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 1f1e_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELPKAAIERI FRQGIGERRL SQDAKDTIYD FVPTXAEYVA NAAKSVLDAS DATA SEQUENCE GKKTLXEEHL KALADVLXVE GVEDYDGELF GRATVRRILK RAGIERASSD DATA SEQUENCE AVDLYNKLIC RATEELGEKA AEYADEDGRK TVQGEDVEKA ITYSXPKGGE DATA SEQUENCE L 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.531 176.600 -0.114 0.000 1.382 4 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 4 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 5 L N 2.025 123.132 121.223 -0.193 0.000 2.477 5 L HA 0.391 4.788 4.340 0.096 0.000 0.272 5 L C -2.012 174.803 176.870 -0.092 0.000 1.157 5 L CA -1.449 53.217 54.840 -0.290 0.000 0.889 5 L CB 0.463 42.205 42.059 -0.529 0.000 1.158 5 L HN 0.473 nan 8.230 nan 0.000 0.473 6 P HA 0.132 nan 4.420 nan 0.000 0.275 6 P C 0.076 177.412 177.300 0.060 0.000 1.227 6 P CA -0.404 62.718 63.100 0.038 0.000 0.781 6 P CB 0.821 32.570 31.700 0.082 0.000 0.906 7 K N 2.018 122.364 120.400 -0.090 0.000 2.097 7 K HA -0.153 4.225 4.320 0.096 0.000 0.206 7 K C 1.920 178.543 176.600 0.038 0.000 1.049 7 K CA 1.731 57.883 56.287 -0.225 0.000 0.933 7 K CB -0.487 31.537 32.500 -0.794 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 A N 1.435 124.279 122.820 0.040 0.000 1.933 8 A HA -0.127 4.250 4.320 0.096 0.000 0.218 8 A C 2.334 180.001 177.584 0.140 0.000 1.175 8 A CA 1.865 53.962 52.037 0.101 0.000 0.628 8 A CB -0.596 18.442 19.000 0.063 0.000 0.814 8 A HN 0.342 nan 8.150 nan 0.000 0.444 9 A N -0.012 122.904 122.820 0.161 0.000 1.897 9 A HA 0.005 4.383 4.320 0.096 0.000 0.215 9 A C 2.080 179.783 177.584 0.197 0.000 1.181 9 A CA 1.269 53.399 52.037 0.156 0.000 0.620 9 A CB -0.585 18.539 19.000 0.207 0.000 0.821 9 A HN 0.471 nan 8.150 nan 0.000 0.443 10 I N -0.350 120.437 120.570 0.363 0.000 2.151 10 I HA -0.334 3.893 4.170 0.096 0.000 0.243 10 I C 2.605 178.910 176.117 0.313 0.000 1.080 10 I CA 2.102 63.635 61.300 0.388 0.000 1.339 10 I CB -0.387 37.862 38.000 0.416 0.000 1.039 10 I HN 0.543 nan 8.210 nan 0.000 0.409 11 E N 1.143 121.537 120.200 0.323 0.000 2.051 11 E HA -0.237 4.170 4.350 0.096 0.000 0.192 11 E C 2.408 179.140 176.600 0.220 0.000 0.991 11 E CA 1.170 57.727 56.400 0.262 0.000 0.799 11 E CB 0.044 29.901 29.700 0.261 0.000 0.748 11 E HN 0.376 nan 8.360 nan 0.000 0.449 12 R N 0.032 120.628 120.500 0.159 0.000 2.096 12 R HA -0.125 4.272 4.340 0.096 0.000 0.235 12 R C 2.478 178.838 176.300 0.101 0.000 1.127 12 R CA 1.467 57.631 56.100 0.106 0.000 0.968 12 R CB -0.296 30.041 30.300 0.060 0.000 0.861 12 R HN 0.306 nan 8.270 nan 0.000 0.440 13 I N -0.284 120.348 120.570 0.102 0.000 2.202 13 I HA -0.264 3.963 4.170 0.096 0.000 0.242 13 I C 2.178 178.383 176.117 0.148 0.000 1.091 13 I CA 1.141 62.492 61.300 0.085 0.000 1.368 13 I CB -0.268 37.726 38.000 -0.010 0.000 1.058 13 I HN 0.054 nan 8.210 nan 0.000 0.410 14 F N 1.627 121.616 119.950 0.065 0.000 2.126 14 F HA -0.242 4.338 4.527 0.087 0.000 0.299 14 F C 2.685 178.512 175.800 0.044 0.000 1.096 14 F CA 1.628 59.666 58.000 0.063 0.000 1.255 14 F CB -0.187 38.854 39.000 0.068 0.000 0.997 14 F HN -0.164 nan 8.300 nan 0.000 0.479 15 R N 0.129 120.736 120.500 0.180 0.000 2.189 15 R HA -0.152 4.245 4.340 0.096 0.000 0.223 15 R C 2.119 178.406 176.300 -0.023 0.000 1.092 15 R CA 1.220 57.360 56.100 0.066 0.000 0.989 15 R CB -0.211 30.161 30.300 0.120 0.000 0.876 15 R HN 0.474 nan 8.270 nan 0.000 0.457 16 Q N -1.402 118.390 119.800 -0.014 0.000 2.297 16 Q HA -0.113 4.285 4.340 0.096 0.000 0.208 16 Q C 1.610 177.569 176.000 -0.069 0.000 0.981 16 Q CA 1.335 57.122 55.803 -0.027 0.000 0.876 16 Q CB 0.057 28.800 28.738 0.007 0.000 0.921 16 Q HN 0.419 nan 8.270 nan 0.000 0.446 17 G N 0.700 109.412 108.800 -0.146 0.000 3.088 17 G HA2 0.070 4.087 3.960 0.096 0.000 0.217 17 G HA3 0.070 4.087 3.960 0.096 0.000 0.217 17 G C 1.158 175.937 174.900 -0.201 0.000 1.159 17 G CA -0.153 44.838 45.100 -0.182 0.000 0.760 17 G HN 0.445 nan 8.290 nan 0.000 0.550 18 I N -2.491 117.972 120.570 -0.180 0.000 3.904 18 I HA 0.444 4.671 4.170 0.096 0.000 0.333 18 I C 1.231 177.306 176.117 -0.070 0.000 1.361 18 I CA 0.119 61.340 61.300 -0.132 0.000 1.116 18 I CB -0.175 37.763 38.000 -0.104 0.000 1.028 18 I HN 0.126 nan 8.210 nan 0.000 0.398 19 G N 2.656 111.419 108.800 -0.061 0.000 2.634 19 G HA2 -0.497 3.520 3.960 0.096 0.000 0.309 19 G HA3 -0.497 3.520 3.960 0.096 0.000 0.309 19 G C 0.681 175.566 174.900 -0.024 0.000 1.265 19 G CA 1.206 46.282 45.100 -0.040 0.000 0.998 19 G HN 0.648 nan 8.290 nan 0.000 0.551 20 E N 0.737 120.925 120.200 -0.019 0.000 2.479 20 E HA 0.307 4.714 4.350 0.096 0.000 0.193 20 E C 1.399 177.997 176.600 -0.002 0.000 1.049 20 E CA 1.130 57.525 56.400 -0.009 0.000 0.870 20 E CB -0.163 29.531 29.700 -0.009 0.000 0.944 20 E HN 0.774 nan 8.360 nan 0.000 0.492 21 R N -0.402 