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 1s4c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIISSLTNPN FKVGLPKVIA EVCDYLNTLD LNALENGRHD INDQIYMNVM DATA SEQUENCE EPXXXXXXXX KAELHHEYLD VQVLIRGTEN IEVGATYPNL SKYEDYNEAD DATA SEQUENCE DYQLCADIDD KFTVTMKPKM FAVFYPYEPH KPCCVXXXXX XXIKKLVVKV DATA SEQUENCE PVKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.390 176.300 0.151 0.000 1.140 1 M CA 0.000 55.457 55.300 0.261 0.000 0.988 1 M CB 0.000 32.778 32.600 0.297 0.000 1.302 2 I N 2.899 123.467 120.570 -0.004 0.000 2.569 2 I HA 0.633 4.803 4.170 -0.001 0.000 0.296 2 I C -1.173 174.851 176.117 -0.154 0.000 1.028 2 I CA -0.873 60.421 61.300 -0.009 0.000 1.082 2 I CB 2.390 40.430 38.000 0.066 0.000 1.264 2 I HN 0.642 nan 8.210 nan 0.000 0.429 3 I N 4.624 125.087 120.570 -0.179 0.000 2.500 3 I HA 0.390 4.559 4.170 -0.001 0.000 0.286 3 I C -0.135 175.719 176.117 -0.439 0.000 1.063 3 I CA 0.257 61.377 61.300 -0.300 0.000 1.062 3 I CB 1.878 39.803 38.000 -0.124 0.000 1.223 3 I HN 0.561 nan 8.210 nan 0.000 0.435 4 S N 3.315 118.476 115.700 -0.899 0.000 3.629 4 S HA 0.730 5.199 4.470 -0.001 0.000 0.319 4 S C -1.332 172.807 174.600 -0.768 0.000 1.149 4 S CA -0.380 57.342 58.200 -0.797 0.000 1.099 4 S CB 1.767 64.538 63.200 -0.715 0.000 1.433 4 S HN 0.535 nan 8.310 nan 0.000 0.736 5 S N 0.038 115.468 115.700 -0.449 0.000 2.533 5 S HA 0.495 4.965 4.470 -0.001 0.000 0.271 5 S C -0.094 174.532 174.600 0.044 0.000 1.143 5 S CA -0.623 57.508 58.200 -0.116 0.000 0.891 5 S CB 1.053 64.214 63.200 -0.065 0.000 1.105 5 S HN 0.593 nan 8.310 nan 0.000 0.468 6 L N 2.939 124.151 121.223 -0.019 0.000 2.551 6 L HA 0.094 4.433 4.340 -0.001 0.000 0.228 6 L C 1.878 178.622 176.870 -0.209 0.000 1.153 6 L CA 0.886 55.500 54.840 -0.378 0.000 0.851 6 L CB -0.088 41.817 42.059 -0.255 0.000 0.959 6 L HN 0.756 nan 8.230 nan 0.000 0.451 7 T N -1.428 113.114 114.554 -0.019 0.000 3.044 7 T HA 0.139 4.488 4.350 -0.001 0.000 0.260 7 T C 0.656 175.428 174.700 0.121 0.000 1.019 7 T CA -0.294 61.836 62.100 0.049 0.000 0.921 7 T CB -0.049 68.827 68.868 0.013 0.000 1.053 7 T HN 0.239 nan 8.240 nan 0.000 0.533 8 N N 2.872 121.683 118.700 0.184 0.000 2.458 8 N HA 0.145 4.884 4.740 -0.001 0.000 0.270 8 N C -1.869 173.812 175.510 0.286 0.000 1.102 8 N CA -1.423 51.749 53.050 0.204 0.000 0.967 8 N CB 1.602 40.212 38.487 0.205 0.000 1.078 8 N HN 0.182 nan 8.380 nan 0.000 0.471 9 P HA -0.073 nan 4.420 nan 0.000 0.225 9 P C 0.149 177.470 177.300 0.036 0.000 1.148 9 P CA 1.207 64.367 63.100 0.100 0.000 0.779 9 P CB 0.376 32.109 31.700 0.056 0.000 0.780 10 N N -0.740 117.995 118.700 0.058 0.000 2.203 10 N HA 0.064 4.804 4.740 -0.001 0.000 0.207 10 N C 1.173 176.692 175.510 0.015 0.000 1.130 10 N CA -0.186 52.866 53.050 0.003 0.000 0.861 10 N CB -0.568 37.937 38.487 0.029 0.000 1.005 10 N HN 0.210 nan 8.380 nan 0.000 0.507 11 F N 1.345 121.346 119.950 0.084 0.000 2.202 11 F HA -0.028 4.498 4.527 -0.001 0.000 0.301 11 F C 1.545 177.437 175.800 0.153 0.000 1.082 11 F CA 1.080 59.170 58.000 0.150 0.000 1.313 11 F CB -0.428 38.736 39.000 0.273 0.000 1.024 11 F HN -0.172 nan 8.300 nan 0.000 0.495 12 K N 0.861 120.907 120.400 -0.590 0.000 2.442 12 K HA 0.048 4.367 4.320 -0.001 0.000 0.198 12 K C 0.259 176.809 176.600 -0.084 0.000 1.042 12 K CA 0.357 56.450 56.287 -0.323 0.000 0.958 12 K CB -0.255 31.972 32.500 -0.455 0.000 0.766 12 K HN 0.155 nan 8.250 nan 0.000 0.474 13 V N 1.542 121.430 119.914 -0.043 0.000 2.450 13 V HA 0.050 4.169 4.120 -0.001 0.000 0.281 13 V C 1.347 177.462 176.094 0.035 0.000 1.019 13 V CA 1.086 63.382 62.300 -0.007 0.000 1.062 13 V CB 0.148 31.972 31.823 0.001 0.000 0.979 13 V HN 0.713 nan 8.190 nan 0.000 0.477 14 G N 4.417 113.235 108.800 0.031 0.000 2.179 14 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 14 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 14 G C 0.175 175.121 174.900 0.078 0.000 0.977 14 G CA -0.054 45.076 45.100 0.049 0.000 0.641 14 G HN 0.550 nan 8.290 nan 0.000 0.533 15 L N 1.729 123.005 121.223 0.087 0.000 2.367 15 L HA 0.304 4.643 4.340 -0.001 0.000 0.275 15 L C -1.373 175.553 176.870 0.094 0.000 1.129 15 L CA -1.463 53.452 54.840 0.124 0.000 0.839 15 L CB 0.771 42.919 42.059 0.149 0.000 1.133 15 L HN -0.046 nan 8.230 nan 0.000 0.453 16 P HA 0.013 nan 4.420 nan 0.000 0.265 16 P C -0.003 177.335 177.300 0.065 0.000 1.187 16 P CA -0.132 63.024 63.100 0.092 0.000 0.766 16 P CB 0.589 32.370 31.700 0.135 0.000 0.820 17 K N 1.843 122.269 120.400 0.043 0.000 2.044 17 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 17 K C 1.787 178.402 176.600 0.025 0.000 1.049 17 K CA 1.185 57.489 56.287 0.027 0.000 0.927 17 K CB -1.343 31.167 32.500 0.017 0.000 0.713 17 K HN 