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 3pu2_1_F DATA FIRST_RESID 16 DATA SEQUENCE EIQIGPGSAT RLEFRRHFAA TPEQLWAALT SPALLPAWLF ARGWPXTECV DATA SEQUENCE FEPHKGGLIR QVWTGPEGRT RGLTGRVILA EPPHRLIHSE LYXXXXXXXE DATA SEQUENCE TLVTLQLLPV EGGTELAXAV DYATPEARDA VAASAXATEX EEAYRHLDVX DATA SEQUENCE LAALE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.583 176.600 -0.028 0.000 1.382 16 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 16 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 17 I N -0.977 119.610 120.570 0.028 0.000 2.385 17 I HA 0.420 4.590 4.170 0.000 0.000 0.294 17 I C -0.574 175.598 176.117 0.091 0.000 0.988 17 I CA -0.933 60.406 61.300 0.065 0.000 1.265 17 I CB 1.266 39.370 38.000 0.173 0.000 1.388 17 I HN 0.398 nan 8.210 nan 0.000 0.480 18 Q N 5.647 125.496 119.800 0.081 0.000 2.256 18 Q HA 0.501 4.842 4.340 0.000 0.000 0.254 18 Q C -0.768 175.297 176.000 0.107 0.000 0.916 18 Q CA -0.763 55.082 55.803 0.069 0.000 0.932 18 Q CB 2.332 31.088 28.738 0.029 0.000 1.207 18 Q HN 0.544 nan 8.270 nan 0.000 0.426 19 I N 2.262 122.878 120.570 0.077 0.000 2.371 19 I HA 0.264 4.434 4.170 0.000 0.000 0.290 19 I C 0.864 176.953 176.117 -0.046 0.000 1.028 19 I CA 0.105 61.417 61.300 0.022 0.000 1.345 19 I CB 0.527 38.542 38.000 0.024 0.000 1.407 19 I HN 0.664 nan 8.210 nan 0.000 0.501 20 G N 7.184 115.914 108.800 -0.117 0.000 2.502 20 G HA2 0.491 4.451 3.960 0.000 0.000 0.305 20 G HA3 0.491 4.451 3.960 0.000 0.000 0.305 20 G C -1.198 173.643 174.900 -0.097 0.000 1.190 20 G CA -0.784 44.262 45.100 -0.090 0.000 0.933 20 G HN 0.474 nan 8.290 nan 0.000 0.503 21 P HA -0.053 nan 4.420 nan 0.000 0.214 21 P C 1.425 178.686 177.300 -0.065 0.000 1.163 21 P CA 1.863 64.931 63.100 -0.054 0.000 0.883 21 P CB -0.153 31.526 31.700 -0.035 0.000 0.788 22 G N 0.171 108.933 108.800 -0.063 0.000 2.531 22 G HA2 -0.088 3.872 3.960 0.000 0.000 0.274 22 G HA3 -0.088 3.872 3.960 0.000 0.000 0.274 22 G C -0.131 174.753 174.900 -0.027 0.000 1.159 22 G CA 0.952 46.019 45.100 -0.054 0.000 0.969 22 G HN 0.984 nan 8.290 nan 0.000 0.554 23 S N -2.818 112.871 115.700 -0.018 0.000 2.663 23 S HA 0.779 5.249 4.470 0.000 0.000 0.264 23 S C 1.036 175.634 174.600 -0.003 0.000 1.112 23 S CA 0.740 58.935 58.200 -0.007 0.000 0.823 23 S CB 0.755 63.958 63.200 0.004 0.000 1.111 23 S HN 2.482 nan 8.310 nan 0.000 0.476 24 A N 0.765 123.584 122.820 -0.002 0.000 2.139 24 A HA 0.113 4.433 4.320 0.000 0.000 0.221 24 A C 1.670 179.259 177.584 0.008 0.000 1.159 24 A CA 2.265 54.299 52.037 -0.005 0.000 0.662 24 A CB -1.287 17.712 19.000 -0.002 0.000 0.796 24 A HN 1.804 nan 8.150 nan 0.000 0.463 25 T N -4.441 110.139 114.554 0.043 0.000 3.209 25 T HA 0.436 4.787 4.350 0.000 0.000 0.295 25 T C 0.098 174.917 174.700 0.199 0.000 0.977 25 T CA -0.240 61.925 62.100 0.107 0.000 0.922 25 T CB -0.047 68.879 68.868 0.097 0.000 1.152 25 T HN 0.424 nan 8.240 nan 0.000 0.527 26 R N 0.872 121.455 120.500 0.138 0.000 2.548 26 R HA 0.659 4.999 4.340 0.000 0.000 0.280 26 R C -1.881 174.465 176.300 0.077 0.000 1.061 26 R CA -0.791 55.397 56.100 0.146 0.000 0.915 26 R CB 1.410 31.749 30.300 0.064 0.000 1.210 26 R HN 0.231 nan 8.270 nan 0.000 0.442 27 L N 3.134 124.422 121.223 0.108 0.000 2.334 27 L HA 0.551 4.891 4.340 0.000 0.000 0.276 27 L C -0.316 176.393 176.870 -0.269 0.000 1.014 27 L CA -0.776 53.997 54.840 -0.111 0.000 0.815 27 L CB 2.148 44.181 42.059 -0.043 0.000 1.268 27 L HN 0.654 nan 8.230 nan 0.000 0.428 28 E N 2.079 121.978 120.200 -0.503 0.000 2.266 28 E HA 0.626 4.976 4.350 0.000 0.000 0.268 28 E C -1.724 174.486 176.600 -0.650 0.000 0.879 28 E CA -0.573 55.598 56.400 -0.381 0.000 0.762 28 E CB 2.576 32.179 29.700 -0.161 0.000 1.199 28 E HN 0.210 nan 8.360 nan 0.000 0.422 29 F N 0.879 120.881 119.950 0.088 0.000 2.574 29 F HA 0.475 5.003 4.527 0.000 0.000 0.313 29 F C 0.040 175.881 175.800 0.069 0.000 1.130 29 F CA -0.811 57.245 58.000 0.094 0.000 0.936 29 F CB 1.737 40.829 39.000 0.154 0.000 1.219 29 F HN 0.103 nan 8.300 nan 0.000 0.445 30 R N 1.480 122.104 120.500 0.208 0.000 2.803 30 R HA 0.885 5.225 4.340 0.000 0.000 0.276 30 R C -1.154 175.147 176.300 0.001 0.000 0.978 30 R CA -1.431 54.722 56.100 0.089 0.000 0.939 30 R CB 2.771 33.101 30.300 0.049 0.000 1.179 30 R HN 0.632 nan 8.270 nan 0.000 0.472 31 R N 1.051 121.477 120.500 -0.123 0.000 2.647 31 R HA 0.140 4.480 4.340 0.000 0.000 0.260 31 R C -1.907 174.132 176.300 -0.435 0.000 1.154 31 R CA -0.620 55.275 56.100 -0.342 0.000 1.029 31 R