120.096 120.500 -0.004 0.000 2.734 21 R HA 0.514 4.911 4.340 0.096 0.000 0.266 21 R C 1.013 177.326 176.300 0.021 0.000 1.044 21 R CA 0.373 56.477 56.100 0.007 0.000 1.128 21 R CB 0.281 30.584 30.300 0.005 0.000 1.010 21 R HN 0.445 nan 8.270 nan 0.000 0.461 22 R N 1.362 121.877 120.500 0.025 0.000 2.615 22 R HA 0.327 4.725 4.340 0.096 0.000 0.270 22 R C -0.574 175.754 176.300 0.047 0.000 1.081 22 R CA -0.360 55.760 56.100 0.032 0.000 1.154 22 R CB 0.114 30.428 30.300 0.024 0.000 1.063 22 R HN 0.475 nan 8.270 nan 0.000 0.519 23 L N 1.229 122.482 121.223 0.051 0.000 2.372 23 L HA 0.468 4.866 4.340 0.096 0.000 0.274 23 L C 0.390 177.273 176.870 0.023 0.000 0.988 23 L CA -0.232 54.644 54.840 0.059 0.000 0.833 23 L CB 1.944 44.056 42.059 0.090 0.000 1.236 23 L HN 0.972 nan 8.230 nan 0.000 0.410 24 S N 2.721 118.426 115.700 0.008 0.000 2.624 24 S HA 0.199 4.727 4.470 0.096 0.000 0.263 24 S C 0.819 175.397 174.600 -0.037 0.000 1.287 24 S CA -0.186 58.008 58.200 -0.009 0.000 0.990 24 S CB 1.110 64.303 63.200 -0.011 0.000 0.950 24 S HN 0.694 nan 8.310 nan 0.000 0.561 25 Q N 1.095 120.878 119.800 -0.027 0.000 2.124 25 Q HA -0.123 4.274 4.340 0.096 0.000 0.202 25 Q C 1.493 177.450 176.000 -0.071 0.000 0.977 25 Q CA 2.360 58.141 55.803 -0.037 0.000 0.850 25 Q CB -0.667 28.068 28.738 -0.005 0.000 0.901 25 Q HN 0.950 nan 8.270 nan 0.000 0.429 26 D N -0.954 119.411 120.400 -0.058 0.000 2.264 26 D HA -0.090 4.607 4.640 0.096 0.000 0.208 26 D C 1.471 177.702 176.300 -0.116 0.000 0.966 26 D CA 1.201 55.159 54.000 -0.069 0.000 0.864 26 D CB -0.540 40.232 40.800 -0.046 0.000 0.933 26 D HN 0.270 nan 8.370 nan 0.000 0.499 27 A N 1.081 123.821 122.820 -0.133 0.000 1.872 27 A HA -0.140 4.237 4.320 0.096 0.000 0.214 27 A C 2.165 179.536 177.584 -0.355 0.000 1.187 27 A CA 1.423 53.344 52.037 -0.193 0.000 0.614 27 A CB -0.424 18.507 19.000 -0.114 0.000 0.826 27 A HN 0.181 nan 8.150 nan 0.000 0.442 28 K N -0.193 119.985 120.400 -0.369 0.000 2.057 28 K HA -0.139 4.238 4.320 0.096 0.000 0.207 28 K C 1.529 177.632 176.600 -0.829 0.000 1.049 28 K CA 1.404 57.261 56.287 -0.716 0.000 0.931 28 K CB -0.263 31.906 32.500 -0.552 0.000 0.714 28 K HN 0.355 nan 8.250 nan 0.000 0.440 29 D N 0.368 120.550 120.400 -0.363 0.000 2.123 29 D HA -0.132 4.566 4.640 0.096 0.000 0.196 29 D C 1.877 178.103 176.300 -0.124 0.000 0.992 29 D CA 1.412 55.326 54.000 -0.143 0.000 0.833 29 D CB -0.378 40.393 40.800 -0.049 0.000 0.954 29 D HN 0.159 nan 8.370 nan 0.000 0.455 30 T N 1.498 115.946 114.554 -0.177 0.000 2.708 30 T HA -0.114 4.293 4.350 0.096 0.000 0.266 30 T C 2.206 176.854 174.700 -0.086 0.000 1.037 30 T CA 1.254 63.283 62.100 -0.118 0.000 1.146 30 T CB -0.296 68.483 68.868 -0.148 0.000 0.865 30 T HN 0.388 nan 8.240 nan 0.000 0.435 31 I N -1.711 118.707 120.570 -0.252 0.000 2.394 31 I HA -0.097 4.130 4.170 0.096 0.000 0.251 31 I C 2.079 178.224 176.117 0.047 0.000 1.136 31 I CA 1.399 62.596 61.300 -0.172 0.000 1.425 31 I CB -0.644 37.052 38.000 -0.507 0.000 1.079 31 I HN 0.079 nan 8.210 nan 0.000 0.425 32 Y N 1.908 122.201 120.300 -0.012 0.000 2.293 32 Y HA -0.120 4.489 4.550 0.098 0.000 0.291 32 Y C 2.294 178.204 175.900 0.017 0.000 1.137 32 Y CA 0.755 58.859 58.100 0.007 0.000 1.202 32 Y CB -0.971 37.488 38.460 -0.002 0.000 0.990 32 Y HN 0.271 nan 8.280 nan 0.000 0.537 33 D N -0.976 119.536 120.400 0.187 0.000 2.123 33 D HA -0.141 4.556 4.640 0.096 0.000 0.200 33 D C 2.060 178.436 176.300 0.127 0.000 0.976 33 D CA 0.906 54.982 54.000 0.127 0.000 0.831 33 D CB -0.579 40.283 40.800 0.103 0.000 0.974 33 D HN 0.268 nan 8.370 nan 0.000 0.469 34 F N 1.141 121.102 119.950 0.017 0.000 2.149 34 F HA -0.112 4.484 4.527 0.116 0.000 0.294 34 F C 2.117 177.940 175.800 0.039 0.000 1.095 34 F CA 0.802 58.811 58.000 0.014 0.000 1.276 34 F CB -0.331 38.666 39.000 -0.006 0.000 1.023 34 F HN -0.245 nan 8.300 nan 0.000 0.480 35 V N 1.714 121.614 119.914 -0.023 0.000 2.287 35 V HA -0.241 3.936 4.120 0.096 0.000 0.248 35 V C -0.365 175.622 176.094 -0.178 0.000 1.053 35 V CA 2.420 64.660 62.300 -0.100 0.000 1.027 35 V CB -1.964 29.945 31.823 0.143 0.000 0.646 35 V HN 0.244 nan 8.190 nan 0.000 0.447 36 P HA -0.081 nan 4.420 nan 0.000 0.217 36 P C 1.116 178.333 177.300 -0.138 0.000 1.150 36 P CA 1.544 64.569 63.100 -0.124 0.000 0.832 36 P CB -0.364 31.288 31.700 -0.081 0.000 0.787 40 E N -0.690 119.537 120.200 0.045 0.000 2.072 40 E HA -0.208 4.199 4.350 0.096 0.000 0.191 40 E C 1.717 178.355 176.600 0.063 0.000 0.985 40 E CA 1.730 58.153 56.400 0.038 0.000 0.801 40 E CB -0.292 29.412 29.700 0.006 0.000 0.750 40 E HN 0.680 nan 8.360 nan 0.000 0.452 41 Y N 0.692 120.978 120.300 -0.022 0.000 2.128 41 Y HA -0.241 4.373 4.550 0.107 0.000 0.284 41 Y C 1.951 177.869 175.900 0.031 0.000 1.154 41 Y CA 1.774 59.871 58.100 -0.005 0.000 1.149 41 Y CB -0.425 38.023 38.460 -0.019 0.000 0.976 