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 2w8m_1_B DATA FIRST_RESID 17 DATA SEQUENCE DYILPTVGLG REYLVLGKLL ISLSKWRAKG LIDFDVYLRP TXXXXXXXXX DATA SEQUENCE XYEYYKGLED KYDLTLYIRA KDSYYPLLWI DITXXXXXXX QSKERYGESI DATA SEQUENCE YAILSVKVET AKKYDVLGRV FFIHYNDTED KLKCISALQI LNLERQNKIK DATA SEQUENCE KDKFEXXXKS EYYLIPTSYW KNLTELRIAL RGFYQSFK 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.180 176.300 -0.200 0.000 2.045 17 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 17 D CB 0.000 40.849 40.800 0.082 0.000 0.688 18 Y N 1.158 121.466 120.300 0.013 0.000 2.338 18 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 18 Y C -0.122 175.789 175.900 0.017 0.000 0.968 18 Y CA -1.210 56.898 58.100 0.014 0.000 1.123 18 Y CB 1.584 40.050 38.460 0.010 0.000 1.165 18 Y HN -0.001 nan 8.280 nan 0.000 0.452 19 I N 1.436 122.084 120.570 0.131 0.000 2.488 19 I HA 0.606 4.776 4.170 -0.000 0.000 0.299 19 I C -1.337 174.839 176.117 0.098 0.000 0.984 19 I CA -0.807 60.548 61.300 0.093 0.000 1.250 19 I CB 1.018 39.057 38.000 0.064 0.000 1.389 19 I HN 0.413 nan 8.210 nan 0.000 0.488 20 L N 6.726 127.994 121.223 0.076 0.000 2.289 20 L HA 0.653 4.992 4.340 -0.000 0.000 0.285 20 L C -2.175 174.730 176.870 0.059 0.000 1.049 20 L CA -1.582 53.295 54.840 0.062 0.000 0.804 20 L CB 0.505 42.593 42.059 0.049 0.000 1.195 20 L HN 0.579 nan 8.230 nan 0.000 0.428 21 P HA 0.224 nan 4.420 nan 0.000 0.264 21 P C -1.148 176.181 177.300 0.048 0.000 1.193 21 P CA -0.133 63.000 63.100 0.055 0.000 0.763 21 P CB 0.380 32.105 31.700 0.043 0.000 0.810 22 T N -1.618 112.969 114.554 0.055 0.000 2.906 22 T HA 0.294 4.644 4.350 -0.000 0.000 0.295 22 T C 0.925 175.654 174.700 0.048 0.000 1.061 22 T CA -0.801 61.326 62.100 0.044 0.000 1.000 22 T CB 1.048 69.939 68.868 0.040 0.000 1.103 22 T HN -0.052 nan 8.240 nan 0.000 0.486 23 V N 2.102 122.039 119.914 0.038 0.000 2.407 23 V HA -0.025 4.095 4.120 -0.000 0.000 0.248 23 V C 2.833 178.954 176.094 0.045 0.000 1.055 23 V CA 2.541 64.865 62.300 0.039 0.000 1.049 23 V CB -1.365 30.476 31.823 0.030 0.000 0.662 23 V HN 1.117 nan 8.190 nan 0.000 0.455 24 G N -0.068 108.756 108.800 0.039 0.000 2.446 24 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 24 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 24 G C 1.578 176.497 174.900 0.033 0.000 1.168 24 G CA 1.237 46.360 45.100 0.038 0.000 0.771 24 G HN 0.451 nan 8.290 nan 0.000 0.551 25 L N 1.583 122.829 121.223 0.037 0.000 2.093 25 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 25 L C 2.789 179.715 176.870 0.094 0.000 1.085 25 L CA 2.210 57.067 54.840 0.028 0.000 0.755 25 L CB -0.963 41.139 42.059 0.071 0.000 0.904 25 L HN 0.167 nan 8.230 nan 0.000 0.435 26 G N -0.772 108.103 108.800 0.126 0.000 2.418 26 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 26 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 26 G C 1.749 176.710 174.900 0.103 0.000 1.158 26 G CA 0.723 45.912 45.100 0.148 0.000 0.771 26 G HN 0.391 nan 8.290 nan 0.000 0.545 27 R N 0.292 120.829 120.500 0.061 0.000 2.120 27 R HA -0.010 4.330 4.340 -0.000 0.000 0.234 27 R C 2.488 178.805 176.300 0.028 0.000 1.123 27 R CA 1.222 57.349 56.100 0.045 0.000 0.975 27 R CB -0.202 30.137 30.300 0.066 0.000 0.866 27 R HN 0.484 nan 8.270 nan 0.000 0.446 28 E N -0.223 119.974 120.200 -0.004 0.000 2.047 28 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 28 E C 1.706 178.249 176.600 -0.095 0.000 0.987 28 E CA 1.276 57.631 56.400 -0.075 0.000 0.799 28 E CB -0.124 29.469 29.700 -0.179 0.000 0.752 28 E HN 0.431 nan 8.360 nan 0.000 0.449 29 Y N 0.418 120.714 120.300 -0.007 0.000 2.224 29 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 29 Y C 2.334 178.200 175.900 -0.058 0.000 1.146 29 Y CA 0.430 58.514 58.100 -0.027 0.000 1.182 29 Y CB -0.044 38.401 38.460 -0.026 0.000 0.983 29 Y HN 0.103 nan 8.280 nan 0.000 0.524 30 L N -0.584 120.681 121.223 0.069 0.000 2.017 30 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 30 L C 2.125 178.924 176.870 -0.118 0.000 1.073 30 L CA 1.479 56.276 54.840 -0.072 0.000 0.745 30 L CB -0.841 41.130 42.059 -0.147 0.000 0.894 30 L HN 0.017 nan 8.230 nan 0.000 0.432 31 V N -0.510 119.369 119.914 -0.059 0.000 2.343 31 V HA -0.249 3.870 4.120 -0.000 0.000 0.247 31 V C 2.493 178.577 176.094 -0.017 0.000 1.051 31 V CA 1.609 63.900 62.300 -0.016 0.000 1.036 31 V CB -0.706 31.146 31.823 0.049 0.000 0.654 31 V HN 0.514 nan 8.190 nan 0.000 0.451 32 L N 1.430 122.648 121.223 -0.008 0.000 2.046 32 L HA -0.040 4.299 4.340 -0.000 0.000 0.208 32 L C 2.306 179.164 176.870 -0.019 0.000 1.077 32 L CA 2.480 57.317 54.840 -0.005 0.000 0.747 32 L CB -1.353 40.720 42.059 0.023 0.000 0.896 32 L HN 0.262 nan 8.230 nan 0.000 0.432 33 G N -0.748 108.043 108.800 -0.014 0.000 2.421 33 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 33 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 33 G C 1.617 176.468 174.900 -0.082 0.000 1.171 33 G CA 0.564 45.638 45.100 -0.044 0.000 0.775 33 G HN 0.283 nan 8.290 nan 0.000 0.543 34 K N -0.056 120.289 120.400 -0.091 0.000 2.103 34 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 34 K C 2.408 178.936 176.600 -0.120 0.000 1.048 34 K CA 0.733 56.967 56.287 -0.089 0.000 0.930 34 K CB -0.650 31.820 32.500 -0.050 0.000 0.716 34 K HN 0.339 nan 8.250 nan 0.000 0.444 35 L N 1.366 122.523 121.223 -0.111 0.000 2.017 35 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 35 L C 2.160 178.890 176.870 -0.232 0.000 1.073 35 L CA 1.365 56.106 54.840 -0.165 0.000 0.745 35 L CB -0.497 41.501 42.059 -0.101 0.000 0.894 35 L HN 0.064 nan 8.230 nan 0.000 0.432 36 L N -1.069 120.054 121.223 -0.166 0.000 2.046 36 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 36 L C 2.487 179.229 176.870 -0.214 0.000 1.077 36 L CA 1.460 56.198 54.840 -0.170 0.000 0.747 36 L CB -0.442 41.553 