CB 0.377 30.292 30.300 -0.642 0.000 1.262 31 R HN 0.705 nan 8.270 nan 0.000 0.437 32 H N 3.111 121.902 119.070 -0.465 0.000 2.551 32 H HA 0.624 5.180 4.556 0.000 0.000 0.358 32 H C -1.144 173.832 175.328 -0.586 0.000 1.151 32 H CA 0.297 56.131 56.048 -0.357 0.000 1.374 32 H CB 0.503 30.150 29.762 -0.191 0.000 1.473 32 H HN 0.424 nan 8.280 nan 0.000 0.574 33 F N 1.275 120.789 119.950 -0.726 0.000 2.574 33 F HA 0.432 4.959 4.527 0.000 0.000 0.313 33 F C -0.373 175.101 175.800 -0.543 0.000 1.130 33 F CA -0.912 56.792 58.000 -0.493 0.000 0.936 33 F CB 1.699 40.493 39.000 -0.344 0.000 1.219 33 F HN 0.719 nan 8.300 nan 0.000 0.445 34 A N 2.912 125.673 122.820 -0.099 0.000 2.805 34 A HA 0.766 5.086 4.320 0.000 0.000 0.301 34 A C -0.148 177.411 177.584 -0.042 0.000 1.557 34 A CA 0.559 52.553 52.037 -0.072 0.000 1.254 34 A CB -0.833 18.163 19.000 -0.007 0.000 1.114 34 A HN 1.229 nan 8.150 nan 0.000 0.553 35 A N 1.353 124.142 122.820 -0.053 0.000 2.569 35 A HA 0.663 4.983 4.320 0.000 0.000 0.292 35 A C -0.069 177.499 177.584 -0.027 0.000 1.032 35 A CA -0.054 51.956 52.037 -0.045 0.000 0.669 35 A CB -0.174 18.774 19.000 -0.086 0.000 1.290 35 A HN 1.490 nan 8.150 nan 0.000 0.422 36 T N 0.249 114.794 114.554 -0.015 0.000 2.913 36 T HA 0.515 4.865 4.350 0.000 0.000 0.297 36 T C -1.191 173.514 174.700 0.008 0.000 1.029 36 T CA -0.723 61.380 62.100 0.004 0.000 1.104 36 T CB 0.934 69.806 68.868 0.006 0.000 0.964 36 T HN 0.410 nan 8.240 nan 0.000 0.532 37 P HA -0.169 nan 4.420 nan 0.000 0.217 37 P C 1.049 178.389 177.300 0.067 0.000 1.151 37 P CA 1.295 64.427 63.100 0.054 0.000 0.849 37 P CB 0.179 31.922 31.700 0.072 0.000 0.787 38 E N 0.162 120.382 120.200 0.033 0.000 2.085 38 E HA -0.194 4.156 4.350 0.000 0.000 0.194 38 E C 2.381 179.032 176.600 0.085 0.000 0.994 38 E CA 1.390 57.815 56.400 0.042 0.000 0.801 38 E CB -0.803 28.898 29.700 0.002 0.000 0.743 38 E HN 0.463 nan 8.360 nan 0.000 0.453 39 Q N -0.482 119.336 119.800 0.029 0.000 2.083 39 Q HA -0.064 4.277 4.340 0.000 0.000 0.198 39 Q C 2.053 178.022 176.000 -0.052 0.000 0.969 39 Q CA 0.711 56.509 55.803 -0.008 0.000 0.838 39 Q CB -0.121 28.592 28.738 -0.041 0.000 0.900 39 Q HN 0.184 nan 8.270 nan 0.000 0.436 40 L N 0.471 121.651 121.223 -0.071 0.000 2.201 40 L HA -0.136 4.204 4.340 0.000 0.000 0.212 40 L C 1.721 178.533 176.870 -0.097 0.000 1.105 40 L CA 1.570 56.300 54.840 -0.184 0.000 0.775 40 L CB -0.617 41.332 42.059 -0.183 0.000 0.913 40 L HN 0.451 nan 8.230 nan 0.000 0.440 41 W N -0.002 121.226 121.300 -0.120 0.000 2.436 41 W HA -0.111 4.549 4.660 0.000 0.000 0.284 41 W C 2.018 178.502 176.519 -0.059 0.000 1.225 41 W CA 1.501 58.802 57.345 -0.073 0.000 1.271 41 W CB -0.097 29.328 29.460 -0.057 0.000 1.114 41 W HN 0.326 nan 8.180 nan 0.000 0.559 42 A N 0.777 123.644 122.820 0.079 0.000 1.929 42 A HA 0.043 4.363 4.320 0.000 0.000 0.216 42 A C 2.117 179.648 177.584 -0.089 0.000 1.176 42 A CA 1.935 53.985 52.037 0.021 0.000 0.628 42 A CB -1.093 17.941 19.000 0.057 0.000 0.816 42 A HN 0.219 nan 8.150 nan 0.000 0.444 43 A N -0.880 121.855 122.820 -0.142 0.000 2.067 43 A HA 0.241 4.561 4.320 0.000 0.000 0.217 43 A C 1.913 179.464 177.584 -0.055 0.000 1.156 43 A CA 0.989 52.934 52.037 -0.153 0.000 0.683 43 A CB -0.320 18.444 19.000 -0.394 0.000 0.808 43 A HN 0.436 nan 8.150 nan 0.000 0.455 44 L N -0.922 120.171 121.223 -0.217 0.000 2.513 44 L HA 0.047 4.387 4.340 0.000 0.000 0.222 44 L C 1.991 178.539 176.870 -0.537 0.000 1.096 44 L CA 1.341 56.050 54.840 -0.218 0.000 0.857 44 L CB 0.336 42.233 42.059 -0.269 0.000 1.026 44 L HN 0.535 nan 8.230 nan 0.000 0.469 45 T N -5.909 108.309 114.554 -0.559 0.000 3.111 45 T HA 0.126 4.476 4.350 0.000 0.000 0.284 45 T C 0.501 175.052 174.700 -0.249 0.000 0.983 45 T CA -0.246 61.530 62.100 -0.541 0.000 0.900 45 T CB 0.380 68.948 68.868 -0.500 0.000 1.132 45 T HN -0.018 nan 8.240 nan 0.000 0.531 46 S N 2.071 117.648 115.700 -0.205 0.000 2.429 46 S HA 0.491 4.962 4.470 0.000 0.000 0.302 46 S C -2.029 172.516 174.600 -0.091 0.000 1.115 46 S CA -1.583 56.572 58.200 -0.073 0.000 1.095 46 S CB 1.488 64.675 63.200 -0.023 0.000 0.987 46 S HN -0.031 nan 8.310 nan 0.000 0.474 47 P HA 0.029 nan 4.420 nan 0.000 0.222 47 P C 1.098 178.368 177.300 -0.051 0.000 1.147 47 P CA 0.843 63.908 63.100 -0.058 0.000 0.790 47 P CB 0.124 31.816 31.700 -0.014 0.000 0.780 48 A N -1.162 121.644 122.820 -0.022 0.000 1.929 48 A HA -0.104 4.217 4.320 0.000 0.000 0.216 48 A C 1.858 179.447 177.584 0.009 0.000 1.176 