0.216 nan 8.250 nan 0.000 0.443 18 V N 1.083 121.013 119.914 0.027 0.000 2.392 18 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 18 V C 1.698 177.795 176.094 0.005 0.000 1.059 18 V CA 1.546 63.855 62.300 0.014 0.000 1.051 18 V CB -0.282 31.551 31.823 0.016 0.000 0.658 18 V HN 0.230 nan 8.190 nan 0.000 0.455 19 I N 0.802 121.380 120.570 0.013 0.000 2.315 19 I HA -0.079 4.090 4.170 -0.001 0.000 0.248 19 I C 2.746 178.850 176.117 -0.021 0.000 1.117 19 I CA 1.615 62.901 61.300 -0.023 0.000 1.404 19 I CB -2.003 35.995 38.000 -0.004 0.000 1.071 19 I HN 0.380 nan 8.210 nan 0.000 0.419 20 A N 0.593 123.434 122.820 0.035 0.000 1.930 20 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 20 A C 2.241 179.868 177.584 0.071 0.000 1.175 20 A CA 1.384 53.469 52.037 0.080 0.000 0.627 20 A CB -0.545 18.476 19.000 0.034 0.000 0.815 20 A HN 0.474 nan 8.150 nan 0.000 0.443 21 E N -0.437 119.785 120.200 0.035 0.000 2.106 21 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 21 E C 2.009 178.637 176.600 0.047 0.000 0.984 21 E CA 1.185 57.607 56.400 0.036 0.000 0.806 21 E CB -0.308 29.398 29.700 0.010 0.000 0.750 21 E HN 0.536 nan 8.360 nan 0.000 0.458 22 V N 0.152 120.074 119.914 0.013 0.000 2.453 22 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 22 V C 2.028 178.132 176.094 0.016 0.000 1.048 22 V CA 1.625 63.942 62.300 0.027 0.000 1.049 22 V CB -0.413 31.394 31.823 -0.027 0.000 0.672 22 V HN 0.370 nan 8.190 nan 0.000 0.457 23 C N 0.565 119.824 119.300 -0.070 0.000 2.446 23 C HA -0.058 4.402 4.460 -0.001 0.000 0.277 23 C C 2.411 177.386 174.990 -0.024 0.000 1.275 23 C CA 1.071 59.977 59.018 -0.187 0.000 1.727 23 C CB -1.294 26.221 27.740 -0.374 0.000 2.010 23 C HN 0.644 nan 8.230 nan 0.000 0.486 24 D N -0.323 120.156 120.400 0.132 0.000 2.133 24 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 24 D C 1.690 178.052 176.300 0.103 0.000 0.997 24 D CA 1.502 55.591 54.000 0.148 0.000 0.840 24 D CB -0.440 40.440 40.800 0.133 0.000 0.947 24 D HN 0.660 nan 8.370 nan 0.000 0.452 25 Y N 0.833 121.119 120.300 -0.023 0.000 2.184 25 Y HA -0.140 4.410 4.550 -0.001 0.000 0.290 25 Y C 1.984 177.850 175.900 -0.056 0.000 1.129 25 Y CA 0.882 58.962 58.100 -0.034 0.000 1.144 25 Y CB -0.387 38.051 38.460 -0.036 0.000 0.995 25 Y HN -0.135 nan 8.280 nan 0.000 0.513 26 L N 1.034 122.154 121.223 -0.171 0.000 2.127 26 L HA -0.236 4.104 4.340 -0.001 0.000 0.211 26 L C 1.999 178.722 176.870 -0.245 0.000 1.089 26 L CA 1.482 56.152 54.840 -0.283 0.000 0.757 26 L CB -1.510 40.432 42.059 -0.194 0.000 0.899 26 L HN 0.312 nan 8.230 nan 0.000 0.434 27 N N -1.123 117.483 118.700 -0.156 0.000 2.309 27 N HA -0.119 4.620 4.740 -0.001 0.000 0.182 27 N C 1.667 177.118 175.510 -0.099 0.000 1.018 27 N CA 1.102 54.091 53.050 -0.102 0.000 0.876 27 N CB -0.140 38.334 38.487 -0.022 0.000 0.972 27 N HN 0.254 nan 8.380 nan 0.000 0.434 28 T N 0.692 115.168 114.554 -0.130 0.000 3.098 28 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 28 T C 0.212 174.805 174.700 -0.180 0.000 1.145 28 T CA 0.460 62.480 62.100 -0.133 0.000 1.092 28 T CB 0.010 68.800 68.868 -0.131 0.000 0.908 28 T HN -0.075 nan 8.240 nan 0.000 0.526 29 L N 0.820 121.905 121.223 -0.229 0.000 2.319 29 L HA 0.489 4.828 4.340 -0.001 0.000 0.267 29 L C -0.164 176.622 176.870 -0.141 0.000 1.011 29 L CA -1.370 53.340 54.840 -0.217 0.000 0.818 29 L CB 1.577 43.447 42.059 -0.315 0.000 1.316 29 L HN -0.153 nan 8.230 nan 0.000 0.432 30 D N 1.088 121.424 120.400 -0.107 0.000 2.365 30 D HA 0.199 4.838 4.640 -0.001 0.000 0.237 30 D C 0.883 177.131 176.300 -0.087 0.000 1.190 30 D CA 0.175 54.127 54.000 -0.079 0.000 0.867 30 D CB 0.644 41.413 40.800 -0.051 0.000 1.050 30 D HN 0.398 nan 8.370 nan 0.000 0.491 31 L N 3.399 124.569 121.223 -0.089 0.000 2.179 31 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 31 L C 1.985 178.816 176.870 -0.065 0.000 1.096 31 L CA 0.234 55.016 54.840 -0.096 0.000 0.779 31 L CB -0.187 41.814 42.059 -0.096 0.000 0.922 31 L HN 0.422 nan 8.230 nan 0.000 0.443 32 N N 0.542 119.214 118.700 -0.046 0.000 2.309 32 N HA -0.105 4.634 4.740 -0.001 0.000 0.182 32 N C 1.637 177.135 175.510 -0.020 0.000 1.018 32 N CA 1.315 54.348 53.050 -0.028 0.000 0.876 32 N CB 0.117 38.591 38.487 -0.023 0.000 0.972 32 N HN 0.257 nan 8.380 nan 0.000 0.434 33 A N 0.164 122.969 122.820 -0.025 0.000 2.238 33 A HA 0.068 4.388 4.320 -0.001 0.000 0.208 33 A C 0.715 178.296 177.584 -0.005 0.000 1.177 33 A CA -0.168 51.861 52.037 -0.013 0.000 0.804 33 A CB -0.103 18.887 19.000 -0.017 0.000 0.823 33 A HN 0.115 nan 8.150 nan 0.000 0.482 34 L N 1.253 122.463 121.223 -0.021 0.000 2.410 34 L HA 0.157 4.496 4.340 -0.001 0.000 0.273 34 L C 0.294 177.204 176.870 0.066 0.000 