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 3cw2_1_M DATA FIRST_RESID 2 DATA SEQUENCE SSEKEYVEML DRLYSKLPEK GRKEGTQSLP NMIILNIGNT TIIRNFAEYC DATA SEQUENCE DRIRREDKIC MKYLLKELAA PGNVDDKGEL VIQGKFSSQV INTLMERFLK DATA SEQUENCE AYVECSTCKS LDTILKKEKK SWYIVCLACG AQTPVKPL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 S N 1.563 117.290 115.700 0.045 0.000 4.948 3 S HA 0.226 4.696 4.470 0.000 0.000 0.154 3 S C -0.186 174.453 174.600 0.065 0.000 1.026 3 S CA -0.540 57.693 58.200 0.055 0.000 1.308 3 S CB 0.060 63.280 63.200 0.033 0.000 1.915 3 S HN 0.736 nan 8.310 nan 0.000 0.680 4 E N 2.198 122.423 120.200 0.042 0.000 2.105 4 E HA 0.319 4.669 4.350 0.000 0.000 0.285 4 E C -0.275 176.351 176.600 0.043 0.000 1.055 4 E CA 0.079 56.499 56.400 0.034 0.000 0.843 4 E CB 0.327 30.037 29.700 0.016 0.000 1.067 4 E HN 0.403 nan 8.360 nan 0.000 0.398 5 K N 3.259 123.694 120.400 0.059 0.000 3.553 5 K HA -0.205 4.115 4.320 0.000 0.000 0.303 5 K C -0.028 176.619 176.600 0.078 0.000 1.327 5 K CA 1.606 57.931 56.287 0.064 0.000 0.983 5 K CB -0.595 31.928 32.500 0.038 0.000 1.275 5 K HN 0.543 nan 8.250 nan 0.000 0.453 6 E N -0.828 119.424 120.200 0.088 0.000 2.476 6 E HA 0.085 4.435 4.350 0.000 0.000 0.196 6 E C 0.561 177.216 176.600 0.092 0.000 1.029 6 E CA 0.104 56.546 56.400 0.070 0.000 0.896 6 E CB 0.053 29.780 29.700 0.045 0.000 1.012 6 E HN 0.459 nan 8.360 nan 0.000 0.475 7 Y N 0.005 120.308 120.300 0.006 0.000 2.509 7 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 7 Y C 1.913 177.822 175.900 0.015 0.000 1.133 7 Y CA 0.617 58.721 58.100 0.007 0.000 1.283 7 Y CB 0.197 38.663 38.460 0.010 0.000 1.001 7 Y HN 0.077 nan 8.280 nan 0.000 0.555 8 V N 1.271 121.265 119.914 0.133 0.000 2.237 8 V HA -0.241 3.879 4.120 0.000 0.000 0.245 8 V C 2.341 178.436 176.094 0.001 0.000 1.046 8 V CA 2.567 64.918 62.300 0.086 0.000 1.007 8 V CB -0.558 31.317 31.823 0.088 0.000 0.638 8 V HN 0.635 nan 8.190 nan 0.000 0.445 9 E N -0.166 120.028 120.200 -0.011 0.000 2.204 9 E HA -0.230 4.120 4.350 0.000 0.000 0.194 9 E C 1.950 178.505 176.600 -0.075 0.000 0.989 9 E CA 1.651 58.035 56.400 -0.027 0.000 0.824 9 E CB -0.546 29.145 29.700 -0.015 0.000 0.756 9 E HN 0.666 nan 8.360 nan 0.000 0.477 10 M N 0.063 119.585 119.600 -0.130 0.000 2.618 10 M HA 0.078 4.558 4.480 0.000 0.000 0.240 10 M C 1.546 177.665 176.300 -0.302 0.000 1.123 10 M CA 0.252 55.435 55.300 -0.196 0.000 1.060 10 M CB 0.232 32.709 32.600 -0.206 0.000 1.535 10 M HN 0.083 nan 8.290 nan 0.000 0.507 11 L N -0.349 120.705 121.223 -0.283 0.000 2.547 11 L HA 0.158 4.498 4.340 0.000 0.000 0.218 11 L C 1.401 178.202 176.870 -0.116 0.000 1.048 11 L CA 1.403 56.072 54.840 -0.285 0.000 0.859 11 L CB -0.002 41.925 42.059 -0.219 0.000 1.128 11 L HN 0.004 nan 8.230 nan 0.000 0.483 12 D N -0.110 120.298 120.400 0.012 0.000 2.264 12 D HA -0.151 4.489 4.640 0.000 0.000 0.208 12 D C 2.018 178.332 176.300 0.024 0.000 0.966 12 D CA 0.684 54.744 54.000 0.100 0.000 0.864 12 D CB -0.022 40.821 40.800 0.072 0.000 0.933 12 D HN 0.324 nan 8.370 nan 0.000 0.499 13 R N 0.351 120.819 120.500 -0.053 0.000 2.236 13 R HA 0.053 4.393 4.340 0.000 0.000 0.208 13 R C 2.049 178.282 176.300 -0.111 0.000 1.036 13 R CA 0.294 56.353 56.100 -0.067 0.000 1.001 13 R CB -0.094 30.160 30.300 -0.076 0.000 0.896 13 R HN 0.165 nan 8.270 nan 0.000 0.464 14 L N -0.220 120.876 121.223 -0.212 0.000 2.249 14 L HA 0.020 4.360 4.340 0.000 0.000 0.207 14 L C 0.728 177.410 176.870 -0.313 0.000 1.090 14 L CA 0.617 55.264 54.840 -0.321 0.000 0.802 14 L CB 0.148 41.904 42.059 -0.505 0.000 0.947 14 L HN 0.187 nan 8.230 nan 0.000 0.453 15 Y N -1.150 119.131 120.300 -0.032 0.000 2.470 15 Y HA 0.058 4.608 4.550 0.000 0.000 0.302 15 Y C 1.995 177.885 175.900 -0.017 0.000 1.194 15 Y CA 0.320 58.409 58.100 -0.019 0.000 1.271 15 Y CB -0.373 38.079 38.460 -0.013 0.000 1.092 15 Y HN 0.235 nan 8.280 nan 0.000 0.513 16 S N -2.787 112.951 115.700 0.063 0.000 2.632 16 S HA 0.218 4.688 4.470 0.000 0.000 0.237 16 S C 1.273 175.878 174.600 0.009 0.000 1.037 16 S CA -0.404 57.819 58.200 0.038 0.000 1.009 16 S CB 0.359 63.572 63.200 0.023 0.000 0.974 16 S HN 0.260 nan 8.310 nan 0.000 0.544 17 K N 0.163 120.555 120.400 -0.013 0.000 2.367 17 K HA 0.379 4.699 4.320 0.000 0.000 0.198 17 K C 1.640 178.230 176.600 -0.017 0.000 1.132 17 K CA 0.402 56.674 56.287 -0.024 0.000 0.941 17 K CB -0.088 32.383 32.500 -0.048 0.000 1.052 17 K HN 0.218 nan 8.250 nan 0.000 0.507 18 L N 2.283 123.495 121.223 -0.018 0.000 2.049 18 L HA 0.059 4.399 4.340 0.000 0.000 0.203 18 L C -1.743 175.148 176.870 0.034 0.000 1.074 18 L CA 1.279 56.119 54.840 -0.001 0.000 0.749 18 L CB -0.664 41.387 42.059 -0.013 0.000 0.907 18 L HN -0.102 nan 8.230 nan 0.000 0.439 19 P HA 0.077 nan 4.420 