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 1gcw_1_C DATA FIRST_RESID 1 DATA SEQUENCE AFTACEKQTI GKIAQVLAKS PEAYGAECLA RLFVTHPGSK SYFEYKDYSA DATA SEQUENCE AGAKVQVHGG KVIRAVVKAA EHVDDLHSHL ETLALTHGKK LLVDPQNFPM DATA SEQUENCE LSECIIVTLA THLTEFSPDT HCAVDKLLSA ICQELSSRYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.453 177.584 -0.219 0.000 1.274 1 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 F N 2.596 122.541 119.950 -0.008 0.000 2.404 2 F HA 0.534 5.061 4.527 0.000 0.000 0.339 2 F C 1.118 176.912 175.800 -0.010 0.000 1.105 2 F CA 0.549 58.544 58.000 -0.008 0.000 1.087 2 F CB 1.814 40.810 39.000 -0.006 0.000 1.143 2 F HN 0.310 nan 8.300 nan 0.000 0.491 3 T N -0.194 114.449 114.554 0.148 0.000 2.928 3 T HA 0.550 4.900 4.350 0.000 0.000 0.284 3 T C 1.070 175.826 174.700 0.092 0.000 1.008 3 T CA -0.362 61.788 62.100 0.083 0.000 1.057 3 T CB 1.697 70.585 68.868 0.034 0.000 1.018 3 T HN 0.696 nan 8.240 nan 0.000 0.493 4 A N 0.728 123.581 122.820 0.054 0.000 1.903 4 A HA -0.128 4.193 4.320 0.000 0.000 0.219 4 A C 2.558 180.164 177.584 0.038 0.000 1.191 4 A CA 2.012 54.071 52.037 0.037 0.000 0.638 4 A CB -1.631 17.381 19.000 0.020 0.000 0.823 4 A HN 1.018 nan 8.150 nan 0.000 0.451 5 C N -0.969 118.352 119.300 0.036 0.000 2.413 5 C HA -0.109 4.351 4.460 0.000 0.000 0.277 5 C C 2.643 177.662 174.990 0.049 0.000 1.265 5 C CA 1.286 60.323 59.018 0.032 0.000 1.752 5 C CB -1.390 26.363 27.740 0.022 0.000 1.998 5 C HN 0.697 nan 8.230 nan 0.000 0.489 6 E N 0.401 120.651 120.200 0.084 0.000 2.076 6 E HA -0.119 4.231 4.350 0.000 0.000 0.190 6 E C 2.246 178.917 176.600 0.117 0.000 0.979 6 E CA 0.750 57.232 56.400 0.136 0.000 0.807 6 E CB -0.058 29.789 29.700 0.245 0.000 0.761 6 E HN 0.583 nan 8.360 nan 0.000 0.454 7 K N 0.773 121.226 120.400 0.088 0.000 2.097 7 K HA -0.233 4.087 4.320 0.000 0.000 0.206 7 K C 2.283 178.875 176.600 -0.014 0.000 1.049 7 K CA 1.357 57.640 56.287 -0.007 0.000 0.933 7 K CB -0.082 32.409 32.500 -0.016 0.000 0.717 7 K HN 0.070 nan 8.250 nan 0.000 0.442 8 Q N 0.640 120.445 119.800 0.008 0.000 2.020 8 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 8 Q C 2.122 178.126 176.000 0.007 0.000 0.982 8 Q CA 2.479 58.284 55.803 0.003 0.000 0.838 8 Q CB -0.204 28.539 28.738 0.009 0.000 0.899 8 Q HN 0.355 nan 8.270 nan 0.000 0.423 9 T N -1.283 113.284 114.554 0.022 0.000 2.951 9 T HA -0.053 4.297 4.350 0.000 0.000 0.268 9 T C 1.812 176.528 174.700 0.028 0.000 1.073 9 T CA 0.993 63.109 62.100 0.028 0.000 1.134 9 T CB -0.251 68.640 68.868 0.038 0.000 0.884 9 T HN 0.361 nan 8.240 nan 0.000 0.479 10 I N 1.285 121.867 120.570 0.020 0.000 2.286 10 I HA 0.053 4.223 4.170 0.000 0.000 0.245 10 I C 2.961 179.063 176.117 -0.026 0.000 1.104 10 I CA 1.219 62.519 61.300 0.000 0.000 1.397 10 I CB -0.653 37.322 38.000 -0.041 0.000 1.072 10 I HN 0.466 nan 8.210 nan 0.000 0.417 11 G N 0.243 109.023 108.800 -0.034 0.000 2.448 11 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 11 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 11 G C 1.726 176.610 174.900 -0.026 0.000 1.127 11 G CA 0.479 45.556 45.100 -0.038 0.000 0.766 11 G HN 0.290 nan 8.290 nan 0.000 0.552 12 K N -0.309 120.083 120.400 -0.012 0.000 2.228 12 K HA 0.167 4.487 4.320 0.000 0.000 0.202 12 K C 2.231 178.822 176.600 -0.015 0.000 1.051 12 K CA 0.255 56.538 56.287 -0.007 0.000 0.960 12 K CB -0.025 32.479 32.500 0.008 0.000 0.743 12 K HN 0.263 nan 8.250 nan 0.000 0.458 13 I N 0.234 120.794 120.570 -0.018 0.000 2.480 13 I HA -0.096 4.074 4.170 0.000 0.000 0.251 13 I C 2.327 178.393 176.117 -0.085 0.000 1.124 13 I CA 0.750 62.025 61.300 -0.043 0.000 1.444 13 I CB -0.834 37.156 38.000 -0.016 0.000 1.098 13 I HN 0.051 nan 8.210 nan 0.000 0.428 14 A N 0.428 123.209 122.820 -0.066 0.000 1.972 14 A HA -0.239 4.081 4.320 0.000 0.000 0.219 14 A C 2.327 179.871 177.584 -0.067 0.000 1.169 14 A CA 1.417 53.411 52.037 -0.071 0.000 0.635 14 A CB -0.620 18.347 19.000 -0.054 0.000 0.810 14 A HN 0.451 nan 8.150 nan 0.000 0.446 15 Q N -0.354 119.415 119.800 -0.051 0.000 2.020 15 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 15 Q C 2.198 178.174 176.000 -0.041 0.000 0.982 15 Q CA 2.046 57.827 55.803 -0.036 0.000 0.838 15 Q CB -0.251 28.473 28.738 -0.023 0.000 0.899 15 Q HN 0.498 nan 8.270 nan 0.000 0.423 16 V N 1.064 120.939 119.914 -0.064 0.000 2.287 16 V HA -0.277 3.843 4.120 0.000 0.000 0.248 16 V C 2.358 178.369 176.094 -0.138 0.000 1.053 16 V CA 1.271 63.525 62.300 -0.076 0.000 1.027 16 V CB -0.559 31.197 31.823 -0.111 0.000 0.646 16 V HN 0.290 nan 8.190 nan 0.000 0.447 17 L N 0.557 121.624 121.223 -0.259 0.000 2.046 17 L HA -0.108 4.232 4.340 0.000 0.000 0.208 17 L C 2.602 179.436 176.870 -0.059 0.000 1.077 17 L CA 2.279 56.936 54.840 -0.305 0.000 0.747 17 L CB -1.428 40.475 42.059 -0.260 0.000 0.896 17 L HN 0.314 nan 8.230 nan 