48 A CA 1.405 53.437 52.037 -0.008 0.000 0.628 48 A CB -1.264 17.739 19.000 0.005 0.000 0.816 48 A HN 0.082 nan 8.150 nan 0.000 0.444 49 L N -0.932 120.306 121.223 0.026 0.000 2.168 49 L HA 0.127 4.468 4.340 0.000 0.000 0.203 49 L C 2.309 179.282 176.870 0.171 0.000 1.078 49 L CA 0.889 55.790 54.840 0.102 0.000 0.780 49 L CB -0.915 41.206 42.059 0.103 0.000 0.939 49 L HN 0.285 nan 8.230 nan 0.000 0.451 50 L N -0.043 121.210 121.223 0.050 0.000 2.010 50 L HA -0.274 4.066 4.340 0.000 0.000 0.219 50 L C -0.250 176.455 176.870 -0.275 0.000 1.077 50 L CA 2.081 56.807 54.840 -0.190 0.000 0.773 50 L CB -1.678 40.194 42.059 -0.311 0.000 0.892 50 L HN 0.220 nan 8.230 nan 0.000 0.436 51 P HA -0.216 nan 4.420 nan 0.000 0.217 51 P C 1.197 178.542 177.300 0.075 0.000 1.148 51 P CA 1.835 64.886 63.100 -0.081 0.000 0.828 51 P CB -0.091 31.550 31.700 -0.098 0.000 0.783 52 A N -1.438 121.456 122.820 0.124 0.000 2.172 52 A HA -0.101 4.219 4.320 0.000 0.000 0.216 52 A C 1.657 179.500 177.584 0.430 0.000 1.154 52 A CA 1.099 53.283 52.037 0.246 0.000 0.701 52 A CB -1.255 17.865 19.000 0.200 0.000 0.789 52 A HN 0.490 nan 8.150 nan 0.000 0.465 53 W N -3.544 117.893 121.300 0.229 0.000 3.330 53 W HA 0.320 4.980 4.660 0.000 0.000 0.194 53 W C -0.441 176.111 176.519 0.054 0.000 1.041 53 W CA -0.235 57.175 57.345 0.110 0.000 1.399 53 W CB -0.308 29.189 29.460 0.062 0.000 0.694 53 W HN 0.078 nan 8.180 nan 0.000 0.832 54 L N 4.519 125.110 121.223 -1.053 0.000 2.387 54 L HA 0.361 4.701 4.340 0.000 0.000 0.267 54 L C -0.850 176.046 176.870 0.044 0.000 1.197 54 L CA -0.203 54.058 54.840 -0.966 0.000 1.070 54 L CB -1.292 39.985 42.059 -1.303 0.000 1.349 54 L HN 0.076 nan 8.230 nan 0.000 0.422 55 F N 2.006 122.009 119.950 0.088 0.000 2.807 55 F HA 0.885 5.412 4.527 0.000 0.000 0.316 55 F C -1.103 174.797 175.800 0.167 0.000 1.162 55 F CA -0.598 57.547 58.000 0.241 0.000 0.910 55 F CB 0.417 39.607 39.000 0.317 0.000 1.314 55 F HN 0.316 nan 8.300 nan 0.000 0.454 56 A N 0.235 123.235 122.820 0.300 0.000 2.586 56 A HA 0.896 5.216 4.320 0.000 0.000 0.290 56 A C 0.407 178.132 177.584 0.236 0.000 1.086 56 A CA -0.254 51.870 52.037 0.146 0.000 0.665 56 A CB 0.693 19.605 19.000 -0.147 0.000 1.279 56 A HN 2.636 nan 8.150 nan 0.000 0.423 57 R N -0.499 120.111 120.500 0.182 0.000 3.516 57 R HA 0.189 4.530 4.340 0.000 0.000 0.271 57 R C 2.037 178.617 176.300 0.467 0.000 1.098 57 R CA 2.168 58.400 56.100 0.221 0.000 0.732 57 R CB -2.547 27.778 30.300 0.042 0.000 1.152 57 R HN 3.042 nan 8.270 nan 0.000 0.455 58 G N -3.471 105.606 108.800 0.462 0.000 2.168 58 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 58 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 58 G C 0.015 175.114 174.900 0.333 0.000 0.997 58 G CA 0.530 45.846 45.100 0.359 0.000 0.708 58 G HN 1.364 nan 8.290 nan 0.000 0.520 59 W N 2.307 123.708 121.300 0.168 0.000 2.317 59 W HA 0.509 5.169 4.660 0.000 0.000 0.327 59 W C -1.092 175.529 176.519 0.169 0.000 1.036 59 W CA -2.465 54.962 57.345 0.137 0.000 1.419 59 W CB 0.659 30.193 29.460 0.123 0.000 1.253 59 W HN 0.060 nan 8.180 nan 0.000 0.392 63 E N -0.224 119.848 120.200 -0.213 0.000 2.290 63 E HA 0.571 4.922 4.350 0.000 0.000 0.274 63 E C -1.978 174.472 176.600 -0.251 0.000 0.889 63 E CA -0.853 55.437 56.400 -0.184 0.000 0.760 63 E CB 2.398 32.018 29.700 -0.135 0.000 1.206 63 E HN 0.365 nan 8.360 nan 0.000 0.419 64 C N 5.369 124.556 119.300 -0.188 0.000 2.679 64 C HA 0.539 5.000 4.460 0.000 0.000 0.354 64 C C -1.312 173.625 174.990 -0.088 0.000 1.067 64 C CA -0.251 58.657 59.018 -0.183 0.000 1.317 64 C CB 0.061 27.669 27.740 -0.220 0.000 1.843 64 C HN 0.501 nan 8.230 nan 0.000 0.459 65 V N 5.907 125.789 119.914 -0.054 0.000 2.513 65 V HA 0.706 4.826 4.120 0.000 0.000 0.299 65 V C -0.625 175.510 176.094 0.067 0.000 1.035 65 V CA -0.319 61.972 62.300 -0.016 0.000 0.889 65 V CB 1.807 33.599 31.823 -0.052 0.000 0.988 65 V HN 0.751 nan 8.190 nan 0.000 0.440 66 F N 3.244 123.109 119.950 -0.141 0.000 2.881 66 F HA 0.388 4.916 4.527 0.000 0.000 0.348 66 F C -0.356 175.350 175.800 -0.157 0.000 1.240 66 F CA -0.351 57.547 58.000 -0.170 0.000 1.130 66 F CB 1.550 40.443 39.000 -0.179 0.000 1.417 66 F HN 0.531 nan 8.300 nan 0.000 0.585 67 E N 7.166 127.181 120.200 -0.308 0.000 2.183 67 E HA 0.266 4.616 4.350 0.000 0.000 0.250 67 E C -2.484 173.803 176.600 -0.522 0.000 0.901 67 E CA -2.034 54.169 56.400 -0.329 0.000 0.741 67 E CB 1.252 30.705 29.700 -0.412 0.000 1.182 67 E HN 0.191 nan 8.360 nan 