1.152 34 L CA 0.072 54.901 54.840 -0.018 0.000 0.855 34 L CB 0.200 42.194 42.059 -0.107 0.000 1.129 34 L HN 0.335 nan 8.230 nan 0.000 0.463 35 E N 3.219 123.518 120.200 0.164 0.000 2.376 35 E HA 0.011 4.361 4.350 -0.001 0.000 0.266 35 E C -0.254 176.482 176.600 0.225 0.000 1.009 35 E CA -0.248 56.253 56.400 0.169 0.000 0.902 35 E CB 0.344 30.127 29.700 0.139 0.000 0.972 35 E HN 0.493 nan 8.360 nan 0.000 0.439 36 N N 1.792 120.558 118.700 0.110 0.000 2.454 36 N HA 0.270 5.010 4.740 -0.001 0.000 0.254 36 N C 0.295 175.840 175.510 0.058 0.000 1.228 36 N CA 0.946 54.050 53.050 0.090 0.000 0.900 36 N CB 1.093 39.608 38.487 0.046 0.000 1.089 36 N HN 0.718 nan 8.380 nan 0.000 0.449 37 G N 0.156 108.995 108.800 0.065 0.000 2.331 37 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.479 37 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.479 37 G C -1.069 173.849 174.900 0.030 0.000 1.262 37 G CA -0.925 44.177 45.100 0.003 0.000 1.029 37 G HN 0.697 nan 8.290 nan 0.000 0.487 38 R N 0.648 121.125 120.500 -0.039 0.000 2.221 38 R HA 0.529 4.869 4.340 -0.001 0.000 0.327 38 R C -0.349 175.911 176.300 -0.066 0.000 1.033 38 R CA -0.507 55.612 56.100 0.032 0.000 0.887 38 R CB 0.093 30.383 30.300 -0.016 0.000 1.057 38 R HN 0.645 nan 8.270 nan 0.000 0.455 39 H N 2.885 122.014 119.070 0.097 0.000 2.469 39 H HA 0.208 4.764 4.556 -0.001 0.000 0.342 39 H C -0.814 174.597 175.328 0.138 0.000 1.115 39 H CA -0.913 55.193 56.048 0.096 0.000 1.204 39 H CB 1.885 31.707 29.762 0.101 0.000 1.492 39 H HN 0.545 nan 8.280 nan 0.000 0.499 40 D N 2.873 123.401 120.400 0.213 0.000 2.225 40 D HA 0.147 4.786 4.640 -0.001 0.000 0.248 40 D C 1.222 177.607 176.300 0.142 0.000 1.096 40 D CA -0.228 53.879 54.000 0.178 0.000 0.863 40 D CB 2.301 43.152 40.800 0.086 0.000 1.156 40 D HN 0.477 nan 8.370 nan 0.000 0.450 41 I N 1.365 121.995 120.570 0.099 0.000 2.522 41 I HA -0.060 4.110 4.170 -0.001 0.000 0.240 41 I C 1.084 177.147 176.117 -0.089 0.000 1.078 41 I CA 0.423 61.688 61.300 -0.058 0.000 1.422 41 I CB 0.088 38.010 38.000 -0.130 0.000 1.188 41 I HN 0.217 nan 8.210 nan 0.000 0.442 42 N N -0.091 118.588 118.700 -0.036 0.000 2.813 42 N HA 0.018 4.757 4.740 -0.001 0.000 0.320 42 N C 0.340 175.864 175.510 0.024 0.000 1.315 42 N CA -0.425 52.609 53.050 -0.026 0.000 0.871 42 N CB 1.355 39.831 38.487 -0.019 0.000 1.241 42 N HN 0.004 nan 8.380 nan 0.000 0.602 43 D N -0.177 120.235 120.400 0.021 0.000 2.178 43 D HA -0.130 4.510 4.640 -0.001 0.000 0.202 43 D C 0.888 177.230 176.300 0.070 0.000 0.974 43 D CA 1.794 55.816 54.000 0.036 0.000 0.841 43 D CB 0.278 41.092 40.800 0.022 0.000 0.953 43 D HN 0.447 nan 8.370 nan 0.000 0.478 44 Q N -0.662 119.185 119.800 0.078 0.000 2.378 44 Q HA 0.244 4.584 4.340 -0.001 0.000 0.216 44 Q C 0.495 176.615 176.000 0.201 0.000 0.892 44 Q CA 0.133 56.011 55.803 0.125 0.000 0.931 44 Q CB 1.609 30.392 28.738 0.075 0.000 1.086 44 Q HN 0.338 nan 8.270 nan 0.000 0.528 45 I N 0.856 121.519 120.570 0.155 0.000 2.646 45 I HA 0.400 4.569 4.170 -0.001 0.000 0.299 45 I C -0.874 175.365 176.117 0.202 0.000 1.036 45 I CA -1.420 59.965 61.300 0.141 0.000 1.074 45 I CB 1.721 39.740 38.000 0.031 0.000 1.258 45 I HN -0.043 nan 8.210 nan 0.000 0.430 46 Y N 3.486 123.810 120.300 0.039 0.000 2.705 46 Y HA 0.811 5.361 4.550 -0.001 0.000 0.332 46 Y C -1.202 174.716 175.900 0.030 0.000 1.221 46 Y CA -1.613 56.507 58.100 0.034 0.000 1.059 46 Y CB 1.461 39.932 38.460 0.018 0.000 1.298 46 Y HN 0.540 nan 8.280 nan 0.000 0.459 47 M N 1.408 121.112 119.600 0.174 0.000 2.531 47 M HA 0.637 5.116 4.480 -0.001 0.000 0.286 47 M C -2.230 174.191 176.300 0.202 0.000 1.232 47 M CA -0.886 54.446 55.300 0.053 0.000 0.877 47 M CB 2.741 35.359 32.600 0.030 0.000 1.726 47 M HN 0.619 nan 8.290 nan 0.000 0.463 48 N N 2.044 120.817 118.700 0.121 0.000 2.419 48 N HA 0.528 5.267 4.740 -0.001 0.000 0.277 48 N C -1.233 174.345 175.510 0.112 0.000 1.006 48 N CA -0.376 52.761 53.050 0.145 0.000 0.923 48 N CB 2.778 41.330 38.487 0.108 0.000 1.140 48 N HN 0.660 nan 8.380 nan 0.000 0.488 49 V N 3.604 123.609 119.914 0.151 0.000 2.513 49 V HA 0.758 4.877 4.120 -0.001 0.000 0.299 49 V C -0.384 175.757 176.094 0.079 0.000 1.035 49 V CA -0.544 61.817 62.300 0.102 0.000 0.889 49 V CB 1.383 33.263 31.823 0.095 0.000 0.988 49 V HN 0.626 nan 8.190 nan 0.000 0.440 50 M N 3.747 123.377 119.600 0.050 0.000 2.569 50 M HA 0.667 5.146 4.480 -0.001 0.000 0.279 50 M C -1.416 174.900 176.300 0.026 0.000 1.253 50 M CA -0.483 54.839 55.300 0.037 0.000 0.867 50 M CB 2.230 34.850 32.600 0.033 0.000 1.727 50 M HN 0.640 nan 8.290 nan 0.000 0.467 51 E N 1.751 121.963 120.200 0.020 0.000 3.303 51 E HA 0.453 4.803 4.350 -0.001 0.000 0.215 51 E C -2.398 