41 Y HN -0.074 nan 8.280 nan 0.000 0.505 42 V N 0.697 120.565 119.914 -0.078 0.000 2.427 42 V HA -0.281 3.896 4.120 0.096 0.000 0.248 42 V C 2.718 178.804 176.094 -0.014 0.000 1.051 42 V CA 1.721 63.971 62.300 -0.084 0.000 1.048 42 V CB -1.556 30.356 31.823 0.149 0.000 0.666 42 V HN 0.598 nan 8.190 nan 0.000 0.456 43 A N 0.518 123.358 122.820 0.032 0.000 1.898 43 A HA -0.229 4.149 4.320 0.096 0.000 0.216 43 A C 2.220 179.703 177.584 -0.168 0.000 1.181 43 A CA 2.205 54.141 52.037 -0.168 0.000 0.620 43 A CB -1.299 17.571 19.000 -0.217 0.000 0.819 43 A HN 0.652 nan 8.150 nan 0.000 0.442 44 N N 0.220 118.837 118.700 -0.140 0.000 2.166 44 N HA 0.068 4.865 4.740 0.096 0.000 0.186 44 N C 2.177 177.591 175.510 -0.161 0.000 1.019 44 N CA 2.143 55.114 53.050 -0.131 0.000 0.856 44 N CB -0.813 37.623 38.487 -0.085 0.000 0.993 44 N HN 0.789 nan 8.380 nan 0.000 0.426 45 A N 0.449 123.118 122.820 -0.253 0.000 1.933 45 A HA 0.344 4.721 4.320 0.096 0.000 0.218 45 A C 2.798 180.304 177.584 -0.129 0.000 1.175 45 A CA 1.996 53.893 52.037 -0.233 0.000 0.628 45 A CB -0.890 17.872 19.000 -0.398 0.000 0.814 45 A HN 0.981 nan 8.150 nan 0.000 0.444 46 A N 0.072 122.821 122.820 -0.118 0.000 1.908 46 A HA -0.195 4.182 4.320 0.096 0.000 0.218 46 A C 2.072 179.584 177.584 -0.121 0.000 1.181 46 A CA 2.446 54.430 52.037 -0.089 0.000 0.627 46 A CB -0.422 18.509 19.000 -0.115 0.000 0.818 46 A HN 0.473 nan 8.150 nan 0.000 0.445 47 K N 0.430 120.748 120.400 -0.136 0.000 2.057 47 K HA -0.062 4.315 4.320 0.096 0.000 0.207 47 K C 2.120 178.668 176.600 -0.087 0.000 1.049 47 K CA 2.039 58.250 56.287 -0.126 0.000 0.931 47 K CB -0.572 31.860 32.500 -0.114 0.000 0.714 47 K HN 0.349 nan 8.250 nan 0.000 0.440 48 S N -0.162 115.496 115.700 -0.069 0.000 2.359 48 S HA -0.124 4.404 4.470 0.096 0.000 0.224 48 S C 1.928 176.522 174.600 -0.010 0.000 1.035 48 S CA 1.464 59.641 58.200 -0.039 0.000 1.018 48 S CB -0.376 62.800 63.200 -0.039 0.000 0.876 48 S HN 0.154 nan 8.310 nan 0.000 0.448 49 V N 2.054 121.971 119.914 0.005 0.000 2.358 49 V HA -0.119 4.059 4.120 0.096 0.000 0.246 49 V C 2.243 178.437 176.094 0.166 0.000 1.047 49 V CA 1.359 63.708 62.300 0.081 0.000 1.035 49 V CB -0.790 31.094 31.823 0.102 0.000 0.658 49 V HN 0.353 nan 8.190 nan 0.000 0.452 50 L N 0.976 122.212 121.223 0.022 0.000 2.010 50 L HA -0.287 4.110 4.340 0.096 0.000 0.219 50 L C 2.008 178.892 176.870 0.024 0.000 1.077 50 L CA 2.386 57.124 54.840 -0.170 0.000 0.773 50 L CB -1.085 40.777 42.059 -0.328 0.000 0.892 50 L HN 0.340 nan 8.230 nan 0.000 0.436 51 D N -0.499 119.902 120.400 0.002 0.000 2.264 51 D HA -0.055 4.642 4.640 0.096 0.000 0.208 51 D C 2.133 178.453 176.300 0.033 0.000 0.966 51 D CA 1.192 55.197 54.000 0.007 0.000 0.864 51 D CB -0.153 40.640 40.800 -0.012 0.000 0.933 51 D HN 0.549 nan 8.370 nan 0.000 0.499 52 A N 0.588 123.441 122.820 0.055 0.000 2.172 52 A HA -0.100 4.277 4.320 0.096 0.000 0.216 52 A C 2.165 179.778 177.584 0.047 0.000 1.154 52 A CA 1.575 53.639 52.037 0.045 0.000 0.701 52 A CB -0.312 18.712 19.000 0.040 0.000 0.789 52 A HN 0.272 nan 8.150 nan 0.000 0.465 53 S N -1.935 113.815 115.700 0.083 0.000 2.524 53 S HA 0.350 4.877 4.470 0.096 0.000 0.216 53 S C 1.500 176.130 174.600 0.051 0.000 0.987 53 S CA 1.044 59.288 58.200 0.073 0.000 0.909 53 S CB -0.448 62.840 63.200 0.146 0.000 0.781 53 S HN 1.771 nan 8.310 nan 0.000 0.521 54 G N 0.766 109.590 108.800 0.040 0.000 2.269 54 G HA2 -0.193 3.825 3.960 0.096 0.000 0.277 54 G HA3 -0.193 3.825 3.960 0.096 0.000 0.277 54 G C 0.189 175.101 174.900 0.020 0.000 1.008 54 G CA 0.930 46.043 45.100 0.021 0.000 0.774 54 G HN 1.121 nan 8.290 nan 0.000 0.511 55 K N -1.818 118.603 120.400 0.035 0.000 2.303 55 K HA 0.991 5.369 4.320 0.096 0.000 0.233 55 K C 0.891 177.491 176.600 0.000 0.000 1.046 55 K CA 0.710 57.013 56.287 0.026 0.000 0.895 55 K CB 0.556 33.086 32.500 0.049 0.000 1.220 55 K HN 1.211 nan 8.250 nan 0.000 0.470 56 K N 0.050 120.443 120.400 -0.011 0.000 2.402 56 K HA 0.292 4.670 4.320 0.096 0.000 0.203 56 K C 0.595 177.159 176.600 -0.060 0.000 1.077 56 K CA 0.952 57.215 56.287 -0.040 0.000 1.051 56 K CB 0.261 32.744 32.500 -0.029 0.000 0.907 56 K HN 0.607 nan 8.250 nan 0.000 0.554 57 T N 1.808 116.339 114.554 -0.039 0.000 2.749 57 T HA 0.511 4.919 4.350 0.096 0.000 0.287 57 T C -0.092 174.559 174.700 -0.082 0.000 0.970 57 T CA -0.448 61.625 62.100 -0.044 0.000 0.980 57 T CB 1.045 69.911 68.868 -0.004 0.000 0.924 57 T HN 0.293 nan 8.240 nan 0.000 0.456 61 E N 0.559 120.776 120.200 0.028 0.000 2.153 61 E HA -0.161 4.246 4.350 0.096 0.000 0.194 61 E C 1.395 177.959 176.600 -0.059 0.000 0.988 61 E CA 1.503 57.875 56.400 -0.047 0.000 0.811 61 E CB -0.317 29.310 29.700 -0.122 0.000 0.746 61 E HN 0.396 nan 8.360 nan 0.000 0.466 62 H N -0.381 118.695 119.070 0.010 0.000 2.389 62 H HA 0.008 4.621 4.556 0.095 0.000 0.299 