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 1h4r_1_B DATA FIRST_RESID 20 DATA SEQUENCE KTFTVRIVTM DAEMEFNCEM KWKGKDLFDL VCRTLGLRET WFFGLQYTIK DATA SEQUENCE DTVAWLKMDK KVLDHDVSKE EPVTFHFLAK FYPENAEEEL VQEITQHLFF DATA SEQUENCE LQVKKQILDE KIYCPPEASV LLASYAVQAK YGDYDPSVHK RGFLAQEELL DATA SEQUENCE PKRVINLYQM TPEMWEERIT AWYAEHRGRA RDEAEMEYLK IAQDLEMYGV DATA SEQUENCE NYFAIRNKKG TELLLGVDAL GLHIYDPENR LTPKISFPWN EIRNISYSDK DATA SEQUENCE EFTIKPLDKK IDVFKFNSSK LRVNKLILQL CIGNHDLFMR RRKA 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.571 176.600 -0.048 0.000 0.988 20 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 20 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 21 T N -0.713 113.817 114.554 -0.041 0.000 2.910 21 T HA 0.776 5.125 4.350 -0.001 0.000 0.287 21 T C -0.662 174.087 174.700 0.081 0.000 1.050 21 T CA -0.798 61.260 62.100 -0.070 0.000 1.011 21 T CB 1.062 69.823 68.868 -0.178 0.000 1.195 21 T HN 0.545 nan 8.240 nan 0.000 0.540 22 F N -1.448 118.483 119.950 -0.032 0.000 2.576 22 F HA 0.736 5.262 4.527 -0.001 0.000 0.313 22 F C -0.387 175.434 175.800 0.036 0.000 1.078 22 F CA -1.172 56.831 58.000 0.004 0.000 0.921 22 F CB 0.833 39.842 39.000 0.015 0.000 1.232 22 F HN 0.563 nan 8.300 nan 0.000 0.459 23 T N 2.724 117.356 114.554 0.131 0.000 2.851 23 T HA 0.507 4.856 4.350 -0.001 0.000 0.298 23 T C -0.310 174.463 174.700 0.121 0.000 0.977 23 T CA -0.295 61.839 62.100 0.057 0.000 1.126 23 T CB 1.094 69.999 68.868 0.062 0.000 0.916 23 T HN 0.540 nan 8.240 nan 0.000 0.529 24 V N 3.764 123.728 119.914 0.082 0.000 2.604 24 V HA 0.555 4.674 4.120 -0.001 0.000 0.305 24 V C 0.076 176.262 176.094 0.152 0.000 1.043 24 V CA -1.051 61.352 62.300 0.172 0.000 0.888 24 V CB 1.988 33.953 31.823 0.237 0.000 0.995 24 V HN 0.764 nan 8.190 nan 0.000 0.429 25 R N 4.540 125.105 120.500 0.109 0.000 2.387 25 R HA 0.640 4.980 4.340 -0.001 0.000 0.314 25 R C -1.439 174.922 176.300 0.103 0.000 0.958 25 R CA -0.558 55.575 56.100 0.055 0.000 0.846 25 R CB 1.066 31.361 30.300 -0.009 0.000 1.147 25 R HN 0.565 nan 8.270 nan 0.000 0.447 26 I N 5.589 126.226 120.570 0.110 0.000 2.378 26 I HA 0.282 4.451 4.170 -0.001 0.000 0.291 26 I C -0.490 175.639 176.117 0.020 0.000 0.992 26 I CA -0.889 60.504 61.300 0.154 0.000 1.154 26 I CB 1.732 39.901 38.000 0.282 0.000 1.315 26 I HN 0.402 nan 8.210 nan 0.000 0.448 27 V N 5.854 125.729 119.914 -0.066 0.000 2.328 27 V HA 0.374 4.494 4.120 -0.001 0.000 0.278 27 V C 0.689 176.788 176.094 0.008 0.000 1.021 27 V CA -0.473 61.736 62.300 -0.151 0.000 0.838 27 V CB 1.430 32.932 31.823 -0.536 0.000 0.999 27 V HN 0.930 nan 8.190 nan 0.000 0.447 28 T N 2.342 116.931 114.554 0.058 0.000 2.884 28 T HA 0.387 4.736 4.350 -0.001 0.000 0.277 28 T C 1.115 175.875 174.700 0.099 0.000 0.976 28 T CA -0.805 61.380 62.100 0.141 0.000 0.956 28 T CB 1.098 70.027 68.868 0.102 0.000 1.113 28 T HN 0.252 nan 8.240 nan 0.000 0.554 29 M N 0.475 120.135 119.600 0.100 0.000 2.460 29 M HA 0.011 4.490 4.480 -0.001 0.000 0.263 29 M C 1.156 177.474 176.300 