174.208 176.600 0.010 0.000 1.181 51 E CA -1.321 55.087 56.400 0.014 0.000 0.998 51 E CB 0.928 30.635 29.700 0.012 0.000 1.312 51 E HN 0.530 nan 8.360 nan 0.000 0.412 62 A N 1.372 124.085 122.820 -0.178 0.000 2.322 62 A HA 0.480 4.799 4.320 -0.001 0.000 0.269 62 A C -0.433 177.030 177.584 -0.201 0.000 1.094 62 A CA -0.287 51.627 52.037 -0.206 0.000 0.807 62 A CB 0.365 19.265 19.000 -0.167 0.000 1.047 62 A HN 0.727 nan 8.150 nan 0.000 0.487 63 E N 1.816 121.816 120.200 -0.333 0.000 2.343 63 E HA 0.700 5.050 4.350 -0.001 0.000 0.270 63 E C -1.272 175.045 176.600 -0.471 0.000 0.895 63 E CA -0.740 55.461 56.400 -0.332 0.000 0.767 63 E CB 1.737 31.183 29.700 -0.425 0.000 1.248 63 E HN 0.685 nan 8.360 nan 0.000 0.440 64 L N -1.035 119.990 121.223 -0.329 0.000 2.491 64 L HA 0.663 5.002 4.340 -0.001 0.000 0.254 64 L C -1.319 175.320 176.870 -0.385 0.000 1.048 64 L CA -0.783 53.796 54.840 -0.435 0.000 0.855 64 L CB 1.980 43.911 42.059 -0.212 0.000 1.466 64 L HN 0.675 nan 8.230 nan 0.000 0.409 65 H N -0.493 118.637 119.070 0.100 0.000 2.797 65 H HA 0.519 5.074 4.556 -0.001 0.000 0.372 65 H C -0.213 175.108 175.328 -0.011 0.000 1.168 65 H CA -0.487 55.651 56.048 0.151 0.000 1.163 65 H CB 2.296 32.189 29.762 0.218 0.000 1.778 65 H HN 0.781 nan 8.280 nan 0.000 0.551 66 H N -0.112 118.937 119.070 -0.035 0.000 2.430 66 H HA 0.013 4.569 4.556 -0.001 0.000 0.297 66 H C 0.686 175.990 175.328 -0.039 0.000 1.016 66 H CA 0.571 56.452 56.048 -0.278 0.000 1.294 66 H CB 1.396 30.958 29.762 -0.332 0.000 1.465 66 H HN 0.646 nan 8.280 nan 0.000 0.547 67 E N 0.142 120.478 120.200 0.228 0.000 2.389 67 E HA 0.057 4.406 4.350 -0.001 0.000 0.199 67 E C -0.435 176.093 176.600 -0.120 0.000 0.978 67 E CA 0.152 56.584 56.400 0.052 0.000 0.912 67 E CB 0.417 30.129 29.700 0.020 0.000 0.907 67 E HN 0.298 nan 8.360 nan 0.000 0.494 68 Y N 1.351 121.712 120.300 0.102 0.000 2.446 68 Y HA 0.353 4.902 4.550 -0.001 0.000 0.338 68 Y C -0.115 175.828 175.900 0.073 0.000 1.055 68 Y CA -1.582 56.541 58.100 0.039 0.000 1.101 68 Y CB 1.354 39.772 38.460 -0.070 0.000 1.221 68 Y HN -0.060 nan 8.280 nan 0.000 0.460 69 L N -0.498 120.838 121.223 0.188 0.000 2.375 69 L HA 0.697 5.036 4.340 -0.001 0.000 0.268 69 L C -0.876 176.035 176.870 0.068 0.000 1.058 69 L CA -0.830 54.090 54.840 0.133 0.000 0.803 69 L CB 0.718 42.785 42.059 0.012 0.000 1.212 69 L HN 0.338 nan 8.230 nan 0.000 0.451 70 D N 0.781 121.215 120.400 0.058 0.000 2.177 70 D HA 0.537 5.176 4.640 -0.001 0.000 0.247 70 D C -0.822 175.411 176.300 -0.113 0.000 1.063 70 D CA -0.010 53.992 54.000 0.003 0.000 0.867 70 D CB 2.005 42.889 40.800 0.140 0.000 1.168 70 D HN 0.435 nan 8.370 nan 0.000 0.445 71 V N 3.670 123.517 119.914 -0.111 0.000 2.334 71 V HA 0.249 4.369 4.120 -0.001 0.000 0.281 71 V C -0.127 175.921 176.094 -0.078 0.000 1.016 71 V CA -0.778 61.445 62.300 -0.129 0.000 0.832 71 V CB 1.056 32.791 31.823 -0.147 0.000 0.999 71 V HN 0.347 nan 8.190 nan 0.000 0.439 72 Q N 3.551 123.312 119.800 -0.065 0.000 2.314 72 Q HA 0.645 4.984 4.340 -0.001 0.000 0.259 72 Q C -0.720 175.289 176.000 0.014 0.000 0.951 72 Q CA -0.421 55.383 55.803 0.002 0.000 0.909 72 Q CB 2.851 31.628 28.738 0.065 0.000 1.236 72 Q HN 0.625 nan 8.270 nan 0.000 0.444 73 V N 3.809 123.731 119.914 0.013 0.000 2.656 73 V HA 0.486 4.606 4.120 -0.001 0.000 0.307 73 V C -1.203 174.896 176.094 0.008 0.000 1.051 73 V CA -0.924 61.388 62.300 0.020 0.000 0.893 73 V CB 1.957 33.782 31.823 0.002 0.000 0.999 73 V HN 0.743 nan 8.190 nan 0.000 0.426 74 L N 6.364 127.593 121.223 0.010 0.000 2.289 74 L HA 0.496 4.835 4.340 -0.001 0.000 0.285 74 L C 0.204 177.070 176.870 -0.006 0.000 1.049 74 L CA 0.044 54.888 54.840 0.006 0.000 0.804 74 L CB 1.680 43.745 42.059 0.008 0.000 1.195 74 L HN 0.860 nan 8.230 nan 0.000 0.428 75 I N 3.645 124.210 120.570 -0.009 0.000 3.039 75 I HA 0.170 4.340 4.170 -0.001 0.000 0.270 75 I C 0.826 176.936 176.117 -0.013 0.000 1.150 75 I CA 0.145 61.434 61.300 -0.018 0.000 1.448 75 I CB 0.262 38.247 38.000 -0.025 0.000 1.197 75 I HN 0.552 nan 8.210 nan 0.000 0.450 76 R N 0.081 120.577 120.500 -0.007 0.000 2.651 76 R HA 0.508 4.847 4.340 -0.001 0.000 0.278 76 R C -0.358 175.942 176.300 -0.000 0.000 1.010 76 R CA 0.256 56.354 56.100 -0.004 0.000 0.896 76 R CB 2.019 32.316 30.300 -0.005 0.000 1.211 76 R HN 0.272 nan 8.270 nan 0.000 0.456 77 G N 0.887 109.687 108.800 -0.000 0.000 2.499 77 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.232 77 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.232 77 G C -1.088 173.814 174.900 0.004 0.000 1.251 77 G CA -0.179 44.922 45.100 0.002 0.000 0.917 77 G HN 0.643 nan 8.290 nan 0.000 0.580 78 T N 0.596 115.154 114.554 0.006 0.000 3.291 78 T HA 0.552 