000 2.507 63 c HA 0.923 5.234 4.570 -0.432 0.000 0.319 63 c C -0.633 173.547 174.090 0.149 0.000 1.208 63 c CA -0.401 55.945 56.329 0.029 0.000 1.619 63 c CB 0.315 42.823 42.510 -0.005 0.000 2.230 63 c HN 0.940 nan 8.230 nan 0.000 0.492 64 Y N 0.401 120.710 120.300 0.013 0.000 2.713 64 Y HA 0.897 5.194 4.550 -0.421 0.000 0.335 64 Y C -0.149 175.626 175.900 -0.209 0.000 1.222 64 Y CA -0.189 57.884 58.100 -0.046 0.000 1.061 64 Y CB 0.830 39.305 38.460 0.025 0.000 1.314 64 Y HN 1.284 nan 8.280 nan 0.000 0.453 65 G N 0.214 108.724 108.800 -0.484 0.000 2.346 65 G HA2 0.031 3.732 3.960 -0.432 0.000 0.294 65 G HA3 0.031 3.732 3.960 -0.432 0.000 0.294 65 G C -0.631 173.438 174.900 -1.386 0.000 1.294 65 G CA -0.355 43.853 45.100 -1.487 0.000 0.962 65 G HN 1.130 nan 8.290 nan 0.000 0.508 66 F N 0.456 119.448 119.950 -1.597 0.000 2.063 66 F HA -0.128 4.176 4.527 -0.371 0.000 0.298 66 F C 2.838 178.436 175.800 -0.337 0.000 1.109 66 F CA 3.021 60.535 58.000 -0.811 0.000 1.212 66 F CB -0.585 38.064 39.000 -0.585 0.000 0.973 66 F HN 0.461 nan 8.300 nan 0.000 0.480 67 C N 0.152 119.533 119.300 0.136 0.000 2.435 67 C HA -0.109 4.092 4.460 -0.432 0.000 0.279 67 C C 2.772 177.689 174.990 -0.121 0.000 1.321 67 C CA 0.388 59.412 59.018 0.010 0.000 1.752 67 C CB -1.227 26.508 27.740 -0.009 0.000 1.959 67 C HN 0.465 nan 8.230 nan 0.000 0.500 68 I N 1.062 121.551 120.570 -0.135 0.000 2.286 68 I HA -0.087 3.824 4.170 -0.432 0.000 0.245 68 I C 2.103 178.179 176.117 -0.068 0.000 1.104 68 I CA 1.614 62.854 61.300 -0.099 0.000 1.397 68 I CB -1.515 36.458 38.000 -0.046 0.000 1.072 68 I HN 0.270 nan 8.210 nan 0.000 0.417 69 D N 0.786 121.153 120.400 -0.054 0.000 2.144 69 D HA -0.167 4.214 4.640 -0.432 0.000 0.199 69 D C 2.163 178.471 176.300 0.013 0.000 0.984 69 D CA 0.902 54.920 54.000 0.030 0.000 0.834 69 D CB -0.195 40.660 40.800 0.092 0.000 0.955 69 D HN 0.157 nan 8.370 nan 0.000 0.465 70 L N 0.414 121.589 121.223 -0.079 0.000 2.056 70 L HA -0.076 4.005 4.340 -0.432 0.000 0.207 70 L C 2.055 178.856 176.870 -0.114 0.000 1.078 70 L CA 1.258 56.060 54.840 -0.064 0.000 0.749 70 L CB -0.721 41.234 42.059 -0.173 0.000 0.901 70 L HN 0.037 nan 8.230 nan 0.000 0.433 71 L N -0.421 120.701 121.223 -0.168 0.000 2.046 71 L HA -0.191 3.890 4.340 -0.432 0.000 0.208 71 L C 2.348 179.049 176.870 -0.281 0.000 1.077 71 L CA 1.890 56.583 54.840 -0.245 0.000 0.747 71 L CB -0.607 41.254 42.059 -0.332 0.000 0.896 71 L HN 0.313 nan 8.230 nan 0.000 0.432 72 I N -0.418 120.047 120.570 -0.176 0.000 2.226 72 I HA -0.304 3.607 4.170 -0.432 0.000 0.245 72 I C 2.501 178.535 176.117 -0.138 0.000 1.100 72 I CA 1.551 62.789 61.300 -0.104 0.000 1.374 72 I CB -0.359 37.642 38.000 0.001 0.000 1.057 72 I HN 0.292 nan 8.210 nan 0.000 0.413 73 K N 1.578 121.906 120.400 -0.121 0.000 2.057 73 K HA -0.127 3.934 4.320 -0.432 0.000 0.207 73 K C 1.935 178.382 176.600 -0.255 0.000 1.049 73 K CA 1.622 57.790 56.287 -0.197 0.000 0.931 73 K CB -0.424 31.910 32.500 -0.277 0.000 0.714 73 K HN 0.224 nan 8.250 nan 0.000 0.440 74 L N 0.039 121.121 121.223 -0.236 0.000 2.056 74 L HA -0.102 3.979 4.340 -0.432 0.000 0.207 74 L C 2.507 179.082 176.870 -0.491 0.000 1.078 74 L CA 1.277 55.987 54.840 -0.216 0.000 0.749 74 L CB -0.665 41.362 42.059 -0.053 0.000 0.901 74 L HN 0.303 nan 8.230 nan 0.000 0.433 75 A N 0.129 122.468 122.820 -0.802 0.000 1.933 75 A HA -0.256 3.805 4.320 -0.432 0.000 0.218 75 A C 2.340 179.499 177.584 -0.709 0.000 1.175 75 A CA 1.942 53.118 52.037 -1.436 0.000 0.628 75 A CB -0.468 18.074 19.000 -0.763 0.000 0.814 75 A HN 0.310 nan 8.150 nan 0.000 0.444 76 R N -0.522 119.748 120.500 -0.384 0.000 2.062 76 R HA -0.063 4.018 4.340 -0.432 0.000 0.231 76 R C 2.132 178.311 176.300 -0.201 0.000 1.136 76 R CA 2.416 58.379 56.100 -0.228 0.000 0.948 76 R CB -1.174 29.030 30.300 -0.159 0.000 0.845 76 R HN 0.395 nan 8.270 nan 0.000 0.430 77 T N 0.412 114.842 114.554 -0.207 0.000 2.788 77 T HA -0.086 4.005 4.350 -0.432 0.000 0.268 77 T C 1.366 176.010 174.700 -0.092 0.000 1.044 77 T CA 1.683 63.698 62.100 -0.141 0.000 1.139 77 T CB -0.080 68.701 68.868 -0.145 0.000 0.867 77 T HN 0.243 nan 8.240 nan 0.000 0.454 78 M N 0.613 120.139 119.600 -0.123 0.000 2.383 78 M HA 0.253 4.474 4.480 -0.432 0.000 0.247 78 M C 0.425 176.752 176.300 0.045 0.000 1.117 78 M CA -0.082 55.232 55.300 0.024 0.000 0.995 78 M CB -0.090 32.638 32.600 0.212 0.000 1.480 78 M HN 0.229 nan 8.290 nan 0.000 0.485 79 N N 1.965 120.616 118.700 -0.081 0.000 2.714 79 N HA -0.198 4.283 4.740 -0.432 0.000 0.253 79 N C -1.363 174.192 175.510 0.074 0.000 1.024 79 N CA 0.060 53.094 53.050 -0.027 0.000 0.726 79 N CB -0.502 38.002 38.487 0.027 0.000 0.908 79 N HN 0.405 nan 8.380 nan 0.000 0.542 80 F N -0.903 119.050 119.950 0.006 0.000 2.588 80 F HA 0.731 4.996 4.527 -0.435 0.000 0.314 80 F C 0.110 175.935 175.800 0.043 0.000 1.069 80 F CA -0.669 57.331 58.000 -0.001 0.000 0.931 80 F CB 0.858 39.811 39.000 -0.079 0.000 1.260 80 F HN -0.043 nan 8.300 nan 0.000 0.465 81 T N 0.094 114.857 114.554 0.349 0.000 2.944 81 T HA 0.807 4.898 4.350 -0.432 0.000 0.284 81 T C -1.152 173.732 174.700 0.306 0.000 1.010 81 T CA -0.481 61.727 62.100 0.179 0.000 1.025 81 T CB 1.835 70.707 68.868 0.007 0.000 1.079 81 T HN 1.090 nan 8.240 nan 0.000 0.516 82 Y N -1.859 118.510 120.300 0.114 0.000 2.725 82 Y HA 0.718 5.012 4.550 -0.427 0.000 0.333 82 Y C -1.495 174.425 175.900 0.033 0.000 1.242 82 Y CA -1.412 56.728 58.100 0.066 0.000 1.059 82 Y CB 1.109 39.641 38.460 0.120 0.000 1.306 82 Y HN 0.921 nan 8.280 nan 0.000 0.454 83 E N 0.851 121.153 120.200 0.170 0.000 2.275 83 E HA 0.659 4.750 4.350 -0.432 0.000 0.270 83 E C -1.936 174.792 176.600 0.215 0.000 0.882 83 E CA -1.188 55.280 56.400 0.112 0.000 0.758 83 E CB 2.816 32.545 29.700 0.048 0.000 1.195 83 E HN 0.491 nan 8.360 nan 0.000 0.419 84 V N 3.629 123.667 119.914 0.206 0.000 2.472 84 V HA 0.404 4.265 4.120 -0.432 0.000 0.290 84 V C -0.062 176.112 176.094 0.133 0.000 1.037 84 V CA -0.494 61.888 62.300 0.137 0.000 0.908 84 V CB 1.088 32.978 31.823 0.111 0.000 0.985 84 V HN 0.811 nan 8.190 nan 0.000 0.454 85 H N 3.581 122.654 119.070 0.005 0.000 2.895 85 H HA 0.620 4.921 4.556 -0.425 0.000 0.373 85 H C -1.579 173.730 175.328 -0.031 0.000 1.174 85 H CA -1.182 54.860 56.048 -0.010 0.000 1.144 85 H CB 1.675 31.431 29.762 -0.010 0.000 1.793 85 H HN 0.453 nan 8.280 nan 0.000 0.551 86 L N 2.276 123.509 121.223 0.017 0.000 2.349 86 L HA 0.146 4.227 4.340 -0.432 0.000 0.275 86 L C 1.010 177.883 176.870 0.005 0.000 1.115 86 L CA -1.011 53.794 54.840 -0.058 0.000 0.820 86 L CB 1.473 43.519 42.059 -0.021 0.000 1.135 86 L HN 0.413 nan 8.230 nan 0.000 0.445 87 V N 4.190 124.050 119.914 -0.090 0.000 2.681 87 V HA -0.111 3.750 4.120 -0.432 0.000 0.306 87 V C 1.434 177.550 176.094 0.037 0.000 1.077 87 V CA 0.831 63.114 62.300 -0.028 0.000 1.224 87 V CB 0.992 32.753 31.823 -0.104 0.000 0.879 87 V HN 1.027 nan 8.190 nan 0.000 0.494 88 A N 4.970 127.838 122.820 0.081 0.000 1.908 88 A HA -0.160 3.901 4.320 -0.432 0.000 0.218 88 A C 1.593 179.199 177.584 0.037 0.000 1.181 88 A CA 1.868 53.939 52.037 0.057 0.000 0.627 88 A CB -0.502 18.528 19.000 0.050 0.000 0.818 88 A HN 1.137 nan 8.150 nan 0.000 0.445 89 D N -2.068 118.353 120.400 0.035 0.000 2.328 89 D HA 0.288 4.669 4.640 -0.432 0.000 0.221 89 D C 1.069 177.389 176.300 0.034 0.000 1.072 89 D CA 0.651 54.673 54.000 0.036 0.000 0.850 89 D CB -0.854 39.974 40.800 0.045 0.000 0.922 89 D HN 0.789 nan 8.370 nan 0.000 0.516 90 G N 0.392 109.200 108.800 0.014 0.000 2.225 90 G HA2 -0.335 3.366 3.960 -0.432 0.000 0.267 90 G HA3 -0.335 3.366 3.960 -0.432 0.000 0.267 90 G C -0.004 174.903 174.900 0.011 0.000 1.024 90 G CA 0.573 45.676 45.100 0.004 0.000 0.784 90 G HN 0.507 nan 8.290 nan 0.000 0.507 91 K N -1.724 118.680 120.400 0.007 0.000 2.340 91 K HA 0.679 