nan 0.000 0.231 19 P C -0.415 176.910 177.300 0.041 0.000 1.756 19 P CA 0.681 63.822 63.100 0.068 0.000 0.990 19 P CB -0.154 31.606 31.700 0.100 0.000 1.973 20 E N 0.512 120.728 120.200 0.028 0.000 2.614 20 E HA 0.045 4.395 4.350 0.000 0.000 0.201 20 E C 1.046 177.655 176.600 0.016 0.000 0.889 20 E CA 0.213 56.625 56.400 0.019 0.000 1.564 20 E CB 0.509 30.217 29.700 0.013 0.000 1.623 20 E HN 0.305 nan 8.360 nan 0.000 0.898 21 K N -1.080 119.328 120.400 0.014 0.000 2.570 21 K HA 0.180 4.500 4.320 0.000 0.000 0.201 21 K C 1.519 178.125 176.600 0.009 0.000 1.730 21 K CA 0.516 56.810 56.287 0.012 0.000 1.034 21 K CB 0.170 32.674 32.500 0.006 0.000 1.471 21 K HN 0.050 nan 8.250 nan 0.000 0.608 22 G N 1.532 110.337 108.800 0.008 0.000 2.426 22 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 22 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 22 G C 1.447 176.357 174.900 0.017 0.000 1.156 22 G CA 0.247 45.350 45.100 0.005 0.000 0.802 22 G HN 0.204 nan 8.290 nan 0.000 0.534 23 R N 0.253 120.770 120.500 0.029 0.000 2.275 23 R HA 0.066 4.406 4.340 0.000 0.000 0.199 23 R C 0.241 176.560 176.300 0.031 0.000 0.989 23 R CA 0.156 56.279 56.100 0.039 0.000 1.016 23 R CB 0.073 30.408 30.300 0.057 0.000 0.918 23 R HN -0.063 nan 8.270 nan 0.000 0.473 24 K N 2.476 122.892 120.400 0.027 0.000 2.111 24 K HA 0.078 4.398 4.320 0.000 0.000 0.249 24 K C -0.923 175.695 176.600 0.029 0.000 1.157 24 K CA 0.355 56.658 56.287 0.027 0.000 1.048 24 K CB 0.576 33.092 32.500 0.026 0.000 1.498 24 K HN 0.261 nan 8.250 nan 0.000 0.344 25 E N 1.027 121.244 120.200 0.028 0.000 2.073 25 E HA 0.516 4.866 4.350 0.000 0.000 0.269 25 E C 0.054 176.672 176.600 0.030 0.000 0.917 25 E CA -0.626 55.792 56.400 0.030 0.000 0.757 25 E CB 1.431 31.147 29.700 0.027 0.000 1.111 25 E HN 0.620 nan 8.360 nan 0.000 0.410 26 G N 1.302 110.123 108.800 0.035 0.000 2.489 26 G HA2 0.098 4.058 3.960 0.000 0.000 0.291 26 G HA3 0.098 4.058 3.960 0.000 0.000 0.291 26 G C -0.798 174.124 174.900 0.036 0.000 1.487 26 G CA -0.801 44.318 45.100 0.032 0.000 0.795 26 G HN 0.203 nan 8.290 nan 0.000 0.513 27 T N 2.667 117.239 114.554 0.030 0.000 2.848 27 T HA 0.388 4.738 4.350 0.000 0.000 0.283 27 T C -0.031 174.685 174.700 0.026 0.000 0.919 27 T CA 0.147 62.264 62.100 0.029 0.000 1.071 27 T CB 0.340 69.222 68.868 0.024 0.000 0.912 27 T HN 0.359 nan 8.240 nan 0.000 0.570 28 Q N 1.084 120.902 119.800 0.031 0.000 2.348 28 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 28 Q C 0.172 176.185 176.000 0.022 0.000 1.067 28 Q CA -0.639 55.181 55.803 0.028 0.000 0.839 28 Q CB 2.026 30.785 28.738 0.034 0.000 1.354 28 Q HN 0.707 nan 8.270 nan 0.000 0.447 29 S N 0.833 116.543 115.700 0.018 0.000 3.572 29 S HA -0.152 4.318 4.470 0.000 0.000 0.394 29 S C -0.015 174.588 174.600 0.006 0.000 0.923 29 S CA 0.035 58.242 58.200 0.011 0.000 1.291 29 S CB -0.890 62.316 63.200 0.010 0.000 0.914 29 S HN 0.510 nan 8.310 nan 0.000 0.545 30 L N 2.967 124.198 121.223 0.014 0.000 2.485 30 L HA 0.196 4.536 4.340 0.000 0.000 0.279 30 L C -0.879 176.016 176.870 0.041 0.000 1.124 30 L CA -0.954 53.899 54.840 0.021 0.000 0.888 30 L CB 0.622 42.692 42.059 0.018 0.000 1.217 30 L HN 0.196 nan 8.230 nan 0.000 0.464 31 P HA 0.016 nan 4.420 nan 0.000 0.218 31 P C -0.215 177.215 177.300 0.216 0.000 1.151 31 P CA 0.297 63.512 63.100 0.192 0.000 0.850 31 P CB 0.145 31.951 31.700 0.178 0.000 0.801 32 N N 1.344 120.124 118.700 0.133 0.000 2.472 32 N HA 0.345 5.085 4.740 0.000 0.000 0.277 32 N C -0.636 174.858 175.510 -0.027 0.000 1.081 32 N CA -0.108 52.951 53.050 0.015 0.000 0.973 32 N CB 1.285 39.808 38.487 0.060 0.000 1.105 32 N HN -0.111 nan 8.380 nan 0.000 0.470 33 M N 3.039 122.591 119.600 -0.080 0.000 2.656 33 M HA 0.319 4.799 4.480 0.000 0.000 0.139 33 M C -2.384 173.873 176.300 -0.071 0.000 0.936 33 M CA -0.169 55.099 55.300 -0.054 0.000 0.759 33 M CB 0.285 32.865 32.600 -0.034 0.000 3.116 33 M HN 0.523 nan 8.290 nan 0.000 0.340 34 I N 3.654 124.187 120.570 -0.062 0.000 2.525 34 I HA 0.598 4.768 4.170 0.000 0.000 0.301 34 I C 0.082 176.176 176.117 -0.038 0.000 0.992 34 I CA -0.447 60.819 61.300 -0.058 0.000 1.162 34 I CB 1.608 39.574 38.000 -0.057 0.000 1.332 34 I HN 0.588 nan 8.210 nan 0.000 0.458 35 I N 4.221 124.770 120.570 -0.035 0.000 3.021 35 I HA 0.194 4.364 4.170 0.000 0.000 0.303 35 I C 0.213 176.314 176.117 -0.027 0.000 1.044 35 I CA -0.785 60.499 61.300 -0.027 0.000 1.266 35 I CB 0.390 38.375 38.000 -0.024 0.000 1.447 35 I HN 0.336 nan 8.210 nan 0.000 0.593 36 L N 3.951 125.159 121.223 -0.025 0.000 2.448 36 L HA 0.203 4.543 4.340 0.000 0.000 0.278 36 L C -0.221 176.634 176.870 -0.026 0.000 1.201 36 L CA 0.425 55.249 54.840 -0.027 0.000 1.036 36 L CB -0.745 41.298 42.059 -0.025 0.000 1.325 36 L HN 