0.000 0.432 18 A N -1.344 121.452 122.820 -0.040 0.000 2.024 18 A HA -0.250 4.070 4.320 0.000 0.000 0.220 18 A C 2.360 179.960 177.584 0.025 0.000 1.164 18 A CA 1.679 53.715 52.037 -0.003 0.000 0.643 18 A CB -0.424 18.569 19.000 -0.011 0.000 0.806 18 A HN 0.348 nan 8.150 nan 0.000 0.451 19 K N 0.379 120.805 120.400 0.042 0.000 1.991 19 K HA -0.091 4.229 4.320 0.000 0.000 0.212 19 K C 0.633 177.269 176.600 0.060 0.000 1.049 19 K CA 1.593 57.911 56.287 0.052 0.000 0.932 19 K CB -0.082 32.460 32.500 0.070 0.000 0.717 19 K HN 0.572 nan 8.250 nan 0.000 0.441 20 S N -0.450 115.320 115.700 0.117 0.000 2.112 20 S HA 0.290 4.760 4.470 0.000 0.000 0.151 20 S C -2.316 172.365 174.600 0.135 0.000 1.723 20 S CA -1.271 56.968 58.200 0.066 0.000 1.263 20 S CB 1.282 64.456 63.200 -0.043 0.000 1.194 20 S HN -0.056 nan 8.310 nan 0.000 0.419 21 P HA -0.164 nan 4.420 nan 0.000 0.216 21 P C 1.231 178.570 177.300 0.065 0.000 1.150 21 P CA 1.359 64.514 63.100 0.092 0.000 0.837 21 P CB 0.187 31.910 31.700 0.038 0.000 0.786 22 E N 0.218 120.430 120.200 0.020 0.000 2.047 22 E HA -0.119 4.231 4.350 0.000 0.000 0.191 22 E C 2.209 178.789 176.600 -0.032 0.000 0.987 22 E CA 1.407 57.803 56.400 -0.006 0.000 0.799 22 E CB -0.923 28.765 29.700 -0.019 0.000 0.752 22 E HN 0.214 nan 8.360 nan 0.000 0.449 23 A N 0.932 123.697 122.820 -0.093 0.000 1.877 23 A HA -0.179 4.141 4.320 0.000 0.000 0.216 23 A C 2.115 179.569 177.584 -0.217 0.000 1.186 23 A CA 1.286 53.204 52.037 -0.198 0.000 0.620 23 A CB -0.994 17.799 19.000 -0.346 0.000 0.822 23 A HN 0.238 nan 8.150 nan 0.000 0.443 24 Y N -0.098 120.141 120.300 -0.103 0.000 2.114 24 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 24 Y C 2.876 178.749 175.900 -0.045 0.000 1.143 24 Y CA 1.111 59.152 58.100 -0.097 0.000 1.135 24 Y CB -0.747 37.648 38.460 -0.109 0.000 0.980 24 Y HN 0.359 nan 8.280 nan 0.000 0.499 25 G N -0.428 108.443 108.800 0.118 0.000 2.442 25 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 25 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 25 G C 1.829 176.747 174.900 0.030 0.000 1.141 25 G CA 0.986 46.117 45.100 0.053 0.000 0.763 25 G HN 0.481 nan 8.290 nan 0.000 0.554 26 A N 0.323 123.158 122.820 0.024 0.000 1.969 26 A HA 0.049 4.369 4.320 0.000 0.000 0.218 26 A C 2.120 179.728 177.584 0.041 0.000 1.169 26 A CA 1.883 53.940 52.037 0.032 0.000 0.635 26 A CB -0.308 18.700 19.000 0.014 0.000 0.810 26 A HN 0.484 nan 8.150 nan 0.000 0.445 27 E N -0.696 119.526 120.200 0.037 0.000 2.107 27 E HA -0.142 4.208 4.350 0.000 0.000 0.191 27 E C 1.931 178.557 176.600 0.043 0.000 0.982 27 E CA 1.192 57.625 56.400 0.055 0.000 0.809 27 E CB -0.196 29.559 29.700 0.092 0.000 0.756 27 E HN 0.641 nan 8.360 nan 0.000 0.459 28 C N 0.690 120.011 119.300 0.035 0.000 2.418 28 C HA -0.145 4.315 4.460 0.000 0.000 0.280 28 C C 2.620 177.563 174.990 -0.079 0.000 1.223 28 C CA 0.577 59.594 59.018 -0.001 0.000 1.736 28 C CB -1.140 26.602 27.740 0.004 0.000 2.056 28 C HN 0.481 nan 8.230 nan 0.000 0.459 29 L N 1.119 122.263 121.223 -0.133 0.000 2.013 29 L HA -0.236 4.105 4.340 0.000 0.000 0.212 29 L C 2.907 179.529 176.870 -0.413 0.000 1.073 29 L CA 1.867 56.474 54.840 -0.388 0.000 0.753 29 L CB -0.956 40.937 42.059 -0.276 0.000 0.890 29 L HN 0.411 nan 8.230 nan 0.000 0.432 30 A N -0.007 122.798 122.820 -0.026 0.000 1.908 30 A HA -0.225 4.095 4.320 0.000 0.000 0.218 30 A C 2.374 180.015 177.584 0.096 0.000 1.181 30 A CA 1.643 53.777 52.037 0.162 0.000 0.627 30 A CB -0.490 18.603 19.000 0.155 0.000 0.818 30 A HN 0.332 nan 8.150 nan 0.000 0.445 31 R N -1.205 119.310 120.500 0.026 0.000 2.081 31 R HA -0.094 4.246 4.340 0.000 0.000 0.235 31 R C 2.158 178.478 176.300 0.034 0.000 1.131 31 R CA 1.424 57.544 56.100 0.033 0.000 0.960 31 R CB -0.505 29.809 30.300 0.023 0.000 0.856 31 R HN 0.533 nan 8.270 nan 0.000 0.436 32 L N 0.157 121.352 121.223 -0.047 0.000 2.046 32 L HA -0.103 4.237 4.340 0.000 0.000 0.208 32 L C 1.750 178.651 176.870 0.051 0.000 1.077 32 L CA 1.701 56.520 54.840 -0.035 0.000 0.747 32 L CB -0.392 41.535 42.059 -0.220 0.000 0.896 32 L HN 0.074 nan 8.230 nan 0.000 0.432 33 F N -1.671 118.339 119.950 0.100 0.000 2.186 33 F HA -0.177 4.350 4.527 0.000 0.000 0.299 33 F C 2.302 178.112 175.800 0.016 0.000 1.090 33 F CA 0.904 58.934 58.000 0.049 0.000 1.307 33 F CB -0.284 38.744 39.000 0.047 0.000 1.019 33 F HN -0.091 nan 8.300 nan 0.000 0.489 34 V N -0.071 119.964 119.914 0.201 0.000 2.453 34 V HA -0.227 3.893 4.120 0.000 0.000 0.247 34 V C 2.394 178.501 176.094 0.022 0.000 1.048 34 V CA 2.270 64.629 62.300 0.098 0.000 1.049 34 V CB -0.830 31.041 31.823 0.080 0.000 0.672 34 V HN 0.504 nan 8.190 nan 0.000 0.457 35 T N -3.120 111.431 114.554 -0.006 0.000 3.014 35 T HA -0.032 4.318 4.350 0.000 0.000 0.263 35 T C 0.870 175.286 174.700 -0.475 0.000 1.078 35 T CA 0.737 62.718 62.100 -0.198 