62 H C 1.472 176.810 175.328 0.015 0.000 1.081 62 H CA 0.956 57.007 56.048 0.006 0.000 1.345 62 H CB 0.076 29.835 29.762 -0.005 0.000 1.393 62 H HN 0.035 nan 8.280 nan 0.000 0.520 63 L N 0.558 121.873 121.223 0.153 0.000 2.240 63 L HA -0.053 4.344 4.340 0.096 0.000 0.211 63 L C 2.632 179.549 176.870 0.078 0.000 1.106 63 L CA 1.637 56.547 54.840 0.116 0.000 0.793 63 L CB -1.282 40.856 42.059 0.131 0.000 0.927 63 L HN 0.390 nan 8.230 nan 0.000 0.446 64 K N 0.516 120.952 120.400 0.059 0.000 2.057 64 K HA -0.047 4.330 4.320 0.096 0.000 0.207 64 K C 2.271 178.890 176.600 0.031 0.000 1.049 64 K CA 1.432 57.742 56.287 0.038 0.000 0.931 64 K CB -1.066 31.449 32.500 0.024 0.000 0.714 64 K HN 0.372 nan 8.250 nan 0.000 0.440 65 A N 0.867 123.703 122.820 0.025 0.000 1.902 65 A HA 0.010 4.387 4.320 0.096 0.000 0.217 65 A C 2.470 180.075 177.584 0.034 0.000 1.181 65 A CA 1.526 53.576 52.037 0.021 0.000 0.623 65 A CB -0.337 18.669 19.000 0.010 0.000 0.818 65 A HN 0.446 nan 8.150 nan 0.000 0.443 66 L N -0.978 120.272 121.223 0.045 0.000 2.056 66 L HA -0.170 4.227 4.340 0.096 0.000 0.207 66 L C 3.116 180.017 176.870 0.052 0.000 1.078 66 L CA 0.987 55.854 54.840 0.044 0.000 0.749 66 L CB -0.569 41.515 42.059 0.042 0.000 0.901 66 L HN 0.447 nan 8.230 nan 0.000 0.433 67 A N -0.118 122.732 122.820 0.050 0.000 1.940 67 A HA -0.293 4.084 4.320 0.096 0.000 0.219 67 A C 2.055 179.665 177.584 0.044 0.000 1.176 67 A CA 2.162 54.227 52.037 0.047 0.000 0.631 67 A CB -0.903 18.120 19.000 0.038 0.000 0.814 67 A HN 0.443 nan 8.150 nan 0.000 0.446 68 D N -1.159 119.264 120.400 0.038 0.000 2.123 68 D HA -0.117 4.580 4.640 0.096 0.000 0.200 68 D C 2.096 178.419 176.300 0.038 0.000 0.976 68 D CA 1.854 55.874 54.000 0.033 0.000 0.831 68 D CB -0.364 40.450 40.800 0.024 0.000 0.974 68 D HN 0.644 nan 8.370 nan 0.000 0.469 69 V N -0.709 119.230 119.914 0.042 0.000 2.591 69 V HA 0.216 4.393 4.120 0.096 0.000 0.249 69 V C 1.370 177.503 176.094 0.064 0.000 1.053 69 V CA 0.658 62.987 62.300 0.048 0.000 1.068 69 V CB -0.714 31.138 31.823 0.048 0.000 0.689 69 V HN 0.372 nan 8.190 nan 0.000 0.462 73 E N 2.262 122.484 120.200 0.036 0.000 2.313 73 E HA 0.553 4.960 4.350 0.096 0.000 0.272 73 E C 1.103 177.728 176.600 0.041 0.000 1.038 73 E CA 0.264 56.684 56.400 0.034 0.000 0.863 73 E CB 1.646 31.364 29.700 0.029 0.000 1.060 73 E HN 1.374 nan 8.360 nan 0.000 0.402 74 G N 1.381 110.207 108.800 0.043 0.000 2.221 74 G HA2 -0.274 3.744 3.960 0.096 0.000 0.265 74 G HA3 -0.274 3.744 3.960 0.096 0.000 0.265 74 G C 0.830 175.780 174.900 0.084 0.000 1.041 74 G CA 0.403 45.539 45.100 0.060 0.000 0.807 74 G HN 0.349 nan 8.290 nan 0.000 0.502 75 V N -0.297 119.653 119.914 0.059 0.000 2.323 75 V HA 0.011 4.188 4.120 0.096 0.000 0.244 75 V C 3.062 179.208 176.094 0.088 0.000 1.041 75 V CA 3.475 65.806 62.300 0.052 0.000 1.025 75 V CB -0.975 30.859 31.823 0.018 0.000 0.656 75 V HN 0.833 nan 8.190 nan 0.000 0.451 76 E N -0.174 120.067 120.200 0.069 0.000 2.110 76 E HA -0.308 4.100 4.350 0.096 0.000 0.193 76 E C 1.729 178.377 176.600 0.080 0.000 0.988 76 E CA 1.665 58.106 56.400 0.067 0.000 0.804 76 E CB -0.589 29.139 29.700 0.047 0.000 0.745 76 E HN 0.677 nan 8.360 nan 0.000 0.458 77 D N -1.433 119.013 120.400 0.077 0.000 2.349 77 D HA 0.055 4.752 4.640 0.096 0.000 0.224 77 D C 0.089 176.434 176.300 0.076 0.000 1.029 77 D CA -0.142 53.893 54.000 0.059 0.000 0.879 77 D CB -0.620 40.203 40.800 0.038 0.000 0.906 77 D HN 0.550 nan 8.370 nan 0.000 0.528 78 Y N 1.553 121.849 120.300 -0.006 0.000 2.721 78 Y HA 0.174 4.782 4.550 0.096 0.000 0.329 78 Y C 1.001 176.891 175.900 -0.017 0.000 1.211 78 Y CA 0.989 59.081 58.100 -0.014 0.000 1.512 78 Y CB 0.440 38.890 38.460 -0.016 0.000 1.249 78 Y HN 0.023 nan 8.280 nan 0.000 0.549 79 D N 4.096 124.117 120.400 -0.632 0.000 2.620 79 D HA 0.365 5.062 4.640 0.096 0.000 0.260 79 D C 0.680 176.611 176.300 -0.615 0.000 1.367 79 D CA 0.275 53.999 54.000 -0.460 0.000 0.805 79 D CB -0.276 40.388 40.800 -0.226 0.000 1.096 79 D HN 0.920 nan 8.370 nan 0.000 0.488 80 G N -0.554 107.499 108.800 -1.244 0.000 2.508 80 G HA2 0.411 4.429 3.960 0.096 0.000 0.278 80 G HA3 0.411 4.429 3.960 0.096 0.000 0.278 80 G C 0.208 174.939 174.900 -0.281 0.000 1.389 80 G CA -0.235 44.447 45.100 -0.696 0.000 1.050 80 G HN 0.421 nan 8.290 nan 0.000 0.522 81 E N -1.183 118.979 120.200 -0.064 0.000 2.413 81 E HA 0.215 4.623 4.350 0.096 0.000 0.263 81 E C -0.458 176.162 176.600 0.033 0.000 1.015 81 E CA 0.026 56.414 56.400 -0.019 0.000 0.916 81 E CB 0.269 29.937 29.700 -0.054 0.000 0.947 81 E HN 0.208 nan 8.360 nan 0.000 0.440 82 L N 3.857 125.067 121.223 -0.023 0.000 2.333 82 L HA 0.435 4.832 4.340 0.096 0.000 0.269 82 L C -0.353 176.448 176.870 -0.114 0.000 1.010 82 L CA -1.069 53.740 54.840 -0.052 0.000 0.818 82 L CB 0.995 43.099 42.059 0.074 0.000 1.306 82 L HN 0.532 