4.901 4.350 -0.001 0.000 0.344 78 T C -1.043 173.664 174.700 0.012 0.000 1.293 78 T CA 0.167 62.273 62.100 0.009 0.000 1.108 78 T CB 1.820 70.692 68.868 0.008 0.000 1.231 78 T HN 0.982 nan 8.240 nan 0.000 0.474 79 E N 2.980 123.191 120.200 0.017 0.000 2.292 79 E HA 0.474 4.823 4.350 -0.001 0.000 0.272 79 E C -1.305 175.311 176.600 0.027 0.000 0.881 79 E CA -0.820 55.593 56.400 0.021 0.000 0.754 79 E CB 1.248 30.964 29.700 0.026 0.000 1.201 79 E HN 0.361 nan 8.360 nan 0.000 0.425 80 N N 3.457 122.171 118.700 0.023 0.000 2.479 80 N HA 0.440 5.180 4.740 -0.001 0.000 0.285 80 N C -0.760 174.764 175.510 0.023 0.000 1.075 80 N CA -0.112 52.953 53.050 0.025 0.000 0.967 80 N CB 0.974 39.471 38.487 0.017 0.000 1.137 80 N HN 0.423 nan 8.380 nan 0.000 0.472 81 I N 0.732 121.319 120.570 0.028 0.000 2.533 81 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 81 I C -0.058 176.031 176.117 -0.047 0.000 1.056 81 I CA -0.734 60.576 61.300 0.016 0.000 1.057 81 I CB 2.139 40.197 38.000 0.097 0.000 1.240 81 I HN 0.208 nan 8.210 nan 0.000 0.423 82 E N 5.364 125.508 120.200 -0.094 0.000 2.197 82 E HA 0.540 4.890 4.350 -0.001 0.000 0.281 82 E C -0.922 175.532 176.600 -0.244 0.000 0.995 82 E CA -0.572 55.733 56.400 -0.157 0.000 0.808 82 E CB 2.559 32.190 29.700 -0.115 0.000 1.093 82 E HN 0.439 nan 8.360 nan 0.000 0.394 83 V N -1.028 118.642 119.914 -0.407 0.000 3.040 83 V HA 0.879 4.999 4.120 -0.001 0.000 0.312 83 V C -0.009 175.857 176.094 -0.381 0.000 1.115 83 V CA -1.057 60.984 62.300 -0.430 0.000 0.998 83 V CB 1.958 33.508 31.823 -0.454 0.000 1.042 83 V HN 0.668 nan 8.190 nan 0.000 0.433 84 G N -0.093 108.603 108.800 -0.174 0.000 2.544 84 G HA2 0.658 4.618 3.960 -0.001 0.000 0.313 84 G HA3 0.658 4.618 3.960 -0.001 0.000 0.313 84 G C 0.395 175.350 174.900 0.092 0.000 1.316 84 G CA -0.060 45.028 45.100 -0.019 0.000 0.944 84 G HN 1.412 nan 8.290 nan 0.000 0.489 85 A N 2.013 124.971 122.820 0.231 0.000 2.021 85 A HA 0.224 4.543 4.320 -0.001 0.000 0.216 85 A C 1.821 179.521 177.584 0.194 0.000 1.163 85 A CA 1.438 53.630 52.037 0.258 0.000 0.676 85 A CB -0.531 18.665 19.000 0.326 0.000 0.818 85 A HN 0.951 nan 8.150 nan 0.000 0.453 86 T N -2.833 111.823 114.554 0.169 0.000 2.907 86 T HA 0.368 4.717 4.350 -0.001 0.000 0.298 86 T C -0.201 174.592 174.700 0.155 0.000 1.017 86 T CA -0.494 61.700 62.100 0.158 0.000 1.118 86 T CB 0.431 69.380 68.868 0.135 0.000 0.948 86 T HN 0.228 nan 8.240 nan 0.000 0.531 87 Y N 5.302 125.637 120.300 0.058 0.000 2.632 87 Y HA 0.285 4.834 4.550 -0.001 0.000 0.329 87 Y C -1.643 174.276 175.900 0.033 0.000 1.174 87 Y CA -1.769 56.352 58.100 0.034 0.000 1.469 87 Y CB 0.289 38.742 38.460 -0.011 0.000 1.242 87 Y HN 0.572 nan 8.280 nan 0.000 0.540 88 P HA 0.031 nan 4.420 nan 0.000 0.274 88 P C -1.003 176.303 177.300 0.010 0.000 1.231 88 P CA -0.434 62.597 63.100 -0.114 0.000 0.790 88 P CB 0.745 32.312 31.700 -0.221 0.000 0.951 89 N N 2.319 121.097 118.700 0.130 0.000 2.406 89 N HA -0.007 4.733 4.740 -0.001 0.000 0.265 89 N C 0.590 176.212 175.510 0.188 0.000 1.203 89 N CA -0.115 53.024 53.050 0.149 0.000 0.945 89 N CB -0.231 38.335 38.487 0.133 0.000 1.165 89 N HN 0.203 nan 8.380 nan 0.000 0.485 90 L N 2.768 124.060 121.223 0.116 0.000 2.650 90 L HA 0.108 4.448 4.340 -0.001 0.000 0.235 90 L C 1.751 178.733 176.870 0.186 0.000 1.149 90 L CA 0.770 55.664 54.840 0.090 0.000 0.887 90 L CB -0.839 41.230 42.059 0.017 0.000 1.021 90 L HN 0.504 nan 8.230 nan 0.000 0.441 91 S N -0.466 115.341 115.700 0.179 0.000 2.387 91 S HA -0.054 4.415 4.470 -0.001 0.000 0.221 91 S C 1.723 176.417 174.600 0.156 0.000 1.041 91 S CA 0.343 58.630 58.200 0.144 0.000 0.959 91 S CB 0.008 63.266 63.200 0.097 0.000 0.843 91 S HN 0.499 nan 8.310 nan 0.000 0.488 92 K N 0.831 121.325 120.400 0.157 0.000 2.633 92 K HA -0.079 4.240 4.320 -0.001 0.000 0.193 92 K C -0.822 175.777 176.600 -0.001 0.000 1.033 92 K CA 0.553 56.880 56.287 0.066 0.000 0.980 92 K CB -0.303 32.208 32.500 0.018 0.000 0.800 92 K HN 0.313 nan 8.250 nan 0.000 0.493 93 Y N 2.197 122.524 120.300 0.045 0.000 2.334 93 Y HA 0.185 4.734 4.550 -0.001 0.000 0.328 93 Y C 0.553 176.493 175.900 0.067 0.000 1.130 93 Y CA -0.841 57.293 58.100 0.057 0.000 1.163 93 Y CB 1.106 39.616 38.460 0.084 0.000 1.207 93 Y HN 0.048 nan 8.280 nan 0.000 0.471 94 E N 1.227 121.524 120.200 0.162 0.000 2.428 94 E HA -0.026 4.323 4.350 -0.001 0.000 0.257 94 E C -0.964 175.752 176.600 0.194 0.000 1.197 94 E CA -0.200 56.285 56.400 0.140 0.000 0.974 94 E CB 0.443 30.204 29.700 0.101 0.000 0.976 94 E HN 0.598 nan 8.360 nan 0.000 0.463 95 D N 0.038 120.522 120.400 0.140 0.000 2.423 95 D HA -0.069 4.571 4.640 -0.001 0.000 0.238 95 D C -0.710 175.676 176.300 0.142 0.000 