0.646 nan 8.230 nan 0.000 0.441 37 N N 4.378 123.061 118.700 -0.028 0.000 2.732 37 N HA 0.173 4.913 4.740 0.000 0.000 0.247 37 N C -0.340 175.153 175.510 -0.027 0.000 1.305 37 N CA -0.205 52.830 53.050 -0.025 0.000 0.762 37 N CB 0.816 39.290 38.487 -0.022 0.000 1.361 37 N HN 0.437 nan 8.380 nan 0.000 0.545 38 I N 1.121 121.673 120.570 -0.030 0.000 4.197 38 I HA 0.270 4.440 4.170 0.000 0.000 0.307 38 I C 2.296 178.399 176.117 -0.023 0.000 1.236 38 I CA 0.317 61.599 61.300 -0.030 0.000 1.321 38 I CB -0.088 37.886 38.000 -0.042 0.000 1.309 38 I HN 0.490 nan 8.210 nan 0.000 0.450 39 G N 1.251 110.037 108.800 -0.022 0.000 2.459 39 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 39 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 39 G C 1.435 176.328 174.900 -0.012 0.000 1.183 39 G CA 1.185 46.276 45.100 -0.015 0.000 0.776 39 G HN 0.279 nan 8.290 nan 0.000 0.552 40 N N 0.406 119.098 118.700 -0.012 0.000 2.013 40 N HA -0.020 4.720 4.740 0.000 0.000 0.195 40 N C 1.140 176.644 175.510 -0.011 0.000 1.051 40 N CA 1.717 54.761 53.050 -0.010 0.000 0.851 40 N CB -0.608 37.872 38.487 -0.011 0.000 1.044 40 N HN 0.510 nan 8.380 nan 0.000 0.422 41 T N -3.300 111.246 114.554 -0.013 0.000 2.909 41 T HA 0.476 4.826 4.350 0.000 0.000 0.299 41 T C -0.386 174.303 174.700 -0.018 0.000 1.073 41 T CA -0.991 61.100 62.100 -0.014 0.000 0.999 41 T CB 1.828 70.688 68.868 -0.013 0.000 1.098 41 T HN 0.166 nan 8.240 nan 0.000 0.477 42 T N 0.829 115.371 114.554 -0.020 0.000 3.629 42 T HA 0.582 4.932 4.350 0.000 0.000 0.317 42 T C 0.348 175.029 174.700 -0.031 0.000 1.690 42 T CA -0.717 61.368 62.100 -0.025 0.000 1.276 42 T CB -1.465 67.389 68.868 -0.022 0.000 1.205 42 T HN 0.853 nan 8.240 nan 0.000 0.824 43 I N -1.814 118.738 120.570 -0.030 0.000 2.994 43 I HA 0.665 4.835 4.170 0.000 0.000 0.306 43 I C -0.993 175.108 176.117 -0.026 0.000 1.195 43 I CA -2.117 59.163 61.300 -0.032 0.000 1.001 43 I CB 2.028 40.014 38.000 -0.024 0.000 1.244 43 I HN 0.069 nan 8.210 nan 0.000 0.437 44 I N 3.299 123.857 120.570 -0.020 0.000 2.396 44 I HA 0.312 4.482 4.170 0.000 0.000 0.292 44 I C 1.626 177.745 176.117 0.002 0.000 0.999 44 I CA -0.661 60.638 61.300 -0.003 0.000 1.310 44 I CB 1.685 39.711 38.000 0.044 0.000 1.404 44 I HN 0.785 nan 8.210 nan 0.000 0.496 45 R N 4.718 125.207 120.500 -0.019 0.000 2.112 45 R HA -0.144 4.196 4.340 0.000 0.000 0.242 45 R C -0.107 176.192 176.300 -0.001 0.000 1.137 45 R CA 1.510 57.598 56.100 -0.019 0.000 0.944 45 R CB -0.408 29.869 30.300 -0.039 0.000 0.857 45 R HN 0.684 nan 8.270 nan 0.000 0.435 46 N N -1.682 117.016 118.700 -0.004 0.000 2.493 46 N HA 0.196 4.936 4.740 0.000 0.000 0.279 46 N C -1.491 174.066 175.510 0.079 0.000 1.082 46 N CA -0.463 52.611 53.050 0.038 0.000 0.963 46 N CB 1.759 40.255 38.487 0.016 0.000 1.627 46 N HN 0.086 nan 8.380 nan 0.000 0.499 47 F N 2.060 122.018 119.950 0.014 0.000 2.640 47 F HA 0.497 5.024 4.527 -0.000 0.000 0.285 47 F C 1.824 177.710 175.800 0.143 0.000 1.031 47 F CA 0.285 58.335 58.000 0.084 0.000 1.240 47 F CB 0.273 39.304 39.000 0.052 0.000 1.011 47 F HN 0.566 nan 8.300 nan 0.000 0.656 48 A N 0.107 123.065 122.820 0.230 0.000 1.841 48 A HA -0.163 4.157 4.320 0.000 0.000 0.214 48 A C 1.656 179.255 177.584 0.025 0.000 1.195 48 A CA 1.560 53.672 52.037 0.126 0.000 0.611 48 A CB -0.889 18.190 19.000 0.132 0.000 0.835 48 A HN 0.416 nan 8.150 nan 0.000 0.443 49 E N -1.820 118.410 120.200 0.049 0.000 2.424 49 E HA 0.137 4.487 4.350 0.000 0.000 0.237 49 E C 0.196 176.828 176.600 0.054 0.000 1.381 49 E CA -0.142 56.275 56.400 0.028 0.000 1.587 49 E CB -0.096 29.624 29.700 0.033 0.000 1.398 49 E HN 0.728 nan 8.360 nan 0.000 0.439 50 Y N -1.994 118.215 120.300 -0.152 0.000 2.844 50 Y HA 0.003 4.553 4.550 -0.000 0.000 0.256 50 Y C 1.844 177.595 175.900 -0.249 0.000 1.134 50 Y CA 0.381 58.370 58.100 -0.186 0.000 1.209 50 Y CB -0.368 37.972 38.460 -0.200 0.000 1.418 50 Y HN 0.320 nan 8.280 nan 0.000 0.459 51 C N 0.750 119.692 119.300 -0.596 0.000 2.456 51 C HA 0.021 4.481 4.460 0.000 0.000 0.279 51 C C 1.772 176.509 174.990 -0.422 0.000 1.427 51 C CA 0.693 59.301 59.018 -0.684 0.000 1.778 51 C CB -0.937 26.422 27.740 -0.634 0.000 1.842 51 C HN 0.506 nan 8.230 nan 0.000 0.531 52 D N 1.103 121.329 120.400 -0.289 0.000 2.311 52 D HA -0.142 4.498 4.640 0.000 0.000 0.212 52 D C 2.246 178.437 176.300 -0.182 0.000 0.972 52 D CA 0.833 54.723 54.000 -0.183 0.000 0.887 52 D CB -0.608 40.122 40.800 -0.116 0.000 0.915 52 D HN 0.653 nan 8.370 nan 0.000 0.497 53 R N 0.889 121.235 120.500 -0.256 0.000 2.159 53 R HA -0.096 4.244 4.340 0.000 0.000 0.237 53 R C 1.071 177.278 176.300 -0.155 0.000 1.131 53 R CA 0.877 56.851 56.100 -0.210 0.000 0.982 53 R CB -0.037 30.087 30.300 -0.292 0.000 0.868 53 R HN 0.281 