42.059 -0.107 0.000 0.896 36 L HN 0.287 nan 8.230 nan 0.000 0.432 37 I N -0.989 119.462 120.570 -0.198 0.000 2.179 37 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 37 I C 2.611 178.537 176.117 -0.318 0.000 1.088 37 I CA 1.229 62.407 61.300 -0.203 0.000 1.357 37 I CB -0.252 37.660 38.000 -0.146 0.000 1.051 37 I HN 0.165 nan 8.210 nan 0.000 0.409 38 S N 0.904 116.342 115.700 -0.437 0.000 2.356 38 S HA -0.132 4.337 4.470 -0.000 0.000 0.223 38 S C 2.015 175.853 174.600 -1.269 0.000 1.032 38 S CA 1.271 58.991 58.200 -0.800 0.000 1.005 38 S CB -0.444 62.267 63.200 -0.814 0.000 0.867 38 S HN 0.311 nan 8.310 nan 0.000 0.449 39 L N 1.275 121.923 121.223 -0.958 0.000 2.042 39 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 39 L C 2.556 179.201 176.870 -0.374 0.000 1.076 39 L CA 1.130 55.577 54.840 -0.655 0.000 0.749 39 L CB -0.634 41.206 42.059 -0.365 0.000 0.893 39 L HN 0.273 nan 8.230 nan 0.000 0.432 40 S N -0.531 114.977 115.700 -0.319 0.000 2.368 40 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 40 S C 1.919 176.422 174.600 -0.161 0.000 1.029 40 S CA 1.083 59.161 58.200 -0.203 0.000 0.988 40 S CB -0.099 63.000 63.200 -0.169 0.000 0.838 40 S HN 0.354 nan 8.310 nan 0.000 0.462 41 K N 0.057 120.332 120.400 -0.208 0.000 2.097 41 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 41 K C 1.864 178.485 176.600 0.034 0.000 1.050 41 K CA 1.091 57.315 56.287 -0.105 0.000 0.938 41 K CB -0.129 32.298 32.500 -0.121 0.000 0.718 41 K HN 0.388 nan 8.250 nan 0.000 0.442 42 W N 1.306 122.545 121.300 -0.102 0.000 2.358 42 W HA -0.102 4.557 4.660 -0.000 0.000 0.303 42 W C 2.279 178.709 176.519 -0.148 0.000 1.208 42 W CA 0.623 57.896 57.345 -0.121 0.000 1.274 42 W CB -0.845 28.529 29.460 -0.144 0.000 1.138 42 W HN 0.090 nan 8.180 nan 0.000 0.515 43 R N 1.070 121.596 120.500 0.044 0.000 2.075 43 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 43 R C 2.225 178.499 176.300 -0.044 0.000 1.126 43 R CA 2.264 58.325 56.100 -0.066 0.000 0.963 43 R CB -1.207 29.017 30.300 -0.127 0.000 0.858 43 R HN -0.031 nan 8.270 nan 0.000 0.435 44 A N 0.688 123.489 122.820 -0.032 0.000 1.902 44 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 44 A C 1.808 179.388 177.584 -0.007 0.000 1.181 44 A CA 1.632 53.654 52.037 -0.025 0.000 0.623 44 A CB -0.334 18.647 19.000 -0.030 0.000 0.818 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 K N -1.291 119.117 120.400 0.015 0.000 2.487 45 K HA 0.217 4.537 4.320 -0.000 0.000 0.192 45 K C 0.971 177.576 176.600 0.009 0.000 1.027 45 K CA 0.446 56.746 56.287 0.020 0.000 1.054 45 K CB -0.072 32.457 32.500 0.047 0.000 0.824 45 K HN 0.665 nan 8.250 nan 0.000 0.510 46 G N 1.078 109.876 108.800 -0.003 0.000 2.143 46 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 46 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 46 G C 0.556 175.438 174.900 -0.029 0.000 0.991 46 G CA -0.092 44.998 45.100 -0.017 0.000 0.689 46 G HN 0.150 nan 8.290 nan 0.000 0.522 47 L N 0.255 121.462 121.223 -0.026 0.000 2.313 47 L HA 0.369 4.709 4.340 -0.000 0.000 0.214 47 L C 1.719 178.516 176.870 -0.122 0.000 1.119 47 L CA 1.647 56.439 54.840 -0.081 0.000 0.809 47 L CB -0.120 41.869 42.059 -0.117 0.000 0.933 47 L HN 0.686 nan 8.230 nan 0.000 0.449 48 I N -5.245 115.247 120.570 -0.131 0.000 2.545 48 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 48 I C -0.564 175.385 176.117 -0.281 0.000 1.040 48 I CA -0.577 60.544 61.300 -0.299 0.000 1.068 48 I CB 2.059 39.703 38.000 -0.593 0.000 1.251 48 I HN -0.231 nan 8.210 nan 0.000 0.424 49 D N 5.291 125.581 120.400 -0.184 0.000 2.424 49 D HA 0.244 4.884 4.640 -0.000 0.000 0.220 49 D C -0.486 175.828 176.300 0.023 0.000 1.150 49 D CA 0.481 54.464 54.000 -0.028 0.000 0.831 49 D CB 0.279 41.135 40.800 0.093 0.000 0.981 49 D HN 0.529 nan 8.370 nan 0.000 0.500 50 F N -1.101 118.733 119.950 -0.192 0.000 2.629 50 F HA 0.518 5.045 4.527 -0.000 0.000 0.316 50 F C -0.524 175.187 175.800 -0.147 0.000 1.081 50 F CA -1.401 56.464 58.000 -0.224 0.000 0.954 50 F CB 0.986 39.606 39.000 -0.634 0.000 1.337 50 F HN -0.420 nan 8.300 nan 0.000 0.474 51 D N 1.804 122.271 120.400 0.111 0.000 2.308 51 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 51 D C -0.714 175.637 176.300 0.084 0.000 1.127 51 D CA 0.025 54.019 54.000 -0.010 0.000 0.876 51 D CB 2.277 43.116 40.800 0.065 0.000 1.176 51 D HN 0.515 nan 8.370 nan 0.000 0.446 52 V N 3.617 123.445 119.914 -0.144 0.000 2.667 52 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 52 V C -1.547 174.425 176.094 -0.203 0.000 1.048 52 V CA -0.512 61.795 62.300 0.012 0.000 0.928 52 V CB 1.187 33.007 31.823 -0.005 0.000 1.004 52 V HN 0.415 nan 8.190 nan 0.000 0.444 53 Y N 5.454 125.855 120.300 0.169 0.000 2.361 53 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 53 Y C 0.013 175.996 175.900 0.137 0.000 0.965 53 Y CA -0.520 57.659 58.100 0.132 0.000 1.091 53 Y CB 1.911 40.457 38.460 0.145 0.000 1.182 53 Y HN 0.491 nan 8.280 nan 0.000 0.450 54 L N 3.727 125.056 121.223 0.176 0.000 2.399 54 L HA 0.643 4.983 4.340 -0.000 0.000 0.265 54 L C -0.217 176.738 176.870 0.142 0.000 1.089 54 L CA -0.801 54.115 54.840 0.128 0.000 0.802 54 L CB 1.431 43.514 42.059 0.042 0.000 1.180 54 L HN 0.607 nan 8.230 nan 0.000 0.454 55 R N 2.243 122.832 120.500 0.148 0.000 2.772 55 R HA 0.322 4.662 4.340 -0.000 0.000 0.288 55 R C -2.658 173.702 176.300 0.099 0.000 1.365 55 R CA -1.340 54.834 56.100 0.123 0.000 1.023 55 R CB 1.760 32.177 30.300 0.195 0.000 1.261 55 R HN 0.283 nan 8.270 nan 0.000 0.422 56 P HA 0.252 nan 4.420 nan 0.000 0.282 56 P C -0.502 176.828 177.300 0.051 0.000 1.286 56 P CA -0.156 62.973 63.100 0.048 0.000 0.777 56 P CB 0.773 32.494 31.700 0.035 0.000 1.184 69 E N 5.490 125.229 120.200 -0.768 0.000 2.109 69 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 69 E C -1.433 