1.142 95 D CA 0.369 54.453 54.000 0.140 0.000 0.884 95 D CB 0.249 41.102 40.800 0.089 0.000 1.199 95 D HN 0.236 nan 8.370 nan 0.000 0.438 96 Y N 2.731 123.032 120.300 0.003 0.000 2.496 96 Y HA 0.065 4.614 4.550 -0.001 0.000 0.334 96 Y C 0.033 175.827 175.900 -0.176 0.000 1.080 96 Y CA -0.537 57.499 58.100 -0.107 0.000 1.355 96 Y CB 0.046 38.426 38.460 -0.133 0.000 1.193 96 Y HN 0.246 nan 8.280 nan 0.000 0.523 97 N N 5.574 123.794 118.700 -0.800 0.000 2.401 97 N HA -0.021 4.719 4.740 -0.001 0.000 0.255 97 N C 0.668 175.366 175.510 -1.353 0.000 1.110 97 N CA 0.220 52.701 53.050 -0.948 0.000 0.949 97 N CB 0.800 38.583 38.487 -1.173 0.000 1.110 97 N HN 0.985 nan 8.380 nan 0.000 0.490 98 E N 3.972 123.615 120.200 -0.929 0.000 2.140 98 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 98 E C 1.483 177.877 176.600 -0.343 0.000 0.973 98 E CA 0.685 56.683 56.400 -0.670 0.000 0.829 98 E CB 0.018 29.569 29.700 -0.248 0.000 0.781 98 E HN 0.655 nan 8.360 nan 0.000 0.466 99 A N 1.030 123.675 122.820 -0.291 0.000 1.883 99 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 99 A C 1.691 179.184 177.584 -0.150 0.000 1.186 99 A CA 2.026 53.962 52.037 -0.168 0.000 0.624 99 A CB -0.419 18.494 19.000 -0.144 0.000 0.822 99 A HN 0.284 nan 8.150 nan 0.000 0.444 100 D N -1.669 118.585 120.400 -0.244 0.000 2.369 100 D HA 0.176 4.815 4.640 -0.001 0.000 0.211 100 D C -0.333 175.904 176.300 -0.106 0.000 1.077 100 D CA 0.619 54.537 54.000 -0.135 0.000 0.842 100 D CB 0.068 40.850 40.800 -0.029 0.000 0.947 100 D HN 0.407 nan 8.370 nan 0.000 0.509 101 D N 0.267 120.527 120.400 -0.233 0.000 2.746 101 D HA -0.255 4.384 4.640 -0.001 0.000 0.241 101 D C -1.197 175.258 176.300 0.257 0.000 1.140 101 D CA 0.767 54.778 54.000 0.018 0.000 0.707 101 D CB -1.343 39.621 40.800 0.273 0.000 1.034 101 D HN 0.354 nan 8.370 nan 0.000 0.423 102 Y N -1.349 118.991 120.300 0.067 0.000 2.609 102 Y HA 0.725 5.274 4.550 -0.001 0.000 0.336 102 Y C -1.150 174.799 175.900 0.082 0.000 1.129 102 Y CA -1.213 56.986 58.100 0.165 0.000 1.040 102 Y CB 0.936 39.496 38.460 0.165 0.000 1.310 102 Y HN 0.075 nan 8.280 nan 0.000 0.460 103 Q N 2.272 122.347 119.800 0.458 0.000 2.372 103 Q HA 0.720 5.060 4.340 -0.001 0.000 0.273 103 Q C -1.767 174.496 176.000 0.437 0.000 1.078 103 Q CA -0.982 55.084 55.803 0.439 0.000 0.806 103 Q CB 3.046 31.991 28.738 0.346 0.000 1.332 103 Q HN 0.846 nan 8.270 nan 0.000 0.435 104 L N 1.881 123.322 121.223 0.365 0.000 2.346 104 L HA 0.776 5.115 4.340 -0.001 0.000 0.274 104 L C -0.393 176.415 176.870 -0.104 0.000 1.007 104 L CA -0.902 54.006 54.840 0.114 0.000 0.818 104 L CB 1.554 43.617 42.059 0.007 0.000 1.284 104 L HN 0.797 nan 8.230 nan 0.000 0.424 105 C N -0.380 118.699 119.300 -0.368 0.000 3.241 105 C HA 0.804 5.263 4.460 -0.001 0.000 0.312 105 C C 1.138 175.933 174.990 -0.325 0.000 1.350 105 C CA -0.235 58.468 59.018 -0.526 0.000 1.415 105 C CB 1.227 28.260 27.740 -1.179 0.000 1.770 105 C HN 0.957 nan 8.230 nan 0.000 0.466 106 A N -0.115 122.557 122.820 -0.246 0.000 1.929 106 A HA 0.227 4.546 4.320 -0.001 0.000 0.216 106 A C 0.615 178.110 177.584 -0.148 0.000 1.176 106 A CA 1.763 53.704 52.037 -0.161 0.000 0.628 106 A CB -0.342 18.587 19.000 -0.117 0.000 0.816 106 A HN 0.926 nan 8.150 nan 0.000 0.444 107 D N -1.672 118.630 120.400 -0.163 0.000 2.601 107 D HA 0.542 5.181 4.640 -0.001 0.000 0.230 107 D C -1.324 174.912 176.300 -0.106 0.000 1.106 107 D CA -0.378 53.552 54.000 -0.116 0.000 0.873 107 D CB 1.730 42.484 40.800 -0.077 0.000 1.515 107 D HN 0.094 nan 8.370 nan 0.000 0.468 108 I N 1.799 122.328 120.570 -0.069 0.000 2.342 108 I HA 0.115 4.285 4.170 -0.001 0.000 0.291 108 I C 0.290 176.406 176.117 -0.002 0.000 1.010 108 I CA -0.505 60.778 61.300 -0.028 0.000 1.308 108 I CB 0.941 38.909 38.000 -0.053 0.000 1.400 108 I HN 0.037 nan 8.210 nan 0.000 0.488 109 D N 6.355 126.773 120.400 0.030 0.000 2.351 109 D HA 0.058 4.697 4.640 -0.001 0.000 0.251 109 D C -0.164 176.172 176.300 0.060 0.000 1.137 109 D CA 0.441 54.468 54.000 0.043 0.000 0.879 109 D CB 0.593 41.428 40.800 0.059 0.000 1.181 109 D HN 0.490 nan 8.370 nan 0.000 0.448 110 D N 1.093 121.532 120.400 0.066 0.000 2.746 110 D HA -0.198 4.441 4.640 -0.001 0.000 0.241 110 D C 0.080 176.461 176.300 0.135 0.000 1.140 110 D CA 0.717 54.774 54.000 0.096 0.000 0.707 110 D CB -0.914 39.949 40.800 0.105 0.000 1.034 110 D HN 0.576 nan 8.370 nan 0.000 0.423 111 K N -0.239 120.223 120.400 0.104 0.000 2.185 111 K HA 0.761 5.081 4.320 -0.001 0.000 0.240 111 K C -0.024 176.673 176.600 0.162 0.000 0.983 111 K CA -0.889 55.435 56.287 0.062 0.000 0.873 111 K CB 1.643 34.125 32.500 -0.030 0.000 1.118 111 K HN 0.063 nan 8.250 nan 0.000 0.441 112 F N -2.471 117.498 