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 1ut4_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMGIQET DPXXXXXLPP GFRFYPTDEE LMVQYLCRKA AGYDFSLQLI DATA SEQUENCE AEIDLYKFDP WVLPNKALFG EKEWYFFSPR DRXXXXXXXP NRVAGSGYWK DATA SEQUENCE ATGTDKIIST EGQRVGIKKA LVFYIGKAPK GTKTNWIMHE YRLIEPSXXX DATA SEQUENCE XXXXXDDWVL CRIYKKQ 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -3 G C 0.000 174.927 174.900 0.045 0.000 0.946 -3 G CA 0.000 45.118 45.100 0.030 0.000 0.502 -2 S N 1.413 117.137 115.700 0.041 0.000 2.550 -2 S HA 0.183 4.654 4.470 0.002 0.000 0.285 -2 S C 0.776 175.428 174.600 0.086 0.000 1.326 -2 S CA 0.219 58.453 58.200 0.056 0.000 1.037 -2 S CB 0.543 63.762 63.200 0.032 0.000 0.838 -2 S HN 1.114 nan 8.310 nan 0.000 0.519 2 G N 2.390 110.869 108.800 -0.536 0.000 2.552 2 G HA2 0.935 4.896 3.960 0.002 0.000 0.318 2 G HA3 0.935 4.896 3.960 0.002 0.000 0.318 2 G C -0.964 173.883 174.900 -0.088 0.000 1.240 2 G CA -0.593 44.358 45.100 -0.249 0.000 1.002 2 G HN 0.577 nan 8.290 nan 0.000 0.493 3 I N -0.470 120.092 120.570 -0.014 0.000 2.466 3 I HA 0.237 4.408 4.170 0.002 0.000 0.289 3 I C -0.244 175.879 176.117 0.009 0.000 1.026 3 I CA -0.376 60.922 61.300 -0.003 0.000 1.078 3 I CB 2.555 40.562 38.000 0.011 0.000 1.249 3 I HN 0.376 nan 8.210 nan 0.000 0.429 4 Q N 5.069 124.872 119.800 0.005 0.000 2.441 4 Q HA 0.174 4.515 4.340 0.002 0.000 0.234 4 Q C 0.623 176.631 176.000 0.013 0.000 1.078 4 Q CA -0.129 55.680 55.803 0.010 0.000 0.907 4 Q CB 0.828 29.569 28.738 0.005 0.000 1.269 4 Q HN 0.611 nan 8.270 nan 0.000 0.502 5 E N 1.125 121.335 120.200 0.017 0.000 2.048 5 E HA -0.185 4.166 4.350 0.002 0.000 0.202 5 E C 0.000 176.610 176.600 0.016 0.000 1.021 5 E CA 1.844 58.254 56.400 0.017 0.000 0.825 5 E CB 0.215 29.925 29.700 0.017 0.000 0.756 5 E HN 0.578 nan 8.360 nan 0.000 0.454 6 T N 0.010 114.573 114.554 0.015 0.000 2.916 6 T HA 0.342 4.693 4.350 0.002 0.000 0.292 6 T C -1.073 173.634 174.700 0.012 0.000 1.064 6 T CA -1.085 61.023 62.100 0.013 0.000 1.011 6 T CB 1.690 70.566 68.868 0.013 0.000 1.152 6 T HN 0.091 nan 8.240 nan 0.000 0.510 7 D N 0.670 121.077 120.400 0.010 0.000 2.593 7 D HA 0.468 5.109 4.640 0.002 0.000 0.251 7 D C -2.250 174.053 176.300 0.006 0.000 1.140 7 D CA -1.293 52.712 54.000 0.008 0.000 0.855 7 D CB 0.827 41.631 40.800 0.008 0.000 1.267 7 D HN 0.260 nan 8.370 nan 0.000 0.532 15 P HA 0.340 nan 4.420 nan 0.000 0.270 15 P C -2.552 174.890 177.300 0.236 0.000 1.223 15 P CA -0.959 62.232 63.100 0.153 0.000 0.785 15 P CB -0.220 31.619 31.700 0.230 0.000 0.923 16 P HA 0.163 nan 4.420 nan 0.000 0.266 16 P C 0.908 178.248 177.300 0.068 0.000 1.195 16 P CA 0.930 64.090 63.100 0.101 0.000 0.768 16 P CB 0.256 31.989 31.700 0.055 0.000 0.838 17 G N 0.872 109.681 108.800 0.015 0.000 2.234 17 G HA2 -0.236 3.725 3.960 0.002 0.000 0.235 17 G HA3 -0.236 3.725 3.960 0.002 0.000 0.235 17 G C -0.068 174.728 174.900 -0.174 0.000 0.997 17 G CA -0.595 44.442 45.100 -0.106 0.000 0.623 17 G HN 0.403 nan 8.290 nan 0.000 0.514 18 F N 2.184 122.144 119.950 0.017 0.000 2.438 18 F HA 0.728 5.257 4.527 0.002 0.000 0.356 18 F C 1.185 176.989 175.800 0.006 0.000 1.099 18 F CA 0.028 58.036 58.000 0.014 0.000 1.185 18 F CB 0.925 39.920 39.000 -0.008 0.000 1.115 18 F HN 0.055 nan 8.300 nan 0.000 0.526 19 R N 1.968 122.572 120.500 0.174 0.000 2.836 19 R HA 0.409 4.750 4.340 0.002 0.000 0.269 19 R C -1.689 174.594 176.300 -0.030 0.000 1.010 19 R CA -1.137 54.990 56.100 0.045 0.000 0.930 19 R CB 1.835 32.150 30.300 0.026 0.000 1.218 19 R HN 0.392 nan 8.270 nan 0.000 0.473 20 F N 2.175 121.872 119.950 -0.421 0.000 2.375 20 F HA 0.319 4.848 4.527 0.002 0.000 0.362 20 F C -1.043 174.378 175.800 -0.631 0.000 1.129 20 F CA -0.557 57.200 58.000 -0.406 0.000 1.154 20 F CB 0.253 39.096 39.000 -0.262 0.000 1.205 20 F HN 0.362 nan 8.300 nan 0.000 0.513 21 Y N 6.316 126.432 120.300 -0.307 0.000 2.584 21 Y HA 0.321 4.872 4.550 0.002 0.000 0.358 21 Y C -2.110 173.554 175.900 -0.392 0.000 1.028 21 Y CA -2.539 55.384 58.100 -0.295 0.000 1.148 21 Y CB -0.152 38.228 38.460 -0.133 0.000 1.126 21 Y HN 0.419 nan 8.280 nan 0.000 0.658 22 P HA 0.208 nan 4.420 nan 0.000 0.278 22 P C 0.139 177.318 177.300 -0.202 0.000 1.238 22 P CA -0.240 62.574 63.100 -0.476 0.000 0.794 22 P CB 1.517 32.711 31.700 -0.843 0.000 0.955 23 T N -1.385 113.106 114.554 -0.105 0.000 2.828 23 T HA 0.093 4.444 4.350 0.002 0.000 0.290 23 T C 0.901 175.595 174.700 -0.010 0.000 1.019 23 T CA -0.401 61.684 62.100 -0.025 0.000 1.031 23 T CB 0.367 69.234 68.868 -0.002 0.000 1.001 23 T HN 0.223 nan 8.240 nan 0.000 0.531 24 D N -0.031 120.412 120.400 0.071 0.000 2.182 24 D HA -0.113 4.529 4.640 0.002 0.000 0.201 24 D C 1.844 178.202 176.300 0.097 0.000 0.986 24 