174.693 176.600 -0.789 0.000 0.954 69 E CA -0.759 55.352 56.400 -0.481 0.000 0.779 69 E CB 1.096 30.663 29.700 -0.222 0.000 1.093 69 E HN 0.457 nan 8.360 nan 0.000 0.401 70 Y N 1.422 121.573 120.300 -0.250 0.000 2.411 70 Y HA -0.040 4.510 4.550 -0.000 0.000 0.333 70 Y C 0.221 176.135 175.900 0.023 0.000 1.186 70 Y CA 0.281 58.319 58.100 -0.105 0.000 1.381 70 Y CB 0.250 38.801 38.460 0.152 0.000 1.273 70 Y HN 0.555 nan 8.280 nan 0.000 0.546 71 Y N 0.249 120.689 120.300 0.233 0.000 3.589 71 Y HA -0.341 4.209 4.550 -0.000 0.000 0.218 71 Y C 1.531 177.489 175.900 0.097 0.000 1.234 71 Y CA 0.641 58.857 58.100 0.193 0.000 1.576 71 Y CB -1.315 37.315 38.460 0.283 0.000 1.487 71 Y HN 0.539 nan 8.280 nan 0.000 0.616 72 K N 0.889 121.362 120.400 0.122 0.000 2.211 72 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 72 K C 2.083 178.722 176.600 0.065 0.000 1.050 72 K CA 1.422 57.751 56.287 0.071 0.000 0.945 72 K CB -0.549 31.935 32.500 -0.026 0.000 0.732 72 K HN 0.548 nan 8.250 nan 0.000 0.451 73 G N -0.068 108.786 108.800 0.090 0.000 2.471 73 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 73 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 73 G C 1.182 175.948 174.900 -0.223 0.000 1.125 73 G CA 0.489 45.612 45.100 0.039 0.000 0.775 73 G HN 0.288 nan 8.290 nan 0.000 0.548 74 L N -0.143 120.880 121.223 -0.334 0.000 2.558 74 L HA 0.174 4.514 4.340 -0.000 0.000 0.225 74 L C 2.399 179.206 176.870 -0.106 0.000 1.128 74 L CA 0.193 54.766 54.840 -0.445 0.000 0.868 74 L CB -0.031 41.551 42.059 -0.795 0.000 1.006 74 L HN 0.300 nan 8.230 nan 0.000 0.454 75 E N 1.271 121.494 120.200 0.038 0.000 2.097 75 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 75 E C 1.128 177.772 176.600 0.074 0.000 1.000 75 E CA 1.847 58.328 56.400 0.135 0.000 0.804 75 E CB 0.190 29.963 29.700 0.122 0.000 0.740 75 E HN 0.585 nan 8.360 nan 0.000 0.454 76 D N -1.034 119.358 120.400 -0.013 0.000 2.349 76 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 76 D C 1.105 177.336 176.300 -0.116 0.000 1.063 76 D CA 0.111 54.089 54.000 -0.037 0.000 0.847 76 D CB 0.194 40.973 40.800 -0.035 0.000 0.933 76 D HN 0.008 nan 8.370 nan 0.000 0.513 77 K N -0.343 119.916 120.400 -0.234 0.000 2.262 77 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 77 K C 0.005 176.200 176.600 -0.674 0.000 1.049 77 K CA 0.445 56.416 56.287 -0.526 0.000 0.979 77 K CB 0.209 32.210 32.500 -0.832 0.000 0.773 77 K HN 0.304 nan 8.250 nan 0.000 0.474 78 Y N 0.150 120.437 120.300 -0.021 0.000 2.598 78 Y HA 0.175 4.724 4.550 -0.000 0.000 0.340 78 Y C 1.117 177.040 175.900 0.039 0.000 1.038 78 Y CA -1.065 57.043 58.100 0.014 0.000 1.100 78 Y CB 1.296 39.771 38.460 0.025 0.000 1.281 78 Y HN -0.196 nan 8.280 nan 0.000 0.488 79 D N 0.661 121.185 120.400 0.207 0.000 2.117 79 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 79 D C -0.144 176.213 176.300 0.095 0.000 0.982 79 D CA 1.663 55.730 54.000 0.113 0.000 0.828 79 D CB 0.270 41.124 40.800 0.091 0.000 0.967 79 D HN 0.276 nan 8.370 nan 0.000 0.464 80 L N -0.585 120.701 121.223 0.106 0.000 2.409 80 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 80 L C -0.624 176.264 176.870 0.030 0.000 0.992 80 L CA -0.573 54.303 54.840 0.060 0.000 0.817 80 L CB 2.709 44.780 42.059 0.020 0.000 1.350 80 L HN -0.351 nan 8.230 nan 0.000 0.411 81 T N 2.764 117.295 114.554 -0.038 0.000 2.841 81 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 81 T C -0.422 174.063 174.700 -0.359 0.000 0.991 81 T CA -0.491 61.416 62.100 -0.322 0.000 0.966 81 T CB 1.467 70.088 68.868 -0.413 0.000 0.962 81 T HN 0.274 nan 8.240 nan 0.000 0.438 82 L N 3.973 124.918 121.223 -0.463 0.000 2.257 82 L HA 0.492 4.832 4.340 -0.000 0.000 0.290 82 L C -0.771 175.892 176.870 -0.345 0.000 1.044 82 L CA -0.799 53.893 54.840 -0.247 0.000 0.810 82 L CB 0.237 42.210 42.059 -0.143 0.000 1.193 82 L HN 0.638 nan 8.230 nan 0.000 0.425 83 Y N 3.544 123.871 120.300 0.046 0.000 2.534 83 Y HA 0.652 5.202 4.550 -0.000 0.000 0.329 83 Y C 0.457 176.579 175.900 0.370 0.000 1.154 83 Y CA -0.859 57.335 58.100 0.157 0.000 1.192 83 Y CB 1.722 40.295 38.460 0.190 0.000 1.275 83 Y HN 0.389 nan 8.280 nan 0.000 0.491 84 I N -1.080 119.836 120.570 0.577 0.000 2.785 84 I HA 0.616 4.786 4.170 -0.000 0.000 0.302 84 I C -0.649 175.704 176.117 0.394 0.000 1.069 84 I CA -1.389 60.249 61.300 0.562 0.000 1.045 84 I CB 2.163 40.456 38.000 0.488 0.000 1.236 84 I HN 0.483 nan 8.210 nan 0.000 0.429 85 R N 3.815 124.475 120.500 0.266 0.000 2.248 85 R HA 0.553 4.893 4.340 -0.000 0.000 0.337 85 R C -0.600 175.667 176.300 -0.056 0.000 1.085 85 R CA -0.231 55.783 56.100 -0.143 0.000 0.934 85 R CB 0.712 30.921 30.300 -0.151 0.000 1.034 85 R HN 0.895 nan 8.270 nan 0.000 0.465 86 A N 5.539 128.293 122.820 -0.110 0.000 2.366 86 A HA 0.264 4.584 4.320 -0.000 0.000 0.322 86 A C 0.314 177.833 177.584 -0.108 0.000 1.397 86 A CA -0.635 51.370 52.037 -0.052 0.000 0.984 86 A CB 0.262 19.270 19.000 0.012 0.000 1.149 86 A HN 1.011 nan 8.150 nan 0.000 0.540 87 K N 1.495 121.845 120.400 -0.083 0.000 1.754 87 K HA -0.309 4.011 4.320 -0.000 0.000 0.133 87 K C 0.415 176.921 176.600 -0.158 0.000 0.942 87 K CA 2.094 58.330 56.287 -0.085 0.000 0.309 87 K CB -1.101 31.373 32.500 -0.044 0.000 0.695 87 K HN 0.450 nan 8.250 nan 0.000 0.828 88 D N 0.273 120.592 120.400 -0.135 0.000 2.349 88 D HA 0.225 4.865 4.640 -0.000 0.000 0.214 88 D C -0.451 175.722 176.300 -0.211 0.000 1.063 88 D CA 0.453 54.357 54.000 -0.160 0.000 0.847 88 D CB 0.419 41.178 40.800 -0.068 0.000 0.933 88 D HN 0.434 nan 8.370 nan 0.000 0.513 89 S N -0.918 114.649 115.700 -0.221 0.000 2.638 89 S HA 0.525 4.995 4.470 -0.000 0.000 0.298 89 S C -1.169 173.243 174.600 -0.314 0.000 1.111 89 S CA -0.572 57.542 58.200 -0.144 0.000 1.027 89 S CB 0.571 63.777 63.200 0.009 0.000 1.064 89 S HN 0.020 nan 