119.950 0.033 0.000 2.715 112 F HA 0.503 5.031 4.527 0.001 0.000 0.318 112 F C -1.383 174.438 175.800 0.036 0.000 1.141 112 F CA -1.074 56.945 58.000 0.032 0.000 0.950 112 F CB 1.487 40.508 39.000 0.036 0.000 1.374 112 F HN 0.381 nan 8.300 nan 0.000 0.477 113 T N 1.842 116.514 114.554 0.198 0.000 2.779 113 T HA 0.614 4.963 4.350 -0.001 0.000 0.280 113 T C -0.921 173.888 174.700 0.182 0.000 0.987 113 T CA -0.560 61.593 62.100 0.088 0.000 0.966 113 T CB 1.483 70.398 68.868 0.078 0.000 0.933 113 T HN 0.564 nan 8.240 nan 0.000 0.442 114 V N 3.858 123.833 119.914 0.101 0.000 2.398 114 V HA 0.373 4.492 4.120 -0.001 0.000 0.286 114 V C 0.398 176.540 176.094 0.080 0.000 1.026 114 V CA -0.663 61.718 62.300 0.136 0.000 0.868 114 V CB 1.640 33.543 31.823 0.132 0.000 0.982 114 V HN 0.946 nan 8.190 nan 0.000 0.443 115 T N 7.012 121.607 114.554 0.069 0.000 2.781 115 T HA 0.428 4.777 4.350 -0.001 0.000 0.305 115 T C 0.077 174.795 174.700 0.030 0.000 1.001 115 T CA -0.418 61.708 62.100 0.044 0.000 0.950 115 T CB 0.273 69.164 68.868 0.038 0.000 0.955 115 T HN 0.377 nan 8.240 nan 0.000 0.471 116 M N 3.801 123.417 119.600 0.027 0.000 2.211 116 M HA 0.409 4.888 4.480 -0.001 0.000 0.356 116 M C 0.256 176.560 176.300 0.007 0.000 1.216 116 M CA -0.372 54.936 55.300 0.013 0.000 1.134 116 M CB 0.458 33.070 32.600 0.021 0.000 1.564 116 M HN 0.225 nan 8.290 nan 0.000 0.463 117 K N 2.656 123.054 120.400 -0.004 0.000 2.281 117 K HA 0.624 4.943 4.320 -0.001 0.000 0.242 117 K C -2.542 174.054 176.600 -0.007 0.000 0.971 117 K CA -2.164 54.121 56.287 -0.004 0.000 0.834 117 K CB 0.856 33.352 32.500 -0.006 0.000 1.181 117 K HN 0.237 nan 8.250 nan 0.000 0.435 118 P HA -0.023 nan 4.420 nan 0.000 0.261 118 P C -0.101 177.191 177.300 -0.013 0.000 1.173 118 P CA 0.688 63.782 63.100 -0.009 0.000 0.760 118 P CB 0.344 32.038 31.700 -0.010 0.000 0.783 119 K N 0.203 120.594 120.400 -0.014 0.000 3.583 119 K HA -0.187 4.133 4.320 -0.001 0.000 0.287 119 K C 0.313 176.915 176.600 0.003 0.000 1.269 119 K CA 0.905 57.182 56.287 -0.016 0.000 0.998 119 K CB -1.541 30.944 32.500 -0.024 0.000 1.284 119 K HN 0.448 nan 8.250 nan 0.000 0.472 120 M N 1.022 120.614 119.600 -0.013 0.000 2.248 120 M HA 0.221 4.700 4.480 -0.001 0.000 0.337 120 M C 0.284 176.592 176.300 0.014 0.000 1.121 120 M CA 0.260 55.529 55.300 -0.050 0.000 1.155 120 M CB 0.195 32.751 32.600 -0.073 0.000 1.514 120 M HN 0.152 nan 8.290 nan 0.000 0.452 121 F N 0.720 120.593 119.950 -0.127 0.000 2.577 121 F HA 0.916 5.443 4.527 -0.000 0.000 0.318 121 F C -1.096 174.593 175.800 -0.185 0.000 1.065 121 F CA -1.198 56.708 58.000 -0.157 0.000 0.929 121 F CB 1.283 40.173 39.000 -0.184 0.000 1.237 121 F HN 0.517 nan 8.300 nan 0.000 0.468 122 A N 2.373 125.144 122.820 -0.082 0.000 2.374 122 A HA 0.745 5.064 4.320 -0.001 0.000 0.305 122 A C -1.745 175.507 177.584 -0.553 0.000 1.053 122 A CA -0.830 50.969 52.037 -0.396 0.000 0.726 122 A CB 1.526 20.198 19.000 -0.547 0.000 1.229 122 A HN 0.771 nan 8.150 nan 0.000 0.431 123 V N 2.591 122.174 119.914 -0.553 0.000 2.398 123 V HA 0.528 4.647 4.120 -0.001 0.000 0.286 123 V C -1.227 174.405 176.094 -0.770 0.000 1.026 123 V CA -0.194 61.774 62.300 -0.553 0.000 0.868 123 V CB 0.833 32.428 31.823 -0.381 0.000 0.982 123 V HN 0.669 nan 8.190 nan 0.000 0.443 124 F N 4.342 124.106 119.950 -0.311 0.000 2.427 124 F HA 0.602 5.128 4.527 -0.002 0.000 0.348 124 F C -0.036 175.655 175.800 -0.180 0.000 1.125 124 F CA -1.135 56.713 58.000 -0.254 0.000 0.989 124 F CB 0.879 39.606 39.000 -0.455 0.000 1.165 124 F HN 0.350 nan 8.300 nan 0.000 0.442 125 Y N 2.684 123.121 120.300 0.229 0.000 2.295 125 Y HA 0.352 4.902 4.550 -0.001 0.000 0.331 125 Y C -1.863 174.163 175.900 0.210 0.000 1.311 125 Y CA -2.357 55.857 58.100 0.189 0.000 1.430 125 Y CB 0.028 38.584 38.460 0.161 0.000 1.339 125 Y HN 0.391 nan 8.280 nan 0.000 0.552 126 P HA -0.111 nan 4.420 nan 0.000 0.263 126 P C -1.033 176.368 177.300 0.168 0.000 1.175 126 P CA 1.154 64.343 63.100 0.148 0.000 0.761 126 P CB -0.059 31.698 31.700 0.095 0.000 0.794 127 Y N -0.814 119.534 120.300 0.079 0.000 4.907 127 Y HA -0.236 4.313 4.550 -0.001 0.000 0.246 127 Y C 0.360 176.209 175.900 -0.085 0.000 0.968 127 Y CA 0.655 58.689 58.100 -0.111 0.000 1.961 127 Y CB -2.572 35.758 38.460 -0.216 0.000 1.487 127 Y HN 0.454 nan 8.280 nan 0.000 0.575 128 E N 3.365 123.666 120.200 0.169 0.000 2.089 128 E HA 0.221 4.571 4.350 -0.001 0.000 0.284 128 E C -2.324 174.335 176.600 0.099 0.000 1.023 128 E CA -1.938 54.553 56.400 0.151 0.000 0.819 128 E CB 0.737 30.597 29.700 0.267 0.000 1.076 128 E HN 0.034 nan 8.360 nan 0.000 0.396 129 P HA 0.004 nan 4.420 nan 0.000 0.271 129 P C -0.971 176.259 177.300 -0.117 0.000 1.220 