nan 8.270 nan 0.000 0.453 54 I N -2.800 117.664 120.570 -0.177 0.000 2.979 54 I HA 0.364 4.534 4.170 0.000 0.000 0.337 54 I C -0.549 175.522 176.117 -0.076 0.000 1.453 54 I CA -0.817 60.429 61.300 -0.090 0.000 0.891 54 I CB 1.134 39.080 38.000 -0.090 0.000 1.887 54 I HN -0.068 nan 8.210 nan 0.000 0.546 55 R N 0.945 121.398 120.500 -0.078 0.000 3.946 55 R HA -0.126 4.214 4.340 0.000 0.000 0.329 55 R C -0.329 175.923 176.300 -0.081 0.000 1.209 55 R CA 0.522 56.582 56.100 -0.066 0.000 0.909 55 R CB -1.396 28.876 30.300 -0.046 0.000 1.355 55 R HN 0.578 nan 8.270 nan 0.000 0.539 56 R N 1.585 122.012 120.500 -0.121 0.000 2.288 56 R HA 0.087 4.427 4.340 0.000 0.000 0.330 56 R C 1.269 177.516 176.300 -0.088 0.000 1.069 56 R CA -0.022 56.002 56.100 -0.126 0.000 0.941 56 R CB 0.381 30.558 30.300 -0.205 0.000 0.998 56 R HN 0.195 nan 8.270 nan 0.000 0.452 57 E N 1.104 121.275 120.200 -0.048 0.000 2.023 57 E HA -0.218 4.132 4.350 0.000 0.000 0.196 57 E C 0.651 177.247 176.600 -0.006 0.000 1.003 57 E CA 1.899 58.285 56.400 -0.025 0.000 0.809 57 E CB 0.106 29.801 29.700 -0.009 0.000 0.755 57 E HN 0.702 nan 8.360 nan 0.000 0.449 58 D N -2.265 118.149 120.400 0.025 0.000 1.697 58 D HA -0.053 4.587 4.640 0.000 0.000 0.521 58 D C -0.515 175.889 176.300 0.173 0.000 1.190 58 D CA 0.686 54.737 54.000 0.084 0.000 1.081 58 D CB -0.365 40.477 40.800 0.071 0.000 2.624 58 D HN 0.090 nan 8.370 nan 0.000 0.313 59 K N 1.547 122.020 120.400 0.122 0.000 2.861 59 K HA 0.378 4.698 4.320 0.000 0.000 0.210 59 K C 1.364 178.032 176.600 0.115 0.000 1.112 59 K CA -0.235 56.133 56.287 0.135 0.000 1.076 59 K CB 1.073 33.623 32.500 0.083 0.000 0.853 59 K HN 0.320 nan 8.250 nan 0.000 0.463 60 I N 0.124 120.755 120.570 0.102 0.000 2.206 60 I HA -0.163 4.007 4.170 0.000 0.000 0.239 60 I C 1.461 177.645 176.117 0.110 0.000 1.078 60 I CA 0.915 62.255 61.300 0.067 0.000 1.367 60 I CB 0.190 38.185 38.000 -0.009 0.000 1.078 60 I HN 0.462 nan 8.210 nan 0.000 0.413 61 C N 0.305 119.685 119.300 0.134 0.000 2.396 61 C HA 0.360 4.820 4.460 0.000 0.000 0.334 61 C C 1.633 176.877 174.990 0.423 0.000 1.313 61 C CA -0.630 58.530 59.018 0.238 0.000 1.719 61 C CB -1.196 26.587 27.740 0.073 0.000 1.893 61 C HN 0.640 nan 8.230 nan 0.000 0.589 62 M N 0.475 120.239 119.600 0.274 0.000 2.838 62 M HA 0.178 4.658 4.480 0.000 0.000 0.251 62 M C 2.175 178.503 176.300 0.047 0.000 1.393 62 M CA 0.749 56.089 55.300 0.066 0.000 1.196 62 M CB -0.083 32.532 32.600 0.026 0.000 1.276 62 M HN 0.349 nan 8.290 nan 0.000 0.541 63 K N -0.458 119.999 120.400 0.095 0.000 2.418 63 K HA -0.131 4.189 4.320 0.000 0.000 0.195 63 K C 1.614 178.278 176.600 0.107 0.000 1.035 63 K CA 0.663 56.992 56.287 0.070 0.000 1.003 63 K CB 0.065 32.606 32.500 0.068 0.000 0.793 63 K HN 0.409 nan 8.250 nan 0.000 0.494 64 Y N 0.593 120.918 120.300 0.040 0.000 2.263 64 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 64 Y C 1.217 177.142 175.900 0.043 0.000 1.130 64 Y CA 1.181 59.315 58.100 0.056 0.000 1.179 64 Y CB 0.091 38.598 38.460 0.078 0.000 0.998 64 Y HN -0.043 nan 8.280 nan 0.000 0.532 65 L N 0.322 121.500 121.223 -0.075 0.000 2.492 65 L HA -0.025 4.315 4.340 0.000 0.000 0.223 65 L C 2.260 179.050 176.870 -0.133 0.000 1.132 65 L CA 0.404 55.139 54.840 -0.176 0.000 0.850 65 L CB -0.304 41.719 42.059 -0.060 0.000 0.966 65 L HN 0.350 nan 8.230 nan 0.000 0.454 66 L N 0.185 121.358 121.223 -0.083 0.000 2.201 66 L HA -0.143 4.197 4.340 0.000 0.000 0.212 66 L C 1.695 178.523 176.870 -0.070 0.000 1.105 66 L CA 1.425 56.228 54.840 -0.060 0.000 0.775 66 L CB -0.029 42.015 42.059 -0.026 0.000 0.913 66 L HN 0.176 nan 8.230 nan 0.000 0.440 67 K N -0.514 119.822 120.400 -0.106 0.000 2.446 67 K HA 0.105 4.425 4.320 0.000 0.000 0.203 67 K C 0.641 177.152 176.600 -0.149 0.000 1.027 67 K CA -0.118 56.107 56.287 -0.102 0.000 1.166 67 K CB 0.448 32.902 32.500 -0.078 0.000 0.869 67 K HN 0.220 nan 8.250 nan 0.000 0.504 68 E N -0.049 120.051 120.200 -0.167 0.000 2.490 68 E HA 0.187 4.537 4.350 0.000 0.000 0.209 68 E C 1.008 177.568 176.600 -0.065 0.000 0.971 68 E CA 0.289 56.600 56.400 -0.149 0.000 0.988 68 E CB 0.762 30.334 29.700 -0.212 0.000 1.029 68 E HN 0.208 nan 8.360 nan 0.000 0.496 69 L N -1.704 119.486 121.223 -0.054 0.000 3.738 69 L HA 0.478 4.818 4.340 0.000 0.000 0.187 69 L C 0.981 177.838 176.870 -0.021 0.000 1.180 69 L CA 0.675 55.502 54.840 -0.021 0.000 0.888 69 L CB 0.172 42.220 42.059 -0.018 0.000 1.666 69 L HN -0.018 nan 8.230 nan 0.000 0.646 70 A N -0.560 122.244 122.820 -0.026 0.000 2.264 70 A HA 0.554 4.874 4.320 0.000 0.000 0.150 70 A C 0.298 177.867 177.584 -0.025 0.000 1.931 70 A CA 0.565 52.589 52.037 -0.022 0.000 1.453 70 A CB -0.341 18.650 19.000 -0.014 0.000 1.599 70 A HN 0.249 nan 8.150 nan 0.000 