8.310 nan 0.000 0.525 90 Y N 1.549 121.856 120.300 0.012 0.000 2.393 90 Y HA 0.480 5.030 4.550 -0.000 0.000 0.341 90 Y C -0.852 175.219 175.900 0.284 0.000 0.988 90 Y CA -0.664 57.468 58.100 0.054 0.000 1.078 90 Y CB 1.478 39.808 38.460 -0.218 0.000 1.203 90 Y HN 0.696 nan 8.280 nan 0.000 0.453 91 Y N 5.989 126.515 120.300 0.376 0.000 2.328 91 Y HA 0.514 5.064 4.550 -0.000 0.000 0.336 91 Y C -2.755 173.269 175.900 0.207 0.000 0.960 91 Y CA -3.075 55.197 58.100 0.288 0.000 1.134 91 Y CB 1.845 40.378 38.460 0.122 0.000 1.166 91 Y HN 0.332 nan 8.280 nan 0.000 0.464 92 P HA 0.130 nan 4.420 nan 0.000 0.281 92 P C 0.116 176.797 177.300 -1.031 0.000 1.286 92 P CA 0.194 62.722 63.100 -0.952 0.000 0.772 92 P CB 1.451 32.499 31.700 -1.086 0.000 0.862 93 L N 2.873 123.731 121.223 -0.607 0.000 2.127 93 L HA 0.156 4.496 4.340 -0.000 0.000 0.203 93 L C 1.034 177.559 176.870 -0.574 0.000 1.080 93 L CA 1.070 55.722 54.840 -0.313 0.000 0.768 93 L CB -0.075 42.038 42.059 0.090 0.000 0.924 93 L HN 0.316 nan 8.230 nan 0.000 0.444 94 L N -1.843 118.945 121.223 -0.725 0.000 2.393 94 L HA 0.387 4.727 4.340 -0.000 0.000 0.260 94 L C -1.420 174.946 176.870 -0.840 0.000 1.002 94 L CA -0.640 53.858 54.840 -0.570 0.000 0.818 94 L CB 2.476 44.442 42.059 -0.154 0.000 1.369 94 L HN -0.021 nan 8.230 nan 0.000 0.412 95 W N 2.777 123.891 121.300 -0.309 0.000 2.656 95 W HA 0.636 5.296 4.660 -0.000 0.000 0.327 95 W C -0.820 175.469 176.519 -0.383 0.000 1.041 95 W CA -0.513 56.596 57.345 -0.393 0.000 1.229 95 W CB 2.108 31.181 29.460 -0.645 0.000 1.397 95 W HN 0.204 nan 8.180 nan 0.000 0.479 96 I N 2.215 122.747 120.570 -0.064 0.000 2.509 96 I HA 0.198 4.368 4.170 -0.000 0.000 0.293 96 I C -0.765 175.350 176.117 -0.004 0.000 1.020 96 I CA -0.512 60.753 61.300 -0.058 0.000 1.088 96 I CB 2.243 40.237 38.000 -0.011 0.000 1.267 96 I HN 0.162 nan 8.210 nan 0.000 0.430 97 D N 5.696 126.077 120.400 -0.032 0.000 2.375 97 D HA 0.547 5.186 4.640 -0.000 0.000 0.247 97 D C -0.766 175.670 176.300 0.227 0.000 1.061 97 D CA -0.248 53.834 54.000 0.136 0.000 0.834 97 D CB 1.781 42.702 40.800 0.202 0.000 1.247 97 D HN 0.252 nan 8.370 nan 0.000 0.489 98 I N 3.101 123.794 120.570 0.205 0.000 2.315 98 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 98 I C 0.532 176.793 176.117 0.241 0.000 1.006 98 I CA -0.145 61.274 61.300 0.197 0.000 1.265 98 I CB 1.165 39.229 38.000 0.106 0.000 1.387 98 I HN 0.374 nan 8.210 nan 0.000 0.475 108 S N 0.357 115.986 115.700 -0.119 0.000 2.458 108 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 108 S C 1.538 176.104 174.600 -0.057 0.000 1.019 108 S CA 1.269 59.411 58.200 -0.096 0.000 0.937 108 S CB 0.148 63.285 63.200 -0.104 0.000 0.788 108 S HN 0.241 nan 8.310 nan 0.000 0.511 109 K N 1.118 121.484 120.400 -0.056 0.000 2.031 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 109 K C 2.146 178.721 176.600 -0.042 0.000 1.049 109 K CA 1.587 57.860 56.287 -0.023 0.000 0.939 109 K CB -0.223 32.264 32.500 -0.021 0.000 0.717 109 K HN 0.646 nan 8.250 nan 0.000 0.438 110 E N 0.192 120.349 120.200 -0.073 0.000 2.150 110 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 110 E C 2.135 178.656 176.600 -0.131 0.000 0.985 110 E CA 0.776 57.128 56.400 -0.080 0.000 0.814 110 E CB -0.147 29.508 29.700 -0.075 0.000 0.752 110 E HN 0.193 nan 8.360 nan 0.000 0.466 111 R N -0.231 120.127 120.500 -0.237 0.000 2.075 111 R HA -0.059 4.280 4.340 -0.000 0.000 0.226 111 R C 0.971 176.988 176.300 -0.472 0.000 1.114 111 R CA 1.423 57.248 56.100 -0.457 0.000 0.972 111 R CB 0.051 29.894 30.300 -0.761 0.000 0.869 111 R HN 0.315 nan 8.270 nan 0.000 0.437 112 Y N -2.174 118.113 120.300 -0.021 0.000 2.500 112 Y HA 0.312 4.862 4.550 -0.000 0.000 0.246 112 Y C 1.298 177.195 175.900 -0.006 0.000 1.146 112 Y CA -0.117 57.976 58.100 -0.013 0.000 1.230 112 Y CB 1.801 40.254 38.460 -0.013 0.000 1.214 112 Y HN 0.375 nan 8.280 nan 0.000 0.526 113 G N 1.214 110.070 108.800 0.093 0.000 2.420 113 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.221 113 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.221 113 G C 0.084 175.020 174.900 0.060 0.000 1.117 113 G CA 0.252 45.389 45.100 0.063 0.000 0.657 113 G HN 0.415 nan 8.290 nan 0.000 0.512 114 E N 0.457 120.712 120.200 0.091 0.000 2.340 114 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 114 E C -0.193 176.453 176.600 0.078 0.000 0.891 114 E CA -0.340 56.105 56.400 0.074 0.000 0.757 114 E CB 1.665 31.414 29.700 0.082 0.000 1.231 114 E HN 0.640 nan 8.360 nan 0.000 0.439 115 S N 2.597 118.316 115.700 0.033 0.000 2.516 115 S HA 0.331 4.801 4.470 -0.000 0.000 0.282 115 S C 0.146 174.719 174.600 -0.045 0.000 1.286 115 S CA -0.412 57.758 58.200 -0.051 0.000 1.066 115 S CB -0.157 62.992 63.200 -0.085 0.000 0.884 115 S HN 0.473 nan 8.310 nan 0.000 0.491 116 I N 2.702 123.186 120.570 -0.143 0.000 2.608 116 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 116 I C -1.242 174.703 176.117 -0.287 0.000 1.049 116 I CA -1.014 60.254 61.300 -0.054 0.000 1.063 116 I CB 1.956 39.953 38.000 -0.005 0.000 1.248 116 I HN 0.643 nan 8.210 nan 0.000 0.424 117 Y N 3.410 123.783 120.300 0.122 0.000 2.393 117 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 117 Y C 0.312 176.348 175.900 0.227 0.000 0.988 117 Y CA -0.833 57.339 58.100 0.119 0.000 1.078 117 Y CB 1.977 40.476 38.460 0.065 0.000 1.203 117 Y HN 0.533 nan 8.280 nan 0.000 0.453 118 A N 4.564 127.552 122.820 0.280 0.000 2.276 118 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 118 A C -0.800 177.008 177.584 0.373 0.000 1.229 118 A CA -0.522 51.669 52.037 0.257 0.000 0.851 118 A CB 0.057 19.029 19.000 -0.048 0.000 1.165 118 A HN 0.766 nan 8.150 nan 0.000 0.513 119 I N 2.897 123.707 120.570 0.401 0.000 2.436 119 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 119 I C -0.359 175.908 176.117 