0.000 1.135 35 T CB -0.123 68.644 68.868 -0.169 0.000 0.895 35 T HN 0.560 nan 8.240 nan 0.000 0.480 36 H N 0.980 120.088 119.070 0.063 0.000 2.380 36 H HA 0.285 4.841 4.556 0.000 0.000 0.231 36 H C -2.237 173.146 175.328 0.092 0.000 1.415 36 H CA -1.784 54.304 56.048 0.066 0.000 1.433 36 H CB 1.391 31.189 29.762 0.059 0.000 1.544 36 H HN 0.180 nan 8.280 nan 0.000 0.503 37 P HA -0.214 nan 4.420 nan 0.000 0.219 37 P C 1.937 179.279 177.300 0.070 0.000 1.153 37 P CA 1.892 65.029 63.100 0.061 0.000 0.865 37 P CB 0.025 31.728 31.700 0.005 0.000 0.788 38 G N -0.422 108.437 108.800 0.098 0.000 2.499 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 38 G C 1.546 176.538 174.900 0.153 0.000 1.109 38 G CA 1.289 46.441 45.100 0.088 0.000 0.749 38 G HN 0.433 nan 8.290 nan 0.000 0.568 39 S N 0.366 116.219 115.700 0.256 0.000 2.428 39 S HA 0.022 4.492 4.470 0.000 0.000 0.230 39 S C 1.967 176.868 174.600 0.502 0.000 1.014 39 S CA 1.038 59.486 58.200 0.412 0.000 0.957 39 S CB -0.114 63.315 63.200 0.382 0.000 0.784 39 S HN 0.433 nan 8.310 nan 0.000 0.499 40 K N 1.789 122.344 120.400 0.258 0.000 2.152 40 K HA -0.092 4.228 4.320 0.000 0.000 0.206 40 K C 2.383 178.963 176.600 -0.034 0.000 1.048 40 K CA 1.321 57.537 56.287 -0.119 0.000 0.933 40 K CB -0.440 31.638 32.500 -0.704 0.000 0.721 40 K HN 0.558 nan 8.250 nan 0.000 0.447 41 S N 0.095 115.757 115.700 -0.063 0.000 2.493 41 S HA -0.168 4.302 4.470 0.000 0.000 0.243 41 S C 1.472 175.848 174.600 -0.373 0.000 0.991 41 S CA 0.938 59.013 58.200 -0.208 0.000 0.957 41 S CB -0.242 62.794 63.200 -0.273 0.000 0.756 41 S HN 0.339 nan 8.310 nan 0.000 0.521 42 Y N -0.110 120.009 120.300 -0.302 0.000 2.497 42 Y HA 0.411 4.961 4.550 -0.000 0.000 0.265 42 Y C 0.044 175.454 175.900 -0.816 0.000 1.111 42 Y CA -0.349 57.384 58.100 -0.611 0.000 1.288 42 Y CB 0.301 38.228 38.460 -0.887 0.000 1.082 42 Y HN 0.252 nan 8.280 nan 0.000 0.536 43 F N 0.094 120.004 119.950 -0.066 0.000 2.493 43 F HA 0.376 4.903 4.527 0.000 0.000 0.329 43 F C -0.097 175.476 175.800 -0.379 0.000 1.126 43 F CA -1.531 56.219 58.000 -0.417 0.000 0.937 43 F CB 1.103 39.521 39.000 -0.971 0.000 1.146 43 F HN -0.220 nan 8.300 nan 0.000 0.442 44 E N 3.922 124.058 120.200 -0.106 0.000 1.932 44 E HA 0.196 4.546 4.350 0.000 0.000 0.259 44 E C -1.211 175.471 176.600 0.136 0.000 1.099 44 E CA -0.135 56.273 56.400 0.013 0.000 0.970 44 E CB 0.416 30.136 29.700 0.033 0.000 1.143 44 E HN 0.622 nan 8.360 nan 0.000 0.441 45 Y N 0.517 120.697 120.300 -0.200 0.000 2.509 45 Y HA 0.229 4.779 4.550 0.000 0.000 0.341 45 Y C 1.152 176.736 175.900 -0.527 0.000 1.038 45 Y CA -1.296 56.544 58.100 -0.434 0.000 1.089 45 Y CB 1.641 39.688 38.460 -0.688 0.000 1.241 45 Y HN 0.139 nan 8.280 nan 0.000 0.468 46 K N 0.240 120.532 120.400 -0.181 0.000 2.137 46 K HA -0.027 4.293 4.320 0.000 0.000 0.202 46 K C -0.279 176.196 176.600 -0.207 0.000 1.052 46 K CA 0.952 57.146 56.287 -0.155 0.000 0.961 46 K CB 0.184 32.629 32.500 -0.091 0.000 0.741 46 K HN 0.419 nan 8.250 nan 0.000 0.452 47 D N -1.227 119.019 120.400 -0.257 0.000 2.492 47 D HA 0.118 4.758 4.640 0.000 0.000 0.248 47 D C -0.549 175.611 176.300 -0.233 0.000 1.101 47 D CA -0.449 53.443 54.000 -0.179 0.000 0.840 47 D CB 0.701 41.443 40.800 -0.097 0.000 1.209 47 D HN -0.033 nan 8.370 nan 0.000 0.524 48 Y N 1.049 121.362 120.300 0.021 0.000 2.457 48 Y HA 0.091 4.641 4.550 0.000 0.000 0.263 48 Y C 1.582 177.567 175.900 0.141 0.000 1.164 48 Y CA -0.194 57.910 58.100 0.006 0.000 1.274 48 Y CB 0.196 38.550 38.460 -0.177 0.000 1.097 48 Y HN 0.284 nan 8.280 nan 0.000 0.523 49 S N 0.016 115.836 115.700 0.200 0.000 2.634 49 S HA 0.373 4.843 4.470 0.000 0.000 0.261 49 S C 1.699 176.382 174.600 0.139 0.000 1.271 49 S CA -0.127 58.170 58.200 0.162 0.000 0.985 49 S CB 1.405 64.662 63.200 0.095 0.000 0.968 49 S HN 0.261 nan 8.310 nan 0.000 0.568 50 A N 0.869 123.753 122.820 0.106 0.000 2.121 50 A HA 0.261 4.581 4.320 0.000 0.000 0.218 50 A C 2.209 179.814 177.584 0.034 0.000 1.154 50 A CA 1.403 53.484 52.037 0.073 0.000 0.679 50 A CB -1.421 17.610 19.000 0.051 0.000 0.795 50 A HN 1.309 nan 8.150 nan 0.000 0.458 51 A N -0.082 122.754 122.820 0.026 0.000 2.067 51 A HA 0.396 4.716 4.320 0.000 0.000 0.217 51 A C 1.571 179.143 177.584 -0.020 0.000 1.156 51 A CA 0.691 52.728 52.037 -0.000 0.000 0.683 51 A CB -1.041 17.960 19.000 0.001 0.000 0.808 51 A HN 0.788 nan 8.150 nan 0.000 0.455 52 G N -1.286 107.502 108.800 -0.019 0.000 2.391 52 G HA2 0.336 4.296 3.960 0.000 0.000 0.234 52 G HA3 0.336 4.296 3.960 0.000 0.000 0.234 52 G C 1.008 175.845 174.900 -0.106 0.000 1.284 52 G CA 0.132 45.186 45.100 -0.075 0.000 0.873 52 G HN 0.640 nan 8.290 nan 0.000 0.549 53 A N 2.149 124.885 122.820 -0.140 0.000 1.968 53 A HA 0.048 4.368 4.320 0.000 0.000 0.217 53 A C 2.378 179.846 177.584 -0.195 0.000 1.169 53 A CA 1.251 53.207 52.037 -0.135 0.000 0.638 53 A CB -0.129 18.802 19.000 -0.115 0.000 0.812 53 A HN 0.519 nan 8.150 nan 0.000 0.446 54 K N -0.199 119.983 120.400 -0.363 0.000 2.167 54 K HA 0.045 4.365 4.320 0.000 0.000 0.203 54 K C 1.949 178.268 176.600 -0.469 0.000 1.052 54 K CA 0.960 56.900 56.287 -0.579 0.000 0.956 54 K CB -0.477 31.270 32.500 -1.255 0.000 0.735 54 K HN 0.341 nan 8.250 nan 0.000 0.451 55 V N 1.969 121.689 119.914 -0.324 0.000 2.295 55 V HA -0.255 3.865 4.120 0.000 0.000 0.246 55 V C 2.446 178.554 176.094 0.023 0.000 1.049 55 V CA 1.655 63.952 62.300 -0.005 0.000 1.024 55 V CB -0.406 31.484 31.823 0.111 0.000 0.648 55 V HN 0.360 nan 8.190 nan 0.000 0.447 56 Q N -0.446 119.340 119.800 -0.024 0.000 2.020 56 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 56 Q C 2.383 178.383 176.000 -0.001 0.000 0.982 56 Q CA 2.052 57.847 55.803 -0.012 0.000 0.838 56 Q CB -0.457 28.262 28.738 -0.031 0.000 0.899 56 Q HN 0.543 nan 8.270 nan 0.000 0.423 57 V N 0.397 120.303 119.914 -0.012 0.000 2.255 57 V HA -0.301 3.819 4.120 0.000 0.000 0.247 57 V C 2.127 178.266 176.094 0.074 0.000 1.051 57 V CA 2.369 64.679 62.300 0.017 0.000 1.018 57 V CB -0.754 31.071 31.823 0.004 0.000 0.641 57 V HN 0.391 nan 8.190 nan 0.000 0.445 58 H N 0.698 119.760 119.070 -0.012 0.000 2.353 58 H HA -0.044 4.512 4.556 0.000 0.000 0.300 58 H C 2.278 177.632 175.328 0.043 0.000 1.090 58 H CA 1.612 57.689 56.048 0.049 0.000 1.327 58 H CB -0.795 29.030 29.762 0.105 0.000 1.383 58 H HN 0.375 nan 8.280 nan 0.000 0.508 59 G N -0.845 107.983 108.800 0.047 0.000 2.469 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 59 G C 1.946 176.831 174.900 -0.025 0.000 1.136 59 G CA 0.868 45.967 45.100 -0.002 0.000 0.759 59 G HN 0.572 nan 8.290 nan 0.000 0.562 60 G N 0.108 108.898 108.800 -0.018 0.000 2.421 60 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 60 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 60 G C 1.759 176.637 174.900 -0.036 0.000 1.143 60 G CA 0.877 45.969 45.100 -0.012 0.000 0.784 60 G HN 0.440 nan 8.290 nan 0.000 0.541 61 K N 0.048 120.402 120.400 -0.078 0.000 2.057 61 K HA -0.022 4.298 4.320 0.000 0.000 0.207 61 K C 2.612 179.147 176.600 -0.108 0.000 1.049 61 K CA 1.024 57.251 56.287 -0.100 0.000 0.931 61 K CB -0.232 32.170 32.500 -0.164 0.000 0.714 61 K HN 0.216 nan 8.250 nan 0.000 0.440 62 V N 2.067 121.891 119.914 -0.150 0.000 2.237 62 V HA -0.275 3.845 4.120 0.000 0.000 0.245 62 V C 2.277 178.346 176.094 -0.041 0.000 1.046 62 V CA 1.532 63.779 62.300 -0.087 0.000 1.007 62 V CB -0.403 31.375 31.823 -0.074 0.000 0.638 62 V HN 0.273 nan 8.190 nan 0.000 0.445 63 I N -0.165 120.387 120.570 -0.029 0.000 2.361 63 I HA -0.203 3.967 4.170 0.000 0.000 0.251 63 I C 2.580 178.686 176.117 -0.019 0.000 1.133 63 I CA 1.584 62.874 61.300 -0.017 0.000 1.413 63 I CB -1.237 36.767 38.000 0.007 0.000 1.073 63 I HN 0.309 nan 8.210 nan 0.000 0.424 64 R N 0.536 121.026 120.500 -0.016 0.000 2.115 64 R HA -0.074 4.266 4.340 0.000 0.000 0.230 64 R C 2.329 178.626 176.300 -0.005 0.000 1.111 64 R CA 1.333 57.427 56.100 -0.009 0.000 0.976 64 R CB -0.031 30.265 30.300 -0.007 0.000 0.870 64 R HN 0.364 nan 8.270 nan 0.000 0.445 65 A N -0.278 122.535 122.820 -0.012 0.000 1.930 65 A HA -0.037 4.283 4.320 0.000 0.000 0.215 65 A C 2.132 179.720 177.584 0.007 0.000 1.176 65 A CA 0.768 52.802 52.037 -0.005 0.000 0.632 65 A CB -0.235 18.750 19.000 -0.025 0.000 0.819 65 A HN 0.162 nan 8.150 nan 0.000 0.445 66 V N -0.365 119.543 119.914 -0.009 0.000 2.407 66 V HA -0.199 3.921 4.120 0.000 0.000 0.248 66 V C 2.556 178.641 176.094 -0.015 0.000 1.055 66 V CA 1.944 64.237 62.300 -0.012 0.000 1.049 66 V CB -0.318 31.492 31.823 -0.021 0.000 0.662 66 V HN 0.370 nan 8.190 nan 0.000 0.455 67 V N -0.580 119.324 119.914 -0.017 0.000 2.379 67 V HA -0.229 3.891 4.120 0.000 0.000 0.245 67 V C 2.357 178.449 176.094 -0.004 0.000 1.044 67 V CA 2.118 64.405 62.300 -0.021 0.000 1.036 67 V CB -0.504 31.305 31.823 -0.023 0.000 0.664 67 V HN 0.489 nan 8.190 nan 0.000 0.453 68 K N -0.035 120.375 120.400 0.017 0.000 2.148 68 K HA -0.099 4.221 4.320 0.000 0.000 0.204 68 K C 2.178 178.772 176.600 -0.010 0.000 1.050 68 K CA 1.294 57.598 56.287 0.027 0.000 0.942 68 K CB -0.303 32.233 32.500 0.060 0.000 0.724 68 K HN 0.455 nan 8.250 nan 0.000 0.446 69 A N 0.850 123.701 122.820 0.051 0.000 1.933 69 A HA -0.107 4.213 4.320 0.000 0.000 0.218 69 A C 2.278 179.835 177.584 -0.044 0.000 1.175 69 A CA 1.773 53.832 52.037 0.037 0.000 0.628 69 A CB -0.753 18.285 19.000 0.063 0.000 0.814 69 A HN 0.401 nan 8.150 nan 0.000 0.444 70 A N 0.197 122.983 122.820 -0.056 0.000 1.978 70 A HA -0.174 4.146 4.320 0.000 0.000 0.220 70 A C 1.746 179.266 177.584 -0.108 0.000 1.170 70 A CA 1.571 53.540 52.037 -0.113 0.000 0.636 70 A CB -0.514 18.430 19.000 -0.094 0.000 0.810 70 A HN 0.679 nan 8.150 nan 0.000 0.448 71 E