D CA 1.374 55.464 54.000 0.149 0.000 0.847 24 D CB -0.174 40.786 40.800 0.267 0.000 0.942 24 D HN 0.899 nan 8.370 nan 0.000 0.467 25 E N 0.660 120.904 120.200 0.073 0.000 2.107 25 E HA -0.157 4.195 4.350 0.002 0.000 0.191 25 E C 1.645 178.279 176.600 0.056 0.000 0.982 25 E CA 0.771 57.211 56.400 0.067 0.000 0.809 25 E CB 0.151 29.881 29.700 0.051 0.000 0.756 25 E HN 0.278 nan 8.360 nan 0.000 0.459 26 E N 0.467 120.690 120.200 0.037 0.000 2.106 26 E HA -0.155 4.196 4.350 0.002 0.000 0.192 26 E C 2.256 178.945 176.600 0.150 0.000 0.984 26 E CA 0.870 57.310 56.400 0.067 0.000 0.806 26 E CB -0.010 29.716 29.700 0.042 0.000 0.750 26 E HN 0.318 nan 8.360 nan 0.000 0.458 27 L N 0.297 121.546 121.223 0.044 0.000 2.046 27 L HA -0.214 4.127 4.340 0.002 0.000 0.208 27 L C 2.527 179.472 176.870 0.126 0.000 1.077 27 L CA 0.771 55.621 54.840 0.015 0.000 0.747 27 L CB -0.295 41.527 42.059 -0.395 0.000 0.896 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 M N -1.014 118.647 119.600 0.102 0.000 2.077 28 M HA -0.135 4.346 4.480 0.002 0.000 0.261 28 M C 2.319 178.715 176.300 0.162 0.000 1.070 28 M CA 1.563 56.963 55.300 0.166 0.000 1.125 28 M CB -0.934 31.767 32.600 0.167 0.000 1.339 28 M HN 0.081 nan 8.290 nan 0.000 0.409 29 V N -0.037 119.944 119.914 0.113 0.000 2.346 29 V HA -0.159 3.962 4.120 0.002 0.000 0.244 29 V C 2.413 178.523 176.094 0.027 0.000 1.037 29 V CA 1.227 63.566 62.300 0.065 0.000 1.029 29 V CB -0.560 31.280 31.823 0.030 0.000 0.663 29 V HN 0.436 nan 8.190 nan 0.000 0.454 30 Q N -1.676 118.134 119.800 0.017 0.000 2.354 30 Q HA 0.031 4.372 4.340 0.002 0.000 0.203 30 Q C 1.722 177.564 176.000 -0.264 0.000 0.933 30 Q CA 1.195 56.907 55.803 -0.152 0.000 0.901 30 Q CB 0.133 28.752 28.738 -0.199 0.000 1.007 30 Q HN 0.722 nan 8.270 nan 0.000 0.495 31 Y N -0.809 119.639 120.300 0.248 0.000 2.488 31 Y HA -0.003 4.548 4.550 0.002 0.000 0.262 31 Y C 1.937 178.127 175.900 0.484 0.000 1.108 31 Y CA -0.120 58.230 58.100 0.417 0.000 1.299 31 Y CB -0.520 38.089 38.460 0.249 0.000 1.231 31 Y HN -0.054 nan 8.280 nan 0.000 0.507 32 L N 0.030 121.580 121.223 0.545 0.000 1.994 32 L HA -0.194 4.147 4.340 0.002 0.000 0.208 32 L C 2.169 179.229 176.870 0.317 0.000 1.071 32 L CA 1.715 56.845 54.840 0.482 0.000 0.745 32 L CB -0.987 41.325 42.059 0.421 0.000 0.892 32 L HN 0.445 nan 8.230 nan 0.000 0.431 33 C N -0.438 119.006 119.300 0.240 0.000 2.413 33 C HA -0.154 4.307 4.460 0.002 0.000 0.276 33 C C 2.775 177.862 174.990 0.162 0.000 1.248 33 C CA 0.703 59.824 59.018 0.172 0.000 1.742 33 C CB -1.109 26.700 27.740 0.115 0.000 2.017 33 C HN 0.476 nan 8.230 nan 0.000 0.481 34 R N 0.990 121.568 120.500 0.130 0.000 2.081 34 R HA -0.153 4.188 4.340 0.002 0.000 0.235 34 R C 2.252 178.670 176.300 0.197 0.000 1.131 34 R CA 1.390 57.525 56.100 0.059 0.000 0.960 34 R CB -0.425 29.742 30.300 -0.223 0.000 0.856 34 R HN 0.595 nan 8.270 nan 0.000 0.436 35 K N 0.705 121.288 120.400 0.305 0.000 2.097 35 K HA -0.065 4.256 4.320 0.002 0.000 0.205 35 K C 2.031 178.730 176.600 0.165 0.000 1.050 35 K CA 1.240 57.671 56.287 0.241 0.000 0.938 35 K CB -0.041 32.413 32.500 -0.076 0.000 0.718 35 K HN 0.122 nan 8.250 nan 0.000 0.442 36 A N 0.903 123.835 122.820 0.187 0.000 1.930 36 A HA -0.019 4.302 4.320 0.002 0.000 0.217 36 A C 2.199 179.867 177.584 0.139 0.000 1.175 36 A CA 1.571 53.718 52.037 0.183 0.000 0.627 36 A CB -0.653 18.456 19.000 0.182 0.000 0.815 36 A HN 0.442 nan 8.150 nan 0.000 0.443 37 A N -1.556 121.358 122.820 0.158 0.000 2.239 37 A HA 0.374 4.695 4.320 0.002 0.000 0.209 37 A C 1.824 179.395 177.584 -0.020 0.000 1.171 37 A CA 1.262 53.374 52.037 0.126 0.000 0.768 37 A CB -1.122 18.064 19.000 0.309 0.000 0.790 37 A HN 1.902 nan 8.150 nan 0.000 0.478 38 G N -2.403 106.409 108.800 0.019 0.000 2.143 38 G HA2 -0.308 3.653 3.960 0.002 0.000 0.248 38 G HA3 -0.308 3.653 3.960 0.002 0.000 0.248 38 G C -0.012 174.796 174.900 -0.153 0.000 0.991 38 G CA 0.327 45.395 45.100 -0.053 0.000 0.689 38 G HN 0.455 nan 8.290 nan 0.000 0.522 39 Y N 0.740 120.991 120.300 -0.081 0.000 2.397 39 Y HA 0.403 4.954 4.550 0.002 0.000 0.335 39 Y C 1.096 176.867 175.900 -0.216 0.000 1.213 39 Y CA 0.123 58.110 58.100 -0.188 0.000 1.391 39 Y CB 0.598 38.865 38.460 -0.321 0.000 1.293 39 Y HN 0.206 nan 8.280 nan 0.000 0.557 40 D N 1.305 121.690 120.400 -0.025 0.000 2.362 40 D HA 0.202 4.843 4.640 0.002 0.000 0.242 40 D C -1.331 174.864 176.300 -0.174 0.000 1.132 40 D CA 0.097 54.095 54.000 -0.003 0.000 0.907 40 D CB 0.362 41.171 40.800 0.016 0.000 1.195 40 D HN 0.204 nan 8.370 nan 0.000 0.429 41 F N 0.795 120.761 119.950 0.027 0.000 2.508 41 F HA 0.250 4.778 4.527 0.002 0.000 0.325 41 F C 1.766 177.564 175.800 -0.003 0.000 1.090 41 F CA -0.719 57.285 58.000 0.006 