0.338 71 A N 1.140 123.942 122.820 -0.030 0.000 2.328 71 A HA 0.636 4.956 4.320 0.000 0.000 0.284 71 A C -1.450 176.109 177.584 -0.043 0.000 1.160 71 A CA -1.093 50.924 52.037 -0.033 0.000 0.818 71 A CB 0.156 19.135 19.000 -0.035 0.000 1.087 71 A HN 0.083 nan 8.150 nan 0.000 0.504 72 P HA 0.100 nan 4.420 nan 0.000 0.226 72 P C 1.004 178.270 177.300 -0.056 0.000 1.153 72 P CA 1.616 64.694 63.100 -0.037 0.000 0.777 72 P CB 0.046 31.732 31.700 -0.023 0.000 0.794 73 G N 0.459 109.219 108.800 -0.066 0.000 2.584 73 G HA2 -0.093 3.867 3.960 0.000 0.000 0.229 73 G HA3 -0.093 3.867 3.960 0.000 0.000 0.229 73 G C -0.863 173.998 174.900 -0.066 0.000 1.320 73 G CA -0.139 44.906 45.100 -0.092 0.000 0.891 73 G HN 0.615 nan 8.290 nan 0.000 0.573 74 N N -2.420 116.236 118.700 -0.073 0.000 3.043 74 N HA 0.382 5.123 4.740 0.000 0.000 0.243 74 N C -0.921 174.577 175.510 -0.021 0.000 1.347 74 N CA -0.091 52.937 53.050 -0.037 0.000 0.896 74 N CB 1.203 39.675 38.487 -0.025 0.000 1.501 74 N HN 1.167 nan 8.380 nan 0.000 0.504 75 V N 0.919 120.836 119.914 0.005 0.000 2.162 75 V HA 0.131 4.251 4.120 0.000 0.000 0.255 75 V C 0.394 176.504 176.094 0.027 0.000 1.304 75 V CA -0.422 61.897 62.300 0.030 0.000 1.198 75 V CB -1.131 30.715 31.823 0.037 0.000 1.333 75 V HN 0.713 nan 8.190 nan 0.000 0.493 76 D N 2.775 123.190 120.400 0.025 0.000 2.419 76 D HA -0.052 4.588 4.640 0.000 0.000 0.236 76 D C 1.410 177.727 176.300 0.028 0.000 1.165 76 D CA 0.033 54.046 54.000 0.021 0.000 0.882 76 D CB 1.024 41.835 40.800 0.018 0.000 1.201 76 D HN 0.588 nan 8.370 nan 0.000 0.443 77 D N 2.235 122.647 120.400 0.020 0.000 2.310 77 D HA -0.153 4.487 4.640 0.000 0.000 0.212 77 D C 1.024 177.338 176.300 0.023 0.000 0.965 77 D CA 1.071 55.083 54.000 0.020 0.000 0.879 77 D CB 0.050 40.858 40.800 0.014 0.000 0.921 77 D HN 0.376 nan 8.370 nan 0.000 0.510 78 K N -0.401 120.014 120.400 0.025 0.000 2.128 78 K HA 0.185 4.505 4.320 0.000 0.000 0.202 78 K C 1.466 178.091 176.600 0.041 0.000 1.050 78 K CA 0.989 57.292 56.287 0.027 0.000 0.966 78 K CB 0.414 32.928 32.500 0.022 0.000 0.759 78 K HN 0.325 nan 8.250 nan 0.000 0.454 79 G N 1.293 110.126 108.800 0.054 0.000 2.260 79 G HA2 -0.169 3.791 3.960 0.000 0.000 0.179 79 G HA3 -0.169 3.791 3.960 0.000 0.000 0.179 79 G C -0.600 174.369 174.900 0.114 0.000 1.002 79 G CA -0.532 44.622 45.100 0.090 0.000 0.677 79 G HN 0.222 nan 8.290 nan 0.000 0.486 80 E N 0.765 121.006 120.200 0.069 0.000 2.217 80 E HA 0.391 4.741 4.350 0.000 0.000 0.279 80 E C -0.140 176.472 176.600 0.019 0.000 1.068 80 E CA -0.634 55.798 56.400 0.053 0.000 0.882 80 E CB 1.533 31.247 29.700 0.024 0.000 1.039 80 E HN 0.187 nan 8.360 nan 0.000 0.418 81 L N 5.475 126.694 121.223 -0.007 0.000 2.407 81 L HA 0.052 4.392 4.340 0.000 0.000 0.282 81 L C -0.735 176.068 176.870 -0.112 0.000 1.110 81 L CA -0.040 54.716 54.840 -0.140 0.000 0.863 81 L CB 0.652 42.451 42.059 -0.432 0.000 1.207 81 L HN 0.265 nan 8.230 nan 0.000 0.454 82 V N 7.848 127.712 119.914 -0.085 0.000 2.352 82 V HA 0.168 4.288 4.120 0.000 0.000 0.253 82 V C 0.491 176.540 176.094 -0.075 0.000 1.083 82 V CA 0.023 62.285 62.300 -0.063 0.000 0.993 82 V CB -0.464 31.335 31.823 -0.041 0.000 1.111 82 V HN 0.547 nan 8.190 nan 0.000 0.490 83 I N 5.371 125.896 120.570 -0.076 0.000 2.347 83 I HA 0.280 4.450 4.170 0.000 0.000 0.283 83 I C 0.673 176.763 176.117 -0.045 0.000 1.058 83 I CA -0.501 60.755 61.300 -0.072 0.000 1.202 83 I CB 0.943 38.890 38.000 -0.088 0.000 1.386 83 I HN 0.648 nan 8.210 nan 0.000 0.475 84 Q N 4.539 124.319 119.800 -0.035 0.000 2.613 84 Q HA 0.348 4.688 4.340 0.000 0.000 0.228 84 Q C 0.169 176.162 176.000 -0.011 0.000 1.318 84 Q CA -0.329 55.461 55.803 -0.020 0.000 0.907 84 Q CB 0.140 28.869 28.738 -0.016 0.000 1.593 84 Q HN 0.753 nan 8.270 nan 0.000 0.559 85 G N 2.329 111.125 108.800 -0.007 0.000 2.368 85 G HA2 0.256 4.216 3.960 0.000 0.000 0.320 85 G HA3 0.256 4.216 3.960 0.000 0.000 0.320 85 G C 0.330 175.248 174.900 0.030 0.000 1.158 85 G CA -0.760 44.348 45.100 0.013 0.000 0.912 85 G HN 0.297 nan 8.290 nan 0.000 0.456 86 K N 2.154 122.591 120.400 0.062 0.000 2.361 86 K HA 0.083 4.403 4.320 0.000 0.000 0.196 86 K C 0.361 177.059 176.600 0.163 0.000 1.039 86 K CA 0.141 56.478 56.287 0.082 0.000 1.001 86 K CB 0.295 32.837 32.500 0.071 0.000 0.795 86 K HN 0.473 nan 8.250 nan 0.000 0.495 87 F N 1.408 121.349 119.950 -0.015 0.000 2.735 87 F HA 0.237 4.764 4.527 -0.000 0.000 0.308 87 F C -0.240 175.553 175.800 -0.012 0.000 1.112 87 F CA -0.562 57.431 58.000 -0.012 0.000 1.235 87 F CB 0.545 39.538 39.000 -0.012 0.000 1.027 87 F HN -0.328 nan 8.300 nan 0.000 0.528 88 S N 1.237 116.908 115.700 -0.049 0.000 3.455 88 S HA 0.051 4.521 4.470 0.000 0.000 0.288 88 S C 0.586 175.083 174.600 -0.172 0.000 