nan 8.230 nan 0.000 0.430 83 F N 0.099 120.081 119.950 0.054 0.000 2.426 83 F HA 0.349 4.932 4.527 0.093 0.000 0.309 83 F C 1.327 177.156 175.800 0.048 0.000 1.246 83 F CA -0.087 57.940 58.000 0.045 0.000 1.229 83 F CB 0.253 39.272 39.000 0.032 0.000 1.255 83 F HN 0.411 nan 8.300 nan 0.000 0.558 84 G N 0.696 109.652 108.800 0.260 0.000 2.441 84 G HA2 0.136 4.153 3.960 0.096 0.000 0.243 84 G HA3 0.136 4.153 3.960 0.096 0.000 0.243 84 G C 0.797 175.780 174.900 0.139 0.000 1.281 84 G CA -0.539 44.652 45.100 0.152 0.000 0.854 84 G HN 0.657 nan 8.290 nan 0.000 0.560 85 R N 2.131 122.694 120.500 0.105 0.000 2.081 85 R HA -0.144 4.253 4.340 0.096 0.000 0.235 85 R C 2.900 179.245 176.300 0.077 0.000 1.131 85 R CA 1.436 57.594 56.100 0.096 0.000 0.960 85 R CB -0.315 30.030 30.300 0.075 0.000 0.856 85 R HN 0.575 nan 8.270 nan 0.000 0.436 86 A N 0.638 123.492 122.820 0.057 0.000 1.933 86 A HA -0.138 4.239 4.320 0.096 0.000 0.218 86 A C 2.206 179.809 177.584 0.031 0.000 1.175 86 A CA 1.842 53.901 52.037 0.036 0.000 0.628 86 A CB -0.736 18.280 19.000 0.026 0.000 0.814 86 A HN 0.263 nan 8.150 nan 0.000 0.444 87 T N 0.126 114.705 114.554 0.041 0.000 2.674 87 T HA -0.154 4.254 4.350 0.096 0.000 0.265 87 T C 2.006 176.721 174.700 0.023 0.000 1.039 87 T CA 2.251 64.362 62.100 0.017 0.000 1.150 87 T CB -0.785 68.091 68.868 0.012 0.000 0.864 87 T HN 0.631 nan 8.240 nan 0.000 0.427 88 V N 0.858 120.822 119.914 0.084 0.000 2.548 88 V HA 0.024 4.201 4.120 0.096 0.000 0.249 88 V C 2.398 178.543 176.094 0.085 0.000 1.055 88 V CA 1.582 63.979 62.300 0.161 0.000 1.065 88 V CB -0.803 31.207 31.823 0.312 0.000 0.681 88 V HN 0.165 nan 8.190 nan 0.000 0.462 89 R N 1.280 121.807 120.500 0.045 0.000 2.120 89 R HA -0.085 4.313 4.340 0.096 0.000 0.234 89 R C 2.487 178.759 176.300 -0.048 0.000 1.123 89 R CA 2.044 58.135 56.100 -0.015 0.000 0.975 89 R CB -0.786 29.514 30.300 -0.000 0.000 0.866 89 R HN 0.606 nan 8.270 nan 0.000 0.446 90 R N -0.210 120.273 120.500 -0.029 0.000 2.115 90 R HA 0.026 4.423 4.340 0.096 0.000 0.226 90 R C 2.012 178.276 176.300 -0.060 0.000 1.100 90 R CA 1.449 57.524 56.100 -0.041 0.000 0.980 90 R CB -0.212 30.071 30.300 -0.028 0.000 0.875 90 R HN 0.298 nan 8.270 nan 0.000 0.445 91 I N 0.657 121.193 120.570 -0.057 0.000 2.226 91 I HA -0.295 3.932 4.170 0.096 0.000 0.245 91 I C 2.039 178.070 176.117 -0.144 0.000 1.100 91 I CA 1.136 62.392 61.300 -0.073 0.000 1.374 91 I CB -0.190 37.801 38.000 -0.015 0.000 1.057 91 I HN 0.215 nan 8.210 nan 0.000 0.413 92 L N 0.996 122.083 121.223 -0.227 0.000 2.046 92 L HA -0.255 4.142 4.340 0.096 0.000 0.208 92 L C 3.175 179.939 176.870 -0.176 0.000 1.077 92 L CA 1.890 56.553 54.840 -0.294 0.000 0.747 92 L CB -0.975 40.868 42.059 -0.360 0.000 0.896 92 L HN 0.242 nan 8.230 nan 0.000 0.432 93 K N 0.618 120.944 120.400 -0.124 0.000 2.063 93 K HA -0.188 4.190 4.320 0.096 0.000 0.208 93 K C 2.099 178.651 176.600 -0.081 0.000 1.048 93 K CA 1.672 57.906 56.287 -0.089 0.000 0.928 93 K CB -0.908 31.553 32.500 -0.065 0.000 0.713 93 K HN 0.363 nan 8.250 nan 0.000 0.442 94 R N -0.301 120.153 120.500 -0.077 0.000 2.152 94 R HA 0.039 4.436 4.340 0.096 0.000 0.232 94 R C 2.522 178.780 176.300 -0.069 0.000 1.117 94 R CA 0.981 57.043 56.100 -0.064 0.000 0.981 94 R CB -0.302 29.965 30.300 -0.055 0.000 0.870 94 R HN 0.473 nan 8.270 nan 0.000 0.451 95 A N 0.019 122.784 122.820 -0.092 0.000 2.238 95 A HA 0.203 4.581 4.320 0.096 0.000 0.208 95 A C 1.383 178.912 177.584 -0.092 0.000 1.177 95 A CA 0.853 52.832 52.037 -0.096 0.000 0.804 95 A CB 0.006 18.928 19.000 -0.130 0.000 0.823 95 A HN 0.457 nan 8.150 nan 0.000 0.482 96 G N -1.122 107.625 108.800 -0.087 0.000 2.163 96 G HA2 -0.151 3.866 3.960 0.096 0.000 0.213 96 G HA3 -0.151 3.866 3.960 0.096 0.000 0.213 96 G C -0.037 174.809 174.900 -0.091 0.000 0.991 96 G CA -0.033 45.020 45.100 -0.078 0.000 0.653 96 G HN 0.299 nan 8.290 nan 0.000 0.518 97 I N 2.211 122.713 120.570 -0.113 0.000 2.311 97 I HA 0.441 4.668 4.170 0.096 0.000 0.297 97 I C 1.630 177.689 176.117 -0.097 0.000 1.131 97 I CA 0.808 62.032 61.300 -0.125 0.000 1.289 97 I CB -0.474 37.426 38.000 -0.166 0.000 1.446 97 I HN 0.448 nan 8.210 nan 0.000 0.524 98 E N 7.035 127.187 120.200 -0.079 0.000 2.107 98 E HA -0.067 4.340 4.350 0.096 0.000 0.191 98 E C 0.925 177.492 176.600 -0.055 0.000 0.982 98 E CA 0.972 57.336 56.400 -0.060 0.000 0.809 98 E CB 0.206 29.877 29.700 -0.049 0.000 0.756 98 E HN 0.639 nan 8.360 nan 0.000 0.459 99 R N -1.499 118.964 120.500 -0.062 0.000 2.574 99 R HA 0.713 5.110 4.340 0.096 0.000 0.288 99 R C -1.210 175.053 176.300 -0.062 0.000 1.004 99 R CA 0.068 56.138 56.100 -0.050 0.000 0.895 99 R CB 2.419 32.696 30.300 -0.038 0.000 1.191 99 R HN 0.375 nan 8.270 nan 0.000 0.444 100 A N 1.250 124.042 122.820 -0.047 0.000 2.539 100 A HA 0.626 5.003 4.320 0.096 0.000 0.296 100 A C -0.562 