0.249 0.000 1.010 119 I CA -0.569 60.873 61.300 0.236 0.000 1.098 119 I CB 1.816 39.693 38.000 -0.205 0.000 1.266 119 I HN 0.558 nan 8.210 nan 0.000 0.434 120 L N 4.759 126.054 121.223 0.120 0.000 2.601 120 L HA -0.054 4.286 4.340 -0.000 0.000 0.277 120 L C 1.705 178.544 176.870 -0.052 0.000 1.219 120 L CA 0.472 55.179 54.840 -0.221 0.000 0.915 120 L CB 0.824 42.790 42.059 -0.155 0.000 1.160 120 L HN 0.776 nan 8.230 nan 0.000 0.494 121 S N 2.758 118.366 115.700 -0.152 0.000 2.370 121 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 121 S C 1.797 176.436 174.600 0.066 0.000 1.033 121 S CA 1.609 59.789 58.200 -0.033 0.000 1.011 121 S CB -0.071 62.975 63.200 -0.256 0.000 0.852 121 S HN 0.613 nan 8.310 nan 0.000 0.457 122 V N 0.170 120.074 119.914 -0.017 0.000 2.469 122 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 122 V C 2.326 178.463 176.094 0.072 0.000 1.064 122 V CA 1.708 64.014 62.300 0.010 0.000 1.066 122 V CB -0.929 30.871 31.823 -0.038 0.000 0.667 122 V HN 0.303 nan 8.190 nan 0.000 0.461 123 K N 0.621 121.104 120.400 0.138 0.000 2.097 123 K HA -0.015 4.304 4.320 -0.000 0.000 0.206 123 K C 2.192 179.024 176.600 0.387 0.000 1.049 123 K CA 1.563 58.029 56.287 0.298 0.000 0.933 123 K CB -0.601 32.228 32.500 0.547 0.000 0.717 123 K HN 0.573 nan 8.250 nan 0.000 0.442 124 V N 1.325 121.425 119.914 0.311 0.000 2.535 124 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 124 V C 2.056 178.247 176.094 0.161 0.000 1.045 124 V CA 1.314 63.753 62.300 0.233 0.000 1.058 124 V CB -0.384 31.534 31.823 0.157 0.000 0.689 124 V HN 0.308 nan 8.190 nan 0.000 0.461 125 E N 0.335 120.626 120.200 0.150 0.000 2.085 125 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 125 E C 2.273 178.936 176.600 0.104 0.000 0.994 125 E CA 1.931 58.393 56.400 0.104 0.000 0.801 125 E CB -0.307 29.437 29.700 0.073 0.000 0.743 125 E HN 0.563 nan 8.360 nan 0.000 0.453 126 T N 0.822 115.442 114.554 0.110 0.000 2.746 126 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 126 T C 2.009 176.801 174.700 0.152 0.000 1.039 126 T CA 1.216 63.389 62.100 0.121 0.000 1.142 126 T CB -0.255 68.613 68.868 0.001 0.000 0.866 126 T HN 0.269 nan 8.240 nan 0.000 0.444 127 A N 1.539 124.437 122.820 0.129 0.000 1.902 127 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 127 A C 2.233 179.850 177.584 0.055 0.000 1.181 127 A CA 1.968 54.028 52.037 0.038 0.000 0.623 127 A CB -0.531 18.468 19.000 -0.001 0.000 0.818 127 A HN 0.481 nan 8.150 nan 0.000 0.443 128 K N -0.124 120.319 120.400 0.072 0.000 2.025 128 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 128 K C 2.201 178.844 176.600 0.072 0.000 1.049 128 K CA 1.750 58.073 56.287 0.061 0.000 0.933 128 K CB -0.206 32.327 32.500 0.055 0.000 0.714 128 K HN 0.439 nan 8.250 nan 0.000 0.438 129 K N -0.420 120.037 120.400 0.094 0.000 2.032 129 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 129 K C 1.476 178.086 176.600 0.016 0.000 1.048 129 K CA 1.733 58.054 56.287 0.056 0.000 0.927 129 K CB -0.146 32.407 32.500 0.090 0.000 0.712 129 K HN 0.205 nan 8.250 nan 0.000 0.441 130 Y N 0.687 120.992 120.300 0.008 0.000 2.490 130 Y HA 0.040 4.589 4.550 -0.000 0.000 0.281 130 Y C -0.075 175.879 175.900 0.090 0.000 1.174 130 Y CA 0.519 58.649 58.100 0.049 0.000 1.295 130 Y CB 0.207 38.672 38.460 0.009 0.000 1.062 130 Y HN 0.256 nan 8.280 nan 0.000 0.522 131 D N -0.047 120.446 120.400 0.156 0.000 2.705 131 D HA -0.149 4.490 4.640 -0.000 0.000 0.240 131 D C -0.369 175.998 176.300 0.111 0.000 1.137 131 D CA 1.021 55.096 54.000 0.124 0.000 0.677 131 D CB -1.006 39.876 40.800 0.137 0.000 1.049 131 D HN 0.223 nan 8.370 nan 0.000 0.427 132 V N -1.735 118.187 119.914 0.013 0.000 2.841 132 V HA 0.348 4.467 4.120 -0.000 0.000 0.363 132 V C 1.862 177.885 176.094 -0.118 0.000 1.330 132 V CA -0.513 61.729 62.300 -0.097 0.000 1.207 132 V CB 0.041 31.666 31.823 -0.329 0.000 1.318 132 V HN 0.218 nan 8.190 nan 0.000 0.603 133 L N 1.235 122.424 121.223 -0.057 0.000 2.083 133 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 133 L C 2.518 179.309 176.870 -0.132 0.000 1.083 133 L CA 2.257 57.049 54.840 -0.080 0.000 0.752 133 L CB -0.464 41.574 42.059 -0.035 0.000 0.899 133 L HN 0.617 nan 8.230 nan 0.000 0.433 134 G N -0.900 107.872 108.800 -0.048 0.000 2.813 134 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 134 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 134 G C 1.574 176.483 174.900 0.015 0.000 1.150 134 G CA -0.070 45.045 45.100 0.025 0.000 0.785 134 G HN 0.306 nan 8.290 nan 0.000 0.535 135 R N -0.793 119.627 120.500 -0.134 0.000 2.397 135 R HA 0.245 4.585 4.340 -0.000 0.000 0.241 135 R C -0.380 175.960 176.300 0.066 0.000 0.914 135 R CA -0.088 55.983 56.100 -0.049 0.000 1.071 135 R CB 1.152 31.320 30.300 -0.219 0.000 1.116 135 R HN 0.154 nan 8.270 nan 0.000 0.524 136 V N 1.976 121.766 119.914 -0.207 0.000 2.347 136 V HA 0.338 4.458 4.120 -0.000 0.000 0.280 136 V C -0.758 174.990 176.094 -0.577 0.000 1.021 136 V CA -0.429 61.634 62.300 -0.395 0.000 0.847 136 V CB 0.865 32.336 31.823 -0.587 0.000 0.990 136 V HN -0.011 nan 8.190 nan 0.000 0.444 137 F N 4.297 123.986 119.950 -0.434 0.000 2.522 137 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 137 F C -0.229 175.280 175.800 -0.485 0.000 1.077 137 F CA -0.711 57.103 58.000 -0.309 0.000 0.944 137 F CB 1.820 40.759 39.000 -0.101 0.000 1.175 137 F HN 0.291 nan 8.300 nan 0.000 0.468 138 F N 3.345 123.394 119.950 0.166 0.000 2.469 138 F HA 0.694 5.221 4.527 -0.000 0.000 0.332 138 F C -0.208 175.851 175.800 0.431 0.000 1.103 138 F CA -0.854 57.292 58.000 0.245 0.000 0.979 138 F CB 1.377 40.482 39.000 0.175 0.000 1.137 138 F HN 0.089 nan 8.300 nan 0.000 0.463 139 I N 2.392 123.302 120.570 0.566 0.000 2.619 139 I HA 0.374 4.543 4.170 -0.000 0.000 0.292 139 I C -1.129 175.122 176.117 0.224 