4.740 4.320 -0.432 0.000 0.244 91 K C 0.522 177.123 176.600 0.002 0.000 0.973 91 K CA -1.167 55.166 56.287 0.077 0.000 0.828 91 K CB 1.138 33.717 32.500 0.132 0.000 1.226 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 F N 0.770 120.756 119.950 0.060 0.000 2.118 92 F HA 0.113 4.373 4.527 -0.445 0.000 0.293 92 F C 1.110 176.952 175.800 0.070 0.000 1.102 92 F CA 1.201 59.218 58.000 0.028 0.000 1.247 92 F CB 0.408 39.408 39.000 0.000 0.000 1.017 92 F HN 0.756 nan 8.300 nan 0.000 0.475 93 G N 0.094 109.096 108.800 0.336 0.000 2.677 93 G HA2 0.357 4.058 3.960 -0.432 0.000 0.321 93 G HA3 0.357 4.058 3.960 -0.432 0.000 0.321 93 G C -0.956 174.236 174.900 0.487 0.000 1.449 93 G CA -0.559 44.755 45.100 0.357 0.000 1.064 93 G HN 0.321 nan 8.290 nan 0.000 0.627 94 T N -0.772 114.011 114.554 0.382 0.000 2.896 94 T HA 0.747 4.838 4.350 -0.432 0.000 0.297 94 T C -0.449 174.109 174.700 -0.237 0.000 1.108 94 T CA -0.793 61.402 62.100 0.158 0.000 1.004 94 T CB 2.362 71.292 68.868 0.103 0.000 1.159 94 T HN 0.562 nan 8.240 nan 0.000 0.499 95 Q N 1.268 120.637 119.800 -0.718 0.000 2.294 95 Q HA 0.405 4.486 4.340 -0.432 0.000 0.257 95 Q C -0.583 175.186 176.000 -0.385 0.000 0.955 95 Q CA -0.439 54.844 55.803 -0.867 0.000 0.936 95 Q CB 0.806 28.857 28.738 -1.144 0.000 1.188 95 Q HN 0.522 nan 8.270 nan 0.000 0.420 96 E N 2.033 122.071 120.200 -0.269 0.000 2.343 96 E HA 0.277 4.368 4.350 -0.432 0.000 0.270 96 E C -0.959 175.573 176.600 -0.113 0.000 0.895 96 E CA -0.829 55.488 56.400 -0.139 0.000 0.767 96 E CB 1.894 31.553 29.700 -0.069 0.000 1.248 96 E HN 0.448 nan 8.360 nan 0.000 0.440 97 R N 1.283 121.739 120.500 -0.074 0.000 2.347 97 R HA 0.201 4.282 4.340 -0.432 0.000 0.304 97 R C 0.597 176.876 176.300 -0.034 0.000 1.072 97 R CA 0.090 56.158 56.100 -0.052 0.000 0.980 97 R CB 0.273 30.551 30.300 -0.036 0.000 0.986 97 R HN 0.389 nan 8.270 nan 0.000 0.448 98 V N 0.474 120.372 119.914 -0.028 0.000 3.432 98 V HA 0.308 4.169 4.120 -0.432 0.000 0.298 98 V C -0.629 175.461 176.094 -0.007 0.000 1.464 98 V CA 0.104 62.395 62.300 -0.014 0.000 1.046 98 V CB -0.584 31.233 31.823 -0.010 0.000 0.887 98 V HN 0.858 nan 8.190 nan 0.000 0.441 99 N N -1.276 117.419 118.700 -0.008 0.000 3.243 99 N HA 0.322 4.803 4.740 -0.432 0.000 0.280 99 N C -0.077 175.430 175.510 -0.004 0.000 1.545 99 N CA -0.421 52.627 53.050 -0.003 0.000 0.854 99 N CB -0.209 38.278 38.487 0.000 0.000 1.612 99 N HN -0.186 nan 8.380 nan 0.000 0.577 100 N N -0.636 118.063 118.700 -0.001 0.000 2.494 100 N HA -0.034 4.447 4.740 -0.432 0.000 0.182 100 N C 0.115 175.625 175.510 -0.000 0.000 1.076 100 N CA 0.487 53.537 53.050 -0.001 0.000 0.908 100 N CB -0.312 38.176 38.487 0.001 0.000 0.967 100 N HN 0.727 nan 8.380 nan 0.000 0.449 101 S N -0.069 115.632 115.700 0.001 0.000 2.606 101 S HA 0.141 4.352 4.470 -0.432 0.000 0.257 101 S C 1.087 175.687 174.600 0.000 0.000 1.327 101 S CA 0.202 58.404 58.200 0.003 0.000 0.984 101 S CB 0.286 63.490 63.200 0.007 0.000 0.941 101 S HN 0.396 nan 8.310 nan 0.000 0.576 102 N N -0.621 118.081 118.700 0.004 0.000 2.268 102 N HA 0.202 4.683 4.740 -0.432 0.000 0.204 102 N C 0.180 175.692 175.510 0.004 0.000 1.124 102 N CA -0.139 52.912 53.050 0.003 0.000 0.838 102 N CB -0.173 38.319 38.487 0.007 0.000 0.994 102 N HN 0.694 nan 8.380 nan 0.000 0.489 103 K N 1.453 121.856 120.400 0.004 0.000 2.389 103 K HA 0.246 4.307 4.320 -0.432 0.000 0.261 103 K C -0.478 176.108 176.600 -0.024 0.000 1.014 103 K CA -0.466 55.825 56.287 0.007 0.000 0.920 103 K CB 0.519 33.037 32.500 0.030 0.000 1.149 103 K HN 0.221 nan 8.250 nan 0.000 0.444 104 K N 2.036 122.398 120.400 -0.063 0.000 2.230 104 K HA 0.105 4.166 4.320 -0.432 0.000 0.253 104 K C -0.196 176.311 176.600 -0.154 0.000 1.008 104 K CA -0.071 56.139 56.287 -0.129 0.000 0.910 104 K CB 0.518 32.893 32.500 -0.209 0.000 0.994 104 K HN 0.500 nan 8.250 nan 0.000 0.495 105 E N 0.655 120.750 120.200 -0.175 0.000 2.293 105 E HA 0.171 4.262 4.350 -0.432 0.000 0.270 105 E C -1.124 175.376 176.600 -0.167 0.000 0.879 105 E CA -0.567 55.763 56.400 -0.117 0.000 0.756 105 E CB 1.108 30.797 29.700 -0.018 0.000 1.208 105 E HN 0.370 nan 8.360 nan 0.000 0.428 106 W N 2.682 123.925 121.300 -0.097 0.000 2.218 106 W HA 0.175 4.572 4.660 -0.437 0.000 0.326 106 W C 1.289 177.789 176.519 -0.032 0.000 1.276 106 W CA -0.106 57.189 57.345 -0.084 0.000 1.210 106 W CB 0.472 29.862 29.460 -0.116 0.000 1.143 106 W HN 0.485 nan 8.180 nan 0.000 0.563 107 N N 1.312 120.157 118.700 0.242 0.000 2.879 107 N HA 0.776 5.257 4.740 -0.432 0.000 0.329 107 N C 0.698 176.312 175.510 0.173 0.000 1.337 107 N CA -0.422 52.724 53.050 0.159 0.000 0.844 107 N CB 0.590 39.141 38.487 0.107 0.000 1.236 107 N HN 0.576 nan 8.380 nan 0.000 0.601 108 G N 0.272 109.141 108.800 0.116 0.000 2.578 108 G HA2 -0.353 3.348 3.960 -0.432 0.000 0.275 108 G HA3 -0.353 3.348 3.960 -0.432 0.000 0.275 108 G C 0.620 175.545 174.900 0.041 0.000 1.271 108 G CA 0.697 45.845 45.100 0.079 0.000 0.941 108 G HN 0.653 nan 8.290 nan 0.000 0.564 109 M N -0.263 119.329 119.600 -0.013 0.000 2.229 109 M HA -0.013 4.208 4.480 -0.432 0.000 0.264 109 M C 2.888 179.156 176.300 -0.054 0.000 1.063 109 M CA 1.629 56.893 55.300 -0.059 0.000 1.114 109 M CB -0.343 32.181 32.600 -0.128 0.000 1.387 109 M HN 0.502 nan 8.290 nan 0.000 0.420 110 M N 0.087 119.664 119.600 -0.037 0.000 2.086 110 M HA -0.091 4.130 4.480 -0.432 0.000 0.261 110 M C 2.396 178.643 176.300 -0.089 0.000 1.067 110 M CA 1.859 57.059 55.300 -0.167 0.000 1.116 110 M CB -1.748 30.694 32.600 -0.263 0.000 1.348 110 M HN 0.398 nan 8.290 nan 0.000 0.407 111 G N -0.241 108.600 108.800 0.069 0.000 2.418 111 G HA2 -0.201 3.500 3.960 -0.432 0.000 0.217 111 G HA3 -0.201 3.500 3.960 -0.432 0.000 0.217 111 G C 1.507 176.435 174.900 0.046 0.000 1.158 111 G CA 0.604 45.765 45.100 0.101 0.000 0.771 111 G HN 0.519 nan 8.290 nan 0.000 0.545 112 E N -0.389 119.831 120.200 0.034 0.000 2.106 112 E HA -0.080 4.011 4.350 -0.432 0.000 0.192 112 E C 2.402 179.013 176.600 0.018 0.000 0.984 112 E CA 0.627 57.052 56.400 0.041 0.000 0.806 112 E CB -0.127 29.615 29.700 0.071 0.000 0.750 112 E HN 0.354 nan 8.360 nan 0.000 0.458 113 L N 0.908 122.116 121.223 -0.026 0.000 2.056 113 L HA -0.136 3.945 4.340 -0.432 0.000 0.207 113 L C 2.056 178.905 176.870 -0.035 0.000 1.078 113 L CA 1.470 56.283 54.840 -0.045 0.000 0.749 113 L CB -0.262 41.732 42.059 -0.109 0.000 0.901 113 L HN 0.084 nan 8.230 nan 0.000 0.433 114 L N -0.721 120.475 121.223 -0.046 0.000 2.141 114 L HA -0.135 3.946 4.340 -0.432 0.000 0.209 114 L C 2.515 179.396 176.870 0.018 0.000 1.094 114 L CA 1.281 56.112 54.840 -0.016 0.000 0.763 114 L CB -0.601 41.454 42.059 -0.006 0.000 0.908 114 L HN 0.516 nan 8.230 nan 0.000 0.437 115 S N -1.138 114.577 115.700 0.025 0.000 2.496 115 S HA 0.110 4.321 4.470 -0.432 0.000 0.224 115 S C 1.578 176.194 174.600 0.026 0.000 0.996 115 S CA 0.523 58.742 58.200 0.032 0.000 0.927 115 S CB 0.517 63.739 63.200 0.037 0.000 0.774 115 S HN 0.514 nan 8.310 nan 0.000 0.524 116 G N 0.846 109.662 108.800 0.026 0.000 2.176 116 G HA2 -0.259 3.442 3.960 -0.432 0.000 0.232 116 G HA3 -0.259 3.442 3.960 -0.432 0.000 0.232 116 G C 0.665 175.588 174.900 0.038 0.000 0.986 116 G CA 0.286 45.406 45.100 0.032 0.000 0.643 116 G HN 0.530 nan 8.290 nan 0.000 0.522 117 Q N -0.130 119.695 119.800 0.041 0.000 2.369 117 Q HA 0.448 4.529 4.340 -0.432 0.000 0.206 117 Q C 1.243 177.314 176.000 0.119 0.000 0.963 117 Q CA 1.184 57.014 55.803 0.046 0.000 0.894 117 Q CB 0.192 28.957 28.738 0.046 0.000 0.965 117 Q HN 1.024 nan 8.270 nan 0.000 0.475 118 A N -0.253 122.628 122.820 0.102 0.000 2.498 118 A HA 0.361 4.422 4.320 -0.432 0.000 0.298 118 A C -0.790 176.823 177.584 0.049 0.000 1.075 118 A CA -0.763 51.332 52.037 0.096 0.000 0.714 118 A CB 1.402 20.427 19.000 0.042 0.000 1.299 118 A HN -0.060 nan 