N -0.926 119.256 120.200 -0.030 0.000 2.511 71 E HA -0.042 4.308 4.350 0.000 0.000 0.196 71 E C 0.080 176.577 176.600 -0.170 0.000 1.066 71 E CA 0.515 56.881 56.400 -0.057 0.000 0.871 71 E CB -0.107 29.595 29.700 0.002 0.000 0.863 71 E HN 0.813 nan 8.360 nan 0.000 0.520 72 H N -0.117 118.793 119.070 -0.267 0.000 2.637 72 H HA 0.080 4.636 4.556 0.000 0.000 0.245 72 H C 1.643 176.864 175.328 -0.178 0.000 1.190 72 H CA -0.042 55.846 56.048 -0.266 0.000 0.934 72 H CB 0.781 30.241 29.762 -0.503 0.000 1.950 72 H HN 0.053 nan 8.280 nan 0.000 0.614 73 V N -2.028 117.818 119.914 -0.113 0.000 2.546 73 V HA -0.237 3.883 4.120 0.000 0.000 0.254 73 V C 1.104 177.194 176.094 -0.007 0.000 1.076 73 V CA 2.074 64.279 62.300 -0.159 0.000 1.087 73 V CB -0.278 31.260 31.823 -0.475 0.000 0.674 73 V HN 0.198 nan 8.190 nan 0.000 0.470 74 D N 1.408 121.802 120.400 -0.011 0.000 2.317 74 D HA -0.025 4.615 4.640 0.000 0.000 0.211 74 D C 0.895 177.228 176.300 0.055 0.000 0.966 74 D CA 1.364 55.382 54.000 0.030 0.000 0.876 74 D CB -0.054 40.743 40.800 -0.006 0.000 0.927 74 D HN 0.896 nan 8.370 nan 0.000 0.519 75 D N -0.033 120.409 120.400 0.071 0.000 3.100 75 D HA 0.008 4.648 4.640 0.000 0.000 0.350 75 D C 1.054 177.446 176.300 0.154 0.000 1.310 75 D CA -0.173 53.893 54.000 0.110 0.000 0.741 75 D CB -0.438 40.422 40.800 0.100 0.000 1.248 75 D HN 0.143 nan 8.370 nan 0.000 0.527 76 L N -0.033 121.280 121.223 0.150 0.000 2.046 76 L HA -0.191 4.149 4.340 0.000 0.000 0.208 76 L C 2.476 179.438 176.870 0.153 0.000 1.077 76 L CA 1.314 56.253 54.840 0.164 0.000 0.747 76 L CB -0.554 41.585 42.059 0.135 0.000 0.896 76 L HN 0.303 nan 8.230 nan 0.000 0.432 77 H N 0.251 119.356 119.070 0.059 0.000 2.319 77 H HA -0.180 4.376 4.556 0.000 0.000 0.299 77 H C 2.421 177.765 175.328 0.027 0.000 1.092 77 H CA 2.011 58.077 56.048 0.029 0.000 1.302 77 H CB -0.006 29.771 29.762 0.025 0.000 1.373 77 H HN 0.368 nan 8.280 nan 0.000 0.497 78 S N -1.006 114.686 115.700 -0.014 0.000 2.436 78 S HA -0.165 4.305 4.470 0.000 0.000 0.228 78 S C 2.187 176.773 174.600 -0.024 0.000 1.014 78 S CA 0.952 59.111 58.200 -0.068 0.000 0.950 78 S CB -0.556 62.667 63.200 0.039 0.000 0.784 78 S HN 0.705 nan 8.310 nan 0.000 0.504 79 H N 1.511 120.544 119.070 -0.062 0.000 2.395 79 H HA 0.173 4.729 4.556 0.000 0.000 0.299 79 H C 1.373 176.625 175.328 -0.127 0.000 1.070 79 H CA 1.289 57.278 56.048 -0.099 0.000 1.356 79 H CB -0.042 29.647 29.762 -0.121 0.000 1.401 79 H HN 0.382 nan 8.280 nan 0.000 0.524 80 L N 0.823 121.901 121.223 -0.243 0.000 2.611 80 L HA 0.042 4.382 4.340 0.000 0.000 0.229 80 L C 2.246 178.983 176.870 -0.222 0.000 1.137 80 L CA -0.080 54.585 54.840 -0.291 0.000 0.901 80 L CB 0.027 41.977 42.059 -0.182 0.000 1.098 80 L HN 0.276 nan 8.230 nan 0.000 0.456 81 E N 0.778 120.844 120.200 -0.224 0.000 2.065 81 E HA -0.267 4.083 4.350 0.000 0.000 0.201 81 E C 1.924 178.442 176.600 -0.136 0.000 1.016 81 E CA 2.503 58.781 56.400 -0.204 0.000 0.818 81 E CB 0.112 29.695 29.700 -0.195 0.000 0.749 81 E HN 0.578 nan 8.360 nan 0.000 0.453 82 T N 0.263 114.744 114.554 -0.121 0.000 2.812 82 T HA -0.135 4.215 4.350 0.000 0.000 0.264 82 T C 1.953 176.626 174.700 -0.045 0.000 1.042 82 T CA 0.656 62.711 62.100 -0.076 0.000 1.140 82 T CB -0.351 68.476 68.868 -0.069 0.000 0.870 82 T HN 0.022 nan 8.240 nan 0.000 0.445 83 L N 1.607 122.794 121.223 -0.060 0.000 2.131 83 L HA 0.189 4.529 4.340 0.000 0.000 0.210 83 L C 2.728 179.672 176.870 0.124 0.000 1.092 83 L CA 1.444 56.306 54.840 0.037 0.000 0.759 83 L CB -1.059 40.973 42.059 -0.044 0.000 0.903 83 L HN 0.356 nan 8.230 nan 0.000 0.435 84 A N -1.166 121.642 122.820 -0.020 0.000 1.929 84 A HA -0.074 4.246 4.320 0.000 0.000 0.216 84 A C 2.195 179.755 177.584 -0.039 0.000 1.176 84 A CA 1.308 53.315 52.037 -0.051 0.000 0.628 84 A CB -0.645 18.285 19.000 -0.117 0.000 0.816 84 A HN 0.422 nan 8.150 nan 0.000 0.444 85 L N -0.601 120.598 121.223 -0.040 0.000 2.201 85 L HA -0.121 4.219 4.340 0.000 0.000 0.212 85 L C 2.602 179.458 176.870 -0.023 0.000 1.105 85 L CA 1.440 56.255 54.840 -0.042 0.000 0.775 85 L CB -0.539 41.499 42.059 -0.036 0.000 0.913 85 L HN 0.333 nan 8.230 nan 0.000 0.440 86 T N -2.083 112.477 114.554 0.009 0.000 2.770 86 T HA -0.137 4.213 4.350 0.000 0.000 0.258 86 T C 1.715 176.384 174.700 -0.050 0.000 1.039 86 T CA 1.220 63.307 62.100 -0.021 0.000 1.143 86 T CB -0.166 68.684 68.868 -0.031 0.000 0.866 86 T HN 0.356 nan 8.240 nan 0.000 0.428 87 H N 0.134 119.197 119.070 -0.012 0.000 2.462 87 H HA 0.232 4.788 4.556 0.000 0.000 0.292 87 H C 2.084 177.368 175.328 -0.072 0.000 1.049 87 H CA 0.967 57.026 56.048 0.019 0.000 1.334 87 H CB -0.334 29.511 29.762 0.139 0.000 1.404 87 H HN 0.375 nan 8.280 nan 0.000 0.544 88 G N 0.285 109.017 108.800 -0.114 0.000 2.558 88 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 88 