0.000 0.425 68 P HA -0.024 nan 4.420 nan 0.000 0.241 68 P C -1.331 176.024 177.300 0.093 0.000 1.760 68 P CA 0.221 63.319 63.100 -0.003 0.000 1.081 68 P CB -0.418 31.431 31.700 0.249 0.000 1.975 69 H N -1.463 117.636 119.070 0.049 0.000 3.068 69 H HA 0.380 4.936 4.556 0.000 0.000 0.342 69 H C -0.641 174.699 175.328 0.019 0.000 1.284 69 H CA -1.290 54.791 56.048 0.056 0.000 1.181 69 H CB 0.537 30.328 29.762 0.049 0.000 1.898 69 H HN -0.101 nan 8.280 nan 0.000 0.540 70 K N 0.684 121.218 120.400 0.222 0.000 2.543 70 K HA 0.165 4.485 4.320 0.000 0.000 0.279 70 K C 1.141 177.848 176.600 0.179 0.000 1.001 70 K CA 1.983 58.354 56.287 0.141 0.000 1.088 70 K CB -0.405 32.157 32.500 0.103 0.000 0.863 70 K HN 1.147 nan 8.250 nan 0.000 0.488 71 G N 2.477 111.324 108.800 0.077 0.000 2.267 71 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 71 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 71 G C 0.498 175.406 174.900 0.014 0.000 0.998 71 G CA 0.127 45.262 45.100 0.059 0.000 0.620 71 G HN 1.030 nan 8.290 nan 0.000 0.529 72 G N 0.026 108.780 108.800 -0.075 0.000 2.464 72 G HA2 0.464 4.424 3.960 0.000 0.000 0.231 72 G HA3 0.464 4.424 3.960 0.000 0.000 0.231 72 G C 0.158 174.894 174.900 -0.275 0.000 1.267 72 G CA 0.529 45.418 45.100 -0.352 0.000 0.863 72 G HN 1.263 nan 8.290 nan 0.000 0.559 73 L N 2.201 123.282 121.223 -0.238 0.000 2.334 73 L HA 0.680 5.020 4.340 0.000 0.000 0.277 73 L C -0.157 176.534 176.870 -0.299 0.000 1.075 73 L CA -0.554 54.164 54.840 -0.204 0.000 0.804 73 L CB 1.073 43.062 42.059 -0.116 0.000 1.174 73 L HN 0.428 nan 8.230 nan 0.000 0.438 74 I N 4.573 124.976 120.570 -0.278 0.000 2.465 74 I HA 0.542 4.712 4.170 0.000 0.000 0.291 74 I C -0.789 175.236 176.117 -0.153 0.000 1.014 74 I CA -0.806 60.310 61.300 -0.307 0.000 1.093 74 I CB 1.711 39.469 38.000 -0.403 0.000 1.267 74 I HN 0.586 nan 8.210 nan 0.000 0.431 75 R N 5.450 125.887 120.500 -0.105 0.000 2.518 75 R HA 0.428 4.768 4.340 0.000 0.000 0.287 75 R C -1.843 174.381 176.300 -0.126 0.000 1.135 75 R CA -0.527 55.517 56.100 -0.093 0.000 0.967 75 R CB 1.275 31.527 30.300 -0.080 0.000 1.212 75 R HN 0.594 nan 8.270 nan 0.000 0.422 76 Q N 2.403 122.104 119.800 -0.165 0.000 2.375 76 Q HA 0.752 5.092 4.340 0.000 0.000 0.271 76 Q C -1.165 174.623 176.000 -0.353 0.000 1.074 76 Q CA -1.307 54.265 55.803 -0.385 0.000 0.808 76 Q CB 3.281 31.717 28.738 -0.505 0.000 1.327 76 Q HN 0.342 nan 8.270 nan 0.000 0.441 77 V N 1.592 121.202 119.914 -0.507 0.000 2.777 77 V HA 0.478 4.598 4.120 0.000 0.000 0.306 77 V C -1.182 174.777 176.094 -0.225 0.000 1.112 77 V CA -0.861 61.341 62.300 -0.163 0.000 0.917 77 V CB 1.798 33.587 31.823 -0.057 0.000 1.018 77 V HN 0.700 nan 8.190 nan 0.000 0.426 78 W N 1.675 123.053 121.300 0.131 0.000 2.706 78 W HA 0.754 5.414 4.660 0.000 0.000 0.346 78 W C -0.234 176.419 176.519 0.224 0.000 1.071 78 W CA -0.516 56.944 57.345 0.192 0.000 1.206 78 W CB 2.628 32.269 29.460 0.302 0.000 1.413 78 W HN 0.415 nan 8.180 nan 0.000 0.542 79 T N 0.460 115.214 114.554 0.333 0.000 2.883 79 T HA 0.737 5.087 4.350 0.000 0.000 0.301 79 T C -0.286 174.256 174.700 -0.263 0.000 1.158 79 T CA -0.422 61.707 62.100 0.049 0.000 1.007 79 T CB 2.500 71.360 68.868 -0.014 0.000 1.186 79 T HN 0.648 nan 8.240 nan 0.000 0.499 80 G N 1.157 109.585 108.800 -0.619 0.000 2.682 80 G HA2 0.760 4.720 3.960 0.000 0.000 0.303 80 G HA3 0.760 4.720 3.960 0.000 0.000 0.303 80 G C -3.043 171.532 174.900 -0.542 0.000 1.341 80 G CA -1.135 43.482 45.100 -0.805 0.000 0.784 80 G HN 0.591 nan 8.290 nan 0.000 0.497 81 P HA 0.037 nan 4.420 nan 0.000 0.267 81 P C -0.299 176.867 177.300 -0.222 0.000 1.175 81 P CA 0.956 63.909 63.100 -0.245 0.000 0.763 81 P CB 0.727 32.317 31.700 -0.183 0.000 0.795 82 E N 0.540 120.659 120.200 -0.135 0.000 4.129 82 E HA -0.180 4.170 4.350 0.000 0.000 0.354 82 E C 1.060 177.610 176.600 -0.085 0.000 0.673 82 E CA 1.236 57.582 56.400 -0.090 0.000 1.347 82 E CB -2.312 27.346 29.700 -0.070 0.000 1.722 82 E HN 0.961 nan 8.360 nan 0.000 0.410 83 G N 1.595 110.327 108.800 -0.114 0.000 2.269 83 G HA2 -0.401 3.560 3.960 0.000 0.000 0.277 83 G HA3 -0.401 3.560 3.960 0.000 0.000 0.277 83 G C 0.241 175.110 174.900 -0.051 0.000 1.008 83 G CA 0.957 46.008 45.100 -0.083 0.000 0.774 83 G HN 0.401 nan 8.290 nan 0.000 0.511 84 R N 0.357 120.818 120.500 -0.064 0.000 2.202 84 R HA 0.483 4.823 4.340 0.000 0.000 0.334 84 R C 0.362 176.719 176.300 0.095 0.000 1.036 84 R CA 0.109 56.225 56.100 0.028 0.000 0.878 84 R CB 0.341 