8.150 nan 0.000 0.407 119 D N 0.351 120.767 120.400 0.028 0.000 2.380 119 D HA 0.228 4.609 4.640 -0.432 0.000 0.212 119 D C -0.109 176.209 176.300 0.030 0.000 1.021 119 D CA 1.239 55.284 54.000 0.075 0.000 0.884 119 D CB 0.391 41.212 40.800 0.035 0.000 1.001 119 D HN 0.540 nan 8.370 nan 0.000 0.506 120 M N 0.669 120.218 119.600 -0.085 0.000 2.421 120 M HA 0.360 4.581 4.480 -0.432 0.000 0.287 120 M C -1.380 174.847 176.300 -0.121 0.000 1.183 120 M CA -0.481 54.752 55.300 -0.112 0.000 0.916 120 M CB 3.472 35.944 32.600 -0.212 0.000 1.701 120 M HN -0.322 nan 8.290 nan 0.000 0.470 121 I N 3.046 123.552 120.570 -0.107 0.000 2.312 121 I HA 0.357 4.268 4.170 -0.432 0.000 0.290 121 I C -0.675 175.396 176.117 -0.077 0.000 1.008 121 I CA -0.768 60.465 61.300 -0.112 0.000 1.226 121 I CB 1.313 39.251 38.000 -0.104 0.000 1.371 121 I HN 0.300 nan 8.210 nan 0.000 0.468 122 V N 6.659 126.506 119.914 -0.112 0.000 2.266 122 V HA 0.782 4.643 4.120 -0.432 0.000 0.271 122 V C 0.144 176.173 176.094 -0.108 0.000 1.032 122 V CA -0.185 62.053 62.300 -0.104 0.000 0.806 122 V CB 0.627 32.354 31.823 -0.159 0.000 1.052 122 V HN 0.881 nan 8.190 nan 0.000 0.449 123 A N 6.113 128.912 122.820 -0.037 0.000 2.564 123 A HA 0.856 4.917 4.320 -0.432 0.000 0.291 123 A C -3.037 174.500 177.584 -0.078 0.000 1.102 123 A CA -1.073 50.916 52.037 -0.079 0.000 0.660 123 A CB 1.647 20.548 19.000 -0.164 0.000 1.283 123 A HN 0.357 nan 8.150 nan 0.000 0.430 124 P HA 0.273 nan 4.420 nan 0.000 0.230 124 P C -0.834 175.675 177.300 -1.319 0.000 1.791 124 P CA 0.201 62.484 63.100 -1.363 0.000 1.020 124 P CB -0.354 30.333 31.700 -1.688 0.000 1.977 125 L N 2.496 123.340 121.223 -0.633 0.000 2.257 125 L HA 0.316 4.397 4.340 -0.432 0.000 0.290 125 L C 0.146 176.913 176.870 -0.171 0.000 1.044 125 L CA 0.094 54.797 54.840 -0.228 0.000 0.810 125 L CB 0.823 42.943 42.059 0.102 0.000 1.193 125 L HN -0.017 nan 8.230 nan 0.000 0.425 126 T N 6.562 121.011 114.554 -0.174 0.000 2.853 126 T HA 0.278 4.369 4.350 -0.432 0.000 0.298 126 T C 0.509 175.076 174.700 -0.223 0.000 0.978 126 T CA 0.184 62.223 62.100 -0.101 0.000 1.152 126 T CB -0.153 68.596 68.868 -0.198 0.000 0.914 126 T HN 0.395 nan 8.240 nan 0.000 0.539 127 I N 5.458 125.765 120.570 -0.440 0.000 2.363 127 I HA 0.179 4.090 4.170 -0.432 0.000 0.292 127 I C 0.503 176.366 176.117 -0.422 0.000 1.075 127 I CA -0.427 60.344 61.300 -0.882 0.000 1.333 127 I CB -0.121 37.341 38.000 -0.896 0.000 1.415 127 I HN 0.682 nan 8.210 nan 0.000 0.502 128 N N 4.808 123.364 118.700 -0.240 0.000 2.509 128 N HA 0.186 4.667 4.740 -0.432 0.000 0.280 128 N C 0.326 175.884 175.510 0.080 0.000 1.306 128 N CA -0.955 52.103 53.050 0.013 0.000 0.782 128 N CB 0.364 38.945 38.487 0.157 0.000 1.493 128 N HN 0.332 nan 8.380 nan 0.000 0.498 129 N N 0.186 118.956 118.700 0.116 0.000 2.069 129 N HA -0.253 4.228 4.740 -0.432 0.000 0.191 129 N C 0.904 176.546 175.510 0.220 0.000 1.031 129 N CA 1.645 54.775 53.050 0.134 0.000 0.852 129 N CB -0.043 38.503 38.487 0.098 0.000 1.018 129 N HN 0.774 nan 8.380 nan 0.000 0.423 130 E N 0.195 120.561 120.200 0.277 0.000 2.058 130 E HA -0.158 3.933 4.350 -0.432 0.000 0.194 130 E C 2.209 179.181 176.600 0.619 0.000 0.997 130 E CA 1.011 57.671 56.400 0.433 0.000 0.801 130 E CB 0.083 30.031 29.700 0.413 0.000 0.746 130 E HN 0.397 nan 8.360 nan 0.000 0.450 131 R N -0.221 120.565 120.500 0.477 0.000 2.092 131 R HA -0.032 4.049 4.340 -0.432 0.000 0.231 131 R C 2.316 178.814 176.300 0.329 0.000 1.119 131 R CA 0.942 57.195 56.100 0.256 0.000 0.970 131 R CB -0.199 30.269 30.300 0.279 0.000 0.864 131 R HN 0.106 nan 8.270 nan 0.000 0.440 132 A N 1.034 124.100 122.820 0.409 0.000 2.125 132 A HA -0.185 3.876 4.320 -0.432 0.000 0.219 132 A C 1.846 179.548 177.584 0.197 0.000 1.156 132 A CA 1.091 53.341 52.037 0.356 0.000 0.671 132 A CB -0.250 18.897 19.000 0.245 0.000 0.794 132 A HN 0.344 nan 8.150 nan 0.000 0.459 133 Q N -2.222 117.709 119.800 0.219 0.000 2.297 133 Q HA -0.104 3.977 4.340 -0.432 0.000 0.204 133 Q C 0.987 176.871 176.000 -0.193 0.000 0.962 133 Q CA 1.321 57.142 55.803 0.028 0.000 0.879 133 Q CB -0.070 28.699 28.738 0.053 0.000 0.947 133 Q HN 0.904 nan 8.270 nan 0.000 0.462 134 Y N -0.875 119.461 120.300 0.060 0.000 2.535 134 Y HA 0.245 4.535 4.550 -0.432 0.000 0.264 134 Y C 1.018 176.839 175.900 -0.132 0.000 1.087 134 Y CA -0.451 57.636 58.100 -0.021 0.000 1.285 134 Y CB 0.749 39.183 38.460 -0.043 0.000 1.200 134 Y HN 0.008 nan 8.280 nan 0.000 0.514 135 I N -2.692 117.844 120.570 -0.057 0.000 3.322 135 I HA 0.654 4.565 4.170 -0.432 0.000 0.313 135 I C -0.932 175.068 176.117 -0.196 0.000 1.129 135 I CA -1.206 59.975 61.300 -0.198 0.000 0.963 135 I CB 2.618 40.381 38.000 -0.396 0.000 1.273 135 I HN -0.254 nan 8.210 nan 0.000 0.473 136 E N 0.652 120.700 120.200 -0.253 0.000 2.299 136 E HA 0.598 4.689 4.350 -0.432 0.000 0.265 136 E C -1.846 174.593 176.600 -0.269 0.000 0.911 136 E CA -0.617 55.711 56.400 -0.120 0.000 0.789 136 E CB 2.623 32.306 29.700 -0.027 0.000 1.246 136 E HN 0.378 nan 8.360 nan 0.000 0.427 137 F N 0.462 120.420 119.950 0.013 0.000 2.561 137 F HA 0.293 4.556 4.527 -0.440 0.000 0.321 137 F C 0.778 176.605 175.800 0.045 0.000 1.065 137 F CA -0.811 57.204 58.000 0.025 0.000 0.934 137 F CB 1.720 40.724 39.000 0.007 0.000 1.215 137 F HN 0.382 nan 8.300 nan 0.000 0.471 138 S N 1.130 116.991 115.700 0.269 0.000 2.634 138 S HA 0.389 4.600 4.470 -0.432 0.000 0.261 138 S C -0.143 174.568 174.600 0.186 0.000 1.271 138 S CA -1.020 57.303 58.200 0.204 0.000 0.985 138 S CB 0.544 63.873 63.200 0.214 0.000 0.968 138 S HN 0.395 nan 8.310 nan 0.000 0.568 139 K N 1.417 121.910 120.400 0.155 0.000 2.380 139 K HA 0.257 4.318 4.320 -0.432 0.000 0.267 139 K C -2.585 174.070 176.600 0.093 0.000 0.990 139 K CA -1.656 54.701 56.287 0.116 0.000 0.946 139 K CB -0.497 32.089 32.500 0.144 0.000 0.937 139 K HN 0.460 nan 8.250 nan 0.000 0.491 140 P HA -0.010 nan 4.420 nan 0.000 0.267 140 P C 0.135 177.388 177.300 -0.079 0.000 1.205 140 P CA 0.049 62.970 63.100 -0.299 0.000 0.765 140 P CB 0.028 31.290 31.700 -0.730 0.000 0.828 141 F N 1.341 121.341 119.950 0.084 0.000 2.776 141 F HA 0.467 4.714 4.527 -0.467 0.000 0.300 141 F C 0.457 176.406 175.800 0.249 0.000 1.116 141 F CA -0.324 57.817 58.000 0.235 0.000 1.375 141 F CB -0.024 39.132 39.000 0.259 0.000 1.109 141 F HN 0.042 nan 8.300 nan 0.000 0.585 142 K N 0.213 120.436 120.400 -0.294 0.000 2.550 142 K HA 0.381 4.442 4.320 -0.432 0.000 0.252 142 K C -2.197 174.009 176.600 -0.656 0.000 0.943 142 K CA -0.646 55.484 56.287 -0.261 0.000 0.806 142 K CB 0.859 33.218 32.500 -0.234 0.000 1.289 142 K HN 0.096 nan 8.250 nan 0.000 0.435 143 Y N 3.200 123.354 120.300 -0.243 0.000 2.331 143 Y HA 0.402 4.698 4.550 -0.424 0.000 0.338 143 Y C 0.521 176.189 175.900 -0.386 0.000 0.992 143 Y CA 0.047 57.951 58.100 -0.328 0.000 1.121 143 Y CB 1.957 40.286 38.460 -0.217 0.000 1.184 143 Y HN 0.746 nan 8.280 nan 0.000 0.469 144 Q N 1.863 121.428 119.800 -0.391 0.000 2.728 144 Q HA 0.927 5.008 4.340 -0.432 0.000 0.378 144 Q C -0.905 174.828 176.000 -0.445 0.000 0.670 144 Q CA -0.915 54.632 55.803 -0.426 0.000 0.915 144 Q CB 1.664 30.016 28.738 -0.643 0.000 1.128 144 Q HN 0.715 nan 8.270 nan 0.000 0.483 145 G N -0.695 107.809 108.800 -0.492 0.000 2.340 145 G HA2 0.436 4.137 3.960 -0.432 0.000 0.299 145 G HA3 0.436 4.137 3.960 -0.432 0.000 0.299 145 G C -1.793 172.756 174.900 -0.584 0.000 1.291 145 G CA -1.066 43.700 45.100 -0.556 0.000 0.841 145 G HN 0.472 nan 8.290 nan 0.000 0.500 146 L N 0.474 121.252 121.223 -0.742 0.000 2.350 146 L HA 0.683 4.764 4.340 -0.432 0.000 0.275 146 L C 0.829 177.240 176.870 -0.763 0.000 1.099 146 L CA -0.288 54.073 54.840 -0.799 0.000 0.808 146 L CB 1.600 43.018 42.059 -1.069 0.000 1.149 146 L HN 0.707 nan 8.230 nan 0.000 0.442 147 T N 2.642 116.971 114.554 -0.375 0.000 2.654 147 T HA 0.680 4.771 4.350 -0.432 0.000 0.289 147 T C -1.150 173.591 174.700 0.068 0.000 1.062 147 T CA -0.475 61.564 62.100 -0.101 0.000 1.041 147 T CB 1.314 70.149 68.868 -0.054 0.000 1.417 147 T HN 0.342 nan 8.240 nan 0.000 0.510 148 I N 2.123 122.774 120.570 0.135 0.000 2.498 148 I HA 0.537 4.448 4.170 -0.432 0.000 0.290 148 I C -1.216 174.982 176.117 0.136 0.000 1.032 148 I CA -0.971 60.426 61.300 0.161 0.000 1.073 148 I CB 1.991 40.120 38.000 0.214 0.000 1.251 148 I HN 0.357 nan 8.210 nan 0.000 0.426 149 L N 8.611 129.921 121.223 0.146 0.000 2.296 149 L HA 0.767 4.848 4.340 -0.432 0.000 0.286 149 L C -0.395 176.576 176.870 0.168 0.000 1.023 149 L CA -0.227 54.708 54.840 0.159 0.000 0.812 149 L CB 1.385 43.570 42.059 0.210 0.000 1.223 149 L HN 0.498 nan 8.230 nan 0.000 0.421 150 V N 0.646 120.646 119.914 0.143 0.000 3.167 150 V HA 0.850 4.711 4.120 -0.432 0.000 0.310 150 V C -0.093 176.064 176.094 0.104 0.000 1.207 150 V CA -0.685 61.702 62.300 0.145 0.000 1.059 150 V CB 0.963 32.914 31.823 0.214 0.000 1.079 150 V HN 0.811 nan 8.190 nan 0.000 0.446 151 K N 0.769 121.229 120.400 0.100 0.000 2.270 151 K HA 0.422 4.483 4.320 -0.432 0.000 0.276 151 K C 0.247 176.894 176.600 0.079 0.000 1.023 151 K CA -0.015 56.315 56.287 0.072 0.000 0.955 151 K CB 0.289 32.829 32.500 0.065 0.000 0.975 151 K HN 1.081 nan 8.250 nan 0.000 0.471 152 K N 0.450 120.884 120.400 0.057 0.000 2.530 152 K HA 0.116 4.177 4.320 -0.432 0.000 0.280 152 K C 1.147 177.781 176.600 0.057 0.000 1.004 152 K CA 1.852 58.170 56.287 0.051 0.000 1.071 152 K CB -0.316 32.206 32.500 0.036 0.000 0.876 152 K HN 1.180 nan 8.250 nan 0.000 0.487 153 G N 2.542 111.375 108.800 0.055 0.000 2.232 153 G HA2 -0.216 3.485 3.960 -0.432 0.000 0.226 153 G HA3 -0.216 3.485 3.960 -0.432 0.000 0.226 153 G C 0.043 174.982 174.900 0.065 0.000 0.996 153 G CA 0.187 45.319 45.100 0.053 0.000 0.626 153 G HN 0.657 nan 8.290 nan 0.000 0.509 154 T N 1.426 116.034 114.554 0.091 0.000 2.856 154 T HA 0.688 4.779 4.350 -0.432 0.000 0.292 154 T C 0.368 175.115 174.700 0.079 0.000 0.980 154 T CA 0.732 62.900 62.100 0.114 0.000 1.091 154 T CB 1.386 70.381 68.868 0.213 0.000 0.936 154 T HN 1.148 nan 8.240 nan 0.000 0.503 155 R N 2.770 123.289 120.500 0.032 0.000 2.409 155 R HA 0.688 4.769 4.340 -0.432 0.000 0.313 155 R C -1.198 175.073 176.300 -0.048 0.000 0.953 155 R CA -0.710 55.392 56.100 0.003 0.000 0.849 155 R CB 0.491 30.785 30.300 -0.009 0.000 1.171 155 R HN 0.637 nan 8.270 nan 0.000 0.458 156 I N 3.237 123.795 120.570 -0.020 0.000 2.466 156 I HA 0.282 4.193 4.170 -0.432 0.000 0.289 156 I C 1.677 177.781 176.117 -0.022 0.000 1.026 156 I CA -0.473 60.791 61.300 -0.058 0.000 1.078 156 I CB 1.937 39.930 38.000 -0.012 0.000 1.249 156 I HN 0.869 nan 8.210 nan 0.000 0.429 157 T N 1.992 116.518 114.554 -0.047 0.000 2.867 157 T HA 0.241 4.332 4.350 -0.432 0.000 0.268 157 T C 0.878 175.579 174.700 0.001 0.000 1.057 157 T CA 0.913 62.999 62.100 -0.024 0.000 1.136 157 T CB 0.331 69.174 68.868 -0.041 0.000 0.874 157 T HN 0.950 nan 8.240 nan 0.000 0.466 158 G N 0.458 109.250 108.800 -0.015 0.000 2.373 158 G HA2 0.253 3.954 3.960 -0.432 0.000 0.250 158 G HA3 0.253 3.954 3.960 -0.432 0.000 0.250 158 G C -0.066 174.751 174.900 -0.139 0.000 1.304 158 G CA -0.271 44.836 45.100 0.011 0.000 0.948 158 G HN 0.205 nan 8.290 nan 0.000 0.474 159 I N 1.166 121.548 120.570 -0.313 0.000 2.916 159 I HA 0.082 3.993 4.170 -0.432 0.000 0.267 159 I C 1.476 177.431 176.117 -0.270 0.000 1.263 159 I CA 1.202 62.174 61.300 -0.546 0.000 1.471 159 I CB -0.188 37.285 38.000 -0.877 0.000 1.089 159 I HN 0.389 nan 8.210 nan 0.000 0.468 160 N N 0.096 118.694 118.700 -0.169 0.000 2.236 160 N HA -0.006 4.475 4.740 -0.432 0.000 0.196 160 N C 0.210 175.654 175.510 -0.111 0.000 1.114 160 N CA 0.052 53.032 53.050 -0.116 0.000 0.859 160 N CB -0.161 38.280 38.487 -0.077 0.000 0.982 160 N HN 0.392 nan 8.380 nan 0.000 0.493 161 D N 2.733 123.053 120.400 -0.133 0.000 2.488 161 D HA -0.019 4.362 4.640 -0.432 0.000 0.238 161 D C -1.187 175.024 176.300 -0.148 0.000 1.138 161 D CA -1.178 52.738 54.000 -0.140 0.000 0.873 161 D CB 1.923 42.623 40.800 -0.167 0.000 1.183 161 D HN 0.064 nan 8.370 nan 0.000 0.458 162 P HA -0.151 nan 4.420 nan 0.000 0.216 162 P C 1.117 178.342 177.300 -0.124 0.000 1.150 162 P CA 0.942 63.978 63.100 -0.107 0.000 0.837 162 P CB 0.221 31.868 31.700 -0.089 0.000 0.786 163 R N -1.244 119.140 120.500 -0.194 0.000 2.293 163 R HA -0.044 4.037 4.340 -0.432 0.000 0.219 163 R C 1.924 178.138 176.300 -0.144 0.000 1.091 163 R CA 0.708 56.681 56.100 -0.212 0.000 1.004 163 R CB -0.434 29.557 30.300 -0.514 0.000 0.865 163 R HN 0.234 nan 8.270 nan 0.000 0.469 164 L N -0.598 120.482 121.223 -0.237 0.000 2.362 164 L HA 0.044 4.125 4.340 -0.432 0.000 0.204 164 L C 2.068 178.844 176.870 -0.157 0.000 1.060 164 L CA 1.205 55.798 54.840 -0.412 0.000 0.827 164 L CB -0.132 41.628 42.059 -0.499 0.000 1.027 164 L HN -0.123 nan 8.230 nan 0.000 0.474 165 R N -0.099 120.342 120.500 -0.099 0.000 2.153 165 R HA 0.128 4.209 4.340 -0.432 0.000 0.218 165 R C 0.151 176.457 176.300 0.012 0.000 1.072 165 R CA 0.437 56.522 56.100 -0.026 0.000 0.990 165 R CB -0.779 29.495 30.300 -0.042 0.000 0.889 165 R HN 0.423 nan 8.270 nan 0.000 0.452 166 N N 1.793 120.493 118.700 -0.000 0.000 2.844 166 N HA 0.187 4.668 4.740 -0.432 0.000 0.268 166 N C -2.571 172.961 175.510 0.038 0.000 1.574 166 N CA -1.035 52.027 53.050 0.020 0.000 0.838 166 N CB 1.694 40.181 38.487 0.000 0.000 1.177 166 N HN 0.034 nan 8.380 nan 0.000 0.495 167 P HA 0.111 nan 4.420 nan 0.000 0.272 167 P C -0.404 176.970 177.300 0.122 0.000 1.230 167 P CA 0.088 63.242 63.100 0.091 0.000 0.788 167 P CB 1.421 33.125 31.700 0.006 0.000 0.949 168 S N -0.650 115.140 115.700 0.150 0.000 2.615 168 S HA 0.247 4.458 4.470 -0.432 0.000 0.269 168 S C 0.231 174.934 174.600 0.171 0.000 1.161 168 S CA -0.694 57.591 58.200 0.142 0.000 0.817 168 S CB 0.824 64.077 63.200 0.090 0.000 1.131 168 S HN 0.300 nan 8.310 nan 0.000 0.467 169 D N 0.697 121.174 120.400 0.129 0.000 2.371 169 D HA 0.047 4.428 4.640 -0.432 0.000 0.221 169 D C 1.199 177.555 176.300 0.092 0.000 0.986 169 D CA 0.645 54.714 54.000 0.115 0.000 0.899 169 D CB -0.007 40.849 40.800 0.092 0.000 0.902 169 D HN 0.522 nan 8.370 nan 0.000 0.530 170 K N -0.396 120.050 120.400 0.076 0.000 2.283 170 K HA -0.048 4.013 4.320 -0.432 0.000 0.202 170 K C 0.316 176.872 176.600 -0.072 0.000 1.048 170 K CA 0.403 56.706 56.287 0.025 0.000 0.948 170 K CB 0.361 32.881 32.500 0.034 0.000 0.742 170 K HN 0.039 nan 8.250 nan 0.000 0.458 171 F N 1.148 120.997 119.950 -0.167 0.000 2.828 171 F HA 0.348 4.615 4.527 -0.433 0.000 0.355 171 F C -1.037 174.821 175.800 0.097 0.000 1.200 171 F CA -0.899 56.955 58.000 -0.242 0.000 1.062 171 F CB 0.834 39.752 39.000 -0.137 0.000 1.351 171 F HN -0.254 nan 8.300 nan 0.000 0.504 172 I N 6.774 127.362 120.570 0.030 0.000 2.353 172 I HA 0.294 4.205 4.170 -0.432 0.000 0.293 172 I C -0.874 175.236 176.117 -0.012 0.000 0.992 172 I CA -0.846 60.463 61.300 0.016 0.000 1.268 172 I CB 0.986 38.900 38.000 -0.143 0.000 1.387 172 I HN 0.518 nan 8.210 nan 0.000 0.478 173 Y N 4.677 125.031 120.300 0.090 0.000 2.605 173 Y HA 0.961 5.250 4.550 -0.435 0.000 0.343 173 Y C -0.513 175.486 175.900 0.165 0.000 1.036 173 Y CA -1.171 56.971 58.100 0.070 0.000 1.065 173 Y CB 1.422 39.931 38.460 0.080 0.000 1.288 173 Y HN 0.642 nan 8.280 nan 0.000 0.481 174 A N 0.487 123.499 122.820 0.321 0.000 2.483 174 A HA 0.725 4.786 4.320 -0.432 0.000 0.294 174 A C -1.106 176.711 177.584 0.389 0.000 1.077 174 A CA -0.052 52.148 52.037 0.272 0.000 0.633 174 A CB 1.186 20.350 19.000 0.274 0.000 1.318 174 A HN 1.120 nan 8.150 nan 0.000 0.455 175 T N -1.488 113.277 114.554 0.352 0.000 2.591 175 T HA 0.611 4.702 4.350 -0.432 0.000 0.274 175 T C -1.257 173.662 174.700 0.365 0.000 0.945 175 T CA 0.049 62.421 62.100 0.454 0.000 1.087 175 T CB 1.132 70.244 68.868 0.406 0.000 1.416 175 T HN 1.158 nan 8.240 nan 0.000 0.514 176 V N 2.298 122.391 119.914 0.299 0.000 2.432 176 V HA 0.631 4.492 4.120 -0.432 0.000 0.275 176 V C 0.834 177.073 176.094 0.241 0.000 1.043 176 V CA -0.668 61.728 62.300 0.161 0.000 0.925 176 V CB 0.471 32.272 31.823 -0.037 0.000 0.985 176 V HN 1.097 nan 8.190 nan 0.000 0.466 177 K N 2.827 123.326 120.400 0.165 0.000 2.436 177 K HA 0.472 4.533 4.320 -0.432 0.000 0.275 177 K C 1.077 177.784 176.600 0.179 0.000 0.999 177 K CA 0.685 57.063 56.287 0.153 0.000 0.980 177 K CB -0.642 31.905 32.500 0.078 0.000 0.919 177 K HN 1.879 nan 8.250 nan 0.000 0.484 178 Q N -1.024 118.889 119.800 0.188 0.000 2.416 178 Q HA -0.191 3.890 4.340 -0.432 0.000 0.235 178 Q C 0.779 176.911 176.000 0.222 0.000 0.773 178 Q CA 2.434 58.344 55.803 0.178 0.000 1.286 178 Q CB -3.121 25.698 28.738 0.136 0.000 1.556 178 Q HN 2.464 nan 8.270 nan 0.000 0.650 179 S N -1.176 114.698 115.700 0.291 0.000 2.681 179 S HA 0.662 4.873 4.470 -0.432 0.000 0.270 179 S C 1.599 176.368 174.600 0.281 0.000 1.209 179 S CA 0.299 58.698 58.200 0.331 0.000 0.988 179 S CB 1.696 65.216 63.200 0.533 0.000 1.006 179 S HN 1.736 nan 8.310 nan 0.000 0.558 180 S N 0.045 115.871 115.700 0.210 0.000 2.447 180 S HA -0.079 4.132 4.470 -0.432 0.000 0.233 180 S C 1.597 176.364 174.600 0.278 0.000 1.006 180 S CA 0.844 59.163 58.200 0.199 0.000 0.957 180 S CB -0.919 62.349 63.200 0.114 0.000 0.773 180 S HN 0.561 nan 8.310 nan 0.000 0.507 181 V N 2.344 122.440 119.914 0.304 0.000 2.379 181 V HA -0.107 3.753 4.120 -0.432 0.000 0.245 181 V C 2.622 179.107 176.094 0.652 0.000 1.044 181 V CA 2.004 64.584 62.300 0.467 0.000 1.036 181 V CB -0.925 31.174 31.823 0.461 0.000 0.664 181 V HN 0.486 nan 8.190 nan 0.000 0.453 182 D N 0.356 121.080 120.400 0.540 0.000 2.123 182 D HA -0.173 4.208 4.640 -0.432 0.000 0.196 182 D C 1.972 178.548 176.300 0.460 0.000 0.992 182 D CA 1.318 55.632 54.000 0.522 0.000 0.833 182 D CB -0.098 40.943 40.800 0.402 0.000 0.954 182 D HN 0.243 nan 8.370 nan 0.000 0.455 183 I N 0.325 121.095 120.570 0.333 0.000 2.286 183 I HA -0.234 3.677 4.170 -0.432 0.000 0.248 183 I C 2.164 178.374 176.117 0.155 0.000 1.115 183 I CA 0.891 62.310 61.300 0.198 0.000 1.392 183 I CB -1.398 36.700 38.000 0.162 0.000 1.065 183 I HN 0.194 nan 8.210 nan 0.000 0.418 184 Y N 1.590 121.959 120.300 0.115 0.000 2.114 184 Y HA -0.294 4.004 4.550 -0.420 0.000 0.282 184 Y C 2.436 178.264 175.900 -0.118 0.000 1.165 184 Y CA 1.729 59.791 58.100 -0.064 0.000 1.148 184 Y CB -0.831 37.590 38.460 -0.065 0.000 0.972 184 Y HN 0.010 nan 8.280 nan 0.000 0.504 185 F N -0.108 119.817 119.950 -0.041 0.000 2.186 185 F HA -0.055 4.207 4.527 -0.441 0.000 0.299 185 F C 2.821 178.432 175.800 -0.316 0.000 1.090 185 F CA 1.970 59.899 58.000 -0.118 0.000 1.307 185 F CB -0.997 38.171 39.000 0.280 0.000 1.019 185 F HN 0.018 nan 8.300 nan 0.000 0.489 186 R N 0.717 121.038 120.500 -0.298 0.000 2.120 186 R HA -0.068 4.013 4.340 -0.432 0.000 0.234 186 R C 2.019 178.047 176.300 -0.452 0.000 1.123 186 R CA 1.808 57.393 56.100 -0.859 0.000 0.975 186 R CB -1.407 28.514 30.300 -0.632 0.000 0.866 186 R HN 0.368 nan 8.270 nan 0.000 0.446 187 R N -0.205 120.116 120.500 -0.298 0.000 2.254 187 R HA 0.104 4.185 4.340 -0.432 0.000 0.195 187 R C 0.424 176.571 176.300 -0.256 0.000 0.957 187 R CA -0.159 55.802 56.100 -0.232 0.000 1.024 187 R CB 0.457 30.656 30.300 -0.169 0.000 0.952 187 R HN 0.318 nan 8.270 nan 0.000 0.484 188 Q N 1.938 121.525 119.800 -0.355 0.000 2.381 188 Q HA -0.008 4.073 4.340 -0.432 0.000 0.243 188 Q C 1.097 176.977 176.000 -0.199 0.000 1.154 188 Q CA 0.156 55.750 55.803 -0.349 0.000 0.899 188 Q CB 1.561 29.955 28.738 -0.573 0.000 1.396 188 Q HN 0.077 nan 8.270 nan 0.000 0.485 189 V N 4.058 123.886 119.914 -0.143 0.000 2.380 189 V HA -0.325 3.536 4.120 -0.432 0.000 0.251 189 V C 2.018 178.080 176.094 -0.054 0.000 1.063 189 V CA 2.963 65.213 62.300 -0.083 0.000 1.055 189 V CB -0.172 31.612 31.823 -0.065 0.000 0.657 189 V HN 0.872 nan 8.190 nan 0.000 0.455 190 E N -0.401 119.757 120.200 -0.071 0.000 2.409 190 E HA -0.016 4.075 4.350 -0.432 0.000 0.198 190 E C 1.639 178.229 176.600 -0.018 0.000 1.024 190 E CA 1.310 57.683 56.400 -0.045 0.000 0.861 190 E CB -0.512 29.152 29.700 -0.059 0.000 0.788 190 E HN 0.787 nan 8.360 nan 0.000 0.521 191 L N 0.670 121.884 121.223 -0.017 0.000 2.965 191 L HA 0.137 4.218 4.340 -0.432 0.000 0.254 191 L C 2.314 179.291 176.870 0.178 0.000 1.220 191 L CA 0.609 55.502 54.840 0.088 0.000 1.023 191 L CB 0.383 42.497 42.059 0.092 0.000 1.355 191 L HN 0.341 nan 8.230 nan 0.000 0.545 192 S N -1.444 114.325 115.700 0.116 0.000 2.383 192 S HA -0.201 4.010 4.470 -0.432 0.000 0.229 192 S C 1.866 176.594 174.600 0.214 0.000 1.030 192 S CA 1.859 60.157 58.200 0.164 0.000 1.002 192 S CB -0.549 62.708 63.200 0.095 0.000 0.829 192 S HN 0.395 nan 8.310 nan 0.000 0.467 193 T N 2.683 117.336 114.554 0.165 0.000 2.708 193 T HA 0.001 4.092 4.350 -0.432 0.000 0.266 193 T C 1.897 176.731 174.700 0.224 0.000 1.037 193 T CA 1.788 63.986 62.100 0.162 0.000 1.146 193 T CB -0.458 68.483 68.868 0.120 0.000 0.865 193 T HN 0.375 nan 8.240 nan 0.000 0.435 194 M N -0.253 119.508 119.600 0.269 0.000 2.065 194 M HA -0.110 4.111 4.480 -0.432 0.000 0.259 194 M C 2.226 178.725 176.300 0.332 0.000 1.069 194 M CA 1.860 57.379 55.300 0.365 0.000 1.110 194 M CB -0.575 32.259 32.600 0.390 0.000 1.328 194 M HN 0.284 nan 8.290 nan 0.000 0.405 195 Y N 1.070 121.499 120.300 0.215 0.000 2.151 195 Y HA -0.380 3.909 4.550 -0.435 0.000 0.284 195 Y C 2.726 178.695 175.900 0.115 0.000 1.166 195 Y CA 2.959 61.155 58.100 0.161 0.000 1.163 195 Y CB -0.470 38.098 38.460 0.180 0.000 0.974 195 Y HN 0.221 nan 8.280 nan 0.000 0.511 196 R N 0.031 120.598 120.500 0.112 0.000 2.105 196 R HA -0.227 3.854 4.340 -0.432 0.000 0.239 196 R C 2.258 178.533 176.300 -0.041 0.000 1.135 196 R CA 2.038 58.138 56.100 -0.000 0.000 0.967 196 R CB -2.167 28.189 30.300 0.093 0.000 0.861 196 R HN 0.754 nan 8.270 nan 0.000 0.442 197 H N -0.221 118.805 119.070 -0.073 0.000 2.333 197 H HA 0.123 4.419 4.556 -0.433 0.000 0.302 197 H C 2.155 177.381 175.328 -0.170 0.000 1.075 197 H CA 1.900 57.874 56.048 -0.123 0.000 1.348 197 H CB -0.134 29.508 29.762 -0.200 0.000 1.393 197 H HN 0.449 nan 8.280 nan 0.000 0.509 198 M N 0.712 120.269 119.600 -0.071 0.000 2.117 198 M HA -0.130 4.091 4.480 -0.432 0.000 0.262 198 M C 2.719 178.916 176.300 -0.171 0.000 1.065 198 M CA 2.008 57.242 55.300 -0.109 0.000 1.114 198 M CB -0.365 32.190 32.600 -0.075 0.000 1.361 198 M HN 0.463 nan 8.290 nan 0.000 0.408 199 E N 1.056 121.052 120.200 -0.341 0.000 2.333 199 E HA -0.197 3.894 4.350 -0.432 0.000 0.200 199 E C 1.910 178.347 176.600 -0.272 0.000 1.010 199 E CA 1.942 58.120 56.400 -0.369 0.000 0.841 199 E CB -1.163 28.200 29.700 -0.561 0.000 0.757 199 E HN 0.714 nan 8.360 nan 0.000 0.508 200 K N -0.320 119.907 120.400 -0.288 0.000 2.393 200 K HA 0.227 4.288 4.320 -0.432 0.000 0.193 200 K C 1.401 177.578 176.600 -0.705 0.000 1.026 200 K CA 0.987 57.005 56.287 -0.448 0.000 1.064 200 K CB -0.258 31.949 32.500 -0.488 0.000 0.833 200 K HN 0.722 nan 8.250 nan 0.000 0.521 201 H N -1.102 117.794 119.070 -0.289 0.000 3.540 201 H HA 0.242 4.538 4.556 -0.433 0.000 0.259 201 H C -0.192 175.017 175.328 -0.199 0.000 1.197 201 H CA -0.996 54.896 56.048 -0.260 0.000 1.136 201 H CB 0.384 30.008 29.762 -0.229 0.000 1.605 201 H HN 0.194 nan 8.280 nan 0.000 0.657 202 N N 1.287 119.961 118.700 -0.043 0.000 2.407 202 N HA -0.062 4.419 4.740 -0.432 0.000 0.250 202 N C -0.474 174.998 175.510 -0.064 0.000 1.236 202 N CA 0.571 53.649 53.050 0.046 0.000 0.879 202 N CB 0.437 38.952 38.487 0.047 0.000 1.088 202 N HN 0.232 nan 