0.000 0.945 41 F CB 1.783 40.796 39.000 0.020 0.000 1.156 41 F HN 0.248 nan 8.300 nan 0.000 0.463 42 S N 1.403 117.187 115.700 0.140 0.000 2.368 42 S HA -0.108 4.364 4.470 0.002 0.000 0.226 42 S C 0.360 175.004 174.600 0.072 0.000 1.044 42 S CA 1.400 59.643 58.200 0.071 0.000 1.062 42 S CB -0.223 62.995 63.200 0.031 0.000 0.931 42 S HN 0.350 nan 8.310 nan 0.000 0.440 43 L N -0.109 121.166 121.223 0.088 0.000 2.371 43 L HA 0.482 4.823 4.340 0.002 0.000 0.262 43 L C -0.223 176.672 176.870 0.042 0.000 1.006 43 L CA -0.714 54.153 54.840 0.043 0.000 0.818 43 L CB 1.567 43.621 42.059 -0.008 0.000 1.354 43 L HN -0.081 nan 8.230 nan 0.000 0.415 44 Q N 1.156 120.963 119.800 0.011 0.000 2.307 44 Q HA 0.291 4.632 4.340 0.002 0.000 0.261 44 Q C -0.096 175.879 176.000 -0.042 0.000 1.051 44 Q CA 0.025 55.811 55.803 -0.028 0.000 0.911 44 Q CB 0.854 29.584 28.738 -0.014 0.000 1.227 44 Q HN 0.617 nan 8.270 nan 0.000 0.418 45 L N 3.851 125.027 121.223 -0.079 0.000 2.433 45 L HA 0.258 4.599 4.340 0.002 0.000 0.200 45 L C 0.449 177.328 176.870 0.015 0.000 1.059 45 L CA 0.196 54.999 54.840 -0.062 0.000 0.835 45 L CB 0.378 42.279 42.059 -0.264 0.000 1.076 45 L HN 0.557 nan 8.230 nan 0.000 0.481 46 I N 1.185 121.680 120.570 -0.126 0.000 2.306 46 I HA 0.365 4.536 4.170 0.002 0.000 0.288 46 I C 0.144 176.203 176.117 -0.097 0.000 1.036 46 I CA -0.485 60.667 61.300 -0.245 0.000 1.221 46 I CB 1.186 38.869 38.000 -0.528 0.000 1.385 46 I HN 0.022 nan 8.210 nan 0.000 0.472 47 A N 6.153 128.931 122.820 -0.070 0.000 2.304 47 A HA 0.399 4.720 4.320 0.002 0.000 0.271 47 A C 0.091 177.754 177.584 0.132 0.000 1.091 47 A CA -0.462 51.600 52.037 0.043 0.000 0.812 47 A CB 0.431 19.468 19.000 0.062 0.000 1.056 47 A HN 0.722 nan 8.150 nan 0.000 0.489 48 E N -0.110 120.129 120.200 0.066 0.000 2.313 48 E HA 0.540 4.891 4.350 0.002 0.000 0.276 48 E C -0.864 175.844 176.600 0.180 0.000 1.031 48 E CA 0.112 56.533 56.400 0.035 0.000 0.857 48 E CB 1.330 30.951 29.700 -0.133 0.000 1.040 48 E HN 0.525 nan 8.360 nan 0.000 0.408 49 I N 1.419 122.150 120.570 0.269 0.000 2.908 49 I HA 0.104 4.275 4.170 0.002 0.000 0.300 49 I C -1.732 174.553 176.117 0.281 0.000 1.385 49 I CA -0.736 60.698 61.300 0.224 0.000 1.004 49 I CB 2.359 40.386 38.000 0.046 0.000 1.309 49 I HN 0.392 nan 8.210 nan 0.000 0.449 50 D N 5.705 126.269 120.400 0.273 0.000 2.393 50 D HA 0.154 4.795 4.640 0.002 0.000 0.232 50 D C 0.685 177.122 176.300 0.228 0.000 1.192 50 D CA -0.106 54.039 54.000 0.242 0.000 0.882 50 D CB 1.177 42.074 40.800 0.162 0.000 1.038 50 D HN 0.486 nan 8.370 nan 0.000 0.499 51 L N 4.389 125.704 121.223 0.152 0.000 2.191 51 L HA -0.131 4.211 4.340 0.002 0.000 0.212 51 L C 1.134 177.955 176.870 -0.081 0.000 1.103 51 L CA 1.500 56.312 54.840 -0.047 0.000 0.769 51 L CB -0.454 41.456 42.059 -0.249 0.000 0.908 51 L HN 0.506 nan 8.230 nan 0.000 0.438 52 Y N -1.032 119.313 120.300 0.076 0.000 2.529 52 Y HA 0.037 4.588 4.550 0.002 0.000 0.290 52 Y C 1.849 177.710 175.900 -0.065 0.000 1.177 52 Y CA 0.202 58.351 58.100 0.082 0.000 1.305 52 Y CB -0.203 38.315 38.460 0.098 0.000 1.047 52 Y HN 0.066 nan 8.280 nan 0.000 0.522 53 K N -0.202 120.090 120.400 -0.179 0.000 2.426 53 K HA 0.124 4.445 4.320 0.002 0.000 0.193 53 K C -0.674 175.434 176.600 -0.820 0.000 1.028 53 K CA 0.445 56.390 56.287 -0.570 0.000 1.047 53 K CB 0.161 32.115 32.500 -0.910 0.000 0.821 53 K HN 0.157 nan 8.250 nan 0.000 0.513 54 F N 0.790 120.624 119.950 -0.194 0.000 2.593 54 F HA 0.267 4.795 4.527 0.002 0.000 0.320 54 F C 0.328 175.807 175.800 -0.536 0.000 1.060 54 F CA -1.403 56.385 58.000 -0.353 0.000 0.940 54 F CB 1.013 39.765 39.000 -0.414 0.000 1.268 54 F HN -0.215 nan 8.300 nan 0.000 0.475 55 D N 3.413 123.465 120.400 -0.580 0.000 2.350 55 D HA 0.135 4.776 4.640 0.002 0.000 0.249 55 D C -1.616 173.844 176.300 -1.399 0.000 1.119 55 D CA -1.094 52.127 54.000 -1.299 0.000 0.886 55 D CB 1.424 41.065 40.800 -1.931 0.000 1.195 55 D HN 0.159 nan 8.370 nan 0.000 0.437 56 P HA -0.150 nan 4.420 nan 0.000 0.218 56 P C 1.318 177.692 177.300 -1.544 0.000 1.146 56 P CA 1.169 63.483 63.100 -1.310 0.000 0.813 56 P CB -0.147 30.761 31.700 -1.320 0.000 0.778 57 W N 0.557 121.040 121.300 -1.362 0.000 2.699 57 W HA 0.066 4.727 4.660 0.002 0.000 0.249 57 W C 1.448 177.622 176.519 -0.574 0.000 1.280 57 W CA 0.676 57.425 57.345 -0.992 0.000 1.345 57 W CB -1.821 27.377 29.460 -0.436 0.000 1.128 57 W HN -0.152 nan 8.180 nan 0.000 0.642 58 V N -0.787 118.722 119.914 -0.675 0.000 3.406 58 V HA 0.038 4.159 4.120 0.002 0.000 0.263 58 V C 1.895 177.662 176.094 -0.546 0.000 1.172 58 V CA 0.654 62.673 62.300 -0.469 0.000 1.140 58 V CB -0.699 30.875 31.823 -0.414 0.000 0.784 58 V HN 0.355 nan 8.190 nan 0.000 0.467 59 L N 0.130 