0.029 0.000 1.071 29 M CA 1.029 56.355 55.300 0.043 0.000 1.096 29 M CB -1.270 31.326 32.600 -0.007 0.000 1.408 29 M HN 0.666 nan 8.290 nan 0.000 0.463 30 D N 0.117 120.549 120.400 0.054 0.000 2.197 30 D HA 0.267 4.906 4.640 -0.001 0.000 0.212 30 D C 0.554 176.881 176.300 0.045 0.000 0.963 30 D CA 0.805 54.852 54.000 0.078 0.000 0.864 30 D CB 0.772 41.641 40.800 0.115 0.000 1.009 30 D HN 0.264 nan 8.370 nan 0.000 0.479 31 A N -0.368 122.465 122.820 0.022 0.000 2.467 31 A HA 0.529 4.848 4.320 -0.001 0.000 0.301 31 A C -1.471 176.098 177.584 -0.024 0.000 1.126 31 A CA -0.659 51.376 52.037 -0.004 0.000 0.632 31 A CB 1.071 20.063 19.000 -0.014 0.000 1.331 31 A HN -0.082 nan 8.150 nan 0.000 0.482 32 E N -0.074 120.098 120.200 -0.045 0.000 2.256 32 E HA 0.713 5.062 4.350 -0.001 0.000 0.267 32 E C -0.710 175.831 176.600 -0.098 0.000 0.892 32 E CA -0.656 55.705 56.400 -0.065 0.000 0.775 32 E CB 2.281 31.942 29.700 -0.064 0.000 1.207 32 E HN 0.780 nan 8.360 nan 0.000 0.420 33 M N -0.595 118.928 119.600 -0.129 0.000 2.622 33 M HA 0.571 5.050 4.480 -0.001 0.000 0.276 33 M C -1.573 174.539 176.300 -0.312 0.000 1.265 33 M CA -0.810 54.337 55.300 -0.254 0.000 0.850 33 M CB 2.588 34.978 32.600 -0.350 0.000 1.720 33 M HN 0.284 nan 8.290 nan 0.000 0.465 34 E N 0.857 120.785 120.200 -0.453 0.000 2.256 34 E HA 0.763 5.113 4.350 -0.001 0.000 0.267 34 E C -1.979 174.264 176.600 -0.593 0.000 0.892 34 E CA -0.547 55.647 56.400 -0.343 0.000 0.775 34 E CB 2.830 32.432 29.700 -0.164 0.000 1.207 34 E HN 0.528 nan 8.360 nan 0.000 0.420 35 F N 0.526 120.468 119.950 -0.014 0.000 2.613 35 F HA 0.333 4.859 4.527 -0.001 0.000 0.314 35 F C 0.093 175.863 175.800 -0.049 0.000 1.075 35 F CA -1.161 56.832 58.000 -0.011 0.000 0.945 35 F CB 1.399 40.414 39.000 0.026 0.000 1.310 35 F HN 0.200 nan 8.300 nan 0.000 0.467 36 N N 1.095 119.881 118.700 0.144 0.000 2.415 36 N HA 0.150 4.889 4.740 -0.001 0.000 0.246 36 N C -1.041 174.377 175.510 -0.154 0.000 1.078 36 N CA -0.030 52.995 53.050 -0.042 0.000 0.942 36 N CB 1.249 39.700 38.487 -0.059 0.000 1.140 36 N HN 0.503 nan 8.380 nan 0.000 0.501 37 C N 2.518 121.589 119.300 -0.382 0.000 2.415 37 C HA 0.149 4.608 4.460 -0.001 0.000 0.369 37 C C 0.684 175.244 174.990 -0.716 0.000 1.279 37 C CA -0.696 58.004 59.018 -0.530 0.000 1.886 37 C CB -0.827 26.360 27.740 -0.921 0.000 2.468 37 C HN 0.587 nan 8.230 nan 0.000 0.553 38 E N 6.090 125.678 120.200 -1.020 0.000 2.417 38 E HA -0.024 4.325 4.350 -0.001 0.000 0.261 38 E C 1.096 177.579 176.600 -0.194 0.000 1.000 38 E CA -0.076 55.857 56.400 -0.778 0.000 0.919 38 E CB 0.593 29.498 29.700 -1.326 0.000 0.955 38 E HN 0.680 nan 8.360 nan 0.000 0.455 39 M N 2.579 122.222 119.600 0.071 0.000 2.192 39 M HA -0.252 4.228 4.480 -0.001 0.000 0.256 39 M C 1.122 177.580 176.300 0.263 0.000 1.076 39 M CA 1.987 57.492 55.300 0.342 0.000 1.075 39 M CB -0.651 32.049 32.600 0.167 0.000 1.368 39 M HN 0.347 nan 8.290 nan 0.000 0.406 40 K N -2.136 118.346 120.400 0.137 0.000 2.358 40 K HA 0.032 4.351 4.320 -0.001 0.000 