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 88 G C 1.418 176.233 174.900 -0.141 0.000 1.567 88 G CA 0.192 44.988 45.100 -0.506 0.000 0.950 88 G HN 0.270 nan 8.290 nan 0.000 0.517 89 K N 0.203 120.557 120.400 -0.076 0.000 2.160 89 K HA -0.128 4.192 4.320 0.000 0.000 0.206 89 K C 2.329 178.953 176.600 0.041 0.000 1.047 89 K CA 1.822 58.128 56.287 0.032 0.000 0.930 89 K CB -0.119 32.392 32.500 0.018 0.000 0.720 89 K HN 0.281 nan 8.250 nan 0.000 0.450 90 K N 0.019 120.427 120.400 0.013 0.000 2.020 90 K HA 0.053 4.373 4.320 0.000 0.000 0.206 90 K C 1.859 178.473 176.600 0.023 0.000 1.038 90 K CA 1.044 57.338 56.287 0.011 0.000 0.947 90 K CB 0.069 32.561 32.500 -0.013 0.000 0.744 90 K HN 0.079 nan 8.250 nan 0.000 0.442 91 L N 0.959 122.193 121.223 0.019 0.000 2.509 91 L HA 0.148 4.488 4.340 0.000 0.000 0.222 91 L C 0.153 177.104 176.870 0.135 0.000 1.123 91 L CA 0.033 54.900 54.840 0.046 0.000 0.856 91 L CB 0.055 42.107 42.059 -0.013 0.000 0.985 91 L HN 0.289 nan 8.230 nan 0.000 0.456 92 L N 0.280 121.607 121.223 0.172 0.000 3.660 92 L HA -0.204 4.136 4.340 0.000 0.000 0.440 92 L C -0.175 176.898 176.870 0.339 0.000 1.262 92 L CA -0.334 54.677 54.840 0.284 0.000 0.837 92 L CB -1.868 40.303 42.059 0.186 0.000 1.689 92 L HN -0.033 nan 8.230 nan 0.000 0.890 93 V N 0.280 120.371 119.914 0.295 0.000 2.529 93 V HA 0.017 4.137 4.120 0.000 0.000 0.292 93 V C 1.075 177.251 176.094 0.137 0.000 1.028 93 V CA 0.012 62.358 62.300 0.077 0.000 1.074 93 V CB 1.185 32.857 31.823 -0.251 0.000 0.958 93 V HN 0.235 nan 8.190 nan 0.000 0.481 94 D N 8.606 129.058 120.400 0.086 0.000 2.434 94 D HA 0.034 4.674 4.640 0.000 0.000 0.252 94 D C -1.090 175.173 176.300 -0.062 0.000 1.185 94 D CA -1.462 52.558 54.000 0.034 0.000 0.886 94 D CB 1.687 42.522 40.800 0.058 0.000 1.148 94 D HN 0.313 nan 8.370 nan 0.000 0.483 95 P HA -0.179 nan 4.420 nan 0.000 0.222 95 P C 0.965 178.332 177.300 0.111 0.000 1.142 95 P CA 0.875 64.120 63.100 0.242 0.000 0.788 95 P CB 0.379 32.264 31.700 0.308 0.000 0.767 96 Q N -0.639 119.163 119.800 0.003 0.000 2.364 96 Q HA -0.054 4.287 4.340 0.000 0.000 0.207 96 Q C 1.719 177.668 176.000 -0.085 0.000 0.970 96 Q CA 0.727 56.522 55.803 -0.013 0.000 0.888 96 Q CB -0.560 28.171 28.738 -0.012 0.000 0.951 96 Q HN 0.478 nan 8.270 nan 0.000 0.469 97 N N -0.203 118.370 118.700 -0.212 0.000 2.416 97 N HA -0.012 4.729 4.740 0.000 0.000 0.177 97 N C 1.559 176.926 175.510 -0.240 0.000 1.036 97 N CA 0.370 53.255 53.050 -0.276 0.000 0.901 97 N CB -0.074 38.174 38.487 -0.397 0.000 0.976 97 N HN 0.234 nan 8.380 nan 0.000 0.444 98 F N 2.292 122.213 119.950 -0.048 0.000 2.026 98 F HA -0.109 4.418 4.527 -0.000 0.000 0.296 98 F C -0.242 175.533 175.800 -0.042 0.000 1.133 98 F CA 1.029 59.003 58.000 -0.044 0.000 1.188 98 F CB -1.627 37.356 39.000 -0.029 0.000 0.968 98 F HN 0.065 nan 8.300 nan 0.000 0.476 99 P HA -0.215 nan 4.420 nan 0.000 0.218 99 P C 1.489 178.802 177.300 0.022 0.000 1.146 99 P CA 1.768 64.917 63.100 0.083 0.000 0.813 99 P CB -0.218 31.520 31.700 0.063 0.000 0.778 100 M N -1.499 118.065 119.600 -0.059 0.000 2.132 100 M HA -0.121 4.359 4.480 0.000 0.000 0.263 100 M C 2.074 178.345 176.300 -0.048 0.000 1.065 100 M CA 1.381 56.587 55.300 -0.155 0.000 1.122 100 M CB -0.773 31.576 32.600 -0.419 0.000 1.365 100 M HN -0.097 nan 8.290 nan 0.000 0.411 101 L N -0.679 120.534 121.223 -0.017 0.000 2.056 101 L HA -0.085 4.255 4.340 0.000 0.000 0.207 101 L C 2.329 179.219 176.870 0.034 0.000 1.078 101 L CA 1.746 56.590 54.840 0.007 0.000 0.749 101 L CB -0.812 41.266 42.059 0.032 0.000 0.901 101 L HN 0.155 nan 8.230 nan 0.000 0.433 102 S N -0.326 115.409 115.700 0.058 0.000 2.359 102 S HA -0.217 4.253 4.470 0.000 0.000 0.223 102 S C 1.850 176.491 174.600 0.068 0.000 1.039 102 S CA 1.514 59.755 58.200 0.068 0.000 1.042 102 S CB -0.313 62.936 63.200 0.082 0.000 0.915 102 S HN 0.464 nan 8.310 nan 0.000 0.439 103 E N 0.461 120.703 120.200 0.071 0.000 2.118 103 E HA -0.091 4.259 4.350 0.000 0.000 0.195 103 E C 2.235 178.867 176.600 0.053 0.000 0.992 103 E CA 0.582 57.030 56.400 0.080 0.000 0.804 103 E CB -0.681 29.074 29.700 0.091 0.000 0.741 103 E HN 0.500 nan 8.360 nan 0.000 0.458 104 C N -0.086 119.241 119.300 0.044 0.000 2.440 104 C HA -0.006 4.455 4.460 0.000 0.000 0.278 104 C C 2.669 177.665 174.990 0.010 0.000 1.295 104 C CA 0.142 59.177 59.018 0.028 0.000 1.738 104 C CB -0.884 26.867 27.740 0.018 0.000 1.987 104 C HN 0.388 nan 8.230 nan 0.000 0.492 105 I N 0.380 120.958 120.570 0.013 0.000 2.315 105 I HA -0.162 4.008 4.170 0.000 0.000 0.248 105 I C 2.366 178.465 176.117 -0.030 0.000 1.117 105 I CA 1.248 62.550 61.300 0.004 0.000 1.404 105 I CB -0.318 37.691 38.000 0.013 0.000 1.071 105 I HN 0.276 nan 8.210 nan 0.000 0.419 106 I N 0.181 120.743 120.570 -0.012 0.000 2.202 106 I HA -0.215 3.955 4.170 0.000 0.000 0.242 106 I C 2.599 