30.685 30.300 0.074 0.000 1.067 84 R HN 0.344 nan 8.270 nan 0.000 0.457 85 T N 0.772 115.405 114.554 0.133 0.000 2.816 85 T HA 0.428 4.778 4.350 0.000 0.000 0.282 85 T C 0.099 174.979 174.700 0.301 0.000 0.993 85 T CA -0.946 61.279 62.100 0.209 0.000 0.994 85 T CB 1.185 70.135 68.868 0.138 0.000 1.025 85 T HN 0.802 nan 8.240 nan 0.000 0.529 86 R N 0.024 120.750 120.500 0.377 0.000 2.659 86 R HA 0.589 4.930 4.340 0.000 0.000 0.290 86 R C -0.705 175.888 176.300 0.489 0.000 1.253 86 R CA -0.515 55.805 56.100 0.367 0.000 1.010 86 R CB 0.886 31.371 30.300 0.309 0.000 1.236 86 R HN 1.076 nan 8.270 nan 0.000 0.413 87 G N 2.618 111.642 108.800 0.373 0.000 2.733 87 G HA2 0.682 4.642 3.960 0.000 0.000 0.288 87 G HA3 0.682 4.642 3.960 0.000 0.000 0.288 87 G C -1.560 173.493 174.900 0.255 0.000 1.373 87 G CA -0.838 44.483 45.100 0.367 0.000 0.895 87 G HN 0.551 nan 8.290 nan 0.000 0.479 88 L N -2.287 119.017 121.223 0.134 0.000 2.327 88 L HA 0.980 5.320 4.340 0.000 0.000 0.258 88 L C -0.219 176.618 176.870 -0.055 0.000 1.024 88 L CA -0.973 53.836 54.840 -0.051 0.000 0.825 88 L CB 1.606 43.451 42.059 -0.357 0.000 1.386 88 L HN 0.502 nan 8.230 nan 0.000 0.417 89 T N -0.522 113.991 114.554 -0.069 0.000 2.907 89 T HA 0.957 5.307 4.350 0.000 0.000 0.292 89 T C -0.152 174.512 174.700 -0.059 0.000 1.043 89 T CA -0.253 61.812 62.100 -0.058 0.000 1.003 89 T CB 1.719 70.567 68.868 -0.034 0.000 1.084 89 T HN 1.187 nan 8.240 nan 0.000 0.483 90 G N 0.491 109.248 108.800 -0.072 0.000 2.606 90 G HA2 0.683 4.644 3.960 0.000 0.000 0.300 90 G HA3 0.683 4.644 3.960 0.000 0.000 0.300 90 G C -2.030 172.816 174.900 -0.090 0.000 1.360 90 G CA -0.870 44.201 45.100 -0.049 0.000 0.783 90 G HN 0.585 nan 8.290 nan 0.000 0.484 91 R N -0.727 119.736 120.500 -0.061 0.000 2.574 91 R HA 0.601 4.941 4.340 0.000 0.000 0.288 91 R C -0.817 175.442 176.300 -0.069 0.000 1.004 91 R CA -0.601 55.449 56.100 -0.083 0.000 0.895 91 R CB 1.882 32.157 30.300 -0.041 0.000 1.191 91 R HN 0.449 nan 8.270 nan 0.000 0.444 92 V N 6.363 126.191 119.914 -0.143 0.000 2.508 92 V HA 0.083 4.203 4.120 0.000 0.000 0.281 92 V C 1.112 177.197 176.094 -0.015 0.000 1.041 92 V CA -0.080 62.158 62.300 -0.103 0.000 1.016 92 V CB 0.984 32.677 31.823 -0.217 0.000 0.984 92 V HN 0.686 nan 8.190 nan 0.000 0.478 93 I N 5.360 125.950 120.570 0.034 0.000 2.494 93 I HA 0.180 4.350 4.170 0.000 0.000 0.250 93 I C 0.261 176.414 176.117 0.059 0.000 1.112 93 I CA 1.237 62.560 61.300 0.039 0.000 1.438 93 I CB -0.235 37.787 38.000 0.037 0.000 1.111 93 I HN 0.617 nan 8.210 nan 0.000 0.431 94 L N -1.747 119.527 121.223 0.084 0.000 2.643 94 L HA 0.842 5.182 4.340 0.000 0.000 0.256 94 L C -1.368 175.600 176.870 0.164 0.000 0.931 94 L CA -1.100 53.805 54.840 0.108 0.000 0.895 94 L CB 1.689 43.803 42.059 0.093 0.000 1.430 94 L HN -0.083 nan 8.230 nan 0.000 0.419 95 A N 1.955 124.889 122.820 0.191 0.000 2.402 95 A HA 0.826 5.146 4.320 0.000 0.000 0.291 95 A C -0.983 176.709 177.584 0.180 0.000 1.051 95 A CA -0.326 51.894 52.037 0.306 0.000 0.716 95 A CB 1.169 20.405 19.000 0.393 0.000 1.223 95 A HN 0.783 nan 8.150 nan 0.000 0.425 96 E N 3.918 124.174 120.200 0.094 0.000 2.489 96 E HA 0.292 4.643 4.350 0.000 0.000 0.232 96 E C -2.706 173.549 176.600 -0.574 0.000 0.990 96 E CA -1.851 54.484 56.400 -0.108 0.000 0.768 96 E CB 1.893 31.619 29.700 0.043 0.000 1.270 96 E HN 0.493 nan 8.360 nan 0.000 0.423 97 P HA 0.049 nan 4.420 nan 0.000 0.271 97 P C -2.136 174.460 177.300 -1.174 0.000 1.216 97 P CA -1.100 60.965 63.100 -1.725 0.000 0.771 97 P CB 1.114 31.935 31.700 -1.465 0.000 0.864 98 P HA 0.069 nan 4.420 nan 0.000 0.275 98 P C 0.758 177.775 177.300 -0.472 0.000 1.310 98 P CA 0.548 63.002 63.100 -1.078 0.000 0.904 98 P CB 0.091 31.488 31.700 -0.505 0.000 1.381 99 H N -0.579 118.413 119.070 -0.130 0.000 2.544 99 H HA 0.311 4.867 4.556 0.000 0.000 0.269 99 H C 0.733 176.168 175.328 0.178 0.000 0.970 99 H CA 0.111 56.197 56.048 0.064 0.000 1.219 99 H CB 0.690 30.462 29.762 0.017 0.000 1.421 99 H HN 0.102 nan 8.280 nan 0.000 0.555 100 R N 0.381 121.065 120.500 0.306 0.000 2.566 100 R HA 0.465 4.805 4.340 0.000 0.000 0.271 100 R C -2.253 174.335 176.300 0.480 0.000 1.071 100 R CA -0.751 55.568 56.100 0.364 0.000 0.915 100 R CB 2.178 32.627 30.300 0.247 0.000 1.228 100 R HN 0.139 nan 8.270 nan 0.000 0.449 101 L N 5.358 126.819 121.223 0.396 0.000 2.516 101 L HA 0.599 4.939 4.340 0.000 0.000 0.267 101 L C -1.723 175.294 176.870 0.245 0.000 0.957 101 L CA -0.359 54.686 