177.014 177.584 -0.013 0.000 1.073 100 A CA -0.775 51.236 52.037 -0.042 0.000 0.700 100 A CB 1.682 20.648 19.000 -0.057 0.000 1.296 100 A HN 0.706 nan 8.150 nan 0.000 0.405 101 S N 0.463 116.165 115.700 0.004 0.000 2.617 101 S HA 0.367 4.894 4.470 0.096 0.000 0.269 101 S C 1.236 175.850 174.600 0.024 0.000 1.292 101 S CA 0.419 58.629 58.200 0.017 0.000 1.010 101 S CB 1.373 64.591 63.200 0.029 0.000 0.944 101 S HN 1.468 nan 8.310 nan 0.000 0.536 102 S N 0.809 116.525 115.700 0.027 0.000 2.368 102 S HA -0.143 4.384 4.470 0.096 0.000 0.225 102 S C 1.211 175.839 174.600 0.046 0.000 1.030 102 S CA 1.658 59.879 58.200 0.035 0.000 0.999 102 S CB -0.960 62.259 63.200 0.031 0.000 0.844 102 S HN 0.786 nan 8.310 nan 0.000 0.459 103 D N 1.313 121.740 120.400 0.045 0.000 2.178 103 D HA 0.035 4.733 4.640 0.096 0.000 0.201 103 D C 2.153 178.493 176.300 0.067 0.000 0.980 103 D CA 1.162 55.194 54.000 0.053 0.000 0.842 103 D CB -0.573 40.254 40.800 0.046 0.000 0.948 103 D HN 0.499 nan 8.370 nan 0.000 0.472 104 A N 0.490 123.349 122.820 0.065 0.000 1.873 104 A HA -0.126 4.251 4.320 0.096 0.000 0.215 104 A C 2.505 180.150 177.584 0.101 0.000 1.186 104 A CA 1.161 53.245 52.037 0.078 0.000 0.616 104 A CB -0.750 18.281 19.000 0.053 0.000 0.823 104 A HN 0.136 nan 8.150 nan 0.000 0.442 105 V N 0.830 120.793 119.914 0.082 0.000 2.287 105 V HA -0.272 3.905 4.120 0.096 0.000 0.248 105 V C 2.170 178.361 176.094 0.161 0.000 1.053 105 V CA 2.387 64.759 62.300 0.121 0.000 1.027 105 V CB -0.883 30.988 31.823 0.078 0.000 0.646 105 V HN 0.494 nan 8.190 nan 0.000 0.447 106 D N -0.276 120.192 120.400 0.114 0.000 2.144 106 D HA -0.129 4.569 4.640 0.096 0.000 0.199 106 D C 1.911 178.273 176.300 0.104 0.000 0.984 106 D CA 1.014 55.077 54.000 0.105 0.000 0.834 106 D CB -0.253 40.596 40.800 0.082 0.000 0.955 106 D HN 0.347 nan 8.370 nan 0.000 0.465 107 L N -0.122 121.166 121.223 0.107 0.000 2.109 107 L HA -0.115 4.283 4.340 0.096 0.000 0.207 107 L C 2.128 179.059 176.870 0.101 0.000 1.086 107 L CA 1.283 56.178 54.840 0.091 0.000 0.760 107 L CB -0.748 41.362 42.059 0.086 0.000 0.910 107 L HN 0.015 nan 8.230 nan 0.000 0.437 108 Y N 0.170 120.487 120.300 0.028 0.000 2.165 108 Y HA -0.299 4.309 4.550 0.095 0.000 0.286 108 Y C 2.568 178.487 175.900 0.032 0.000 1.155 108 Y CA 2.124 60.237 58.100 0.020 0.000 1.164 108 Y CB -0.476 37.991 38.460 0.012 0.000 0.978 108 Y HN 0.359 nan 8.280 nan 0.000 0.513 109 N N 0.632 119.313 118.700 -0.031 0.000 2.084 109 N HA -0.187 4.610 4.740 0.096 0.000 0.190 109 N C 1.697 177.123 175.510 -0.140 0.000 1.030 109 N CA 1.863 54.870 53.050 -0.073 0.000 0.849 109 N CB -0.257 38.288 38.487 0.096 0.000 1.012 109 N HN 0.433 nan 8.380 nan 0.000 0.423 110 K N -0.118 120.231 120.400 -0.085 0.000 2.097 110 K HA -0.139 4.239 4.320 0.096 0.000 0.206 110 K C 1.846 178.273 176.600 -0.288 0.000 1.049 110 K CA 0.710 56.893 56.287 -0.174 0.000 0.933 110 K CB -0.212 32.295 32.500 0.011 0.000 0.717 110 K HN 0.119 nan 8.250 nan 0.000 0.442 111 L N 1.934 123.043 121.223 -0.190 0.000 1.994 111 L HA -0.139 4.258 4.340 0.096 0.000 0.208 111 L C 2.043 178.786 176.870 -0.212 0.000 1.071 111 L CA 1.493 56.235 54.840 -0.164 0.000 0.745 111 L CB -0.469 41.535 42.059 -0.090 0.000 0.892 111 L HN 0.228 nan 8.230 nan 0.000 0.431 112 I N -3.615 116.778 120.570 -0.296 0.000 2.394 112 I HA -0.217 4.010 4.170 0.096 0.000 0.251 112 I C 2.303 178.353 176.117 -0.112 0.000 1.136 112 I CA 1.383 62.567 61.300 -0.193 0.000 1.425 112 I CB -1.139 36.689 38.000 -0.286 0.000 1.079 112 I HN 0.201 nan 8.210 nan 0.000 0.425 113 C N 1.080 120.231 119.300 -0.248 0.000 2.466 113 C HA -0.021 4.496 4.460 0.096 0.000 0.278 113 C C 2.942 177.632 174.990 -0.501 0.000 1.288 113 C CA 1.054 59.849 59.018 -0.373 0.000 1.722 113 C CB -1.102 26.303 27.740 -0.558 0.000 2.017 113 C HN 0.580 nan 8.230 nan 0.000 0.488 114 R N 2.043 122.105 120.500 -0.730 0.000 2.096 114 R HA -0.035 4.363 4.340 0.096 0.000 0.235 114 R C 2.058 178.282 176.300 -0.127 0.000 1.127 114 R CA 2.064 57.905 56.100 -0.433 0.000 0.968 114 R CB -0.793 29.328 30.300 -0.299 0.000 0.861 114 R HN 0.432 nan 8.270 nan 0.000 0.440 115 A N -0.858 121.913 122.820 -0.081 0.000 1.933 115 A HA -0.121 4.256 4.320 0.096 0.000 0.218 115 A C 2.172 179.818 177.584 0.102 0.000 1.175 115 A CA 2.007 54.064 52.037 0.035 0.000 0.628 115 A CB -0.933 18.107 19.000 0.066 0.000 0.814 115 A HN 0.470 nan 8.150 nan 0.000 0.444 116 T N -0.658 113.959 114.554 0.105 0.000 2.777 116 T HA -0.127 4.280 4.350 0.096 0.000 0.266 116 T C 1.871 176.662 174.700 0.152 0.000 1.040 116 T CA 1.419 63.651 62.100 0.220 0.000 1.141 116 T CB -0.201 68.809 68.868 0.235 0.000 0.868 116 T HN 0.707 nan 8.240 nan 0.000 0.444 117 E N 1.012 121.243 120.200 0.052 0.000 2.077 117 E HA -0.194 4.213 4.350 0.096 0.000 0.193 117 E C 2.144 178.704 176.600 -0.065 0.000 0.989 117 