1.231 88 S CA 0.029 58.170 58.200 -0.097 0.000 1.031 88 S CB -0.778 62.397 63.200 -0.043 0.000 1.570 88 S HN 0.360 nan 8.310 nan 0.000 0.519 89 S N 3.288 118.809 115.700 -0.299 0.000 3.363 89 S HA 0.205 4.676 4.470 0.000 0.000 0.267 89 S C 0.344 174.845 174.600 -0.165 0.000 1.288 89 S CA -0.841 57.196 58.200 -0.272 0.000 0.948 89 S CB 0.137 63.079 63.200 -0.430 0.000 1.397 89 S HN 0.527 nan 8.310 nan 0.000 0.493 90 Q N -0.630 119.106 119.800 -0.106 0.000 2.480 90 Q HA -0.155 4.185 4.340 0.000 0.000 0.265 90 Q C 0.648 176.617 176.000 -0.051 0.000 1.072 90 Q CA 0.861 56.624 55.803 -0.067 0.000 1.018 90 Q CB -2.526 26.176 28.738 -0.059 0.000 1.433 90 Q HN 0.698 nan 8.270 nan 0.000 0.513 91 V N -0.139 119.741 119.914 -0.057 0.000 3.646 91 V HA -0.012 4.108 4.120 0.000 0.000 0.277 91 V C 1.891 177.987 176.094 0.004 0.000 1.274 91 V CA 0.703 62.988 62.300 -0.026 0.000 1.164 91 V CB -0.253 31.552 31.823 -0.031 0.000 0.926 91 V HN 0.448 nan 8.190 nan 0.000 0.442 92 I N 0.722 121.290 120.570 -0.003 0.000 2.142 92 I HA -0.186 3.984 4.170 0.000 0.000 0.240 92 I C 1.955 178.098 176.117 0.044 0.000 1.078 92 I CA 1.584 62.895 61.300 0.018 0.000 1.343 92 I CB -0.515 37.484 38.000 -0.001 0.000 1.046 92 I HN 0.348 nan 8.210 nan 0.000 0.405 93 N N 0.214 118.930 118.700 0.027 0.000 2.515 93 N HA -0.052 4.688 4.740 0.000 0.000 0.185 93 N C 1.565 177.110 175.510 0.058 0.000 1.109 93 N CA 0.835 53.907 53.050 0.037 0.000 0.903 93 N CB -0.282 38.213 38.487 0.015 0.000 0.969 93 N HN 0.339 nan 8.380 nan 0.000 0.450 94 T N 0.179 114.768 114.554 0.057 0.000 3.023 94 T HA 0.121 4.471 4.350 0.000 0.000 0.266 94 T C 1.718 176.486 174.700 0.113 0.000 1.093 94 T CA 0.607 62.749 62.100 0.069 0.000 1.129 94 T CB 0.205 69.103 68.868 0.050 0.000 0.899 94 T HN 0.177 nan 8.240 nan 0.000 0.491 95 L N -0.556 120.755 121.223 0.146 0.000 2.701 95 L HA 0.448 4.788 4.340 0.000 0.000 0.238 95 L C 2.012 179.026 176.870 0.240 0.000 1.106 95 L CA 0.059 55.048 54.840 0.247 0.000 0.898 95 L CB -0.144 42.091 42.059 0.295 0.000 1.188 95 L HN 0.167 nan 8.230 nan 0.000 0.508 96 M N -0.148 119.555 119.600 0.172 0.000 2.618 96 M HA 0.007 4.487 4.480 0.000 0.000 0.240 96 M C 1.084 177.455 176.300 0.118 0.000 1.123 96 M CA 1.132 56.527 55.300 0.158 0.000 1.060 96 M CB 0.292 32.970 32.600 0.131 0.000 1.535 96 M HN 0.191 nan 8.290 nan 0.000 0.507 97 E N -0.581 119.686 120.200 0.112 0.000 2.485 97 E HA 0.089 4.439 4.350 0.000 0.000 0.213 97 E C 0.350 177.023 176.600 0.122 0.000 0.923 97 E CA -0.221 56.234 56.400 0.092 0.000 1.054 97 E CB 0.577 30.322 29.700 0.075 0.000 1.077 97 E HN 0.192 nan 8.360 nan 0.000 0.509 98 R N 0.843 121.435 120.500 0.153 0.000 2.435 98 R HA 0.011 4.351 4.340 0.000 0.000 0.325 98 R C -0.919 175.558 176.300 0.295 0.000 1.149 98 R CA 0.765 56.978 56.100 0.188 0.000 0.995 98 R CB -0.724 29.707 30.300 0.218 0.000 1.008 98 R HN 0.206 nan 8.270 nan 0.000 0.470 99 F N 3.692 123.657 119.950 0.026 0.000 2.830 99 F HA -0.119 4.408 4.527 0.000 0.000 0.299 99 F C 0.438 176.316 175.800 0.129 0.000 1.029 99 F CA -0.290 57.737 58.000 0.045 0.000 0.815 99 F CB -0.594 38.403 39.000 -0.006 0.000 1.787 99 F HN 0.450 nan 8.300 nan 0.000 0.453 100 L N 1.446 122.757 121.223 0.148 0.000 2.131 100 L HA 0.034 4.375 4.340 0.000 0.000 0.210 100 L C 1.006 177.948 176.870 0.121 0.000 1.092 100 L CA 2.274 57.214 54.840 0.166 0.000 0.759 100 L CB -0.307 41.812 42.059 0.100 0.000 0.903 100 L HN 0.126 nan 8.230 nan 0.000 0.435 101 K N -0.991 119.392 120.400 -0.029 0.000 3.167 101 K HA 0.543 4.863 4.320 0.000 0.000 0.208 101 K C 0.235 176.683 176.600 -0.253 0.000 1.159 101 K CA 0.513 56.733 56.287 -0.112 0.000 1.018 101 K CB 0.773 33.212 32.500 -0.101 0.000 0.927 101 K HN 0.223 nan 8.250 nan 0.000 0.476 102 A N -0.181 122.426 122.820 -0.355 0.000 1.996 102 A HA 0.014 4.334 4.320 0.000 0.000 0.185 102 A C 1.494 178.891 177.584 -0.312 0.000 1.803 102 A CA -0.258 51.392 52.037 -0.646 0.000 1.335 102 A CB -0.306 17.705 19.000 -1.647 0.000 1.486 102 A HN 0.441 nan 8.150 nan 0.000 0.408 103 Y N -0.496 119.728 120.300 -0.126 0.000 2.231 103 Y HA 0.548 5.098 4.550 -0.000 0.000 0.294 103 Y C 0.213 176.175 175.900 0.102 0.000 1.120 103 Y CA 0.665 58.909 58.100 0.239 0.000 1.141 103 Y CB -0.066 38.611 38.460 0.363 0.000 1.022 103 Y HN -0.002 nan 8.280 nan 0.000 0.523 104 V N 1.461 120.760 119.914 -1.026 0.000 2.925 104 V HA 0.263 4.383 4.120 0.000 0.000 0.311 104 V C -1.276 174.544 176.094 -0.457 0.000 1.104 104 V CA -1.540 60.301 62.300 -0.765 0.000 0.954 104 V CB 1.730 32.954 31.823 -0.999 0.000 1.022 104 V HN 0.380 nan 8.190 nan 0.000 0.427 105 E N 1.754 121.799 120.200 -0.258 0.000 7.068 105 E HA -0.139 4.211 4.350 0.000 0.000 0.216 105 E C -0.450 176.055 176.600 -0.159 0.000 1.080 105 