0.000 1.100 139 I CA -0.818 60.705 61.300 0.372 0.000 1.043 139 I CB 2.528 40.646 38.000 0.197 0.000 1.239 139 I HN 0.732 nan 8.210 nan 0.000 0.420 140 H N 3.335 122.388 119.070 -0.028 0.000 2.928 140 H HA 0.487 5.042 4.556 -0.000 0.000 0.371 140 H C -1.756 173.531 175.328 -0.069 0.000 1.186 140 H CA -0.994 54.956 56.048 -0.164 0.000 1.134 140 H CB 1.280 30.686 29.762 -0.593 0.000 1.824 140 H HN 0.494 nan 8.280 nan 0.000 0.554 141 Y N 2.143 122.501 120.300 0.096 0.000 2.367 141 Y HA 0.276 4.826 4.550 -0.000 0.000 0.342 141 Y C -0.345 175.653 175.900 0.164 0.000 0.979 141 Y CA -0.856 57.289 58.100 0.074 0.000 1.161 141 Y CB 0.775 39.267 38.460 0.053 0.000 1.155 141 Y HN 0.807 nan 8.280 nan 0.000 0.503 142 N N 4.989 123.464 118.700 -0.375 0.000 2.406 142 N HA 0.034 4.774 4.740 -0.000 0.000 0.251 142 N C -0.239 174.883 175.510 -0.646 0.000 1.069 142 N CA 0.154 53.022 53.050 -0.303 0.000 0.947 142 N CB 0.998 39.406 38.487 -0.132 0.000 1.111 142 N HN 0.822 nan 8.380 nan 0.000 0.497 143 D N 1.488 121.668 120.400 -0.366 0.000 2.162 143 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 143 D C 1.408 177.639 176.300 -0.114 0.000 0.967 143 D CA 1.415 55.286 54.000 -0.214 0.000 0.840 143 D CB 0.208 41.037 40.800 0.048 0.000 0.972 143 D HN 0.506 nan 8.370 nan 0.000 0.482 144 T N 0.713 115.218 114.554 -0.082 0.000 2.674 144 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 144 T C 1.616 176.284 174.700 -0.053 0.000 1.039 144 T CA 1.092 63.166 62.100 -0.044 0.000 1.150 144 T CB -0.271 68.582 68.868 -0.026 0.000 0.864 144 T HN 0.250 nan 8.240 nan 0.000 0.427 145 E N 0.634 120.786 120.200 -0.079 0.000 2.358 145 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 145 E C 0.331 176.881 176.600 -0.084 0.000 1.010 145 E CA 0.273 56.634 56.400 -0.066 0.000 0.856 145 E CB -0.016 29.651 29.700 -0.056 0.000 0.795 145 E HN 0.285 nan 8.360 nan 0.000 0.504 146 D N 1.002 121.303 120.400 -0.164 0.000 2.699 146 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 146 D C -0.993 175.251 176.300 -0.094 0.000 1.136 146 D CA 1.034 54.956 54.000 -0.131 0.000 0.668 146 D CB -0.940 39.870 40.800 0.018 0.000 1.060 146 D HN 0.104 nan 8.370 nan 0.000 0.429 147 K N -0.208 120.057 120.400 -0.225 0.000 2.532 147 K HA 0.458 4.778 4.320 -0.000 0.000 0.265 147 K C -0.275 176.259 176.600 -0.109 0.000 0.948 147 K CA -0.965 55.274 56.287 -0.079 0.000 0.842 147 K CB 1.429 33.907 32.500 -0.036 0.000 1.392 147 K HN -0.022 nan 8.250 nan 0.000 0.436 148 L N 2.937 124.173 121.223 0.022 0.000 2.367 148 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 148 L C 0.041 176.873 176.870 -0.065 0.000 1.129 148 L CA -0.164 54.680 54.840 0.006 0.000 0.839 148 L CB 0.342 42.439 42.059 0.063 0.000 1.133 148 L HN 0.291 nan 8.230 nan 0.000 0.453 149 K N 2.596 122.852 120.400 -0.240 0.000 2.203 149 K HA 0.640 4.959 4.320 -0.000 0.000 0.251 149 K C -0.735 175.882 176.600 0.029 0.000 0.944 149 K CA -0.497 55.681 56.287 -0.182 0.000 0.829 149 K CB 2.411 34.658 32.500 -0.422 0.000 1.125 149 K HN 0.793 nan 8.250 nan 0.000 0.430 150 C N 0.193 119.678 119.300 0.308 0.000 3.090 150 C HA 0.840 5.299 4.460 -0.000 0.000 0.305 150 C C -0.516 174.658 174.990 0.307 0.000 1.292 150 C CA -0.965 58.309 59.018 0.426 0.000 1.482 150 C CB 0.774 28.703 27.740 0.315 0.000 1.897 150 C HN 0.939 nan 8.230 nan 0.000 0.469 151 I N 2.289 122.922 120.570 0.105 0.000 2.775 151 I HA 0.549 4.718 4.170 -0.000 0.000 0.295 151 I C 0.063 176.113 176.117 -0.111 0.000 1.287 151 I CA 0.129 61.337 61.300 -0.154 0.000 1.029 151 I CB 2.474 40.047 38.000 -0.713 0.000 1.282 151 I HN 1.149 nan 8.210 nan 0.000 0.426 152 S N 5.204 120.718 115.700 -0.310 0.000 2.632 152 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 152 S C 1.087 175.526 174.600 -0.268 0.000 1.260 152 S CA 0.082 57.903 58.200 -0.632 0.000 1.010 152 S CB 1.813 64.509 63.200 -0.839 0.000 0.965 152 S HN 0.829 nan 8.310 nan 0.000 0.534 153 A N 1.300 124.003 122.820 -0.196 0.000 1.933 153 A HA -0.031 4.288 4.320 -0.000 0.000 0.218 153 A C 2.018 179.512 177.584 -0.149 0.000 1.175 153 A CA 1.548 53.555 52.037 -0.050 0.000 0.628 153 A CB -1.072 17.927 19.000 -0.002 0.000 0.814 153 A HN 0.950 nan 8.150 nan 0.000 0.444 154 L N -0.453 120.671 121.223 -0.166 0.000 2.012 154 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 154 L C 2.524 179.313 176.870 -0.134 0.000 1.073 154 L CA 2.787 57.555 54.840 -0.120 0.000 0.748 154 L CB -0.706 41.302 42.059 -0.084 0.000 0.891 154 L HN 0.487 nan 8.230 nan 0.000 0.431 155 Q N -0.310 119.393 119.800 -0.161 0.000 2.124 155 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 155 Q C 2.077 177.952 176.000 -0.208 0.000 0.977 155 Q CA 2.111 57.823 55.803 -0.151 0.000 0.850 155 Q CB -0.374 28.280 28.738 -0.140 0.000 0.901 155 Q HN 0.672 nan 8.270 nan 0.000 0.429 156 I N -0.341 120.058 120.570 -0.286 0.000 2.142 156 I HA -0.309 3.860 4.170 -0.000 0.000 0.240 156 I C 2.083 177.973 176.117 -0.379 0.000 1.078 156 I CA 1.122 62.172 61.300 -0.416 0.000 1.343 156 I CB -0.336 37.295 38.000 -0.615 0.000 1.046 156 I HN 0.241 nan 8.210 nan 0.000 0.405 157 L N 0.517 121.561 121.223 -0.298 0.000 2.079 157 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 157 L C 2.348 179.151 176.870 -0.113 0.000 1.081 157 L CA 1.231 55.967 54.840 -0.174 0.000 0.752 157 L CB -0.774 41.224 42.059 -0.101 0.000 0.896 157 L HN 0.368 nan 8.230 nan 0.000 0.433 158 N N 0.242 118.875 118.700 -0.113 0.000 2.120 158 N HA -0.158 4.581 4.740 -0.000 0.000 0.188 158 N C 1.952 177.408 175.510 -0.091 0.000 1.024 158 N CA 1.275 54.278 53.050 -0.079 0.000 0.852 158 N CB -0.381 38.067 38.487 -0.066 0.000 1.003 158 N HN 0.301 nan 8.380 nan 0.000 0.424 159 L N 1.232 122.370 121.223 -0.142 0.000 2.083 159 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 159 L C 2.471 179.257 176.870 -0.140 