E CA 1.134 57.527 56.400 -0.011 0.000 0.800 117 E CB -0.016 29.737 29.700 0.089 0.000 0.746 117 E HN 0.529 nan 8.360 nan 0.000 0.452 118 E N 0.084 120.279 120.200 -0.008 0.000 2.110 118 E HA -0.196 4.211 4.350 0.096 0.000 0.193 118 E C 2.173 178.765 176.600 -0.014 0.000 0.988 118 E CA 0.705 57.099 56.400 -0.009 0.000 0.804 118 E CB -0.042 29.674 29.700 0.027 0.000 0.745 118 E HN 0.213 nan 8.360 nan 0.000 0.458 119 L N 0.354 121.605 121.223 0.047 0.000 2.083 119 L HA -0.085 4.312 4.340 0.096 0.000 0.209 119 L C 2.184 179.023 176.870 -0.052 0.000 1.083 119 L CA 2.015 56.920 54.840 0.108 0.000 0.752 119 L CB -0.713 41.528 42.059 0.302 0.000 0.899 119 L HN 0.093 nan 8.230 nan 0.000 0.433 120 G N -1.375 107.122 108.800 -0.506 0.000 2.418 120 G HA2 -0.240 3.777 3.960 0.096 0.000 0.217 120 G HA3 -0.240 3.777 3.960 0.096 0.000 0.217 120 G C 1.425 176.052 174.900 -0.455 0.000 1.158 120 G CA 0.769 45.174 45.100 -1.159 0.000 0.771 120 G HN 0.510 nan 8.290 nan 0.000 0.545 121 E N 0.083 120.121 120.200 -0.270 0.000 2.077 121 E HA -0.132 4.275 4.350 0.096 0.000 0.193 121 E C 2.392 178.901 176.600 -0.152 0.000 0.989 121 E CA 1.229 57.526 56.400 -0.171 0.000 0.800 121 E CB -0.052 29.577 29.700 -0.117 0.000 0.746 121 E HN 0.282 nan 8.360 nan 0.000 0.452 122 K N 1.110 121.435 120.400 -0.125 0.000 2.057 122 K HA -0.076 4.301 4.320 0.096 0.000 0.206 122 K C 1.882 178.418 176.600 -0.106 0.000 1.050 122 K CA 1.340 57.535 56.287 -0.154 0.000 0.935 122 K CB -0.374 32.084 32.500 -0.069 0.000 0.715 122 K HN 0.104 nan 8.250 nan 0.000 0.439 123 A N 0.524 123.366 122.820 0.036 0.000 1.933 123 A HA -0.083 4.295 4.320 0.096 0.000 0.218 123 A C 2.352 179.981 177.584 0.075 0.000 1.175 123 A CA 2.043 54.177 52.037 0.162 0.000 0.628 123 A CB -1.042 18.122 19.000 0.274 0.000 0.814 123 A HN 0.413 nan 8.150 nan 0.000 0.444 124 A N -0.245 122.556 122.820 -0.032 0.000 1.902 124 A HA -0.202 4.175 4.320 0.096 0.000 0.217 124 A C 2.042 179.588 177.584 -0.063 0.000 1.181 124 A CA 1.845 53.854 52.037 -0.046 0.000 0.623 124 A CB -0.546 18.402 19.000 -0.086 0.000 0.818 124 A HN 0.710 nan 8.150 nan 0.000 0.443 125 E N -1.509 118.606 120.200 -0.141 0.000 2.110 125 E HA -0.228 4.179 4.350 0.096 0.000 0.193 125 E C 1.700 178.184 176.600 -0.193 0.000 0.988 125 E CA 1.383 57.655 56.400 -0.214 0.000 0.804 125 E CB -0.277 29.214 29.700 -0.349 0.000 0.745 125 E HN 0.691 nan 8.360 nan 0.000 0.458 126 Y N 0.265 120.523 120.300 -0.070 0.000 2.242 126 Y HA -0.039 4.568 4.550 0.094 0.000 0.291 126 Y C 2.358 178.235 175.900 -0.039 0.000 1.137 126 Y CA 0.988 59.051 58.100 -0.060 0.000 1.181 126 Y CB -0.714 37.711 38.460 -0.058 0.000 0.989 126 Y HN 0.178 nan 8.280 nan 0.000 0.527 127 A N 0.071 122.960 122.820 0.115 0.000 1.902 127 A HA -0.186 4.191 4.320 0.096 0.000 0.217 127 A C 1.936 179.539 177.584 0.032 0.000 1.181 127 A CA 1.930 54.005 52.037 0.063 0.000 0.623 127 A CB -0.738 18.290 19.000 0.046 0.000 0.818 127 A HN 0.325 nan 8.150 nan 0.000 0.443 128 D N -0.137 120.267 120.400 0.007 0.000 2.133 128 D HA -0.161 4.536 4.640 0.096 0.000 0.195 128 D C 1.847 178.147 176.300 -0.001 0.000 0.997 128 D CA 1.528 55.523 54.000 -0.010 0.000 0.840 128 D CB -0.380 40.397 40.800 -0.037 0.000 0.947 128 D HN 0.659 nan 8.370 nan 0.000 0.452 129 E N -0.205 120.003 120.200 0.013 0.000 2.204 129 E HA -0.155 4.252 4.350 0.096 0.000 0.195 129 E C 0.823 177.440 176.600 0.027 0.000 0.990 129 E CA 0.809 57.223 56.400 0.023 0.000 0.821 129 E CB 0.093 29.830 29.700 0.061 0.000 0.750 129 E HN 0.129 nan 8.360 nan 0.000 0.477 130 D N -0.827 119.592 120.400 0.033 0.000 2.358 130 D HA 0.069 4.766 4.640 0.096 0.000 0.224 130 D C 0.353 176.661 176.300 0.013 0.000 1.123 130 D CA 0.409 54.423 54.000 0.022 0.000 0.833 130 D CB 0.144 40.959 40.800 0.024 0.000 0.946 130 D HN 0.169 nan 8.370 nan 0.000 0.505 131 G N 1.720 110.526 108.800 0.009 0.000 2.356 131 G HA2 -0.331 3.686 3.960 0.096 0.000 0.296 131 G HA3 -0.331 3.686 3.960 0.096 0.000 0.296 131 G C 0.090 174.994 174.900 0.006 0.000 1.022 131 G CA 0.239 45.342 45.100 0.004 0.000 0.961 131 G HN 0.378 nan 8.290 nan 0.000 0.510 132 R N -1.067 119.438 120.500 0.009 0.000 2.637 132 R HA 0.681 5.078 4.340 0.096 0.000 0.291 132 R C 1.231 177.536 176.300 0.009 0.000 0.963 132 R CA -0.124 55.982 56.100 0.010 0.000 0.901 132 R CB 1.128 31.437 30.300 0.014 0.000 1.160 132 R HN 0.213 nan 8.270 nan 0.000 0.457 133 K N 0.731 121.135 120.400 0.008 0.000 2.366 133 K HA -0.034 4.343 4.320 0.096 0.000 0.198 133 K C 0.964 177.572 176.600 0.014 0.000 1.044 133 K CA 1.581 57.872 56.287 0.007 0.000 0.973 133 K CB -0.007 32.496 32.500 0.006 0.000 0.767 133 K HN 0.713 nan 8.250 nan 0.000 0.475 134 T N -1.786 112.779 114.554 0.017 0.000 2.829 134 T HA 0.539 4.946 4.350 0.096 0.000 0.280 134 T C -0.398 174.323 174.700 0.034 0.000 0.999 134 T CA -0.620 61.495 62.100 0.025 