0.200 40 K C -0.048 176.704 176.600 0.254 0.000 1.030 40 K CA -0.494 55.888 56.287 0.158 0.000 1.097 40 K CB 0.340 32.897 32.500 0.095 0.000 0.862 40 K HN 0.098 nan 8.250 nan 0.000 0.534 41 W N 3.017 124.386 121.300 0.114 0.000 2.187 41 W HA 0.050 4.709 4.660 -0.001 0.000 0.348 41 W C 0.657 177.233 176.519 0.095 0.000 1.282 41 W CA -0.511 56.879 57.345 0.075 0.000 1.271 41 W CB 0.234 29.713 29.460 0.032 0.000 1.170 41 W HN -0.099 nan 8.180 nan 0.000 0.583 42 K N 0.652 121.209 120.400 0.262 0.000 2.148 42 K HA 0.386 4.705 4.320 -0.001 0.000 0.239 42 K C 1.350 178.002 176.600 0.086 0.000 1.018 42 K CA -0.124 56.260 56.287 0.162 0.000 0.923 42 K CB 0.566 33.131 32.500 0.108 0.000 1.117 42 K HN 0.528 nan 8.250 nan 0.000 0.477 43 G N 0.853 109.695 108.800 0.070 0.000 2.469 43 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.219 43 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.219 43 G C 1.415 176.301 174.900 -0.023 0.000 1.150 43 G CA 1.156 46.241 45.100 -0.026 0.000 0.763 43 G HN 0.636 nan 8.290 nan 0.000 0.561 44 K N 0.334 120.725 120.400 -0.015 0.000 2.063 44 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 44 K C 2.051 178.590 176.600 -0.102 0.000 1.048 44 K CA 1.695 57.981 56.287 -0.003 0.000 0.928 44 K CB -0.159 32.335 32.500 -0.010 0.000 0.713 44 K HN 0.219 nan 8.250 nan 0.000 0.442 45 D N 0.873 121.111 120.400 -0.271 0.000 2.084 45 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 45 D C 1.984 177.841 176.300 -0.739 0.000 0.990 45 D CA 1.059 54.651 54.000 -0.681 0.000 0.826 45 D CB -0.260 39.812 40.800 -1.213 0.000 0.971 45 D HN 0.180 nan 8.370 nan 0.000 0.453 46 L N 0.288 121.236 121.223 -0.458 0.000 2.046 46 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 46 L C 2.186 178.905 176.870 -0.253 0.000 1.077 46 L CA 1.327 55.978 54.840 -0.315 0.000 0.747 46 L CB -0.811 41.204 42.059 -0.074 0.000 0.896 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 F N 0.634 120.435 119.950 -0.249 0.000 2.102 47 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 47 F C 2.096 177.791 175.800 -0.175 0.000 1.105 47 F CA 2.040 59.957 58.000 -0.139 0.000 1.239 47 F CB -0.451 38.512 39.000 -0.061 0.000 0.991 47 F HN 0.207 nan 8.300 nan 0.000 0.474 48 D N 0.315 120.576 120.400 -0.231 0.000 2.144 48 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 48 D C 2.224 178.279 176.300 -0.409 0.000 0.984 48 D CA 1.331 55.138 54.000 -0.321 0.000 0.834 48 D CB -0.639 40.036 40.800 -0.207 0.000 0.955 48 D HN 0.345 nan 8.370 nan 0.000 0.465 49 L N 0.529 121.466 121.223 -0.477 0.000 2.017 49 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 49 L C 2.153 178.667 176.870 -0.593 0.000 1.073 49 L CA 1.416 55.949 54.840 -0.513 0.000 0.745 49 L CB -0.616 41.073 42.059 -0.616 0.000 0.894 49 L HN -0.108 nan 8.230 nan 0.000 0.432 50 V N -0.802 118.694 119.914 -0.697 0.000 2.287 50 V HA -0.378 3.741 4.120 -0.001 0.000 0.248 50 V C 2.675 178.421 176.094 -0.579 0.000 1.053 50 V CA 2.015 63.934 62.300 -0.635 0.000 1.027 50 V CB -1.015 30.489 31.823 -0.530 