8.380 nan 0.000 0.450 203 Y N 0.288 120.550 120.300 -0.063 0.000 2.374 203 Y HA 0.101 4.393 4.550 -0.430 0.000 0.322 203 Y C 1.664 177.512 175.900 -0.087 0.000 1.275 203 Y CA -0.614 57.419 58.100 -0.113 0.000 1.307 203 Y CB 0.760 39.090 38.460 -0.217 0.000 1.282 203 Y HN 0.468 nan 8.280 nan 0.000 0.509 204 E N 0.398 120.629 120.200 0.052 0.000 2.208 204 E HA -0.006 4.085 4.350 -0.432 0.000 0.193 204 E C -0.344 176.274 176.600 0.030 0.000 0.988 204 E CA 0.761 57.177 56.400 0.028 0.000 0.828 204 E CB 0.173 29.877 29.700 0.007 0.000 0.763 204 E HN 0.524 nan 8.360 nan 0.000 0.478 205 S N -2.896 112.800 115.700 -0.007 0.000 2.596 205 S HA 0.679 4.890 4.470 -0.432 0.000 0.270 205 S C 0.702 175.149 174.600 -0.256 0.000 1.155 205 S CA -0.453 57.705 58.200 -0.069 0.000 0.827 205 S CB 1.172 64.355 63.200 -0.030 0.000 1.130 205 S HN -0.024 nan 8.310 nan 0.000 0.467 206 A N 1.400 124.030 122.820 -0.317 0.000 1.902 206 A HA 0.286 4.347 4.320 -0.432 0.000 0.217 206 A C 2.327 179.622 177.584 -0.482 0.000 1.181 206 A CA 1.950 53.653 52.037 -0.557 0.000 0.623 206 A CB -1.632 17.156 19.000 -0.354 0.000 0.818 206 A HN 1.609 nan 8.150 nan 0.000 0.443 207 A N -0.039 122.636 122.820 -0.242 0.000 1.883 207 A HA -0.234 3.827 4.320 -0.432 0.000 0.217 207 A C 1.927 179.359 177.584 -0.253 0.000 1.186 207 A CA 1.846 53.773 52.037 -0.183 0.000 0.624 207 A CB -0.607 18.343 19.000 -0.083 0.000 0.822 207 A HN 0.651 nan 8.150 nan 0.000 0.444 208 E N -0.472 119.580 120.200 -0.247 0.000 2.077 208 E HA -0.082 4.009 4.350 -0.432 0.000 0.193 208 E C 2.334 178.607 176.600 -0.544 0.000 0.989 208 E CA 0.904 57.171 56.400 -0.223 0.000 0.800 208 E CB -0.279 29.410 29.700 -0.018 0.000 0.746 208 E HN 0.632 nan 8.360 nan 0.000 0.452 209 A N 1.210 123.477 122.820 -0.921 0.000 1.873 209 A HA -0.156 3.905 4.320 -0.432 0.000 0.215 209 A C 2.175 179.132 177.584 -1.046 0.000 1.186 209 A CA 1.011 52.132 52.037 -1.527 0.000 0.616 209 A CB -0.568 17.239 19.000 -1.988 0.000 0.823 209 A HN 0.132 nan 8.150 nan 0.000 0.442 210 I N -0.690 119.391 120.570 -0.815 0.000 2.286 210 I HA -0.281 3.630 4.170 -0.432 0.000 0.248 210 I C 2.746 178.694 176.117 -0.281 0.000 1.115 210 I CA 1.767 62.828 61.300 -0.398 0.000 1.392 210 I CB -0.268 37.607 38.000 -0.208 0.000 1.065 210 I HN 0.401 nan 8.210 nan 0.000 0.418 211 Q N 1.400 121.029 119.800 -0.286 0.000 2.079 211 Q HA -0.137 3.944 4.340 -0.432 0.000 0.200 211 Q C 2.186 178.067 176.000 -0.198 0.000 0.974 211 Q CA 2.158 57.849 55.803 -0.187 0.000 0.840 211 Q CB -0.340 28.311 28.738 -0.145 0.000 0.898 211 Q HN 0.475 nan 8.270 nan 0.000 0.430 212 A N -0.576 122.062 122.820 -0.302 0.000 1.978 212 A HA -0.124 3.937 4.320 -0.432 0.000 0.220 212 A C 2.233 179.678 177.584 -0.231 0.000 1.170 212 A CA 1.618 53.499 52.037 -0.259 0.000 0.636 212 A CB -0.699 18.053 19.000 -0.412 0.000 0.810 212 A HN 0.277 nan 8.150 nan 0.000 0.448 213 V N -0.015 119.750 119.914 -0.248 0.000 2.427 213 V HA -0.224 3.637 4.120 -0.432 0.000 0.248 213 V C 2.567 178.595 176.094 -0.110 0.000 1.051 213 V CA 2.064 64.265 62.300 -0.165 0.000 1.048 213 V CB -0.760 31.002 31.823 -0.101 0.000 0.666 213 V HN 0.553 nan 8.190 nan 0.000 0.456 214 R N 0.134 120.574 120.500 -0.099 0.000 2.115 214 R HA -0.081 4.000 4.340 -0.432 0.000 0.226 214 R C 1.385 177.648 176.300 -0.061 0.000 1.100 214 R CA 1.277 57.339 56.100 -0.063 0.000 0.980 214 R CB -0.272 29.995 30.300 -0.055 0.000 0.875 214 R HN 0.457 nan 8.270 nan 0.000 0.445 215 D N 0.387 120.739 120.400 -0.080 0.000 2.328 215 D HA 0.020 4.401 4.640 -0.432 0.000 0.226 215 D C -0.066 176.187 176.300 -0.078 0.000 1.066 215 D CA 0.154 54.114 54.000 -0.066 0.000 0.861 215 D CB -0.065 40.697 40.800 -0.062 0.000 0.912 215 D HN 0.101 nan 8.370 nan 0.000 0.521 216 N N 0.376 119.011 118.700 -0.108 0.000 2.714 216 N HA -0.202 4.279 4.740 -0.432 0.000 0.250 216 N C 0.812 176.188 175.510 -0.224 0.000 1.117 216 N CA 0.533 53.492 53.050 -0.152 0.000 0.719 216 N CB -0.573 37.874 38.487 -0.067 0.000 1.081 216 N HN 0.386 nan 8.380 nan 0.000 0.557 217 K N -0.361 119.921 120.400 -0.196 0.000 2.334 217 K HA 0.126 4.187 4.320 -0.432 0.000 0.195 217 K C 0.568 177.041 176.600 -0.212 0.000 1.045 217 K CA 0.185 56.382 56.287 -0.150 0.000 1.004 217 K CB 0.516 32.989 32.500 -0.044 0.000 0.837 217 K HN 0.129 nan 8.250 nan 0.000 0.510 218 L N 0.126 121.172 121.223 -0.294 0.000 2.409 218 L HA 0.281 4.361 4.340 -0.432 0.000 0.272 218 L C 0.183 176.800 176.870 -0.423 0.000 0.980 218 L CA -0.269 54.402 54.840 -0.282 0.000 0.826 218 L CB 1.650 43.591 42.059 -0.196 0.000 1.268 218 L HN 0.020 nan 8.230 nan 0.000 0.407 219 H N 3.386 122.287 119.070 -0.281 0.000 2.497 219 H HA 0.640 4.936 4.556 -0.432 0.000 0.282 219 H C 0.062 175.189 175.328 -0.334 0.000 1.003 219 H CA 0.673 56.452 56.048 -0.448 0.000 1.307 219 H CB 0.393 29.512 29.762 -1.072 0.000 1.437 219 H HN 0.614 nan 8.280 nan 0.000 0.544 220 A N 0.511 123.269 122.820 -0.103 0.000 2.517 220 A HA 0.444 4.505 4.320 -0.432 0.000 0.297 220 A C -1.928 175.804 177.584 0.247 0.000 1.050 220 A CA -0.599 51.515 52.037 0.130 0.000 0.694 220 A CB 1.052 20.207 19.000 0.259 0.000 1.277 220 A HN 0.131 nan 8.150 nan 0.000 0.400 221 F N 3.388 123.379 119.950 0.068 0.000 2.477 221 F HA 0.716 4.978 4.527 -0.441 0.000 0.335 221 F C -0.919 174.980 175.800 0.165 0.000 1.130 221 F CA -1.598 56.433 58.000 0.051 0.000 0.948 221 F CB 0.955 39.907 39.000 -0.079 0.000 1.154 221 F HN 0.450 nan 8.300 nan 0.000 0.439 222 I N 6.838 127.359 120.570 -0.081 0.000 2.315 222 I HA 0.278 4.189 4.170 -0.432 0.000 0.291 222 I C -0.531 175.463 176.117 -0.205 0.000 1.006 222 I CA -0.137 61.155 61.300 -0.013 0.000 1.265 222 I CB 0.832 39.019 38.000 0.312 0.000 1.387 222 I HN 0.664 nan 8.210 nan 0.000 0.475 223 W N 4.523 125.522 121.300 -0.501 0.000 2.803 223 W HA 0.186 4.637 4.660 -0.349 0.000 0.424 223 W C -1.255 175.084 176.519 -0.300 0.000 1.092 223 W CA -0.701 56.360 57.345 -0.474 0.000 1.184 223 W CB 1.548 30.522 29.460 -0.809 0.000 1.470 223 W HN 0.232 nan 8.180 nan 0.000 0.598 224 D N 1.380 121.471 120.400 -0.516 0.000 2.458 224 D HA 0.026 4.407 4.640 -0.432 0.000 0.243 224 D C 1.479 177.671 176.300 -0.180 0.000 1.146 224 D CA 0.865 54.607 54.000 -0.429 0.000 0.877 224 D CB 1.670 42.194 40.800 -0.460 0.000 1.176 224 D HN 0.360 nan 8.370 nan 0.000 0.461 225 S N 2.100 117.675 115.700 -0.209 0.000 2.402 225 S HA -0.172 4.039 4.470 -0.432 0.000 0.229 225 S C 1.886 176.481 174.600 -0.009 0.000 1.021 225 S CA 0.761 58.899 58.200 -0.102 0.000 0.974 225 S CB -0.123 62.986 63.200 -0.150 0.000 0.800 225 S HN 0.485 nan 8.310 nan 0.000 0.484 226 A N 1.062 123.865 122.820 -0.028 0.000 2.019 226 A HA 0.102 4.163 4.320 -0.432 0.000 0.219 226 A C 2.292 180.067 177.584 0.318 0.000 1.164 226 A CA 1.599 53.729 52.037 0.156 0.000 0.644 226 A CB -0.732 18.395 19.000 0.212 0.000 0.805 226 A HN 0.477 nan 8.150 nan 0.000 0.449 227 V N -0.477 119.589 119.914 0.252 0.000 2.492 227 V HA -0.070 3.791 4.120 -0.432 0.000 0.241 227 V C 2.423 178.719 176.094 0.337 0.000 1.041 227 V CA 1.227 63.727 62.300 0.334 0.000 1.057 227 V CB -0.578 31.439 31.823 0.323 0.000 0.711 227 V HN 0.533 nan 8.190 nan 0.000 0.468 228 L N -0.116 121.262 121.223 0.257 0.000 2.131 228 L HA -0.180 3.901 4.340 -0.432 0.000 0.210 228 L C 2.511 179.483 176.870 0.169 0.000 1.092 228 L CA 1.616 56.584 54.840 0.214 0.000 0.759 228 L CB -0.611 41.537 42.059 0.148 0.000 0.903 228 L HN 0.415 nan 8.230 nan 0.000 0.435 229 E N -0.282 120.014 120.200 0.159 0.000 2.110 229 E HA -0.248 3.843 4.350 -0.432 0.000 0.193 229 E C 1.988 178.693 176.600 0.174 0.000 0.988 229 E CA 1.346 57.828 56.400 0.137 0.000 0.804 229 E CB -0.103 29.670 29.700 0.121 0.000 0.745 229 E HN 0.379 nan 8.360 nan 0.000 0.458 230 F N 2.167 122.175 119.950 0.096 0.000 2.084 230 F HA -0.142 4.128 4.527 -0.427 0.000 0.296 230 F C 