178.601 176.117 -0.191 0.000 1.091 106 I CA 1.446 62.715 61.300 -0.052 0.000 1.368 106 I CB -0.621 37.409 38.000 0.051 0.000 1.058 106 I HN 0.067 nan 8.210 nan 0.000 0.410 107 V N 0.745 120.601 119.914 -0.097 0.000 2.407 107 V HA -0.251 3.869 4.120 0.000 0.000 0.248 107 V C 2.542 178.547 176.094 -0.149 0.000 1.055 107 V CA 2.119 64.354 62.300 -0.108 0.000 1.049 107 V CB -0.956 30.848 31.823 -0.033 0.000 0.662 107 V HN 0.444 nan 8.190 nan 0.000 0.455 108 T N 0.447 114.947 114.554 -0.090 0.000 2.746 108 T HA -0.123 4.227 4.350 0.000 0.000 0.267 108 T C 1.868 176.541 174.700 -0.045 0.000 1.039 108 T CA 1.495 63.587 62.100 -0.014 0.000 1.142 108 T CB -0.274 68.657 68.868 0.104 0.000 0.866 108 T HN 0.314 nan 8.240 nan 0.000 0.444 109 L N 0.758 121.859 121.223 -0.204 0.000 2.093 109 L HA -0.024 4.316 4.340 0.000 0.000 0.208 109 L C 2.918 179.423 176.870 -0.608 0.000 1.085 109 L CA 1.018 55.640 54.840 -0.364 0.000 0.755 109 L CB -0.603 41.136 42.059 -0.534 0.000 0.904 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 A N -1.162 121.182 122.820 -0.793 0.000 2.172 110 A HA -0.128 4.192 4.320 0.000 0.000 0.216 110 A C 2.266 179.687 177.584 -0.272 0.000 1.154 110 A CA 1.817 53.496 52.037 -0.597 0.000 0.701 110 A CB -0.525 18.267 19.000 -0.348 0.000 0.789 110 A HN 0.345 nan 8.150 nan 0.000 0.465 111 T N -1.777 112.602 114.554 -0.291 0.000 3.031 111 T HA 0.052 4.402 4.350 0.000 0.000 0.254 111 T C 1.632 176.105 174.700 -0.378 0.000 1.060 111 T CA 0.874 62.775 62.100 -0.332 0.000 1.135 111 T CB -0.175 68.431 68.868 -0.437 0.000 0.896 111 T HN 0.658 nan 8.240 nan 0.000 0.472 112 H N -0.418 118.638 119.070 -0.022 0.000 2.506 112 H HA 0.280 4.836 4.556 0.000 0.000 0.289 112 H C 0.270 175.613 175.328 0.025 0.000 1.009 112 H CA -0.070 56.004 56.048 0.043 0.000 1.303 112 H CB -0.063 29.817 29.762 0.197 0.000 1.453 112 H HN 0.173 nan 8.280 nan 0.000 0.526 113 L N 2.790 124.062 121.223 0.081 0.000 2.490 113 L HA -0.048 4.292 4.340 0.000 0.000 0.274 113 L C 1.840 178.749 176.870 0.065 0.000 1.201 113 L CA 0.567 55.442 54.840 0.059 0.000 0.869 113 L CB 0.787 42.861 42.059 0.026 0.000 1.123 113 L HN 0.303 nan 8.230 nan 0.000 0.484 114 T N -0.053 114.545 114.554 0.074 0.000 2.821 114 T HA -0.076 4.274 4.350 0.000 0.000 0.267 114 T C 0.408 175.155 174.700 0.079 0.000 1.046 114 T CA 0.952 63.091 62.100 0.065 0.000 1.139 114 T CB -0.209 68.692 68.868 0.056 0.000 0.871 114 T HN 0.584 nan 8.240 nan 0.000 0.454 115 E N -0.001 120.262 120.200 0.105 0.000 2.246 115 E HA 0.517 4.867 4.350 0.000 0.000 0.266 115 E C -1.563 175.176 176.600 0.231 0.000 0.880 115 E CA -1.219 55.258 56.400 0.129 0.000 0.762 115 E CB 1.175 30.927 29.700 0.087 0.000 1.180 115 E HN 0.108 nan 8.360 nan 0.000 0.416 116 F N 3.608 123.569 119.950 0.018 0.000 2.593 116 F HA 0.338 4.865 4.527 0.000 0.000 0.336 116 F C -0.579 175.246 175.800 0.041 0.000 1.491 116 F CA -0.673 57.337 58.000 0.017 0.000 1.114 116 F CB 0.548 39.540 39.000 -0.013 0.000 1.468 116 F HN 0.585 nan 8.300 nan 0.000 0.579 117 S N 1.472 117.132 115.700 -0.068 0.000 2.600 117 S HA 0.344 4.814 4.470 0.000 0.000 0.265 117 S C -1.704 172.788 174.600 -0.180 0.000 1.325 117 S CA -0.844 57.305 58.200 -0.086 0.000 1.002 117 S CB 1.194 64.372 63.200 -0.036 0.000 0.921 117 S HN 0.233 nan 8.310 nan 0.000 0.554 118 P HA -0.122 nan 4.420 nan 0.000 0.217 118 P C 0.538 177.757 177.300 -0.134 0.000 1.148 118 P CA 1.546 64.575 63.100 -0.119 0.000 0.834 118 P CB -0.101 31.551 31.700 -0.080 0.000 0.783 119 D N -1.841 118.499 120.400 -0.101 0.000 2.097 119 D HA -0.106 4.534 4.640 0.000 0.000 0.197 119 D C 1.878 178.132 176.300 -0.077 0.000 0.984 119 D CA 1.428 55.383 54.000 -0.075 0.000 0.826 119 D CB -0.675 40.098 40.800 -0.045 0.000 0.973 119 D HN 0.118 nan 8.370 nan 0.000 0.460 120 T N -1.348 113.140 114.554 -0.111 0.000 2.770 120 T HA -0.148 4.202 4.350 0.000 0.000 0.263 120 T C 1.671 176.282 174.700 -0.148 0.000 1.039 120 T CA 1.168 63.213 62.100 -0.092 0.000 1.142 120 T CB -0.497 68.332 68.868 -0.064 0.000 0.868 120 T HN 0.363 nan 8.240 nan 0.000 0.435 121 H N -0.314 118.391 119.070 -0.608 0.000 2.289 121 H HA -0.181 4.375 4.556 0.000 0.000 0.296 121 H C 2.639 177.855 175.328 -0.187 0.000 1.091 121 H CA 1.511 57.170 56.048 -0.648 0.000 1.274 121 H CB -0.365 28.964 29.762 -0.721 0.000 1.364 121 H HN 0.389 nan 8.280 nan 0.000 0.490 122 C N 0.702 119.958 119.300 -0.073 0.000 2.403 122 C HA -0.142 4.318 4.460 0.000 0.000 0.277 122 C C 3.108 178.106 174.990 0.013 0.000 1.248 122 C CA 1.260 60.228 59.018 -0.083 0.000 1.762 122 C CB -1.554 26.119 27.740 -0.111 0.000 2.014 122 C HN 0.748 nan 8.230 nan 0.000 0.486 123 A N -0.701 122.147 122.820 0.047 0.000 1.897 123 A HA -0.014 4.306 4.320 0.000 0.000 0.215 123 A C 2.324 180.021 177.584 0.188 0.000 1.181 123 A CA 1.970 54.081 52.037 0.124 0.000 0.620 123 A CB -0.751 