0.000 1.083 159 L CA 1.116 55.845 54.840 -0.185 0.000 0.752 159 L CB -0.369 41.501 42.059 -0.315 0.000 0.899 159 L HN 0.251 nan 8.230 nan 0.000 0.433 160 E N 0.425 120.562 120.200 -0.105 0.000 2.077 160 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 160 E C 2.364 178.955 176.600 -0.015 0.000 0.989 160 E CA 1.108 57.495 56.400 -0.021 0.000 0.800 160 E CB 0.105 29.844 29.700 0.065 0.000 0.746 160 E HN 0.389 nan 8.360 nan 0.000 0.452 161 R N -0.024 120.462 120.500 -0.023 0.000 2.096 161 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 161 R C 2.296 178.586 176.300 -0.016 0.000 1.127 161 R CA 1.411 57.503 56.100 -0.013 0.000 0.968 161 R CB -0.126 30.166 30.300 -0.014 0.000 0.861 161 R HN 0.310 nan 8.270 nan 0.000 0.440 162 Q N 0.148 119.932 119.800 -0.028 0.000 2.482 162 Q HA -0.022 4.318 4.340 -0.000 0.000 0.209 162 Q C -0.062 175.927 176.000 -0.019 0.000 0.961 162 Q CA -0.040 55.751 55.803 -0.020 0.000 0.945 162 Q CB 0.114 28.839 28.738 -0.021 0.000 1.012 162 Q HN 0.208 nan 8.270 nan 0.000 0.515 163 N N 0.216 118.900 118.700 -0.026 0.000 2.776 163 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 163 N C -0.092 175.400 175.510 -0.030 0.000 1.111 163 N CA 0.889 53.927 53.050 -0.020 0.000 0.711 163 N CB -0.633 37.851 38.487 -0.004 0.000 1.065 163 N HN 0.287 nan 8.380 nan 0.000 0.556 164 K N -0.544 119.807 120.400 -0.081 0.000 2.323 164 K HA 0.204 4.524 4.320 -0.000 0.000 0.197 164 K C 1.197 177.674 176.600 -0.205 0.000 1.043 164 K CA 1.081 57.286 56.287 -0.136 0.000 0.997 164 K CB 0.428 32.769 32.500 -0.265 0.000 0.807 164 K HN 0.595 nan 8.250 nan 0.000 0.497 165 I N -2.432 118.035 120.570 -0.172 0.000 3.145 165 I HA 0.482 4.652 4.170 -0.000 0.000 0.313 165 I C -1.260 174.854 176.117 -0.005 0.000 1.122 165 I CA -1.270 59.975 61.300 -0.092 0.000 0.987 165 I CB 1.921 39.851 38.000 -0.117 0.000 1.236 165 I HN -0.354 nan 8.210 nan 0.000 0.453 166 K N 2.223 122.641 120.400 0.029 0.000 2.375 166 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 166 K C -1.184 175.427 176.600 0.019 0.000 0.942 166 K CA -0.842 55.455 56.287 0.017 0.000 0.806 166 K CB 2.524 35.011 32.500 -0.021 0.000 1.227 166 K HN 0.582 nan 8.250 nan 0.000 0.430 167 K N 1.206 121.567 120.400 -0.066 0.000 2.154 167 K HA 0.261 4.581 4.320 -0.000 0.000 0.264 167 K C -0.653 175.873 176.600 -0.122 0.000 1.008 167 K CA -0.276 55.885 56.287 -0.210 0.000 0.937 167 K CB 0.670 32.963 32.500 -0.345 0.000 1.002 167 K HN 0.480 nan 8.250 nan 0.000 0.469 168 D N 1.255 121.599 120.400 -0.094 0.000 2.769 168 D HA 0.167 4.807 4.640 -0.000 0.000 0.219 168 D C -1.475 174.821 176.300 -0.006 0.000 1.245 168 D CA -0.553 53.392 54.000 -0.092 0.000 0.801 168 D CB 1.439 42.132 40.800 -0.178 0.000 1.598 168 D HN 0.249 nan 8.370 nan 0.000 0.485 169 K N 2.382 122.769 120.400 -0.022 0.000 2.156 169 K HA 0.336 4.655 4.320 -0.000 0.000 0.271 169 K C 0.588 177.209 176.600 0.035 0.000 0.995 169 K CA -0.498 55.843 56.287 0.090 0.000 0.890 169 K CB 1.421 33.949 32.500 0.047 0.000 1.073 169 K HN 0.225 nan 8.250 nan 0.000 0.454 170 F N 1.206 121.203 119.950 0.078 0.000 2.220 170 F HA 0.049 4.576 4.527 -0.000 0.000 0.290 170 F C 0.869 176.690 175.800 0.035 0.000 1.080 170 F CA 0.781 58.806 58.000 0.040 0.000 1.318 170 F CB 0.403 39.420 39.000 0.028 0.000 1.063 170 F HN 0.517 nan 8.300 nan 0.000 0.498 176 S N 1.162 116.863 115.700 0.002 0.000 2.706 176 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 176 S C -1.342 173.192 174.600 -0.108 0.000 1.163 176 S CA -0.753 57.395 58.200 -0.086 0.000 1.042 176 S CB 1.326 64.458 63.200 -0.113 0.000 1.079 176 S HN 0.436 nan 8.310 nan 0.000 0.474 177 E N 1.529 121.631 120.200 -0.163 0.000 2.373 177 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 177 E C -1.229 175.194 176.600 -0.295 0.000 1.073 177 E CA -0.091 56.222 56.400 -0.144 0.000 0.894 177 E CB 0.785 30.375 29.700 -0.182 0.000 1.008 177 E HN 0.541 nan 8.360 nan 0.000 0.420 178 Y N 0.534 120.806 120.300 -0.047 0.000 2.442 178 Y HA 0.236 4.786 4.550 -0.000 0.000 0.344 178 Y C -0.946 174.893 175.900 -0.103 0.000 0.976 178 Y CA -0.881 57.221 58.100 0.003 0.000 1.040 178 Y CB 1.238 39.823 38.460 0.207 0.000 1.228 178 Y HN 0.448 nan 8.280 nan 0.000 0.451 179 Y N 3.805 124.205 120.300 0.166 0.000 2.393 179 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 179 Y C -0.153 175.823 175.900 0.127 0.000 1.029 179 Y CA -0.376 57.770 58.100 0.076 0.000 1.239 179 Y CB 0.487 38.929 38.460 -0.030 0.000 1.170 179 Y HN 0.312 nan 8.280 nan 0.000 0.515 180 L N 6.377 127.733 121.223 0.222 0.000 2.261 180 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 180 L C -0.541 176.443 176.870 0.190 0.000 1.059 180 L CA -0.093 54.849 54.840 0.171 0.000 0.816 180 L CB 0.193 42.278 42.059 0.044 0.000 1.191 180 L HN 0.564 nan 8.230 nan 0.000 0.431 181 I N 5.315 126.065 120.570 0.299 0.000 2.420 181 I HA 0.327 4.497 4.170 -0.000 0.000 0.282 181 I C -2.251 174.216 176.117 0.584 0.000 1.019 181 I CA -2.139 59.389 61.300 0.380 0.000 1.130 181 I CB 1.782 39.990 38.000 0.347 0.000 1.262 181 I HN 0.286 nan 8.210 nan 0.000 0.454 182 P HA -0.013 nan 4.420 nan 0.000 0.267 182 P C 0.938 178.612 177.300 0.623 0.000 1.200 182 P CA 0.092 63.473 63.100 0.469 0.000 0.772 182 P CB 0.760 32.699 31.700 0.398 0.000 0.855 183 T N 1.017 115.848 114.554 0.462 0.000 2.849 183 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 183 T C 1.770 176.706 174.700 0.393 0.000 1.066 183 T CA 2.147 64.501 62.100 0.424 0.000 1.130 183 T CB -0.637 68.402 68.868 0.285 0.000 0.864 183 T HN 0.563 nan 8.240 nan 0.000 0.481 184 S N -0.530 115.305 115.700 0.225 0.000 2.419 184 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 184 S C 1.685 176.301 174.600 0.027 0.000 1.016 184 S CA 0.854 59.084 58.200 0.051 0.000 0.974 184 S CB -0.839 62.286 63.200 -0.126 0.000 0.786 