E CA 0.599 56.896 56.400 -0.171 0.000 1.549 105 E CB -0.883 28.727 29.700 -0.150 0.000 0.929 105 E HN 1.204 nan 8.360 nan 0.000 0.281 106 C N 0.207 119.423 119.300 -0.140 0.000 3.133 106 C HA 0.629 5.089 4.460 0.000 0.000 0.370 106 C C 0.083 174.972 174.990 -0.168 0.000 2.940 106 C CA -0.181 58.737 59.018 -0.166 0.000 1.183 106 C CB 0.663 28.296 27.740 -0.178 0.000 3.321 106 C HN 0.855 nan 8.230 nan 0.000 0.419 107 S N 1.039 116.602 115.700 -0.228 0.000 2.643 107 S HA 0.363 4.833 4.470 0.000 0.000 0.329 107 S C 0.642 175.146 174.600 -0.160 0.000 1.193 107 S CA 1.070 59.131 58.200 -0.231 0.000 1.293 107 S CB -0.453 62.535 63.200 -0.354 0.000 1.205 107 S HN 2.045 nan 8.310 nan 0.000 0.550 108 T N 0.687 115.170 114.554 -0.118 0.000 7.679 108 T HA -0.249 4.101 4.350 0.000 0.000 0.300 108 T C 0.126 174.789 174.700 -0.062 0.000 2.098 108 T CA 1.375 63.426 62.100 -0.083 0.000 3.313 108 T CB -1.696 67.126 68.868 -0.077 0.000 1.898 108 T HN 0.926 nan 8.240 nan 0.000 1.144 109 C N 1.898 121.158 119.300 -0.067 0.000 2.344 109 C HA 0.676 5.136 4.460 0.000 0.000 0.326 109 C C 1.025 175.987 174.990 -0.048 0.000 1.201 109 C CA -0.639 58.358 59.018 -0.035 0.000 1.410 109 C CB 1.153 28.894 27.740 0.002 0.000 2.070 109 C HN 0.503 nan 8.230 nan 0.000 0.445 110 K N 1.661 122.034 120.400 -0.044 0.000 2.313 110 K HA 0.083 4.403 4.320 0.000 0.000 0.215 110 K C 2.022 178.600 176.600 -0.036 0.000 1.109 110 K CA 0.392 56.646 56.287 -0.056 0.000 0.895 110 K CB 0.015 32.478 32.500 -0.061 0.000 1.234 110 K HN 0.691 nan 8.250 nan 0.000 0.463 111 S N 1.346 117.030 115.700 -0.025 0.000 2.264 111 S HA -0.253 4.217 4.470 0.000 0.000 0.361 111 S C 1.737 176.319 174.600 -0.030 0.000 1.089 111 S CA 2.310 60.495 58.200 -0.025 0.000 1.906 111 S CB -0.396 62.795 63.200 -0.014 0.000 1.538 111 S HN 0.353 nan 8.310 nan 0.000 0.491 112 L N -2.431 118.779 121.223 -0.022 0.000 2.463 112 L HA 0.202 4.542 4.340 0.000 0.000 0.208 112 L C 1.109 177.971 176.870 -0.012 0.000 1.082 112 L CA 0.126 54.957 54.840 -0.016 0.000 0.997 112 L CB -0.339 41.714 42.059 -0.010 0.000 1.953 112 L HN 0.190 nan 8.230 nan 0.000 0.499 113 D N 0.075 120.469 120.400 -0.009 0.000 2.256 113 D HA 0.121 4.761 4.640 0.000 0.000 0.279 113 D C 1.070 177.367 176.300 -0.004 0.000 1.209 113 D CA 1.582 55.579 54.000 -0.005 0.000 0.946 113 D CB 0.138 40.935 40.800 -0.005 0.000 0.914 113 D HN 0.279 nan 8.370 nan 0.000 0.278 114 T N -1.934 112.618 114.554 -0.004 0.000 1.999 114 T HA 0.504 4.854 4.350 0.000 0.000 0.176 114 T C -0.472 174.231 174.700 0.005 0.000 0.685 114 T CA -0.664 61.440 62.100 0.006 0.000 1.245 114 T CB 0.312 69.184 68.868 0.007 0.000 2.785 114 T HN 0.258 nan 8.240 nan 0.000 0.425 115 I N 0.341 120.910 120.570 -0.001 0.000 2.722 115 I HA 0.621 4.791 4.170 0.000 0.000 0.292 115 I C -2.046 174.008 176.117 -0.105 0.000 1.267 115 I CA -1.180 60.113 61.300 -0.012 0.000 1.036 115 I CB 1.759 39.807 38.000 0.080 0.000 1.281 115 I HN 0.642 nan 8.210 nan 0.000 0.423 116 L N 5.610 126.660 121.223 -0.289 0.000 2.192 116 L HA 0.645 4.985 4.340 0.000 0.000 0.250 116 L C -1.091 175.352 176.870 -0.712 0.000 1.114 116 L CA -0.839 53.764 54.840 -0.394 0.000 1.065 116 L CB 2.069 43.922 42.059 -0.343 0.000 1.609 116 L HN 0.598 nan 8.230 nan 0.000 0.495 117 K N -0.638 119.423 120.400 -0.564 0.000 2.522 117 K HA 0.599 4.919 4.320 0.000 0.000 0.275 117 K C -0.834 175.710 176.600 -0.094 0.000 1.006 117 K CA -0.772 55.297 56.287 -0.363 0.000 0.890 117 K CB 2.766 35.224 32.500 -0.070 0.000 1.475 117 K HN 0.231 nan 8.250 nan 0.000 0.441 118 K N -0.168 120.335 120.400 0.172 0.000 3.791 118 K HA 0.381 4.701 4.320 0.000 0.000 0.307 118 K C -0.253 176.358 176.600 0.019 0.000 1.022 118 K CA 0.290 56.646 56.287 0.116 0.000 1.527 118 K CB 0.340 32.962 32.500 0.204 0.000 3.340 118 K HN 0.676 nan 8.250 nan 0.000 1.013 119 E N -0.118 120.063 120.200 -0.032 0.000 2.957 119 E HA 0.297 4.647 4.350 0.000 0.000 0.169 119 E C 0.843 177.346 176.600 -0.161 0.000 0.757 119 E CA -0.460 55.896 56.400 -0.075 0.000 1.082 119 E CB 0.045 29.715 29.700 -0.051 0.000 1.896 119 E HN 0.123 nan 8.360 nan 0.000 0.365 120 K N 1.145 121.458 120.400 -0.144 0.000 1.995 120 K HA 0.090 4.410 4.320 0.000 0.000 0.217 120 K C 1.360 177.787 176.600 -0.287 0.000 1.030 120 K CA 0.829 57.010 56.287 -0.177 0.000 0.971 120 K CB -0.452 31.989 32.500 -0.099 0.000 0.775 120 K HN 0.083 nan 8.250 nan 0.000 0.446 121 K N 1.915 122.203 120.400 -0.187 0.000 2.589 121 K HA 0.151 4.471 4.320 0.000 0.000 0.204 121 K C -0.123 176.385 176.600 -0.153 0.000 1.029 121 K CA 0.110 56.300 56.287 -0.163 0.000 1.177 121 K CB -0.040 32.434 32.500 -0.044 0.000 0.902 121 K HN 0.083 nan 8.250 nan 0.000 0.501 122 S N -0.240 115.299 115.700 -0.268 0.000 2.538 122 S HA 0.365 4.835 