0.000 0.646 50 V HN 0.669 nan 8.190 nan 0.000 0.447 51 C N -0.324 118.598 119.300 -0.630 0.000 2.429 51 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 51 C C 2.893 177.668 174.990 -0.359 0.000 1.262 51 C CA 0.870 59.562 59.018 -0.544 0.000 1.733 51 C CB -1.219 26.182 27.740 -0.566 0.000 2.010 51 C HN 0.498 nan 8.230 nan 0.000 0.483 52 R N 0.315 120.633 120.500 -0.303 0.000 2.091 52 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 52 R C 2.160 178.365 176.300 -0.158 0.000 1.136 52 R CA 1.955 57.935 56.100 -0.199 0.000 0.959 52 R CB -0.899 29.299 30.300 -0.171 0.000 0.856 52 R HN 0.539 nan 8.270 nan 0.000 0.437 53 T N 1.601 116.060 114.554 -0.158 0.000 2.788 53 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 53 T C 1.769 176.408 174.700 -0.103 0.000 1.044 53 T CA 1.022 63.084 62.100 -0.064 0.000 1.139 53 T CB -0.064 68.857 68.868 0.088 0.000 0.867 53 T HN 0.157 nan 8.240 nan 0.000 0.454 54 L N 0.287 121.395 121.223 -0.192 0.000 2.478 54 L HA 0.220 4.559 4.340 -0.001 0.000 0.223 54 L C 1.884 178.662 176.870 -0.154 0.000 1.140 54 L CA 0.410 55.129 54.840 -0.201 0.000 0.842 54 L CB -0.555 41.298 42.059 -0.342 0.000 0.953 54 L HN 0.472 nan 8.230 nan 0.000 0.452 55 G N 1.244 109.957 108.800 -0.145 0.000 2.176 55 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.252 55 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.252 55 G C -0.105 174.729 174.900 -0.111 0.000 1.024 55 G CA 0.144 45.181 45.100 -0.106 0.000 0.755 55 G HN 0.273 nan 8.290 nan 0.000 0.507 56 L N -0.560 120.563 121.223 -0.166 0.000 2.272 56 L HA 0.710 5.049 4.340 -0.001 0.000 0.289 56 L C 1.307 178.080 176.870 -0.162 0.000 1.032 56 L CA -1.001 53.740 54.840 -0.165 0.000 0.810 56 L CB 0.631 42.537 42.059 -0.256 0.000 1.205 56 L HN 0.160 nan 8.230 nan 0.000 0.422 57 R N 2.162 122.591 120.500 -0.119 0.000 2.373 57 R HA 0.144 4.484 4.340 -0.001 0.000 0.221 57 R C -0.120 176.002 176.300 -0.298 0.000 0.893 57 R CA 0.001 56.026 56.100 -0.126 0.000 1.049 57 R CB 0.521 30.800 30.300 -0.035 0.000 1.119 57 R HN 0.637 nan 8.270 nan 0.000 0.535 58 E N 1.650 121.631 120.200 -0.365 0.000 2.261 58 E HA -0.010 4.339 4.350 -0.001 0.000 0.308 58 E C 0.540 176.600 176.600 -0.900 0.000 1.400 58 E CA 0.006 55.843 56.400 -0.938 0.000 1.542 58 E CB 0.507 30.107 29.700 -0.167 0.000 1.369 58 E HN 0.228 nan 8.360 nan 0.000 0.493 59 T N -2.257 111.813 114.554 -0.807 0.000 3.055 59 T HA -0.119 4.230 4.350 -0.001 0.000 0.265 59 T C 1.464 176.218 174.700 0.090 0.000 1.111 59 T CA 0.046 62.099 62.100 -0.078 0.000 1.118 59 T CB -0.383 68.547 68.868 0.105 0.000 0.909 59 T HN 0.606 nan 8.240 nan 0.000 0.501 60 W N 0.411 121.777 121.300 0.111 0.000 2.421 60 W HA 0.254 4.913 4.660 -0.001 0.000 0.270 60 W C 1.085 177.547 176.519 -0.096 0.000 1.233 60 W CA -0.366 56.924 57.345 -0.093 0.000 1.226 60 W CB -1.123 28.142 29.460 -0.325 0.000 1.121 60 W HN 0.099 nan 8.180 nan 0.000 0.579 61 F N -0.775 119.223 119.950 0.080 0.000 2.615 61 F HA 0.205 4.732 4.527 -0.001 0.000 0.297 61 F C 0.749 176.221 175.800 -0.546 0.000 1.124 61 F CA -0.462 57.465 58.000 -0.121 0.000 1.451 61 F CB -0.826 37.972 39.000 -0.337 0.000 1.103 61 F HN -0.285 nan 8.300 nan 0.000 0.569 62 F N -0.739 119.237 119.950 0.043 0.000 2.497 62 F HA 0.699 5.225 4.527 -0.001 0.000 0.331 62 F C 0.721 176.384 175.800 -0.229 0.000 1.060 62 F CA -0.908 56.974 58.000 -0.195 0.000 0.989 62 F CB 1.130 39.967 39.000 -0.272 0.000 1.245 62 F HN -0.193 nan 8.300 nan 0.000 0.486 63 G N 0.187 108.948 108.800 -0.064 0.000 2.645 63 G HA2 0.623 4.582 3.960 -0.001 0.000 0.292 63 G HA3 0.623 4.582 3.960 -0.001 0.000 0.292 63 G C -2.295 172.837 174.900 0.387 0.000 1.415 63 G CA -0.892 44.234 45.100 0.044 0.000 0.785 63 G HN 0.523 nan 8.290 nan 0.000 0.483 64 L N 1.073 122.545 121.223 0.415 0.000 2.298 64 L HA 0.493 4.832 4.340 -0.001 0.000 0.284 64 L C 0.180 177.237 176.870 0.313 0.000 1.013 64 L CA -0.478 54.568 54.840 0.344 0.000 0.824 64 L CB 1.800 43.903 42.059 0.073 0.000 1.221 64 L HN 0.530 nan 8.230 nan 0.000 0.418 65 Q N 3.194 123.110 119.800 0.194 0.000 2.245 65 Q HA 0.469 4.808 4.340 -0.001 0.000 0.256 65 Q C -1.543 174.594 176.000 0.229 0.000 0.942 65 Q CA -0.618 55.069 55.803 -0.192 0.000 0.896 65 Q CB 1.842 30.122 28.738 -0.764 0.000 1.272 65 Q HN 0.522 nan 8.270 nan 0.000 0.442 66 Y N -1.215 119.061 120.300 -0.040 0.000 2.705 66 Y HA 0.773 5.322 4.550 -0.001 0.000 0.332 66 Y C -1.111 174.733 175.900 -0.093 0.000 1.157 66 Y CA -1.110 57.007 58.100 0.028 0.000 1.091 66 Y CB 1.066 39.631 38.460 0.174 0.000 1.301 66 Y HN 0.518 nan 8.280 nan 0.000 0.488 67 T N -0.255 114.268 114.554 -0.053 0.000 2.886 67 T HA 0.762 5.111 4.350 -0.001 0.000 0.292 67 T C -1.085 173.593 174.700 -0.035 0.000 1.012 67 T CA -0.580 61.428 62.100 -0.154 0.000 0.982 67 T CB 1.271 70.074 68.868 -0.108 0.000 1.018 67 T HN 0.704 nan 8.240 nan 0.000 0.451 68 I N 3.217 123.739 120.570 -0.079 0.000 2.382 68 I HA 0.412 4.581 4.170 -0.001 0.000 0.285 68 I C 0.499 176.616 176.117 -0.001 0.000 1.007 68 I CA -0.820 60.486 61.300 0.011 0.000 1.142 68 I CB 1.192 39.205 38.000 0.021 0.000 1.289 68 I HN 0.872 nan 8.210 nan 0.000 0.453 69 K N 3.254 123.662 120.400 0.014 0.000 1.957 69 K HA -0.224 4.096 4.320 -0.001 0.000 0.155 69 K C -0.142 176.453 176.600 -0.009 0.000 1.342 69 K CA 1.570 57.862 56.287 0.008 0.000 0.382 69 K CB -0.533 31.976 32.500 0.015 0.000 0.664 69 K HN 0.668 nan 8.250 nan 0.000 0.799 70 D N 1.381 121.775 120.400 -0.010 0.000 2.525 70 D HA 0.135 4.775 4.640 -0.001 0.000 0.229 70 D C -0.690 175.592 176.300 -0.030 0.000 1.202 70 D CA 0.372 54.359 54.000 -0.022 0.000 0.828 70 D CB 0.544 41.336 40.800 -0.014 0.000 1.008 70 D HN 0.190 nan 8.370 nan 0.000 0.493 71 T N 0.336 114.867 114.554 -0.038 0.000 2.841 71 T HA 0.235 4.585 4.350 -0.001 0.000 0.283 71 T C 0.307 174.934 174.700 -0.122 0.000 1.000 71 T CA -0.427 61.648 62.100 -0.042 0.000 0.977 71 T CB 2.972 71.841 68.868 0.002 0.000 0.979 71 T HN -0.240 nan 8.240 nan 0.000 0.446 72 V N 2.619 122.448 119.914 -0.142 0.000 2.843 72 V HA 0.586 4.705 4.120 -0.001 0.000 