184 S HN 0.726 nan 8.310 nan 0.000 0.492 185 Y N 0.090 120.550 120.300 0.267 0.000 2.516 185 Y HA 0.219 4.769 4.550 -0.000 0.000 0.291 185 Y C 0.801 176.792 175.900 0.153 0.000 1.131 185 Y CA -0.522 57.678 58.100 0.167 0.000 1.281 185 Y CB -0.114 38.404 38.460 0.097 0.000 1.013 185 Y HN 0.235 nan 8.280 nan 0.000 0.554 186 W N 1.753 123.182 121.300 0.216 0.000 2.126 186 W HA 0.339 4.999 4.660 -0.000 0.000 0.346 186 W C -0.056 176.519 176.519 0.094 0.000 1.279 186 W CA -0.692 56.741 57.345 0.146 0.000 1.259 186 W CB 0.404 29.941 29.460 0.128 0.000 1.133 186 W HN -0.272 nan 8.180 nan 0.000 0.592 187 K N 1.043 121.621 120.400 0.296 0.000 2.444 187 K HA 0.306 4.625 4.320 -0.000 0.000 0.252 187 K C -0.465 176.231 176.600 0.160 0.000 0.993 187 K CA -1.287 55.111 56.287 0.185 0.000 0.847 187 K CB 1.682 34.268 32.500 0.143 0.000 1.340 187 K HN 0.505 nan 8.250 nan 0.000 0.446 188 N N -0.112 118.654 118.700 0.111 0.000 2.354 188 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 188 N C 0.594 176.165 175.510 0.101 0.000 1.285 188 N CA -0.363 52.743 53.050 0.092 0.000 0.925 188 N CB 0.433 38.963 38.487 0.072 0.000 1.174 188 N HN 0.533 nan 8.380 nan 0.000 0.478 189 L N -0.548 120.752 121.223 0.128 0.000 2.549 189 L HA -0.111 4.229 4.340 -0.000 0.000 0.229 189 L C 1.614 178.518 176.870 0.058 0.000 1.158 189 L CA 0.682 55.625 54.840 0.172 0.000 0.842 189 L CB -0.840 41.434 42.059 0.358 0.000 0.952 189 L HN 0.756 nan 8.230 nan 0.000 0.452 190 T N -0.755 113.795 114.554 -0.007 0.000 2.699 190 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 190 T C 1.724 176.341 174.700 -0.139 0.000 1.036 190 T CA 1.611 63.627 62.100 -0.140 0.000 1.147 190 T CB -0.057 68.763 68.868 -0.081 0.000 0.862 190 T HN 0.295 nan 8.240 nan 0.000 0.446 191 E N 0.782 120.961 120.200 -0.034 0.000 2.070 191 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 191 E C 1.995 178.563 176.600 -0.055 0.000 1.004 191 E CA 0.962 57.377 56.400 0.026 0.000 0.805 191 E CB -0.486 29.306 29.700 0.152 0.000 0.744 191 E HN 0.454 nan 8.360 nan 0.000 0.451 192 L N 0.170 121.265 121.223 -0.213 0.000 2.093 192 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 192 L C 2.643 179.326 176.870 -0.311 0.000 1.085 192 L CA 1.376 55.897 54.840 -0.531 0.000 0.755 192 L CB -0.196 41.575 42.059 -0.481 0.000 0.904 192 L HN 0.100 nan 8.230 nan 0.000 0.435 193 R N 0.141 120.403 120.500 -0.397 0.000 2.081 193 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 193 R C 2.252 178.372 176.300 -0.300 0.000 1.131 193 R CA 1.985 57.719 56.100 -0.610 0.000 0.960 193 R CB -0.376 29.192 30.300 -1.221 0.000 0.856 193 R HN 0.433 nan 8.270 nan 0.000 0.436 194 I N 0.659 121.095 120.570 -0.223 0.000 2.226 194 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 194 I C 2.601 178.682 176.117 -0.060 0.000 1.100 194 I CA 1.285 62.511 61.300 -0.123 0.000 1.374 194 I CB -0.386 37.557 38.000 -0.095 0.000 1.057 194 I HN 0.262 nan 8.210 nan 0.000 0.413 195 A N 0.658 123.478 122.820 -0.000 0.000 1.902 195 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 195 A C 2.251 179.974 177.584 0.231 0.000 1.181 195 A CA 1.524 53.644 52.037 0.139 0.000 0.623 195 A CB -0.826 18.412 19.000 0.398 0.000 0.818 195 A HN 0.361 nan 8.150 nan 0.000 0.443 196 L N -0.216 121.103 121.223 0.161 0.000 2.012 196 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 196 L C 2.523 179.607 176.870 0.357 0.000 1.073 196 L CA 2.030 57.030 54.840 0.266 0.000 0.748 196 L CB -0.545 41.636 42.059 0.203 0.000 0.891 196 L HN 0.348 nan 8.230 nan 0.000 0.431 197 R N -1.056 119.599 120.500 0.258 0.000 2.075 197 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 197 R C 2.180 178.558 176.300 0.130 0.000 1.126 197 R CA 1.134 57.398 56.100 0.273 0.000 0.963 197 R CB -0.897 29.500 30.300 0.161 0.000 0.858 197 R HN 0.572 nan 8.270 nan 0.000 0.435 198 G N 0.230 109.024 108.800 -0.010 0.000 2.421 198 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 198 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 198 G C 1.228 175.992 174.900 -0.228 0.000 1.171 198 G CA 0.526 45.515 45.100 -0.185 0.000 0.775 198 G HN 0.212 nan 8.290 nan 0.000 0.543 199 F N -0.808 119.149 119.950 0.011 0.000 2.325 199 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 199 F C 2.320 178.129 175.800 0.015 0.000 1.090 199 F CA 0.752 58.736 58.000 -0.026 0.000 1.392 199 F CB -0.182 38.947 39.000 0.215 0.000 1.053 199 F HN 0.198 nan 8.300 nan 0.000 0.521 200 Y N 1.428 121.769 120.300 0.068 0.000 2.145 200 Y HA -0.284 4.265 4.550 -0.000 0.000 0.286 200 Y C 2.318 178.103 175.900 -0.191 0.000 1.145 200 Y CA 1.766 59.770 58.100 -0.161 0.000 1.148 200 Y CB -0.726 37.307 38.460 -0.711 0.000 0.981 200 Y HN 0.066 nan 8.280 nan 0.000 0.507 201 Q N -0.826 118.793 119.800 -0.302 0.000 2.167 201 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 201 Q C 2.587 178.382 176.000 -0.343 0.000 0.970 201 Q CA 1.523 57.112 55.803 -0.357 0.000 0.855 201 Q CB -0.272 28.366 28.738 -0.167 0.000 0.911 201 Q HN 0.475 nan 8.270 nan 0.000 0.438 202 S N -0.131 115.352 115.700 -0.363 0.000 2.355 202 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 202 S C 1.512 175.809 174.600 -0.506 0.000 1.031 202 S CA 1.045 58.957 58.200 -0.480 0.000 0.993 202 S CB -0.135 62.659 63.200 -0.676 0.000 0.859 202 S HN 0.391 nan 8.310 nan 0.000 0.453 203 F N 1.380 121.241 119.950 -0.148 0.000 2.569 203 F HA 0.319 4.846 4.527 -0.000 0.000 0.295 203 F C 1.419 177.002 175.800 -0.361 0.000 1.115 203 F CA -0.029 57.808 58.000 -0.272 0.000 1.450 203 F CB -0.030 38.761 39.000 -0.349 0.000 1.107 203 F HN 0.104 nan 8.300 nan 0.000 0.563 204 K N 0.000 120.219 120.400 -0.302 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.073 56.287 -0.357 0.000 0.838 204 K CB 0.000 32.122 32.500 -0.630 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543