2.136 177.996 175.800 0.100 0.000 1.111 230 F CA 1.239 59.297 58.000 0.097 0.000 1.224 230 F CB 0.013 39.070 39.000 0.095 0.000 0.991 230 F HN -0.148 nan 8.300 nan 0.000 0.471 231 E N 0.794 121.017 120.200 0.038 0.000 2.130 231 E HA -0.233 3.858 4.350 -0.432 0.000 0.196 231 E C 2.380 178.919 176.600 -0.101 0.000 0.998 231 E CA 1.278 57.637 56.400 -0.069 0.000 0.806 231 E CB -0.902 28.868 29.700 0.118 0.000 0.738 231 E HN 0.520 nan 8.360 nan 0.000 0.459 232 A N 1.396 124.202 122.820 -0.023 0.000 1.898 232 A HA -0.163 3.898 4.320 -0.432 0.000 0.216 232 A C 2.397 179.948 177.584 -0.056 0.000 1.181 232 A CA 2.093 54.123 52.037 -0.013 0.000 0.620 232 A CB -0.600 18.419 19.000 0.032 0.000 0.819 232 A HN 0.345 nan 8.150 nan 0.000 0.442 233 S N -0.967 114.681 115.700 -0.086 0.000 2.442 233 S HA -0.158 4.053 4.470 -0.432 0.000 0.236 233 S C 1.654 176.166 174.600 -0.147 0.000 1.007 233 S CA 1.314 59.461 58.200 -0.088 0.000 0.965 233 S CB -0.256 62.914 63.200 -0.050 0.000 0.773 233 S HN 0.551 nan 8.310 nan 0.000 0.504 234 Q N 0.921 120.565 119.800 -0.259 0.000 2.376 234 Q HA 0.288 4.369 4.340 -0.432 0.000 0.206 234 Q C -0.076 175.858 176.000 -0.111 0.000 0.921 234 Q CA 0.732 56.397 55.803 -0.230 0.000 0.911 234 Q CB 0.138 28.642 28.738 -0.390 0.000 1.032 234 Q HN 0.646 nan 8.270 nan 0.000 0.510 235 K N -0.149 120.199 120.400 -0.087 0.000 2.502 235 K HA 0.289 4.350 4.320 -0.432 0.000 0.254 235 K C 0.191 176.776 176.600 -0.024 0.000 0.947 235 K CA -0.375 55.886 56.287 -0.043 0.000 0.834 235 K CB 1.723 34.201 32.500 -0.037 0.000 1.112 235 K HN -0.130 nan 8.250 nan 0.000 0.427 236 C N 1.495 120.787 119.300 -0.013 0.000 2.419 236 C HA -0.109 4.092 4.460 -0.432 0.000 0.283 236 C C 1.722 176.714 174.990 0.005 0.000 1.373 236 C CA 1.055 60.071 59.018 -0.003 0.000 1.781 236 C CB -0.707 27.034 27.740 0.001 0.000 1.886 236 C HN 0.891 nan 8.230 nan 0.000 0.520 237 D N -0.785 119.616 120.400 0.003 0.000 2.328 237 D HA 0.069 4.450 4.640 -0.432 0.000 0.226 237 D C 0.111 176.421 176.300 0.015 0.000 1.066 237 D CA 0.454 54.460 54.000 0.010 0.000 0.861 237 D CB 0.027 40.830 40.800 0.004 0.000 0.912 237 D HN 0.232 nan 8.370 nan 0.000 0.521 238 L N 0.885 122.116 121.223 0.014 0.000 2.370 238 L HA 0.523 4.604 4.340 -0.432 0.000 0.266 238 L C -0.287 176.603 176.870 0.033 0.000 1.002 238 L CA -1.326 53.530 54.840 0.026 0.000 0.818 238 L CB 2.164 44.234 42.059 0.018 0.000 1.325 238 L HN 0.052 nan 8.230 nan 0.000 0.418 239 V N -1.565 118.380 119.914 0.052 0.000 3.178 239 V HA 0.875 4.736 4.120 -0.432 0.000 0.302 239 V C -0.435 175.703 176.094 0.074 0.000 1.262 239 V CA -0.591 61.742 62.300 0.055 0.000 1.030 239 V CB 1.823 33.677 31.823 0.052 0.000 1.074 239 V HN 0.831 nan 8.190 nan 0.000 0.438 240 T N -0.364 114.231 114.554 0.069 0.000 2.934 240 T HA 0.790 4.881 4.350 -0.432 0.000 0.283 240 T C -0.083 174.662 174.700 0.075 0.000 1.005 240 T CA -0.106 62.041 62.100 0.078 0.000 1.041 240 T CB 1.593 70.501 68.868 0.067 0.000 1.042 240 T HN 1.555 nan 8.240 nan 0.000 0.505 241 T N -0.224 114.382 114.554 0.087 0.000 2.894 241 T HA 0.649 4.740 4.350 -0.432 0.000 0.309 241 T C 0.041 174.793 174.700 0.086 0.000 1.208 241 T CA 0.817 62.965 62.100 0.078 0.000 1.016 241 T CB 0.765 69.683 68.868 0.084 0.000 1.192 241 T HN 2.030 nan 8.240 nan 0.000 0.491 242 G N 2.446 111.286 108.800 0.066 0.000 2.795 242 G HA2 -0.092 3.609 3.960 -0.432 0.000 0.664 242 G HA3 -0.092 3.609 3.960 -0.432 0.000 0.664 242 G C -0.696 174.254 174.900 0.084 0.000 1.381 242 G CA -0.408 44.734 45.100 0.071 0.000 0.853 242 G HN 0.904 nan 8.290 nan 0.000 0.545 243 E N -0.591 119.664 120.200 0.091 0.000 2.373 243 E HA 0.399 4.490 4.350 -0.432 0.000 0.263 243 E C 0.808 177.503 176.600 0.159 0.000 1.073 243 E CA -0.449 56.006 56.400 0.092 0.000 0.894 243 E CB 0.759 30.504 29.700 0.075 0.000 1.008 243 E HN 0.441 nan 8.360 nan 0.000 0.420 244 L N 3.325 124.598 121.223 0.083 0.000 2.439 244 L HA 0.276 4.357 4.340 -0.432 0.000 0.269 244 L C -0.051 176.899 176.870 0.134 0.000 1.179 244 L CA -0.080 54.773 54.840 0.021 0.000 0.828 244 L CB -0.159 41.842 42.059 -0.096 0.000 1.106 244 L HN 0.473 nan 8.230 nan 0.000 0.467 245 F N 0.556 120.499 119.950 -0.011 0.000 2.603 245 F HA 0.567 4.847 4.527 -0.412 0.000 0.317 245 F C -0.206 175.609 175.800 0.024 0.000 1.066 245 F CA -1.417 56.598 58.000 0.025 0.000 0.941 245 F CB 0.923 39.964 39.000 0.068 0.000 1.291 245 F HN 0.340 nan 8.300 nan 0.000 0.472 246 F N 1.839 121.754 119.950 -0.057 0.000 2.797 246 F HA -0.193 4.090 4.527 -0.407 0.000 0.273 246 F C -0.088 175.515 175.800 -0.329 0.000 1.020 246 F CA -0.279 57.552 58.000 -0.282 0.000 0.961 246 F CB -0.754 37.812 39.000 -0.723 0.000 1.020 246 F HN 0.750 nan 8.300 nan 0.000 0.840 247 R N 1.962 122.399 120.500 -0.105 0.000 2.643 247 R HA 0.564 4.645 4.340 -0.432 0.000 0.270 247 R C 0.597 176.697 176.300 -0.333 0.000 1.061 247 R CA 0.748 56.697 56.100 -0.252 0.000 1.107 247 R CB 0.961 31.184 30.300 -0.128 0.000 0.999 247 R HN 0.623 nan 8.270 nan 0.000 0.460 248 S N -0.268 115.165 115.700 -0.445 0.000 2.661 248 S HA 0.687 4.898 4.470 -0.432 0.000 0.268 248 S C -0.661 173.654 174.600 -0.476 0.000 1.162 248 S CA -0.852 57.075 58.200 -0.455 0.000 0.817 248 S CB 1.803 64.581 63.200 -0.703 0.000 1.141 248 S HN 0.677 nan 8.310 nan 0.000 0.477 249 G N -0.252 108.263 108.800 -0.476 0.000 2.498 249 G HA2 0.698 4.399 3.960 -0.432 0.000 0.312 249 G HA3 0.698 4.399 3.960 -0.432 0.000 0.312 249 G C -1.754 172.822 174.900 -0.540 0.000 1.230 249 G CA -0.668 44.062 45.100 -0.615 0.000 0.968 249 G HN 0.370 nan 8.290 nan 0.000 0.481 250 F N 0.282 119.773 119.950 -0.764 0.000 2.436 250 F HA 0.755 5.051 4.527 -0.385 0.000 0.340 250 F C 0.783 176.003 175.800 -0.968 0.000 1.113 250 F CA -1.372 56.109 58.000 -0.866 0.000 1.022 250 F CB 1.930 40.233 39.000 -1.162 0.000 1.128 250 F HN 0.627 nan 8.300 nan 0.000 0.466 251 G N 2.814 111.505 108.800 -0.183 0.000 2.642 251 G HA2 0.631 4.332 3.960 -0.432 0.000 0.293 251 G HA3 0.631 4.332 3.960 -0.432 0.000 0.293 251 G C -1.242 173.932 174.900 0.457 0.000 1.341 251 G CA -0.862 44.323 45.100 0.143 0.000 0.916 251 G HN 0.480 nan 8.290 nan 0.000 0.474 252 I N 1.204 122.043 120.570 0.448 0.000 2.496 252 I HA 0.315 4.226 4.170 -0.432 0.000 0.285 252 I C 1.164 177.356 176.117 0.125 0.000 1.080 252 I CA -0.088 61.373 61.300 0.267 0.000 1.404 252 I CB 1.122 39.230 38.000 0.179 0.000 1.403 252 I HN 0.466 nan 8.210 nan 0.000 0.539 253 G N 7.070 115.857 108.800 -0.022 0.000 2.356 253 G HA2 0.698 4.399 3.960 -0.432 0.000 0.298 253 G HA3 0.698 4.399 3.960 -0.432 0.000 0.298 253 G C -0.635 174.159 174.900 -0.178 0.000 1.145 253 G CA -0.543 44.391 45.100 -0.277 0.000 0.850 253 G HN 0.517 nan 8.290 nan 0.000 0.487 254 M N 0.796 120.277 119.600 -0.199 0.000 2.575 254 M HA 0.415 4.636 4.480 -0.432 0.000 0.284 254 M C 0.080 176.310 176.300 -0.116 0.000 1.253 254 M CA -0.813 54.446 55.300 -0.068 0.000 0.861 254 M CB 2.940 35.568 32.600 0.047 0.000 1.733 254 M HN 0.398 nan 8.290 nan 0.000 0.462 255 R N 1.083 121.545 120.500 -0.064 0.000 2.694 255 R HA 0.241 4.322 4.340 -0.432 0.000 0.268 255 R C -0.377 175.872 176.300 -0.085 0.000 1.061 255 R CA -0.196 55.855 56.100 -0.081 0.000 1.133 255 R CB 0.453 30.720 30.300 -0.056 0.000 1.020 255 R HN 0.512 nan 8.270 nan 0.000 0.475 256 K N 1.902 122.255 120.400 -0.078 0.000 2.518 256 K HA -0.134 3.927 4.320 -0.432 0.000 0.276 256 K C -0.221 176.332 176.600 -0.078 0.000 0.974 256 K CA 0.497 56.744 56.287 -0.066 0.000 0.986 256 K CB 0.187 32.656 32.500 -0.052 0.000 0.901 256 K HN 0.606 nan 8.250 nan 0.000 0.497 257 D N 0.357 120.715 120.400 -0.070 0.000 2.772 257 D HA -0.159 4.222 4.640 -0.432 0.000 0.233 257 D C -0.367 175.848 176.300 -0.142 0.000 1.143 257 D CA 0.980 54.928 54.000 -0.086 0.000 0.700 257 D CB -1.146 39.607 40.800 -0.080 0.000 1.076 257 D