0.305 72 V C 0.400 176.271 176.094 -0.372 0.000 1.065 72 V CA 0.302 62.425 62.300 -0.296 0.000 1.116 72 V CB 0.954 32.615 31.823 -0.270 0.000 0.968 72 V HN 1.115 nan 8.190 nan 0.000 0.487 73 A N 4.661 127.072 122.820 -0.681 0.000 2.572 73 A HA 0.795 5.114 4.320 -0.001 0.000 0.295 73 A C -1.866 175.240 177.584 -0.797 0.000 1.072 73 A CA -0.689 50.947 52.037 -0.668 0.000 0.691 73 A CB 1.171 19.694 19.000 -0.796 0.000 1.291 73 A HN 0.766 nan 8.150 nan 0.000 0.404 74 W N 1.051 122.288 121.300 -0.104 0.000 2.632 74 W HA 0.609 5.268 4.660 -0.001 0.000 0.328 74 W C -0.052 176.610 176.519 0.239 0.000 1.044 74 W CA -0.579 56.799 57.345 0.055 0.000 1.225 74 W CB 1.419 30.856 29.460 -0.038 0.000 1.396 74 W HN 0.579 nan 8.180 nan 0.000 0.499 75 L N 3.553 125.005 121.223 0.383 0.000 2.525 75 L HA -0.015 4.325 4.340 -0.001 0.000 0.278 75 L C 0.252 177.215 176.870 0.154 0.000 1.218 75 L CA 0.230 55.089 54.840 0.032 0.000 0.878 75 L CB 0.179 42.006 42.059 -0.387 0.000 1.127 75 L HN 0.324 nan 8.230 nan 0.000 0.492 76 K N 3.261 123.898 120.400 0.396 0.000 2.205 76 K HA 0.213 4.532 4.320 -0.001 0.000 0.279 76 K C 0.796 177.483 176.600 0.144 0.000 1.027 76 K CA -0.374 56.074 56.287 0.267 0.000 0.932 76 K CB 1.025 33.695 32.500 0.283 0.000 1.032 76 K HN 0.421 nan 8.250 nan 0.000 0.466 77 M N 1.161 120.787 119.600 0.043 0.000 2.175 77 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 77 M C 0.021 176.347 176.300 0.043 0.000 1.063 77 M CA 1.603 56.905 55.300 0.005 0.000 1.119 77 M CB -0.315 32.264 32.600 -0.034 0.000 1.377 77 M HN 0.540 nan 8.290 nan 0.000 0.415 78 D N 0.428 120.861 120.400 0.056 0.000 2.325 78 D HA 0.096 4.735 4.640 -0.001 0.000 0.225 78 D C 0.461 176.805 176.300 0.073 0.000 1.096 78 D CA 0.246 54.278 54.000 0.054 0.000 0.844 78 D CB 0.423 41.244 40.800 0.035 0.000 0.925 78 D HN 0.300 nan 8.370 nan 0.000 0.513 79 K N 1.010 121.481 120.400 0.118 0.000 2.316 79 K HA 0.268 4.587 4.320 -0.001 0.000 0.251 79 K C -0.312 176.418 176.600 0.218 0.000 0.934 79 K CA -0.705 55.652 56.287 0.117 0.000 0.802 79 K CB 1.874 34.378 32.500 0.007 0.000 1.171 79 K HN -0.322 nan 8.250 nan 0.000 0.426 80 K N 2.064 122.564 120.400 0.167 0.000 2.489 80 K HA -0.041 4.278 4.320 -0.001 0.000 0.278 80 K C 1.174 177.971 176.600 0.329 0.000 1.000 80 K CA -0.295 56.121 56.287 0.216 0.000 1.012 80 K CB 0.762 33.358 32.500 0.160 0.000 0.903 80 K HN 0.366 nan 8.250 nan 0.000 0.485 81 V N 3.877 123.984 119.914 0.321 0.000 2.282 81 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 81 V C 1.961 178.256 176.094 0.335 0.000 1.057 81 V CA 1.789 64.275 62.300 0.310 0.000 1.032 81 V CB -0.485 31.571 31.823 0.388 0.000 0.645 81 V HN 0.673 nan 8.190 nan 0.000 0.447 82 L N -0.182 121.178 121.223 0.229 0.000 2.551 82 L HA -0.061 4.279 4.340 -0.001 0.000 0.228 82 L C 1.708 178.623 176.870 0.075 0.000 1.153 82 L CA 0.644 55.518 54.840 0.057 0.000 0.851 82 L CB -0.498 41.490 42.059 -0.118 0.000 0.959 82 L HN 0.344 nan 8.230 nan 0.000 0.451 83 D N -1.737 118.740 120.400 0.128 0.000 2.347 83 D