120.962 121.223 -0.652 0.000 2.083 59 L HA -0.027 4.314 4.340 0.002 0.000 0.209 59 L C 0.191 176.779 176.870 -0.471 0.000 1.083 59 L CA 1.727 56.209 54.840 -0.597 0.000 0.752 59 L CB -1.859 39.859 42.059 -0.569 0.000 0.899 59 L HN 0.351 nan 8.230 nan 0.000 0.433 60 P HA -0.165 nan 4.420 nan 0.000 0.217 60 P C 0.932 177.921 177.300 -0.518 0.000 1.148 60 P CA 1.307 63.702 63.100 -1.176 0.000 0.834 60 P CB -0.126 30.823 31.700 -1.251 0.000 0.783 61 N N -0.652 117.834 118.700 -0.357 0.000 2.396 61 N HA -0.074 4.667 4.740 0.002 0.000 0.180 61 N C 1.269 176.676 175.510 -0.172 0.000 1.028 61 N CA 0.946 53.868 53.050 -0.212 0.000 0.893 61 N CB -0.249 38.126 38.487 -0.188 0.000 0.967 61 N HN 0.353 nan 8.380 nan 0.000 0.440 62 K N 0.371 120.650 120.400 -0.202 0.000 2.361 62 K HA 0.224 4.545 4.320 0.002 0.000 0.196 62 K C 0.624 177.245 176.600 0.035 0.000 1.039 62 K CA -0.048 56.165 56.287 -0.124 0.000 1.001 62 K CB 0.518 32.847 32.500 -0.285 0.000 0.795 62 K HN 0.004 nan 8.250 nan 0.000 0.495 63 A N 1.584 124.423 122.820 0.033 0.000 2.388 63 A HA 0.247 4.568 4.320 0.002 0.000 0.257 63 A C 1.094 178.625 177.584 -0.089 0.000 1.095 63 A CA -0.382 51.601 52.037 -0.090 0.000 0.791 63 A CB 0.198 19.089 19.000 -0.183 0.000 1.029 63 A HN 0.197 nan 8.150 nan 0.000 0.489 64 L N 1.205 122.361 121.223 -0.113 0.000 2.465 64 L HA 0.142 4.483 4.340 0.002 0.000 0.224 64 L C 0.153 177.110 176.870 0.145 0.000 1.145 64 L CA 0.628 55.484 54.840 0.027 0.000 0.834 64 L CB -1.020 41.084 42.059 0.075 0.000 0.944 64 L HN 0.808 nan 8.230 nan 0.000 0.451 65 F N -2.305 117.614 119.950 -0.052 0.000 2.741 65 F HA 0.747 5.275 4.527 0.002 0.000 0.311 65 F C -0.392 175.409 175.800 0.001 0.000 1.149 65 F CA -0.828 57.145 58.000 -0.046 0.000 0.930 65 F CB 0.763 39.664 39.000 -0.165 0.000 1.312 65 F HN -0.151 nan 8.300 nan 0.000 0.450 66 G N 1.372 110.208 108.800 0.060 0.000 2.764 66 G HA2 0.134 4.095 3.960 0.002 0.000 0.678 66 G HA3 0.134 4.095 3.960 0.002 0.000 0.678 66 G C -0.848 173.998 174.900 -0.090 0.000 1.341 66 G CA -0.244 44.729 45.100 -0.212 0.000 0.836 66 G HN 1.007 nan 8.290 nan 0.000 0.632 67 E N 0.168 120.263 120.200 -0.174 0.000 2.206 67 E HA 0.138 4.489 4.350 0.002 0.000 0.195 67 E C 1.857 178.364 176.600 -0.155 0.000 0.935 67 E CA 0.782 57.167 56.400 -0.025 0.000 0.875 67 E CB 0.324 30.028 29.700 0.007 0.000 0.841 67 E HN 0.493 nan 8.360 nan 0.000 0.477 68 K N -0.046 120.048 120.400 -0.510 0.000 2.529 68 K HA 0.220 4.541 4.320 0.002 0.000 0.215 68 K C -0.239 175.728 176.600 -1.056 0.000 1.286 68 K CA 0.164 56.101 56.287 -0.583 0.000 0.997 68 K CB 1.347 33.727 32.500 -0.200 0.000 1.063 68 K HN -0.033 nan 8.250 nan 0.000 0.590 69 E N 0.390 119.825 120.200 -1.275 0.000 2.317 69 E HA 0.346 4.697 4.350 0.002 0.000 0.270 69 E C -1.172 174.679 176.600 -1.249 0.000 0.885 69 E CA -0.783 55.028 56.400 -0.982 0.000 0.760 69 E CB 2.006 31.431 29.700 -0.458 0.000 1.227 69 E HN -0.020 nan 8.360 nan 0.000 0.434 70 W N 1.345 122.457 121.300 -0.314 0.000 2.915 70 W HA 0.391 5.052 4.660 0.002 0.000 0.337 70 W C -0.990 175.021 176.519 -0.847 0.000 1.102 70 W CA -0.726 56.314 57.345 -0.509 0.000 1.224 70 W CB 1.273 30.551 29.460 -0.304 0.000 1.416 70 W HN 0.542 nan 8.180 nan 0.000 0.503 71 Y N 1.136 120.979 120.300 -0.761 0.000 2.429 71 Y HA 0.625 5.176 4.550 0.002 0.000 0.342 71 Y C -0.426 174.771 175.900 -1.172 0.000 1.004 71 Y CA -0.959 56.729 58.100 -0.687 0.000 1.075 71 Y CB 1.731 39.900 38.460 -0.485 0.000 1.214 71 Y HN 0.102 nan 8.280 nan 0.000 0.455 72 F N 0.863 120.733 119.950 -0.133 0.000 2.643 72 F HA 0.583 5.111 4.527 0.002 0.000 0.314 72 F C -1.376 174.284 175.800 -0.234 0.000 1.096 72 F CA -1.301 56.599 58.000 -0.167 0.000 0.953 72 F CB 1.373 40.339 39.000 -0.057 0.000 1.345 72 F HN 0.143 nan 8.300 nan 0.000 0.468 73 F N 0.966 121.028 119.950 0.187 0.000 2.427 73 F HA 0.621 5.150 4.527 0.002 0.000 0.346 73 F C 0.231 176.228 175.800 0.329 0.000 1.120 73 F CA -0.599 57.484 58.000 0.139 0.000 1.033 73 F CB 1.885 40.706 39.000 -0.297 0.000 1.126 73 F HN 0.274 nan 8.300 nan 0.000 0.462 74 S N 3.743 119.873 115.700 0.717 0.000 2.542 74 S HA 0.650 5.121 4.470 0.002 0.000 0.293 74 S C -2.864 172.105 174.600 0.616 0.000 1.089 74 S CA -1.973 56.609 58.200 0.636 0.000 0.961 74 S CB 1.655 65.096 63.200 0.402 0.000 1.062 74 S HN 0.160 nan 8.310 nan 0.000 0.483 75 P HA 0.152 nan 4.420 nan 0.000 0.265 75 P C -0.825 176.478 177.300 0.006 0.000 1.193 75 P CA -0.104 62.940 63.100 -0.095 0.000 0.765 75 P CB 0.246 31.864 31.700 -0.135 0.000 0.823 76 R N 2.642 123.107 120.500 -0.059 0.000 2.537 76 R HA 0.085 4.426 4.340 0.002 0.000 0.280 76 R C -0.097 176.178 176.300 -0.042 0.000 1.058 76 R CA -0.066 56.036 56.100 0.003 0.000 1.057 76 R CB -0.005 30.300 