HN 0.455 nan 8.370 nan 0.000 0.430 258 S N 0.561 116.169 115.700 -0.153 0.000 2.549 258 S HA 0.313 4.524 4.470 -0.432 0.000 0.279 258 S C -0.813 173.610 174.600 -0.296 0.000 1.321 258 S CA -0.972 57.060 58.200 -0.280 0.000 1.054 258 S CB 1.391 64.486 63.200 -0.175 0.000 0.899 258 S HN -0.017 nan 8.310 nan 0.000 0.497 259 P HA 0.037 nan 4.420 nan 0.000 0.237 259 P C 0.710 177.880 177.300 -0.217 0.000 1.178 259 P CA 0.590 63.471 63.100 -0.364 0.000 0.766 259 P CB 0.048 31.483 31.700 -0.442 0.000 0.876 260 W N 0.679 121.960 121.300 -0.032 0.000 2.812 260 W HA 0.233 4.634 4.660 -0.432 0.000 0.263 260 W C 2.085 178.604 176.519 -0.001 0.000 1.284 260 W CA -0.125 57.204 57.345 -0.026 0.000 1.430 260 W CB -0.974 28.432 29.460 -0.089 0.000 1.088 260 W HN 0.076 nan 8.180 nan 0.000 0.623 261 K N 1.265 121.769 120.400 0.173 0.000 2.015 261 K HA -0.328 3.733 4.320 -0.432 0.000 0.216 261 K C 2.143 178.812 176.600 0.115 0.000 1.052 261 K CA 2.404 58.767 56.287 0.127 0.000 0.937 261 K CB -0.212 32.328 32.500 0.068 0.000 0.719 261 K HN -0.107 nan 8.250 nan 0.000 0.446 262 Q N 1.074 120.926 119.800 0.087 0.000 2.045 262 Q HA -0.178 3.903 4.340 -0.432 0.000 0.206 262 Q C 1.433 177.490 176.000 0.095 0.000 0.991 262 Q CA 2.449 58.300 55.803 0.080 0.000 0.851 262 Q CB -0.298 28.474 28.738 0.057 0.000 0.911 262 Q HN 0.486 nan 8.270 nan 0.000 0.418 263 N N -1.179 117.589 118.700 0.113 0.000 2.331 263 N HA -0.094 4.387 4.740 -0.432 0.000 0.180 263 N C 1.596 177.177 175.510 0.119 0.000 1.019 263 N CA 0.836 53.953 53.050 0.112 0.000 0.881 263 N CB 0.167 38.730 38.487 0.128 0.000 0.972 263 N HN 0.057 nan 8.380 nan 0.000 0.435 264 V N 0.481 120.482 119.914 0.146 0.000 2.307 264 V HA -0.195 3.666 4.120 -0.432 0.000 0.245 264 V C 2.185 178.358 176.094 0.130 0.000 1.045 264 V CA 1.554 63.937 62.300 0.139 0.000 1.024 264 V CB -0.390 31.524 31.823 0.153 0.000 0.651 264 V HN 0.249 nan 8.190 nan 0.000 0.449 265 S N -0.123 115.656 115.700 0.132 0.000 2.368 265 S HA -0.090 4.121 4.470 -0.432 0.000 0.225 265 S C 1.898 176.571 174.600 0.122 0.000 1.030 265 S CA 1.408 59.689 58.200 0.135 0.000 0.999 265 S CB -0.319 62.954 63.200 0.121 0.000 0.844 265 S HN 0.447 nan 8.310 nan 0.000 0.459 266 L N 0.795 122.078 121.223 0.099 0.000 2.083 266 L HA -0.100 3.981 4.340 -0.432 0.000 0.209 266 L C 2.704 179.619 176.870 0.074 0.000 1.083 266 L CA 1.209 56.099 54.840 0.083 0.000 0.752 266 L CB -0.592 41.506 42.059 0.066 0.000 0.899 266 L HN 0.340 nan 8.230 nan 0.000 0.433 267 S N 0.264 116.000 115.700 0.061 0.000 2.355 267 S HA -0.139 4.072 4.470 -0.432 0.000 0.222 267 S C 1.982 176.605 174.600 0.039 0.000 1.031 267 S CA 1.067 59.278 58.200 0.018 0.000 0.993 267 S CB -0.168 63.025 63.200 -0.012 0.000 0.859 267 S HN 0.285 nan 8.310 nan 0.000 0.453 268 I N 1.190 121.818 120.570 0.097 0.000 2.226 268 I HA -0.173 3.738 4.170 -0.432 0.000 0.245 268 I C 2.222 178.470 176.117 0.219 0.000 1.100 268 I CA 1.077 62.468 61.300 0.152 0.000 1.374 268 I CB -0.310 37.831 38.000 0.234 0.000 1.057 268 I HN 0.317 nan 8.210 nan 0.000 0.413 269 L N 0.306 121.666 121.223 0.227 0.000 2.046 269 L HA -0.230 3.851 4.340 -0.432 0.000 0.208 269 L C 2.573 179.568 176.870 0.208 0.000 1.077 269 L CA 1.204 56.200 54.840 0.259 0.000 0.747 269 L CB -0.497 41.666 42.059 0.173 0.000 0.896 269 L HN 0.145 nan 8.230 nan 0.000 0.432 270 K N 0.045 120.522 120.400 0.129 0.000 2.097 270 K HA -0.113 3.948 4.320 -0.432 0.000 0.206 270 K C 2.170 178.831 176.600 0.101 0.000 1.049 270 K CA 1.523 57.865 56.287 0.091 0.000 0.933 270 K CB -0.199 32.324 32.500 0.038 0.000 0.717 270 K HN 0.052 nan 8.250 nan 0.000 0.442 271 S N -0.182 115.570 115.700 0.087 0.000 2.402 271 S HA -0.094 4.117 4.470 -0.432 0.000 0.229 271 S C 1.573 176.258 174.600 0.141 0.000 1.021 271 S CA 0.751 59.026 58.200 0.124 0.000 0.974 271 S CB -0.389 62.897 63.200 0.144 0.000 0.800 271 S HN 0.391 nan 8.310 nan 0.000 0.484 272 H N 1.182 120.371 119.070 0.199 0.000 2.462 272 H HA 0.083 4.376 4.556 -0.437 0.000 0.292 272 H C 1.689 177.102 175.328 0.141 0.000 1.049 272 H CA 1.041 57.204 56.048 0.191 0.000 1.334 272 H CB 0.112 29.998 29.762 0.207 0.000 1.404 272 H HN 0.569 nan 8.280 nan 0.000 0.544 273 E N 0.125 120.465 120.200 0.233 0.000 2.400 273 E HA -0.028 4.063 4.350 -0.432 0.000 0.195 273 E C 1.163 177.834 176.600 0.118 0.000 1.012 273 E CA 0.310 56.802 56.400 0.153 0.000 0.875 273 E CB 0.131 29.904 29.700 0.122 0.000 0.859 273 E HN 0.652 nan 8.360 nan 0.000 0.498 274 N N -0.869 117.905 118.700 0.124 0.000 2.214 274 N HA 0.110 4.591 4.740 -0.432 0.000 0.214 274 N C 1.094 176.674 175.510 0.117 0.000 1.132 274 N CA 0.363 53.475 53.050 0.104 0.000 0.856 274 N CB 1.075 39.614 38.487 0.086 0.000 1.020 274 N HN 0.102 nan 8.380 nan 0.000 0.509 275 G N 1.012 109.889 108.800 0.128 0.000 2.225 275 G HA2 -0.384 3.317 3.960 -0.432 0.000 0.254 275 G HA3 -0.384 3.317 3.960 -0.432 0.000 0.254 275 G C 0.343 175.303 174.900 0.100 0.000 0.988 275 G CA 0.294 45.456 45.100 0.103 0.000 0.625 275 G HN 0.402 nan 8.290 nan 0.000 0.527 276 F N 0.680 120.631 119.950 0.001 0.000 2.095 276 F HA 0.120 4.387 4.527 -0.433 0.000 0.298 276 F C 2.555 178.325 175.800 -0.050 0.000 1.104 276 F CA 2.757 60.738 58.000 -0.032 0.000 1.232 276 F CB -0.159 38.812 39.000 -0.048 0.000 0.987 276 F HN 0.213 nan 8.300 nan 0.000 0.475 277 M N 1.214 120.829 119.600 0.026 0.000 2.175 277 M HA -0.052 4.169 4.480 -0.432 0.000 0.264 277 M C 2.326 178.623 176.300 -0.005 0.000 1.063 277 M CA 2.163 57.435 55.300 -0.046 0.000 1.119 277 M CB -1.154 31.422 32.600 -0.041 0.000 1.377 277 M HN 0.319 nan 8.290 nan 0.000 0.415 278 E N -0.261 119.961 120.200 0.037 0.000 2.110 278 E HA -0.207 3.884 4.350 -0.432 0.000 0.193 278 E C 1.721 178.309 176.600 -0.021 0.000 0.988 278 E CA 1.799 58.232 56.400 0.056 0.000 0.804 278 E CB -1.117 28.623 29.700 0.066 0.000 0.745 278 E HN 0.632 nan 8.360 nan 0.000 0.458 279 D N 0.118 120.443 120.400 -0.124 0.000 2.144 279 D HA -0.052 4.329 4.640 -0.432 0.000 0.200 279 D C 2.122 178.280 176.300 -0.236 0.000 0.978 279 D CA 0.830 54.718 54.000 -0.187 0.000 0.833 279 D CB -0.035 40.612 40.800 -0.254 0.000 0.961 279 D HN 0.397 nan 8.370 nan 0.000 0.470 280 L N 0.907 121.922 121.223 -0.347 0.000 2.093 280 L HA -0.157 3.924 4.340 -0.432 0.000 0.208 280 L C 1.997 178.925 176.870 0.097 0.000 1.085 280 L CA 0.878 55.544 54.840 -0.290 0.000 0.755 280 L CB -0.249 41.298 42.059 -0.853 0.000 0.904 280 L HN -0.104 nan 8.230 nan 0.000 0.435 281 D N 0.449 120.955 120.400 0.177 0.000 2.104 281 D HA -0.183 4.198 4.640 -0.432 0.000 0.194 281 D C 2.173 178.567 176.300 0.157 0.000 0.994 281 D CA 1.318 55.486 54.000 0.280 0.000 0.830 281 D CB -0.053 40.884 40.800 0.229 0.000 0.959 281 D HN 0.255 nan 8.370 nan 0.000 0.452 282 K N -0.119 120.314 120.400 0.054 0.000 2.097 282 K HA -0.032 4.029 4.320 -0.432 0.000 0.205 282 K C 2.130 178.693 176.600 -0.062 0.000 1.050 282 K CA 1.068 57.358 56.287 0.005 0.000 0.938 282 K CB -0.058 32.427 32.500 -0.025 0.000 0.718 282 K HN 0.054 nan 8.250 nan 0.000 0.442 283 T N -0.262 114.195 114.554 -0.162 0.000 2.857 283 T HA -0.114 3.977 4.350 -0.432 0.000 0.266 283 T C 1.010 175.382 174.700 -0.546 0.000 1.048 283 T CA 1.120 62.966 62.100 -0.423 0.000 1.139 283 T CB -0.123 68.364 68.868 -0.635 0.000 0.874 283 T HN 0.394 nan 8.240 nan 0.000 0.455 284 W N 0.798 122.123 121.300 0.042 0.000 3.220 284 W HA 0.530 4.943 4.660 -0.412 0.000 0.328 284 W C 0.112 176.702 176.519 0.118 0.000 1.205 284 W CA -0.377 57.012 57.345 0.073 0.000 1.773 284 W CB 0.486 29.981 29.460 0.058 0.000 1.086 284 W HN -0.077 nan 8.180 nan 0.000 0.622 285 V N 0.000 120.082 119.914 0.279 0.000 2.409 285 V HA 0.000 3.861 4.120 -0.432 0.000 0.244 285 V CA 0.000 62.486 62.300 0.311 0.000 1.235 285 V CB 0.000 31.997 31.823 0.290 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556