HA -0.013 4.626 4.640 -0.001 0.000 0.213 83 D C 0.623 176.920 176.300 -0.005 0.000 0.985 83 D CA 0.501 54.525 54.000 0.041 0.000 0.879 83 D CB -0.034 40.767 40.800 0.001 0.000 0.919 83 D HN 0.301 nan 8.370 nan 0.000 0.526 84 H N 0.129 119.206 119.070 0.011 0.000 2.607 84 H HA 0.100 4.655 4.556 -0.001 0.000 0.367 84 H C 0.285 175.604 175.328 -0.014 0.000 1.181 84 H CA -0.086 55.957 56.048 -0.009 0.000 1.402 84 H CB 0.591 30.266 29.762 -0.146 0.000 1.474 84 H HN -0.252 nan 8.280 nan 0.000 0.596 85 D N 1.889 122.398 120.400 0.182 0.000 2.671 85 D HA 0.101 4.740 4.640 -0.001 0.000 0.228 85 D C -1.008 175.389 176.300 0.162 0.000 1.102 85 D CA 0.196 54.299 54.000 0.171 0.000 1.044 85 D CB -0.583 40.350 40.800 0.221 0.000 1.113 85 D HN 0.124 nan 8.370 nan 0.000 0.480 86 V N 0.956 120.891 119.914 0.034 0.000 2.962 86 V HA 0.383 4.502 4.120 -0.001 0.000 0.313 86 V C -0.238 175.839 176.094 -0.028 0.000 1.099 86 V CA -0.773 61.516 62.300 -0.019 0.000 0.971 86 V CB 2.225 33.936 31.823 -0.185 0.000 1.028 86 V HN 0.314 nan 8.190 nan 0.000 0.430 87 S N 4.414 120.094 115.700 -0.034 0.000 2.558 87 S HA 0.046 4.515 4.470 -0.001 0.000 0.293 87 S C 0.955 175.513 174.600 -0.070 0.000 1.292 87 S CA 0.330 58.506 58.200 -0.041 0.000 1.063 87 S CB 0.378 63.555 63.200 -0.039 0.000 0.831 87 S HN 0.869 nan 8.310 nan 0.000 0.499 88 K N 1.493 121.852 120.400 -0.069 0.000 2.400 88 K HA 0.104 4.423 4.320 -0.001 0.000 0.194 88 K C 0.452 176.999 176.600 -0.090 0.000 1.033 88 K CA 0.128 56.351 56.287 -0.108 0.000 1.021 88 K CB 0.166 32.604 32.500 -0.103 0.000 0.808 88 K HN 0.663 nan 8.250 nan 0.000 0.505 89 E N 2.563 122.731 120.200 -0.054 0.000 2.415 89 E HA -0.056 4.294 4.350 -0.001 0.000 0.263 89 E C -0.926 175.667 176.600 -0.013 0.000 0.995 89 E CA 0.044 56.425 56.400 -0.031 0.000 0.915 89 E CB 0.538 30.224 29.700 -0.023 0.000 0.951 89 E HN 0.177 nan 8.360 nan 0.000 0.449 90 E N 4.837 125.044 120.200 0.012 0.000 2.313 90 E HA 0.200 4.549 4.350 -0.001 0.000 0.276 90 E C -2.001 174.616 176.600 0.028 0.000 1.031 90 E CA -1.834 54.597 56.400 0.052 0.000 0.857 90 E CB 0.853 30.599 29.700 0.077 0.000 1.040 90 E HN 0.438 nan 8.360 nan 0.000 0.408 91 P HA 0.111 nan 4.420 nan 0.000 0.285 91 P C -0.630 176.688 177.300 0.030 0.000 1.259 91 P CA -0.422 62.711 63.100 0.056 0.000 0.794 91 P CB 0.914 32.633 31.700 0.032 0.000 0.940 92 V N 3.475 123.440 119.914 0.086 0.000 2.479 92 V HA 0.114 4.233 4.120 -0.001 0.000 0.281 92 V C 0.801 176.779 176.094 -0.194 0.000 1.031 92 V CA 0.586 62.864 62.300 -0.038 0.000 1.038 92 V CB 0.207 32.109 31.823 0.130 0.000 0.981 92 V HN 0.627 nan 8.190 nan 0.000 0.478 93 T N 6.497 120.831 114.554 -0.368 0.000 2.794 93 T HA 0.709 5.058 4.350 -0.001 0.000 0.280 93 T C -0.729 173.646 174.700 -0.541 0.000 0.987 93 T CA -0.056 61.862 62.100 -0.302 0.000 0.993 93 T CB 0.691 69.487 68.868 -0.120 0.000 0.939 93 T HN 0.322 nan 8.240 nan 0.000 0.449 94 F N 0.838 120.862 119.950 0.124 0.000 2.588 94 F HA 0.449 4.975 4.527 -0.001 0.000 0.314 94 F C 0.080 175.962 175.800 