30.300 0.009 0.000 0.973 76 R HN 0.407 nan 8.270 nan 0.000 0.438 77 D N 2.395 122.776 120.400 -0.032 0.000 2.317 77 D HA 0.113 4.754 4.640 0.002 0.000 0.252 77 D C -0.477 175.795 176.300 -0.048 0.000 1.174 77 D CA -0.163 53.798 54.000 -0.065 0.000 0.866 77 D CB 0.609 41.349 40.800 -0.099 0.000 1.127 77 D HN 0.264 nan 8.370 nan 0.000 0.467 87 N N 0.758 119.518 118.700 0.100 0.000 2.689 87 N HA -0.201 4.540 4.740 0.002 0.000 0.263 87 N C 0.290 175.893 175.510 0.155 0.000 0.987 87 N CA 0.878 54.015 53.050 0.144 0.000 0.782 87 N CB -0.694 37.706 38.487 -0.144 0.000 0.903 87 N HN 0.506 nan 8.380 nan 0.000 0.547 88 R N 0.288 120.939 120.500 0.250 0.000 2.489 88 R HA 0.209 4.551 4.340 0.002 0.000 0.287 88 R C 0.063 176.591 176.300 0.381 0.000 1.053 88 R CA -0.336 55.898 56.100 0.224 0.000 1.036 88 R CB 0.625 30.988 30.300 0.105 0.000 0.966 88 R HN 0.020 nan 8.270 nan 0.000 0.432 89 V N 3.452 123.519 119.914 0.256 0.000 2.655 89 V HA 0.282 4.403 4.120 0.002 0.000 0.300 89 V C 0.250 176.575 176.094 0.386 0.000 1.044 89 V CA 0.390 62.852 62.300 0.271 0.000 1.095 89 V CB 1.130 33.036 31.823 0.138 0.000 0.952 89 V HN 0.910 nan 8.190 nan 0.000 0.485 90 A N 3.997 127.029 122.820 0.353 0.000 2.429 90 A HA 0.758 5.079 4.320 0.002 0.000 0.289 90 A C 0.459 178.142 177.584 0.164 0.000 1.043 90 A CA 0.168 52.374 52.037 0.282 0.000 0.722 90 A CB 1.127 20.336 19.000 0.347 0.000 1.243 90 A HN 1.880 nan 8.150 nan 0.000 0.415 91 G N 2.036 110.849 108.800 0.021 0.000 2.622 91 G HA2 -0.231 3.731 3.960 0.002 0.000 0.307 91 G HA3 -0.231 3.731 3.960 0.002 0.000 0.307 91 G C 1.348 176.280 174.900 0.053 0.000 1.226 91 G CA 1.371 46.449 45.100 -0.036 0.000 0.997 91 G HN 2.272 nan 8.290 nan 0.000 0.551 92 S N 0.872 116.631 115.700 0.098 0.000 2.671 92 S HA 0.565 5.036 4.470 0.002 0.000 0.220 92 S C 0.969 175.650 174.600 0.134 0.000 0.951 92 S CA 0.903 59.184 58.200 0.134 0.000 0.932 92 S CB 0.167 63.480 63.200 0.189 0.000 0.777 92 S HN 2.127 nan 8.310 nan 0.000 0.508 93 G N 0.272 109.142 108.800 0.116 0.000 2.871 93 G HA2 0.638 4.599 3.960 0.002 0.000 0.282 93 G HA3 0.638 4.599 3.960 0.002 0.000 0.282 93 G C -1.657 173.139 174.900 -0.174 0.000 1.212 93 G CA -0.695 44.238 45.100 -0.278 0.000 0.812 93 G HN 0.659 nan 8.290 nan 0.000 0.547 94 Y N -3.116 116.781 120.300 -0.672 0.000 2.558 94 Y HA 0.676 5.227 4.550 0.002 0.000 0.333 94 Y C -2.033 173.740 175.900 -0.212 0.000 1.125 94 Y CA -2.427 55.536 58.100 -0.229 0.000 1.039 94 Y CB 0.881 39.287 38.460 -0.090 0.000 1.331 94 Y HN 0.549 nan 8.280 nan 0.000 0.456 95 W N 3.109 124.601 121.300 0.319 0.000 2.361 95 W HA 0.622 5.283 4.660 0.002 0.000 0.309 95 W C -0.192 176.517 176.519 0.316 0.000 1.122 95 W CA -0.596 56.940 57.345 0.318 0.000 1.208 95 W CB 1.799 31.480 29.460 0.368 0.000 1.246 95 W HN 0.503 nan 8.180 nan 0.000 0.490 96 K N 2.842 123.559 120.400 0.528 0.000 2.274 96 K HA 0.689 5.010 4.320 0.002 0.000 0.262 96 K C -0.093 176.708 176.600 0.334 0.000 0.961 96 K CA -0.675 55.837 56.287 0.375 0.000 0.833 96 K CB 1.080 33.744 32.500 0.274 0.000 1.102 96 K HN 0.558 nan 8.250 nan 0.000 0.436 97 A N 2.742 125.708 122.820 0.243 0.000 2.498 97 A HA 0.240 4.562 4.320 0.002 0.000 0.239 97 A C 0.004 177.690 177.584 0.169 0.000 1.068 97 A CA 0.321 52.471 52.037 0.189 0.000 0.766 97 A CB 0.598 19.677 19.000 0.131 0.000 1.003 97 A HN 0.734 nan 8.150 nan 0.000 0.497 98 T N 0.406 115.053 114.554 0.155 0.000 2.864 98 T HA 0.655 5.006 4.350 0.002 0.000 0.299 98 T C 0.365 175.123 174.700 0.097 0.000 1.166 98 T CA 1.192 63.373 62.100 0.136 0.000 1.007 98 T CB 0.835 69.806 68.868 0.172 0.000 1.219 98 T HN 2.693 nan 8.240 nan 0.000 0.506 99 G N 1.747 110.596 108.800 0.081 0.000 2.601 99 G HA2 -0.156 3.806 3.960 0.002 0.000 0.252 99 G HA3 -0.156 3.806 3.960 0.002 0.000 0.252 99 G C -0.344 174.578 174.900 0.037 0.000 1.294 99 G CA 0.057 45.192 45.100 0.057 0.000 0.912 99 G HN 1.090 nan 8.290 nan 0.000 0.574 100 T N 1.731 116.296 114.554 0.019 0.000 2.770 100 T HA 0.521 4.873 4.350 0.002 0.000 0.283 100 T C -0.532 174.161 174.700 -0.012 0.000 0.988 100 T CA -0.329 61.776 62.100 0.009 0.000 0.957 100 T CB 1.291 70.165 68.868 0.010 0.000 0.930 100 T HN 0.553 nan 8.240 nan 0.000 0.443 101 D N 2.939 123.333 120.400 -0.010 0.000 2.458 101 D HA 0.125 4.766 4.640 0.002 0.000 0.243 101 D C 0.260 176.544 176.300 -0.027 0.000 1.146 101 D CA 0.324 54.308 54.000 -0.027 0.000 0.877 101 D CB 0.752 41.546 40.800 -0.010 0.000 1.176 101 D HN 0.336 nan 8.370 nan 0.000 0.461 102 K N 2.470 122.842 120.400 -0.048 0.000 2.164 102 K HA 0.364 4.685 4.320 0.002 0.000 0.258 102 K C -0.608 175.987 176.600 -0.009 0.000 0.951 102 K CA -0.721 55.550 56.287 -0.028 0.000 0.844 102 K CB 1.075 33.549 32.500 -0.042 0.000 1.099 102 K HN 