129 P CA 0.246 63.324 63.100 -0.037 0.000 0.768 129 P CB 0.659 32.368 31.700 0.016 0.000 0.848 130 H N 0.732 119.559 119.070 -0.405 0.000 2.980 130 H HA 0.584 5.139 4.556 -0.001 0.000 0.367 130 H C -1.279 173.857 175.328 -0.319 0.000 1.206 130 H CA -1.252 54.471 56.048 -0.542 0.000 1.126 130 H CB 1.746 30.825 29.762 -1.139 0.000 1.838 130 H HN 0.291 nan 8.280 nan 0.000 0.552 131 K N 1.907 122.178 120.400 -0.214 0.000 2.756 131 K HA 0.342 4.661 4.320 -0.001 0.000 0.218 131 K C -3.000 173.551 176.600 -0.082 0.000 1.057 131 K CA -1.479 54.706 56.287 -0.169 0.000 1.056 131 K CB 1.329 33.743 32.500 -0.143 0.000 1.235 131 K HN 0.286 nan 8.250 nan 0.000 0.547 132 P HA 0.149 nan 4.420 nan 0.000 0.277 132 P C -0.441 176.862 177.300 0.005 0.000 1.276 132 P CA -0.407 62.713 63.100 0.034 0.000 0.788 132 P CB 0.533 32.294 31.700 0.102 0.000 1.114 133 C N -2.577 116.735 119.300 0.021 0.000 4.432 133 C HA -0.115 4.344 4.460 -0.001 0.000 0.294 133 C C 0.572 175.560 174.990 -0.003 0.000 1.398 133 C CA -0.486 58.536 59.018 0.008 0.000 1.988 133 C CB -3.049 24.692 27.740 0.002 0.000 1.251 133 C HN 0.535 nan 8.230 nan 0.000 0.791 134 C N 0.240 119.538 119.300 -0.003 0.000 2.405 134 C HA 0.586 5.046 4.460 -0.001 0.000 0.365 134 C C 1.428 176.417 174.990 -0.002 0.000 1.233 134 C CA -0.486 58.527 59.018 -0.008 0.000 2.230 134 C CB 0.507 28.239 27.740 -0.014 0.000 2.443 134 C HN 0.554 nan 8.230 nan 0.000 0.556 144 K N 5.267 125.670 120.400 0.005 0.000 2.182 144 K HA 0.704 5.023 4.320 -0.001 0.000 0.262 144 K C -1.187 175.416 176.600 0.006 0.000 0.957 144 K CA -0.566 55.724 56.287 0.006 0.000 0.842 144 K CB 1.619 34.120 32.500 0.002 0.000 1.099 144 K HN 0.813 nan 8.250 nan 0.000 0.438 145 K N 2.473 122.879 120.400 0.010 0.000 2.571 145 K HA 0.504 4.823 4.320 -0.001 0.000 0.289 145 K C -1.725 174.883 176.600 0.012 0.000 1.028 145 K CA -1.022 55.271 56.287 0.010 0.000 0.895 145 K CB 0.934 33.447 32.500 0.021 0.000 1.534 145 K HN 0.373 nan 8.250 nan 0.000 0.421 146 L N -1.733 119.494 121.223 0.006 0.000 2.409 146 L HA 0.857 5.196 4.340 -0.001 0.000 0.255 146 L C -1.197 175.676 176.870 0.005 0.000 1.027 146 L CA -0.983 53.860 54.840 0.006 0.000 0.834 146 L CB 1.995 44.041 42.059 -0.020 0.000 1.426 146 L HN 0.566 nan 8.230 nan 0.000 0.411 147 V N 0.875 120.789 119.914 0.000 0.000 2.567 147 V HA 0.749 4.868 4.120 -0.001 0.000 0.298 147 V C -0.934 175.116 176.094 -0.074 0.000 1.047 147 V CA -0.378 61.912 62.300 -0.016 0.000 0.880 147 V CB 1.777 33.617 31.823 0.029 0.000 1.009 147 V HN 0.770 nan 8.190 nan 0.000 0.429 148 V N 6.367 126.222 119.914 -0.098 0.000 2.686 148 V HA 0.574 4.693 4.120 -0.001 0.000 0.295 148 V C 0.252 176.216 176.094 -0.217 0.000 1.057 148 V CA -0.550 61.661 62.300 -0.149 0.000 1.012 148 V CB 1.582 33.341 31.823 -0.106 0.000 1.006 148 V HN 0.851 nan 8.190 nan 0.000 0.477 149 K N 3.294 123.464 120.400 -0.383 0.000 2.358 149 K HA 0.643 4.963 4.320 -0.001 0.000 0.260 149 K C -1.055 175.498 176.600 -0.080 0.000 0.956 149 K CA -0.370 55.681 56.287 -0.393 0.000 0.834 149 K CB 1.885 33.733 32.500 -1.087 0.000 1.102 149 K HN 0.597 nan 8.250 nan 0.000 0.431 150 V N 2.463 122.471 119.914 0.158 0.000 2.686 150 V HA 0.548 4.667 4.120 -0.001 0.000 0.306 150 V C -2.857 173.277 176.094 0.067 0.000 1.065 150 V CA -2.523 59.862 62.300 0.143 0.000 0.894 150 V CB 2.324 34.164 31.823 0.027 0.000 1.004 150 V HN 0.421 nan 8.190 nan 0.000 0.424 151 P HA 0.148 nan 4.420 nan 0.000 0.267 151 P C 1.180 178.406 177.300 -0.124 0.000 1.205 151 P CA 0.331 63.209 63.100 -0.369 0.000 0.765 151 P CB 1.063 32.569 31.700 -0.322 0.000 0.828 152 V N 2.827 122.694 119.914 -0.078 0.000 2.469 152 V HA -0.320 3.800 4.120 -0.001 0.000 0.251 152 V C 1.623 177.727 176.094 0.017 0.000 1.064 152 V CA 1.550 63.873 62.300 0.038 0.000 1.066 152 V CB -1.546 30.334 31.823 0.094 0.000 0.667 152 V HN 0.442 nan 8.190 nan 0.000 0.461 153 K N 0.729 121.115 120.400 -0.025 0.000 2.189 153 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 153 K C 1.848 178.447 176.600 -0.001 0.000 1.046 153 K CA 1.788 58.067 56.287 -0.013 0.000 0.928 153 K CB -0.602 31.881 32.500 -0.027 0.000 0.720 153 K HN 0.380 nan 8.250 nan 0.000 0.458 154 L N 0.430 121.653 121.223 -0.000 0.000 2.554 154 L HA 0.151 4.491 4.340 -0.001 0.000 0.226 154 L C 0.829 177.716 176.870 0.028 0.000 1.137 154 L CA 0.542 55.387 54.840 0.009 0.000 0.863 154 L CB -0.274 41.788 42.059 0.006 0.000 0.985 154 L HN 0.117 nan 8.230 nan 0.000 0.451 155 I N 0.000 120.597 120.570 0.045 0.000 2.984 155 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 155 I CA 0.000 61.337 61.300 0.062 0.000 1.566 155 I CB 0.000 38.066 38.000 0.110 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494