4.470 0.000 0.000 0.288 122 S C -0.610 173.827 174.600 -0.272 0.000 1.108 122 S CA -0.751 57.367 58.200 -0.136 0.000 0.971 122 S CB 1.358 64.528 63.200 -0.050 0.000 1.041 122 S HN 0.305 nan 8.310 nan 0.000 0.483 123 W N 4.013 125.220 121.300 -0.155 0.000 1.948 123 W HA 0.217 4.877 4.660 0.000 0.000 0.335 123 W C -0.668 175.373 176.519 -0.797 0.000 0.753 123 W CA -0.760 56.315 57.345 -0.450 0.000 2.601 123 W CB -0.349 28.822 29.460 -0.481 0.000 2.143 123 W HN 1.004 nan 8.180 nan 0.000 0.636 124 Y N -0.626 119.744 120.300 0.117 0.000 2.845 124 Y HA -0.311 4.239 4.550 0.000 0.000 0.144 124 Y C 0.605 176.554 175.900 0.082 0.000 1.742 124 Y CA 0.111 58.258 58.100 0.078 0.000 1.074 124 Y CB -2.334 36.164 38.460 0.064 0.000 1.682 124 Y HN 0.280 nan 8.280 nan 0.000 0.320 125 I N -0.650 119.987 120.570 0.113 0.000 7.190 125 I HA -0.372 3.798 4.170 0.000 0.000 0.127 125 I C -0.082 176.055 176.117 0.034 0.000 1.500 125 I CA 1.417 62.761 61.300 0.074 0.000 2.399 125 I CB -0.316 37.739 38.000 0.091 0.000 2.977 125 I HN 0.792 nan 8.210 nan 0.000 0.271 126 V N 4.439 124.373 119.914 0.033 0.000 2.257 126 V HA 0.454 4.574 4.120 0.000 0.000 0.269 126 V C 0.476 176.590 176.094 0.034 0.000 1.040 126 V CA 0.439 62.748 62.300 0.014 0.000 0.813 126 V CB -0.044 31.780 31.823 0.002 0.000 1.065 126 V HN 1.021 nan 8.190 nan 0.000 0.457 127 C N 4.586 123.921 119.300 0.058 0.000 0.168 127 C HA -0.169 4.291 4.460 0.000 0.000 0.017 127 C C 0.535 175.576 174.990 0.086 0.000 0.171 127 C CA 0.083 59.143 59.018 0.070 0.000 0.499 127 C CB -1.463 26.295 27.740 0.030 0.000 3.212 127 C HN 1.420 nan 8.230 nan 0.000 1.118 128 L N -1.284 119.969 121.223 0.051 0.000 3.580 128 L HA -0.007 4.333 4.340 0.000 0.000 0.412 128 L C 0.622 177.508 176.870 0.027 0.000 1.158 128 L CA 1.713 56.577 54.840 0.040 0.000 0.941 128 L CB -1.910 40.179 42.059 0.050 0.000 1.956 128 L HN 1.440 nan 8.230 nan 0.000 0.542 129 A N -0.201 122.630 122.820 0.019 0.000 1.982 129 A HA 0.134 4.454 4.320 0.000 0.000 0.217 129 A C 1.663 179.250 177.584 0.004 0.000 1.457 129 A CA 0.948 52.990 52.037 0.009 0.000 0.654 129 A CB -0.338 18.664 19.000 0.004 0.000 1.150 129 A HN 1.073 nan 8.150 nan 0.000 0.509 130 C N -1.839 117.463 119.300 0.002 0.000 3.000 130 C HA 0.618 5.078 4.460 0.000 0.000 0.286 130 C C 1.413 176.404 174.990 0.001 0.000 1.343 130 C CA -0.421 58.597 59.018 -0.000 0.000 1.742 130 C CB -0.850 26.888 27.740 -0.004 0.000 2.200 130 C HN 1.798 nan 8.230 nan 0.000 0.621 131 G N 0.909 109.712 108.800 0.005 0.000 2.553 131 G HA2 0.296 4.256 3.960 0.000 0.000 0.242 131 G HA3 0.296 4.256 3.960 0.000 0.000 0.242 131 G C 0.258 175.160 174.900 0.003 0.000 1.277 131 G CA 0.621 45.725 45.100 0.006 0.000 0.910 131 G HN 2.611 nan 8.290 nan 0.000 0.576 132 A N -1.270 121.552 122.820 0.002 0.000 1.888 132 A HA 0.381 4.701 4.320 0.000 0.000 0.243 132 A C 0.281 177.865 177.584 -0.000 0.000 1.351 132 A CA 2.658 54.695 52.037 -0.000 0.000 0.702 132 A CB -1.679 17.319 19.000 -0.003 0.000 1.185 132 A HN 2.406 nan 8.150 nan 0.000 0.265 133 Q N 1.202 121.003 119.800 0.002 0.000 2.285 133 Q HA 0.692 5.032 4.340 0.000 0.000 0.269 133 Q C -0.023 175.978 176.000 0.001 0.000 1.030 133 Q CA -0.231 55.574 55.803 0.002 0.000 0.788 133 Q CB 1.301 30.044 28.738 0.008 0.000 1.266 133 Q HN 1.339 nan 8.270 nan 0.000 0.438 134 T N 1.977 116.530 114.554 -0.002 0.000 2.933 134 T HA 0.108 4.458 4.350 0.000 0.000 0.306 134 T C -1.964 172.737 174.700 0.001 0.000 1.045 134 T CA -0.648 61.451 62.100 -0.002 0.000 1.143 134 T CB 0.222 69.087 68.868 -0.005 0.000 1.003 134 T HN 0.487 nan 8.240 nan 0.000 0.540 135 P HA 0.178 nan 4.420 nan 0.000 0.196 135 P C 0.854 178.157 177.300 0.005 0.000 1.151 135 P CA 0.324 63.426 63.100 0.003 0.000 0.857 135 P CB -0.137 31.565 31.700 0.002 0.000 0.703 136 V N -2.332 117.584 119.914 0.004 0.000 0.690 136 V HA -0.338 3.782 4.120 0.000 0.000 0.092 136 V C 1.101 177.199 176.094 0.007 0.000 0.776 136 V CA 1.700 64.003 62.300 0.004 0.000 3.098 136 V CB -1.765 30.060 31.823 0.003 0.000 0.186 136 V HN 0.442 nan 8.190 nan 0.000 0.079 137 K N -0.854 119.552 120.400 0.009 0.000 2.503 137 K HA 0.198 4.518 4.320 0.000 0.000 0.153 137 K C -2.613 173.996 176.600 0.015 0.000 1.954 137 K CA 0.275 56.569 56.287 0.012 0.000 1.268 137 K CB 0.452 32.960 32.500 0.012 0.000 2.075 137 K HN 0.644 nan 8.250 nan 0.000 0.552 138 P HA 0.314 nan 4.420 nan 0.000 0.258 138 P C -1.297 176.009 177.300 0.010 0.000 1.647 138 P CA -0.080 63.029 63.100 0.015 0.000 1.099 138 P CB 0.783 32.491 31.700 0.014 0.000 1.604 139 L N 0.000 121.229 121.223 0.010 0.000 2.949 139 L HA 0.000 4.340 4.340 0.000 0.000 0.249 139 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 139 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502