0.295 nan 8.250 nan 0.000 0.435 103 I N 5.215 125.794 120.570 0.014 0.000 2.342 103 I HA 0.189 4.361 4.170 0.002 0.000 0.291 103 I C 0.150 176.297 176.117 0.049 0.000 1.010 103 I CA -0.734 60.586 61.300 0.033 0.000 1.308 103 I CB 1.002 39.022 38.000 0.032 0.000 1.400 103 I HN 0.479 nan 8.210 nan 0.000 0.488 104 I N 5.265 125.880 120.570 0.076 0.000 2.331 104 I HA 0.317 4.488 4.170 0.002 0.000 0.292 104 I C 0.535 176.702 176.117 0.083 0.000 0.998 104 I CA -0.184 61.175 61.300 0.097 0.000 1.267 104 I CB 1.034 39.128 38.000 0.156 0.000 1.386 104 I HN 0.459 nan 8.210 nan 0.000 0.476 105 S N 3.567 119.308 115.700 0.068 0.000 2.566 105 S HA 0.670 5.141 4.470 0.002 0.000 0.298 105 S C -0.097 174.534 174.600 0.053 0.000 1.083 105 S CA -0.534 57.699 58.200 0.056 0.000 0.978 105 S CB 2.372 65.598 63.200 0.043 0.000 1.073 105 S HN 0.695 nan 8.310 nan 0.000 0.491 106 T N 1.339 115.920 114.554 0.046 0.000 2.937 106 T HA 0.350 4.701 4.350 0.002 0.000 0.297 106 T C -1.021 173.696 174.700 0.028 0.000 0.991 106 T CA -0.408 61.714 62.100 0.037 0.000 0.990 106 T CB 0.202 69.094 68.868 0.039 0.000 0.991 106 T HN 0.746 nan 8.240 nan 0.000 0.440 107 E N 2.867 123.080 120.200 0.022 0.000 2.297 107 E HA -0.254 4.097 4.350 0.002 0.000 0.228 107 E C 0.892 177.503 176.600 0.019 0.000 1.213 107 E CA 0.732 57.142 56.400 0.017 0.000 0.712 107 E CB -1.617 28.091 29.700 0.013 0.000 1.202 107 E HN 1.370 nan 8.360 nan 0.000 0.376 108 G N -0.336 108.476 108.800 0.021 0.000 2.155 108 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 108 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 108 G C 0.026 174.940 174.900 0.024 0.000 0.983 108 G CA 0.739 45.852 45.100 0.021 0.000 0.676 108 G HN 0.251 nan 8.290 nan 0.000 0.528 109 Q N -0.162 119.655 119.800 0.028 0.000 2.312 109 Q HA 0.506 4.847 4.340 0.002 0.000 0.263 109 Q C 0.424 176.448 176.000 0.040 0.000 0.995 109 Q CA -0.660 55.162 55.803 0.032 0.000 0.853 109 Q CB 1.235 29.992 28.738 0.032 0.000 1.300 109 Q HN 0.509 nan 8.270 nan 0.000 0.448 110 R N 0.877 121.402 120.500 0.041 0.000 2.347 110 R HA 0.177 4.519 4.340 0.002 0.000 0.304 110 R C 1.067 177.402 176.300 0.059 0.000 1.072 110 R CA -0.023 56.106 56.100 0.049 0.000 0.980 110 R CB 0.506 30.833 30.300 0.044 0.000 0.986 110 R HN 0.498 nan 8.270 nan 0.000 0.448 111 V N -0.373 119.584 119.914 0.073 0.000 3.484 111 V HA 0.436 4.557 4.120 0.002 0.000 0.252 111 V C 0.696 176.856 176.094 0.111 0.000 1.282 111 V CA 0.445 62.797 62.300 0.088 0.000 1.104 111 V CB 0.792 32.671 31.823 0.092 0.000 0.868 111 V HN 0.733 nan 8.190 nan 0.000 0.457 112 G N -0.074 108.797 108.800 0.119 0.000 2.692 112 G HA2 0.736 4.697 3.960 0.002 0.000 0.291 112 G HA3 0.736 4.697 3.960 0.002 0.000 0.291 112 G C -1.760 173.209 174.900 0.116 0.000 1.423 112 G CA -0.788 44.398 45.100 0.145 0.000 0.843 112 G HN 0.161 nan 8.290 nan 0.000 0.486 113 I N 0.563 121.197 120.570 0.106 0.000 2.433 113 I HA 0.415 4.586 4.170 0.002 0.000 0.292 113 I C -0.019 176.092 176.117 -0.011 0.000 1.001 113 I CA -0.776 60.552 61.300 0.048 0.000 1.119 113 I CB 2.326 40.348 38.000 0.038 0.000 1.289 113 I HN 0.299 nan 8.210 nan 0.000 0.438 114 K N 6.870 127.199 120.400 -0.119 0.000 2.213 114 K HA 0.428 4.749 4.320 0.002 0.000 0.270 114 K C -0.903 175.554 176.600 -0.238 0.000 1.002 114 K CA -0.650 55.420 56.287 -0.362 0.000 0.868 114 K CB 1.257 33.441 32.500 -0.527 0.000 1.093 114 K HN 0.554 nan 8.250 nan 0.000 0.454 115 K N 3.027 123.300 120.400 -0.211 0.000 2.345 115 K HA 0.459 4.781 4.320 0.002 0.000 0.255 115 K C -1.392 175.161 176.600 -0.078 0.000 0.934 115 K CA -0.692 55.536 56.287 -0.098 0.000 0.801 115 K CB 1.788 34.276 32.500 -0.020 0.000 1.137 115 K HN 0.647 nan 8.250 nan 0.000 0.424 116 A N 4.335 127.134 122.820 -0.035 0.000 2.327 116 A HA 0.635 4.956 4.320 0.002 0.000 0.283 116 A C -1.084 176.595 177.584 0.158 0.000 1.127 116 A CA -0.570 51.520 52.037 0.087 0.000 0.810 116 A CB 0.212 19.259 19.000 0.078 0.000 1.066 116 A HN 0.605 nan 8.150 nan 0.000 0.492 117 L N 1.258 122.617 121.223 0.227 0.000 2.359 117 L HA 0.705 5.046 4.340 0.002 0.000 0.256 117 L C -0.575 176.591 176.870 0.495 0.000 1.026 117 L CA -0.647 54.392 54.840 0.331 0.000 0.828 117 L CB 2.080 44.331 42.059 0.321 0.000 1.406 117 L HN 0.400 nan 8.230 nan 0.000 0.413 118 V N 0.672 120.932 119.914 0.577 0.000 2.735 118 V HA 0.427 4.548 4.120 0.002 0.000 0.310 118 V C -1.030 175.302 176.094 0.396 0.000 1.061 118 V CA -0.558 62.036 62.300 0.490 0.000 0.913 118 V CB 2.031 34.009 31.823 0.258 0.000 1.005 118 V HN 0.517 nan 8.190 nan 0.000 0.428 119 F N 4.539 124.362 119.950 -0.211 0.000 2.420 119 F HA 0.579 5.107 4.527 0.002 0.000 0.352 119 F C -0.650 174.887 175.800 -0.438 0.000 1.108 119 F CA -0.258 57.336 58.000 -0.677 0.000 1.162 119 F CB 0.488 38.816 39.000 -1.121 0.000 1.118 119 F HN 0.399 nan 8.300 nan 0.000 0.510 120 Y N 6.078 125.680 120.300 -1.163 0.000 2.360 120 Y HA 0.477 5.028 4.550 0.002 0.000 0.337 120 Y C 0.044 175.195 175.900 -1.247 0.000 1.039 120 Y CA -0.906 56.570 58.100 -1.039 0.000 1.109 120 Y CB 1.187 38.895 38.460 -1.254 0.000 1.201 120 Y HN 0.349 nan 8.280 nan 0.000 0.458 121 I N 3.017 123.316 120.570 -0.452 0.000 2.395 121 I HA 0.544 4.715 4.170 0.002 0.000 0.289 121 I C 0.757 176.825 176.117 -0.081 0.000 1.023 121 I CA 0.527 61.708 61.300 -0.199 0.000 1.350 121 I CB 0.577 38.612 38.000 0.059 0.000 1.409 121 I HN 0.869 nan 8.210 nan 0.000 0.507 122 G N 5.657 114.456 108.800 -0.002 0.000 2.337 122 G HA2 -0.115 3.846 3.960 0.002 0.000 0.197 122 G HA3 -0.115 3.846 3.960 0.002 0.000 0.197 122 G C -1.050 173.961 174.900 0.185 0.000 1.238 122 G CA -0.727 44.428 45.100 0.090 0.000 1.119 122 G HN 0.669 nan 8.290 nan 0.000 0.514 123 K N 0.396 120.898 120.400 0.169 0.000 2.323 123 K HA 0.714 5.036 4.320 0.002 0.000 0.259 123 K C 0.452 177.047 176.600 -0.007 0.000 0.947 123 K CA 0.007 56.342 56.287 0.080 0.000 0.819 123 K CB 1.430 33.941 32.500 0.018 0.000 1.109 123 K HN 1.391 nan 8.250 nan 0.000 0.429 124 A N 4.383 126.962 122.820 -0.401 0.000 2.498 124 A HA 0.226 4.547 4.320 0.002 0.000 0.239 124 A C -1.845 175.565 177.584 -0.290 0.000 1.068 124 A CA -0.827 50.794 52.037 -0.694 0.000 0.766 124 A CB -0.203 18.121 19.000 -1.126 0.000 1.003 124 A HN 0.708 nan 8.150 nan 0.000 0.497 125 P HA 0.278 nan 4.420 nan 0.000 0.240 125 P C -0.299 176.981 177.300 -0.034 0.000 1.854 125 P CA 0.033 63.030 63.100 -0.171 0.000 1.081 125 P CB 0.217 31.834 31.700 -0.138 0.000 1.646 126 K N -0.057 120.357 120.400 0.024 0.000 2.537 126 K HA 0.279 4.601 4.320 0.002 0.000 0.206 126 K C 0.944 177.620 176.600 0.126 0.000 1.041 126 K CA -0.205 56.119 56.287 0.061 0.000 1.090 126 K CB 1.326 33.845 32.500 0.032 0.000 0.833 126 K HN 0.197 nan 8.250 nan 0.000 0.493 127 G N 1.160 110.097 108.800 0.229 0.000 2.580 127 G HA2 0.212 4.173 3.960 0.002 0.000 0.278 127 G HA3 0.212 4.173 3.960 0.002 0.000 0.278 127 G C -0.137 174.916 174.900 0.255 0.000 1.212 127 G CA -0.193 45.044 45.100 0.228 0.000 0.939 127 G HN 0.114 nan 8.290 nan 0.000 0.513 128 T N -1.750 112.892 114.554 0.148 0.000 2.797 128 T HA 0.488 4.839 4.350 0.002 0.000 0.279 128 T C -0.069 174.509 174.700 -0.203 0.000 0.991 128 T CA -0.872 61.270 62.100 0.069 0.000 0.979 128 T CB 1.872 70.744 68.868 0.007 0.000 0.943 128 T HN 0.549 nan 8.240 nan 0.000 0.444 129 K N 2.285 122.391 120.400 -0.489 0.000 2.485 129 K HA 0.245 4.566 4.320 0.002 0.000 0.277 129 K C 0.562 176.909 176.600 -0.422 0.000 0.990 129 K CA 0.032 55.736 56.287 -0.971 0.000 0.994 129 K CB 0.236 32.342 32.500 -0.657 0.000 0.906 129 K HN 0.926 nan 8.250 nan 0.000 0.488 130 T N 0.142 114.499 114.554 -0.328 0.000 2.841 130 T HA 0.245 4.596 4.350 0.002 0.000 0.276 130 T C 0.565 175.221 174.700 -0.074 0.000 1.003 130 T CA -0.798 61.260 62.100 -0.070 0.000 0.995 130 T CB 0.994 69.989 68.868 0.211 0.000 1.260 130 T HN 0.643 nan 8.240 nan 0.000 0.581 131 N N -0.973 117.676 118.700 -0.086 0.000 2.383 131 N HA 0.169 4.910 4.740 0.002 0.000 0.192 131 N C -0.909 174.440 175.510 -0.268 0.000 1.141 131 N CA -0.312 52.623 53.050 -0.193 0.000 0.851 131 N CB 0.101 38.430 38.487 -0.263 0.000 0.976 131 N HN 0.518 nan 8.380 nan 0.000 0.465 132 W N 1.713 123.002 121.300 -0.020 0.000 2.345 132 W HA 0.294 4.955 4.660 0.002 0.000 0.308 132 W C -0.077 176.500 176.519 0.096 0.000 1.273 132 W CA -0.453 56.901 57.345 0.016 0.000 1.243 132 W CB 0.518 29.980 29.460 0.004 0.000 1.260 132 W HN -0.150 nan 8.180 nan 0.000 0.509 133 I N 4.844 125.509 120.570 0.159 0.000 2.530 133 I HA 0.471 4.643 4.170 0.002 0.000 0.297 133 I C -0.197 175.988 176.117 0.113 0.000 1.011 133 I CA -1.592 59.742 61.300 0.056 0.000 1.107 133 I CB 1.570 39.219 38.000 -0.585 0.000 1.285 133 I HN 0.431 nan 8.210 nan 0.000 0.436 134 M N 5.389 125.046 119.600 0.094 0.000 2.465 134 M HA 0.447 4.928 4.480 0.002 0.000 0.316 134 M C -1.512 174.875 176.300 0.145 0.000 1.121 134 M CA -0.402 54.822 55.300 -0.127 0.000 0.934 134 M CB 1.976 34.124 32.600 -0.754 0.000 1.692 134 M HN 0.574 nan 8.290 nan 0.000 0.444 135 H N 2.518 121.617 119.070 0.048 0.000 2.551 135 H HA 0.267 4.824 4.556 0.002 0.000 0.321 135 H C -1.177 174.164 175.328 0.022 0.000 1.028 135 H CA -0.714 55.347 56.048 0.022 0.000 1.215 135 H CB 1.433 31.260 29.762 0.108 0.000 1.414 135 H HN 0.593 nan 8.280 nan 0.000 0.480 136 E N 4.633 124.862 120.200 0.048 0.000 2.092 136 E HA 0.136 4.488 4.350 0.002 0.000 0.271 136 E C -1.195 175.420 176.600 0.026 0.000 0.919 136 E CA -0.805 55.656 56.400 0.101 0.000 0.760 136 