0.000 0.983 134 T CB 1.562 70.442 68.868 0.021 0.000 0.968 134 T HN -0.008 nan 8.240 nan 0.000 0.446 135 V N 4.872 124.817 119.914 0.053 0.000 2.455 135 V HA 0.305 4.483 4.120 0.096 0.000 0.273 135 V C 0.437 176.565 176.094 0.057 0.000 1.045 135 V CA -0.253 62.093 62.300 0.077 0.000 0.976 135 V CB 0.716 32.621 31.823 0.136 0.000 0.993 135 V HN 0.909 nan 8.190 nan 0.000 0.475 136 Q N 2.606 122.429 119.800 0.039 0.000 2.297 136 Q HA 0.435 4.833 4.340 0.096 0.000 0.269 136 Q C 1.402 177.394 176.000 -0.012 0.000 1.051 136 Q CA -0.234 55.573 55.803 0.006 0.000 0.869 136 Q CB 1.746 30.485 28.738 0.001 0.000 1.346 136 Q HN 0.792 nan 8.270 nan 0.000 0.457 137 G N 0.460 109.237 108.800 -0.038 0.000 2.442 137 G HA2 -0.367 3.650 3.960 0.096 0.000 0.219 137 G HA3 -0.367 3.650 3.960 0.096 0.000 0.219 137 G C 1.326 176.190 174.900 -0.060 0.000 1.141 137 G CA 1.450 46.513 45.100 -0.062 0.000 0.763 137 G HN 0.777 nan 8.290 nan 0.000 0.554 138 E N 1.268 121.436 120.200 -0.054 0.000 2.153 138 E HA -0.142 4.265 4.350 0.096 0.000 0.194 138 E C 2.038 178.579 176.600 -0.099 0.000 0.988 138 E CA 1.657 58.010 56.400 -0.079 0.000 0.811 138 E CB -0.637 29.017 29.700 -0.076 0.000 0.746 138 E HN 0.476 nan 8.360 nan 0.000 0.466 139 D N 0.075 120.451 120.400 -0.040 0.000 2.144 139 D HA -0.091 4.606 4.640 0.096 0.000 0.200 139 D C 2.141 178.473 176.300 0.053 0.000 0.978 139 D CA 1.518 55.528 54.000 0.018 0.000 0.833 139 D CB -0.104 40.760 40.800 0.107 0.000 0.961 139 D HN 0.381 nan 8.370 nan 0.000 0.470 140 V N 1.309 121.242 119.914 0.033 0.000 2.358 140 V HA -0.199 3.978 4.120 0.096 0.000 0.246 140 V C 2.282 178.329 176.094 -0.078 0.000 1.047 140 V CA 1.494 63.806 62.300 0.019 0.000 1.035 140 V CB -0.560 31.220 31.823 -0.073 0.000 0.658 140 V HN 0.137 nan 8.190 nan 0.000 0.452 141 E N 0.217 120.351 120.200 -0.109 0.000 2.085 141 E HA -0.279 4.128 4.350 0.096 0.000 0.194 141 E C 2.276 178.791 176.600 -0.142 0.000 0.994 141 E CA 1.529 57.848 56.400 -0.135 0.000 0.801 141 E CB -0.173 29.458 29.700 -0.114 0.000 0.743 141 E HN 0.518 nan 8.360 nan 0.000 0.453 142 K N 0.449 120.733 120.400 -0.194 0.000 2.097 142 K HA -0.095 4.283 4.320 0.096 0.000 0.205 142 K C 2.099 178.671 176.600 -0.047 0.000 1.050 142 K CA 0.983 57.095 56.287 -0.292 0.000 0.938 142 K CB -0.050 31.955 32.500 -0.824 0.000 0.718 142 K HN 0.088 nan 8.250 nan 0.000 0.442 143 A N 1.184 124.062 122.820 0.097 0.000 1.902 143 A HA -0.147 4.230 4.320 0.096 0.000 0.217 143 A C 2.035 179.669 177.584 0.084 0.000 1.181 143 A CA 1.398 53.577 52.037 0.236 0.000 0.623 143 A CB -0.545 18.581 19.000 0.211 0.000 0.818 143 A HN 0.313 nan 8.150 nan 0.000 0.443 144 I N 0.194 120.702 120.570 -0.104 0.000 2.142 144 I HA -0.260 3.967 4.170 0.096 0.000 0.240 144 I C 2.955 179.008 176.117 -0.108 0.000 1.078 144 I CA 1.946 63.075 61.300 -0.283 0.000 1.343 144 I CB -0.612 37.023 38.000 -0.608 0.000 1.046 144 I HN 0.567 nan 8.210 nan 0.000 0.405 145 T N -1.482 113.039 114.554 -0.055 0.000 2.746 145 T HA -0.279 4.128 4.350 0.096 0.000 0.267 145 T C 1.911 176.643 174.700 0.053 0.000 1.039 145 T CA 1.327 63.420 62.100 -0.012 0.000 1.142 145 T CB -0.835 68.020 68.868 -0.021 0.000 0.866 145 T HN 0.394 nan 8.240 nan 0.000 0.444 146 Y N 3.427 123.730 120.300 0.006 0.000 2.109 146 Y HA 0.065 4.602 4.550 -0.022 0.000 0.285 146 Y C 1.835 177.758 175.900 0.039 0.000 1.131 146 Y CA 1.102 59.233 58.100 0.052 0.000 1.121 146 Y CB -0.492 38.055 38.460 0.146 0.000 0.987 146 Y HN 0.467 nan 8.280 nan 0.000 0.495 150 K N 1.028 121.406 120.400 -0.036 0.000 3.035 150 K HA -0.112 4.265 4.320 0.096 0.000 0.262 150 K C 0.894 177.476 176.600 -0.030 0.000 1.024 150 K CA 1.479 57.748 56.287 -0.030 0.000 0.748 150 K CB -2.067 30.416 32.500 -0.027 0.000 1.247 150 K HN 1.485 nan 8.250 nan 0.000 0.482 151 G N -1.136 107.644 108.800 -0.033 0.000 2.187 151 G HA2 -0.225 3.792 3.960 0.096 0.000 0.261 151 G HA3 -0.225 3.792 3.960 0.096 0.000 0.261 151 G C 0.906 175.790 174.900 -0.026 0.000 1.000 151 G CA 1.343 46.425 45.100 -0.029 0.000 0.718 151 G HN 1.540 nan 8.290 nan 0.000 0.519 152 G N -1.088 107.703 108.800 -0.014 0.000 2.143 152 G HA2 -0.255 3.762 3.960 0.096 0.000 0.249 152 G HA3 -0.255 3.762 3.960 0.096 0.000 0.249 152 G C 0.160 175.116 174.900 0.094 0.000 0.981 152 G CA 0.709 45.845 45.100 0.060 0.000 0.665 152 G HN 0.987 nan 8.290 nan 0.000 0.528 153 E N 0.807 121.020 120.200 0.021 0.000 2.148 153 E HA 0.378 4.785 4.350 0.096 0.000 0.308 153 E C 1.054 177.647 176.600 -0.012 0.000 1.278 153 E CA -0.100 56.313 56.400 0.022 0.000 1.368 153 E CB 0.140 29.845 29.700 0.008 0.000 1.229 153 E HN 0.524 nan 8.360 nan 0.000 0.494 154 L N 0.000 121.210 121.223 -0.022 0.000 2.949 154 L HA 0.000 4.397 4.340 0.096 0.000 0.249 154 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 154 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502