18.317 19.000 0.114 0.000 0.821 123 A HN 0.421 nan 8.150 nan 0.000 0.443 124 V N 0.397 120.414 119.914 0.173 0.000 2.307 124 V HA -0.259 3.861 4.120 0.000 0.000 0.245 124 V C 2.287 178.498 176.094 0.194 0.000 1.045 124 V CA 2.482 64.896 62.300 0.191 0.000 1.024 124 V CB -0.770 31.203 31.823 0.250 0.000 0.651 124 V HN 0.740 nan 8.190 nan 0.000 0.449 125 D N -0.234 120.292 120.400 0.210 0.000 2.149 125 D HA -0.256 4.385 4.640 0.000 0.000 0.198 125 D C 2.223 178.598 176.300 0.124 0.000 0.990 125 D CA 1.537 55.642 54.000 0.174 0.000 0.839 125 D CB -0.094 40.797 40.800 0.152 0.000 0.948 125 D HN 0.338 nan 8.370 nan 0.000 0.460 126 K N -0.257 120.215 120.400 0.120 0.000 2.097 126 K HA -0.085 4.235 4.320 0.000 0.000 0.205 126 K C 2.139 178.903 176.600 0.273 0.000 1.050 126 K CA 0.565 56.907 56.287 0.093 0.000 0.938 126 K CB -0.121 32.358 32.500 -0.034 0.000 0.718 126 K HN 0.213 nan 8.250 nan 0.000 0.442 127 L N 0.995 122.435 121.223 0.361 0.000 2.005 127 L HA -0.180 4.160 4.340 0.000 0.000 0.207 127 L C 2.129 179.094 176.870 0.157 0.000 1.072 127 L CA 1.407 56.427 54.840 0.301 0.000 0.744 127 L CB -0.356 41.778 42.059 0.124 0.000 0.895 127 L HN 0.305 nan 8.230 nan 0.000 0.433 128 L N -0.184 121.109 121.223 0.117 0.000 2.012 128 L HA -0.254 4.087 4.340 0.000 0.000 0.210 128 L C 2.922 179.821 176.870 0.048 0.000 1.073 128 L CA 1.738 56.620 54.840 0.069 0.000 0.748 128 L CB -0.790 41.317 42.059 0.079 0.000 0.891 128 L HN 0.438 nan 8.230 nan 0.000 0.431 129 S N 0.126 115.864 115.700 0.063 0.000 2.400 129 S HA -0.189 4.281 4.470 0.000 0.000 0.232 129 S C 2.102 176.712 174.600 0.017 0.000 1.025 129 S CA 1.006 59.225 58.200 0.032 0.000 0.993 129 S CB -0.312 62.907 63.200 0.031 0.000 0.808 129 S HN 0.367 nan 8.310 nan 0.000 0.478 130 A N 1.639 124.498 122.820 0.064 0.000 1.898 130 A HA 0.177 4.497 4.320 0.000 0.000 0.216 130 A C 2.226 179.823 177.584 0.021 0.000 1.181 130 A CA 1.253 53.334 52.037 0.074 0.000 0.620 130 A CB -0.732 18.389 19.000 0.202 0.000 0.819 130 A HN 0.599 nan 8.150 nan 0.000 0.442 131 I N -0.526 120.045 120.570 0.002 0.000 2.179 131 I HA -0.324 3.846 4.170 0.000 0.000 0.242 131 I C 2.473 178.477 176.117 -0.189 0.000 1.088 131 I CA 1.191 62.451 61.300 -0.067 0.000 1.357 131 I CB -0.442 37.522 38.000 -0.060 0.000 1.051 131 I HN 0.373 nan 8.210 nan 0.000 0.409 132 C N 0.067 119.237 119.300 -0.216 0.000 2.413 132 C HA -0.201 4.259 4.460 0.000 0.000 0.277 132 C C 2.837 177.580 174.990 -0.412 0.000 1.265 132 C CA 0.978 59.734 59.018 -0.436 0.000 1.752 132 C CB -1.189 26.405 27.740 -0.242 0.000 1.998 132 C HN 0.560 nan 8.230 nan 0.000 0.489 133 Q N 0.560 120.247 119.800 -0.188 0.000 2.226 133 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 133 Q C 1.935 177.868 176.000 -0.112 0.000 0.975 133 Q CA 1.432 57.168 55.803 -0.111 0.000 0.866 133 Q CB -0.041 28.672 28.738 -0.043 0.000 0.915 133 Q HN 0.611 nan 8.270 nan 0.000 0.440 134 E N 0.211 120.330 120.200 -0.135 0.000 2.086 134 E HA -0.085 4.265 4.350 0.000 0.000 0.190 134 E C 1.963 178.448 176.600 -0.192 0.000 0.975 134 E CA 0.431 56.776 56.400 -0.092 0.000 0.813 134 E CB -0.090 29.575 29.700 -0.059 0.000 0.768 134 E HN 0.275 nan 8.360 nan 0.000 0.457 135 L N 1.314 122.314 121.223 -0.373 0.000 2.275 135 L HA -0.080 4.260 4.340 0.000 0.000 0.215 135 L C 1.762 178.389 176.870 -0.405 0.000 1.119 135 L CA 1.320 55.874 54.840 -0.477 0.000 0.790 135 L CB -0.540 41.027 42.059 -0.819 0.000 0.919 135 L HN 0.013 nan 8.230 nan 0.000 0.443 136 S N -3.133 112.350 115.700 -0.362 0.000 2.561 136 S HA 0.151 4.621 4.470 0.000 0.000 0.245 136 S C 0.980 175.661 174.600 0.135 0.000 1.001 136 S CA 0.129 58.359 58.200 0.050 0.000 1.002 136 S CB -0.205 63.120 63.200 0.208 0.000 0.805 136 S HN 0.325 nan 8.310 nan 0.000 0.458 137 S N 0.472 116.164 115.700 -0.013 0.000 2.749 137 S HA 0.444 4.914 4.470 0.000 0.000 0.246 137 S C 0.252 174.877 174.600 0.042 0.000 1.023 137 S CA -0.740 57.497 58.200 0.062 0.000 1.012 137 S CB 0.139 63.371 63.200 0.053 0.000 0.942 137 S HN 0.246 nan 8.310 nan 0.000 0.531 138 R N 0.962 121.414 120.500 -0.079 0.000 2.655 138 R HA 0.262 4.602 4.340 0.000 0.000 0.261 138 R C -1.373 174.850 176.300 -0.129 0.000 1.624 138 R CA -0.302 55.761 56.100 -0.062 0.000 1.655 138 R CB -0.459 29.798 30.300 -0.072 0.000 1.356 138 R HN 0.401 nan 8.270 nan 0.000 0.684 139 Y N 0.779 121.117 120.300 0.063 0.000 2.495 139 Y HA 0.185 4.735 4.550 0.000 0.000 0.293 139 Y C 1.261 177.189 175.900 0.047 0.000 1.186 139 Y CA -0.051 58.087 58.100 0.063 0.000 1.266 139 Y CB 0.431 38.931 38.460 0.066 0.000 1.101 139 Y HN 0.180 nan 8.280 nan 0.000 0.517 140 R N 0.000 120.582 120.500 0.136 0.000 2.786 140 R HA 0.000 4.340 4.340 0.000 0.000 0.208 140 R CA 0.000 56.156 56.100 0.094 0.000 0.921 140 R CB 0.000 30.359 30.300 0.098 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535