54.840 0.343 0.000 0.860 101 L CB 1.833 44.039 42.059 0.244 0.000 1.265 101 L HN 0.621 nan 8.230 nan 0.000 0.403 102 I N 5.247 125.936 120.570 0.199 0.000 2.465 102 I HA 0.557 4.727 4.170 0.000 0.000 0.291 102 I C -0.920 175.282 176.117 0.141 0.000 1.014 102 I CA -0.572 60.802 61.300 0.124 0.000 1.093 102 I CB 1.635 39.683 38.000 0.079 0.000 1.267 102 I HN 0.672 nan 8.210 nan 0.000 0.431 103 H N 2.713 121.789 119.070 0.011 0.000 3.037 103 H HA 0.470 5.026 4.556 0.000 0.000 0.355 103 H C -1.490 173.817 175.328 -0.036 0.000 1.263 103 H CA -0.974 55.052 56.048 -0.037 0.000 1.129 103 H CB 1.520 31.231 29.762 -0.085 0.000 1.861 103 H HN 0.494 nan 8.280 nan 0.000 0.546 104 S N 1.163 116.885 115.700 0.037 0.000 2.554 104 S HA 0.411 4.881 4.470 0.000 0.000 0.278 104 S C -0.176 174.458 174.600 0.058 0.000 1.242 104 S CA -0.763 57.421 58.200 -0.026 0.000 1.051 104 S CB 2.064 65.257 63.200 -0.012 0.000 0.986 104 S HN 0.671 nan 8.310 nan 0.000 0.502 105 E N 0.521 120.711 120.200 -0.016 0.000 2.238 105 E HA 0.606 4.957 4.350 0.000 0.000 0.267 105 E C -1.798 174.768 176.600 -0.058 0.000 0.887 105 E CA -0.837 55.554 56.400 -0.014 0.000 0.769 105 E CB 1.725 31.402 29.700 -0.038 0.000 1.187 105 E HN 0.562 nan 8.360 nan 0.000 0.416 106 L N 4.303 125.466 121.223 -0.099 0.000 2.529 106 L HA 0.351 4.691 4.340 0.000 0.000 0.260 106 L C -1.662 175.185 176.870 -0.039 0.000 0.997 106 L CA -0.282 54.540 54.840 -0.030 0.000 0.885 106 L CB 0.337 42.397 42.059 0.002 0.000 1.185 106 L HN 0.500 nan 8.230 nan 0.000 0.442 116 T N 0.964 115.486 114.554 -0.054 0.000 2.952 116 T HA 0.716 5.066 4.350 0.000 0.000 0.286 116 T C -0.652 173.945 174.700 -0.173 0.000 1.024 116 T CA -0.876 61.117 62.100 -0.178 0.000 1.029 116 T CB 1.390 70.075 68.868 -0.306 0.000 1.094 116 T HN 0.268 nan 8.240 nan 0.000 0.515 117 L N 2.283 123.377 121.223 -0.216 0.000 2.345 117 L HA 0.611 4.951 4.340 0.000 0.000 0.274 117 L C -0.995 175.742 176.870 -0.223 0.000 0.999 117 L CA -0.621 54.107 54.840 -0.187 0.000 0.849 117 L CB 1.312 43.301 42.059 -0.115 0.000 1.220 117 L HN 0.674 nan 8.230 nan 0.000 0.422 118 V N 3.568 123.277 119.914 -0.342 0.000 2.465 118 V HA 0.539 4.659 4.120 0.000 0.000 0.279 118 V C 0.188 176.164 176.094 -0.197 0.000 1.045 118 V CA -0.286 61.829 62.300 -0.308 0.000 0.938 118 V CB 1.473 32.985 31.823 -0.519 0.000 0.986 118 V HN 0.799 nan 8.190 nan 0.000 0.467 119 T N 6.568 121.104 114.554 -0.030 0.000 2.812 119 T HA 0.657 5.007 4.350 0.000 0.000 0.282 119 T C -0.544 174.230 174.700 0.124 0.000 0.990 119 T CA -0.365 61.766 62.100 0.051 0.000 0.960 119 T CB 1.028 69.926 68.868 0.050 0.000 0.948 119 T HN 0.378 nan 8.240 nan 0.000 0.438 120 L N 3.250 124.574 121.223 0.167 0.000 2.319 120 L HA 0.570 4.910 4.340 0.000 0.000 0.281 120 L C -0.217 176.782 176.870 0.214 0.000 1.005 120 L CA -0.767 54.191 54.840 0.196 0.000 0.828 120 L CB 1.725 43.906 42.059 0.204 0.000 1.227 120 L HN 0.484 nan 8.230 nan 0.000 0.415 121 Q N 3.027 122.942 119.800 0.190 0.000 2.331 121 Q HA 0.640 4.980 4.340 0.000 0.000 0.267 121 Q C -1.534 174.579 176.000 0.188 0.000 1.006 121 Q CA -0.525 55.393 55.803 0.193 0.000 0.818 121 Q CB 1.892 30.718 28.738 0.146 0.000 1.276 121 Q HN 0.442 nan 8.270 nan 0.000 0.450 122 L N 5.293 126.647 121.223 0.218 0.000 2.294 122 L HA 0.496 4.836 4.340 0.000 0.000 0.283 122 L C -1.174 175.800 176.870 0.173 0.000 1.015 122 L CA -0.332 54.622 54.840 0.190 0.000 0.831 122 L CB 0.973 43.161 42.059 0.215 0.000 1.217 122 L HN 0.541 nan 8.230 nan 0.000 0.420 123 L N 1.648 122.951 121.223 0.133 0.000 2.362 123 L HA 0.813 5.153 4.340 0.000 0.000 0.275 123 L C -2.558 174.370 176.870 0.096 0.000 0.998 123 L CA -2.075 52.829 54.840 0.107 0.000 0.820 123 L CB 1.324 43.431 42.059 0.080 0.000 1.270 123 L HN 0.241 nan 8.230 nan 0.000 0.415 124 P HA 0.187 nan 4.420 nan 0.000 0.264 124 P C -0.776 176.569 177.300 0.075 0.000 1.193 124 P CA 0.076 63.222 63.100 0.078 0.000 0.763 124 P CB 1.133 32.870 31.700 0.062 0.000 0.810 125 V N 2.180 122.153 119.914 0.098 0.000 3.049 125 V HA 0.226 4.347 4.120 0.000 0.000 0.309 125 V C 0.095 176.252 176.094 0.106 0.000 1.148 125 V CA -0.925 61.429 62.300 0.091 0.000 0.990 125 V CB 2.285 34.172 31.823 0.107 0.000 1.039 125 V HN 0.464 nan 8.190 nan 0.000 0.430 126 E N 0.923 121.154 120.200 0.053 0.000 2.417 126 E HA 0.358 4.708 4.350 0.000 0.000 0.261 126 E C 0.982 177.631 176.600 0.081 0.000 1.000 126 E CA 1.326 57.755 56.400 0.048 0.000 0.919 126 E CB 0.637 30.341 29.700 0.008 