E CB 0.666 30.413 29.700 0.079 0.000 1.106 136 E HN 0.510 nan 8.360 nan 0.000 0.408 137 Y N 3.747 124.144 120.300 0.161 0.000 2.313 137 Y HA 0.311 4.862 4.550 0.002 0.000 0.332 137 Y C 0.503 176.511 175.900 0.179 0.000 1.071 137 Y CA -0.463 57.734 58.100 0.162 0.000 1.169 137 Y CB 1.050 39.619 38.460 0.183 0.000 1.192 137 Y HN 0.468 nan 8.280 nan 0.000 0.487 138 R N 2.519 123.183 120.500 0.273 0.000 2.771 138 R HA 0.701 5.042 4.340 0.002 0.000 0.274 138 R C -1.904 174.517 176.300 0.202 0.000 0.987 138 R CA -0.985 55.253 56.100 0.229 0.000 0.908 138 R CB 1.258 31.656 30.300 0.163 0.000 1.213 138 R HN 0.620 nan 8.270 nan 0.000 0.468 139 L N 2.774 124.110 121.223 0.190 0.000 2.380 139 L HA 0.263 4.605 4.340 0.002 0.000 0.273 139 L C 0.660 177.600 176.870 0.116 0.000 1.138 139 L CA -0.662 54.272 54.840 0.156 0.000 0.832 139 L CB 0.601 42.752 42.059 0.154 0.000 1.124 139 L HN 0.472 nan 8.230 nan 0.000 0.454 140 I N 3.213 123.843 120.570 0.101 0.000 2.752 140 I HA 0.032 4.204 4.170 0.002 0.000 0.287 140 I C 0.401 176.558 176.117 0.068 0.000 1.188 140 I CA 0.574 61.919 61.300 0.076 0.000 1.427 140 I CB 0.433 38.474 38.000 0.068 0.000 1.365 140 I HN 0.810 nan 8.210 nan 0.000 0.585 141 E N 6.995 127.228 120.200 0.055 0.000 2.416 141 E HA 0.573 4.924 4.350 0.002 0.000 0.280 141 E C -2.824 173.797 176.600 0.035 0.000 1.055 141 E CA -1.371 55.057 56.400 0.046 0.000 0.825 141 E CB 1.053 30.782 29.700 0.048 0.000 1.312 141 E HN 0.380 nan 8.360 nan 0.000 0.452 142 P HA 0.189 nan 4.420 nan 0.000 0.282 142 P C -0.314 176.998 177.300 0.019 0.000 1.249 142 P CA -0.479 62.635 63.100 0.023 0.000 0.806 142 P CB 1.213 32.926 31.700 0.021 0.000 0.984 153 D N 1.042 121.233 120.400 -0.348 0.000 2.464 153 D HA 0.355 4.997 4.640 0.002 0.000 0.243 153 D C -0.979 175.047 176.300 -0.455 0.000 1.104 153 D CA 0.051 53.892 54.000 -0.264 0.000 0.883 153 D CB 0.413 41.096 40.800 -0.195 0.000 1.050 153 D HN 0.108 nan 8.370 nan 0.000 0.524 154 W N 2.798 124.152 121.300 0.091 0.000 2.799 154 W HA 0.568 5.229 4.660 0.002 0.000 0.349 154 W C -0.251 176.401 176.519 0.221 0.000 1.100 154 W CA -1.147 56.292 57.345 0.157 0.000 1.174 154 W CB 1.190 30.731 29.460 0.135 0.000 1.427 154 W HN 0.075 nan 8.180 nan 0.000 0.547 155 V N 1.119 121.349 119.914 0.526 0.000 2.732 155 V HA 0.719 4.840 4.120 0.002 0.000 0.310 155 V C -1.054 175.367 176.094 0.544 0.000 1.053 155 V CA -1.216 61.354 62.300 0.450 0.000 0.957 155 V CB 1.432 33.447 31.823 0.319 0.000 1.018 155 V HN 0.444 nan 8.190 nan 0.000 0.452 156 L N 3.508 125.007 121.223 0.461 0.000 2.313 156 L HA 0.799 5.140 4.340 0.002 0.000 0.283 156 L C -0.540 176.524 176.870 0.323 0.000 1.013 156 L CA -0.266 54.755 54.840 0.301 0.000 0.816 156 L CB 0.782 42.957 42.059 0.194 0.000 1.236 156 L HN 0.969 nan 8.230 nan 0.000 0.419 157 C N 5.037 124.478 119.300 0.235 0.000 2.369 157 C HA 0.599 5.060 4.460 0.002 0.000 0.322 157 C C 0.049 175.120 174.990 0.136 0.000 1.258 157 C CA -0.902 58.259 59.018 0.239 0.000 1.487 157 C CB 1.420 29.260 27.740 0.168 0.000 2.165 157 C HN 0.887 nan 8.230 nan 0.000 0.483 158 R N 3.384 123.952 120.500 0.113 0.000 2.297 158 R HA 0.623 4.964 4.340 0.002 0.000 0.308 158 R C -0.931 175.352 176.300 -0.028 0.000 1.029 158 R CA -0.291 55.673 56.100 -0.226 0.000 0.929 158 R CB 0.423 30.609 30.300 -0.191 0.000 1.046 158 R HN 0.658 nan 8.270 nan 0.000 0.461 159 I N 6.172 126.774 120.570 0.053 0.000 2.404 159 I HA 0.376 4.547 4.170 0.002 0.000 0.293 159 I C -0.618 175.795 176.117 0.495 0.000 0.992 159 I CA -0.708 60.774 61.300 0.304 0.000 1.149 159 I CB 1.082 39.346 38.000 0.440 0.000 1.315 159 I HN 0.742 nan 8.210 nan 0.000 0.446 160 Y N 3.396 123.882 120.300 0.310 0.000 2.670 160 Y HA 0.593 5.145 4.550 0.002 0.000 0.334 160 Y C -1.196 174.750 175.900 0.076 0.000 1.185 160 Y CA -1.445 56.802 58.100 0.245 0.000 1.053 160 Y CB 1.420 39.851 38.460 -0.049 0.000 1.298 160 Y HN 0.455 nan 8.280 nan 0.000 0.459 161 K N 2.673 122.978 120.400 -0.158 0.000 2.339 161 K HA 0.331 4.652 4.320 0.002 0.000 0.264 161 K C -0.828 175.648 176.600 -0.207 0.000 0.986 161 K CA -0.762 55.151 56.287 -0.625 0.000 0.866 161 K CB 1.124 32.970 32.500 -1.090 0.000 1.103 161 K HN 0.802 nan 8.250 nan 0.000 0.441 162 K N 3.144 123.413 120.400 -0.217 0.000 2.436 162 K HA -0.098 4.223 4.320 0.002 0.000 0.275 162 K C -0.307 176.259 176.600 -0.056 0.000 0.999 162 K CA 0.793 57.064 56.287 -0.027 0.000 0.980 162 K CB 0.460 32.930 32.500 -0.050 0.000 0.919 162 K HN 0.841 nan 8.250 nan 0.000 0.484 163 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 163 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 163 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 163 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481