0.000 0.955 126 E HN 1.015 nan 8.360 nan 0.000 0.455 127 G N 2.612 111.488 108.800 0.127 0.000 2.799 127 G HA2 -0.178 3.782 3.960 0.000 0.000 0.200 127 G HA3 -0.178 3.782 3.960 0.000 0.000 0.200 127 G C 0.506 175.523 174.900 0.194 0.000 1.206 127 G CA 0.057 45.286 45.100 0.216 0.000 0.827 127 G HN 1.001 nan 8.290 nan 0.000 0.511 128 G N -1.400 107.531 108.800 0.217 0.000 2.687 128 G HA2 0.527 4.487 3.960 0.000 0.000 0.106 128 G HA3 0.527 4.487 3.960 0.000 0.000 0.106 128 G C -0.679 174.268 174.900 0.078 0.000 1.082 128 G CA 1.193 46.336 45.100 0.072 0.000 1.394 128 G HN 1.257 nan 8.290 nan 0.000 0.627 129 T N 0.721 115.272 114.554 -0.006 0.000 2.900 129 T HA 0.638 4.988 4.350 0.000 0.000 0.295 129 T C -1.362 173.382 174.700 0.072 0.000 1.044 129 T CA -0.416 61.717 62.100 0.055 0.000 0.995 129 T CB 2.652 71.548 68.868 0.047 0.000 1.072 129 T HN 0.478 nan 8.240 nan 0.000 0.473 130 E N 1.771 122.051 120.200 0.133 0.000 2.171 130 E HA 0.507 4.857 4.350 0.000 0.000 0.271 130 E C -1.416 175.256 176.600 0.119 0.000 0.916 130 E CA -0.842 55.637 56.400 0.131 0.000 0.774 130 E CB 1.114 30.891 29.700 0.130 0.000 1.128 130 E HN 0.340 nan 8.360 nan 0.000 0.403 131 L N 4.488 125.773 121.223 0.104 0.000 2.264 131 L HA 0.536 4.876 4.340 0.000 0.000 0.287 131 L C -0.564 176.370 176.870 0.107 0.000 1.039 131 L CA -0.015 54.900 54.840 0.125 0.000 0.829 131 L CB 0.573 42.738 42.059 0.175 0.000 1.211 131 L HN 0.637 nan 8.230 nan 0.000 0.427 135 V N 2.666 122.628 119.914 0.080 0.000 2.448 135 V HA 0.478 4.598 4.120 0.000 0.000 0.295 135 V C -0.931 175.069 176.094 -0.158 0.000 1.025 135 V CA -0.708 61.544 62.300 -0.080 0.000 0.859 135 V CB 1.837 33.610 31.823 -0.083 0.000 0.988 135 V HN 0.828 nan 8.190 nan 0.000 0.431 136 D N 3.792 124.047 120.400 -0.241 0.000 2.280 136 D HA 0.421 5.061 4.640 0.000 0.000 0.236 136 D C -0.812 175.322 176.300 -0.276 0.000 1.082 136 D CA 0.048 53.969 54.000 -0.132 0.000 0.834 136 D CB 1.670 42.429 40.800 -0.068 0.000 1.100 136 D HN 0.432 nan 8.370 nan 0.000 0.486 137 Y N 0.257 120.571 120.300 0.024 0.000 2.453 137 Y HA 0.371 4.921 4.550 0.000 0.000 0.326 137 Y C 1.470 177.383 175.900 0.021 0.000 1.186 137 Y CA -0.925 57.192 58.100 0.029 0.000 1.200 137 Y CB 1.426 39.904 38.460 0.030 0.000 1.247 137 Y HN 0.432 nan 8.280 nan 0.000 0.482 138 A N 0.799 123.719 122.820 0.166 0.000 1.858 138 A HA -0.057 4.263 4.320 0.000 0.000 0.216 138 A C 1.054 178.694 177.584 0.093 0.000 1.190 138 A CA 1.989 54.085 52.037 0.099 0.000 0.617 138 A CB -0.902 18.147 19.000 0.081 0.000 0.827 138 A HN 0.722 nan 8.150 nan 0.000 0.443 139 T N -5.562 109.055 114.554 0.105 0.000 2.924 139 T HA 0.569 4.919 4.350 0.000 0.000 0.291 139 T C -2.483 172.248 174.700 0.053 0.000 1.045 139 T CA -1.739 60.400 62.100 0.065 0.000 1.015 139 T CB 1.875 70.770 68.868 0.044 0.000 1.103 139 T HN -0.077 nan 8.240 nan 0.000 0.496 140 P HA -0.055 nan 4.420 nan 0.000 0.222 140 P C 1.433 178.716 177.300 -0.028 0.000 1.147 140 P CA 0.678 63.779 63.100 0.002 0.000 0.790 140 P CB 0.150 31.851 31.700 0.001 0.000 0.780 141 E N -0.399 119.790 120.200 -0.020 0.000 2.230 141 E HA 0.001 4.351 4.350 0.000 0.000 0.192 141 E C 1.769 178.335 176.600 -0.056 0.000 0.987 141 E CA 0.935 57.313 56.400 -0.035 0.000 0.841 141 E CB -0.932 28.757 29.700 -0.017 0.000 0.783 141 E HN 0.114 nan 8.360 nan 0.000 0.481 142 A N 1.897 124.695 122.820 -0.036 0.000 2.014 142 A HA -0.048 4.272 4.320 0.000 0.000 0.218 142 A C 2.269 179.704 177.584 -0.248 0.000 1.163 142 A CA 0.822 52.834 52.037 -0.041 0.000 0.652 142 A CB -0.402 18.652 19.000 0.091 0.000 0.808 142 A HN -0.005 nan 8.150 nan 0.000 0.449 143 R N 0.188 120.502 120.500 -0.310 0.000 2.193 143 R HA -0.071 4.269 4.340 0.000 0.000 0.213 143 R C 0.753 176.843 176.300 -0.350 0.000 1.055 143 R CA 1.233 56.979 56.100 -0.590 0.000 0.995 143 R CB -0.470 29.648 30.300 -0.304 0.000 0.893 143 R HN 0.477 nan 8.270 nan 0.000 0.459 144 D N 0.375 120.656 120.400 -0.199 0.000 2.084 144 D HA -0.066 4.574 4.640 0.000 0.000 0.199 144 D C 1.693 177.915 176.300 -0.131 0.000 0.981 144 D CA 1.788 55.709 54.000 -0.132 0.000 0.841 144 D CB -0.448 40.302 40.800 -0.083 0.000 0.997 144 D HN 0.179 nan 8.370 nan 0.000 0.454 145 A N 0.604 123.354 122.820 -0.117 0.000 2.093 145 A HA -0.169 4.151 4.320 0.000 0.000 0.222 145 A C 2.376 179.890 177.584 -0.116 0.000 1.162 145 A CA 1.451 53.430 52.037 -0.097 0.000 0.655 145 A CB -0.520 18.437 19.000 -0.072 0.000 0.805 145 A HN 0.193 nan 8.150 nan 0.000 0.461 146 V N -1.339 118.471 119.914 -0.173 0.000 2.599 146 V HA 0.023 4.143 4.120 0.000 0.000 0.245 146 V C 2.711 178.743 176.094 -0.104 0.000 1.046 146 V CA 1.290 63.497 62.300 -0.154 0.000 1.065 146 V CB -0.750 30.937 31.823 -0.227 0.000 0.703 146 V HN 0.536 nan 8.190 nan 0.000 0.464 147 A N 0.157 122.908 122.820 -0.116 0.000 2.206 147 A HA 0.344 4.664 4.320 0.000 0.000 0.211 147 A C 1.805 179.361 177.584 -0.047 0.000 1.158 147 A CA 0.996 53.001 52.037 -0.054 0.000 0.761 147 A CB -0.320 18.641 19.000 -0.066 0.000 0.801 147 A HN 0.526 nan 8.150 nan 0.000 0.473 148 A N -0.271 122.510 122.820 -0.065 0.000 2.797 148 A HA 0.617 4.938 4.320 0.000 0.000 0.287 148 A C 0.515 178.062 177.584 -0.062 0.000 1.369 148 A CA 0.105 52.108 52.037 -0.057 0.000 0.968 148 A CB -0.325 18.640 19.000 -0.059 0.000 1.069 148 A HN 0.269 nan 8.150 nan 0.000 0.571 149 S N -1.433 114.230 115.700 -0.063 0.000 2.900 149 S HA 0.884 5.354 4.470 0.000 0.000 0.320 149 S C 0.084 174.642 174.600 -0.069 0.000 1.130 149 S CA 0.002 58.154 58.200 -0.080 0.000 0.863 149 S CB 1.437 64.572 63.200 -0.107 0.000 1.295 149 S HN 0.885 nan 8.310 nan 0.000 0.596 153 T N 0.863 115.350 114.554 -0.112 0.000 2.770 153 T HA 0.074 4.425 4.350 0.000 0.000 0.258 153 T C 0.985 175.588 174.700 -0.161 0.000 1.039 153 T CA 1.224 63.260 62.100 -0.108 0.000 1.143 153 T CB -0.124 68.690 68.868 -0.089 0.000 0.866 153 T HN 0.601 nan 8.240 nan 0.000 0.428 157 E N 0.597 120.663 120.200 -0.224 0.000 2.110 157 E HA -0.120 4.230 4.350 0.000 0.000 0.193 157 E C 1.755 178.034 176.600 -0.534 0.000 0.988 157 E CA 1.509 57.717 56.400 -0.319 0.000 0.804 157 E CB -0.068 29.462 29.700 -0.284 0.000 0.745 157 E HN 0.298 nan 8.360 nan 0.000 0.458 158 A N 0.123 122.688 122.820 -0.424 0.000 1.898 158 A HA -0.152 4.168 4.320 0.000 0.000 0.216 158 A C 1.831 179.460 177.584 0.076 0.000 1.181 158 A CA 1.197 53.062 52.037 -0.287 0.000 0.620 158 A CB -0.811 18.049 19.000 -0.234 0.000 0.819 158 A HN 0.385 nan 8.150 nan 0.000 0.442 159 Y N -0.253 120.136 120.300 0.148 0.000 2.333 159 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 159 Y C 2.451 178.433 175.900 0.137 0.000 1.144 159 Y CA 1.113 59.344 58.100 0.219 0.000 1.228 159 Y CB -0.585 37.982 38.460 0.177 0.000 0.985 159 Y HN 0.303 nan 8.280 nan 0.000 0.542 160 R N -0.728 119.848 120.500 0.127 0.000 2.092 160 R HA -0.135 4.206 4.340 0.000 0.000 0.231 160 R C 1.880 178.257 176.300 0.128 0.000 1.119 160 R CA 1.474 57.615 56.100 0.069 0.000 0.970 160 R CB -0.287 29.991 30.300 -0.038 0.000 0.864 160 R HN 0.515 nan 8.270 nan 0.000 0.440 161 H N -0.663 118.463 119.070 0.093 0.000 2.353 161 H HA -0.149 4.408 4.556 0.000 0.000 0.300 161 H C 1.926 177.334 175.328 0.133 0.000 1.090 161 H CA 1.112 57.209 56.048 0.081 0.000 1.327 161 H CB 0.127 29.865 29.762 -0.040 0.000 1.383 161 H HN 0.109 nan 8.280 nan 0.000 0.508 162 L N 1.144 122.525 121.223 0.263 0.000 2.093 162 L HA -0.157 4.183 4.340 0.000 0.000 0.208 162 L C 1.564 178.421 176.870 -0.022 0.000 1.085 162 L CA 1.593 56.394 54.840 -0.066 0.000 0.755 162 L CB -0.516 41.231 42.059 -0.519 0.000 0.904 162 L HN 0.172 nan 8.230 nan 0.000 0.435 163 D N -0.393 120.087 120.400 0.134 0.000 2.087 163 D HA -0.123 4.517 4.640 0.000 0.000 0.192 163 D C 1.263 177.607 176.300 0.073 0.000 0.993 163 D CA 1.213 55.291 54.000 0.130 0.000 0.828 163 D CB -0.321 40.559 40.800 0.134 0.000 0.968 163 D HN 0.171 nan 8.370 nan 0.000 0.448 167 A N 0.771 123.591 122.820 0.001 0.000 1.841 167 A HA -0.012 4.309 4.320 0.000 0.000 0.214 167 A C 2.331 179.923 177.584 0.013 0.000 1.195 167 A CA 2.232 54.276 52.037 0.013 0.000 0.611 167 A CB -0.753 18.263 19.000 0.026 0.000 0.835 167 A HN 0.385 nan 8.150 nan 0.000 0.443 168 A N -0.081 122.750 122.820 0.019 0.000 1.915 168 A HA -0.142 4.178 4.320 0.000 0.000 0.220 168 A C 1.386 178.978 177.584 0.013 0.000 1.198 168 A CA 1.454 53.503 52.037 0.021 0.000 0.647 168 A CB -1.019 17.999 19.000 0.030 0.000 0.825 168 A HN 0.506 nan 8.150 nan 0.000 0.456 169 L N 1.086 122.313 121.223 0.006 0.000 2.597 169 L HA 0.022 4.362 4.340 0.000 0.000 0.261 169 L C 0.702 177.573 176.870 0.001 0.000 1.389 169 L CA 0.269 55.110 54.840 0.001 0.000 1.203 169 L CB -1.338 40.716 42.059 -0.009 0.000 1.401 169 L HN 0.781 nan 8.230 nan 0.000 0.443 170 E N 0.000 120.203 120.200 0.006 0.000 2.725 170 E HA 0.000 4.350 4.350 0.000 0.000 0.291 170 E CA 0.000 56.404 56.400 0.006 0.000 0.976 170 E CB 0.000 29.703 29.700 0.004 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440