0.136 0.000 1.069 94 F CA -1.104 57.010 58.000 0.189 0.000 0.931 94 F CB 1.576 40.691 39.000 0.191 0.000 1.260 94 F HN 0.509 nan 8.300 nan 0.000 0.465 95 H N 1.330 120.584 119.070 0.307 0.000 2.519 95 H HA 0.282 4.837 4.556 -0.001 0.000 0.316 95 H C -1.067 174.434 175.328 0.288 0.000 1.065 95 H CA -0.656 55.524 56.048 0.221 0.000 1.264 95 H CB 0.939 30.754 29.762 0.089 0.000 1.413 95 H HN 0.446 nan 8.280 nan 0.000 0.465 96 F N 5.246 125.335 119.950 0.232 0.000 2.438 96 F HA 0.408 4.934 4.527 -0.001 0.000 0.360 96 F C -1.135 174.822 175.800 0.262 0.000 1.118 96 F CA -0.249 57.900 58.000 0.248 0.000 1.164 96 F CB -0.118 38.961 39.000 0.131 0.000 1.131 96 F HN 0.362 nan 8.300 nan 0.000 0.527 97 L N 4.675 125.879 121.223 -0.033 0.000 2.469 97 L HA 0.619 4.958 4.340 -0.001 0.000 0.256 97 L C -0.573 176.231 176.870 -0.109 0.000 1.006 97 L CA -1.491 53.371 54.840 0.038 0.000 0.832 97 L CB 1.939 44.102 42.059 0.173 0.000 1.421 97 L HN 0.581 nan 8.230 nan 0.000 0.410 98 A N 0.957 123.530 122.820 -0.412 0.000 2.454 98 A HA 0.195 4.515 4.320 -0.001 0.000 0.260 98 A C 0.671 177.830 177.584 -0.708 0.000 1.106 98 A CA 0.114 51.569 52.037 -0.969 0.000 0.780 98 A CB 0.352 18.397 19.000 -1.592 0.000 1.044 98 A HN 0.841 nan 8.150 nan 0.000 0.498 99 K N 1.598 121.435 120.400 -0.938 0.000 2.308 99 K HA 0.206 4.525 4.320 -0.001 0.000 0.197 99 K C -0.854 175.045 176.600 -1.167 0.000 1.049 99 K CA 0.567 56.053 56.287 -1.334 0.000 0.991 99 K CB 0.146 31.333 32.500 -2.188 0.000 0.836 99 K HN 0.614 nan 8.250 nan 0.000 0.500 100 F N -0.449 119.283 119.950 -0.362 0.000 2.577 100 F HA 0.404 4.930 4.527 -0.001 0.000 0.318 100 F C -0.776 174.999 175.800 -0.041 0.000 1.065 100 F CA -1.092 56.889 58.000 -0.032 0.000 0.929 100 F CB 1.148 40.204 39.000 0.094 0.000 1.237 100 F HN -0.206 nan 8.300 nan 0.000 0.468 101 Y N 1.445 121.999 120.300 0.423 0.000 2.485 101 Y HA 0.545 5.095 4.550 -0.001 0.000 0.345 101 Y C -2.288 173.739 175.900 0.212 0.000 0.998 101 Y CA -2.510 55.731 58.100 0.235 0.000 1.059 101 Y CB 1.390 39.914 38.460 0.106 0.000 1.234 101 Y HN 0.283 nan 8.280 nan 0.000 0.461 102 P HA 0.152 nan 4.420 nan 0.000 0.274 102 P C -0.303 177.109 177.300 0.186 0.000 1.246 102 P CA -0.153 63.029 63.100 0.137 0.000 0.795 102 P CB 1.424 33.015 31.700 -0.181 0.000 1.006 103 E N -0.023 120.276 120.200 0.164 0.000 2.112 103 E HA -0.077 4.272 4.350 -0.001 0.000 0.190 103 E C 0.463 177.093 176.600 0.050 0.000 0.979 103 E CA 0.890 57.367 56.400 0.128 0.000 0.814 103 E CB 0.025 29.783 29.700 0.097 0.000 0.762 103 E HN 0.385 nan 8.360 nan 0.000 0.460 104 N N -0.633 118.079 118.700 0.020 0.000 2.540 104 N HA 0.210 4.949 4.740 -0.001 0.000 0.275 104 N C -0.146 175.336 175.510 -0.046 0.000 1.053 104 N CA -0.005 53.030 53.050 -0.026 0.000 0.876 104 N CB 1.385 39.859 38.487 -0.022 0.000 1.284 104 N HN -0.019 nan 8.380 nan 0.000 0.518 105 A N 2.846 125.609 122.820 -0.096 0.000 1.940 105 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 105 A C 1.784 179.322 177.584 -0.077 0.000 1.176 105 A CA 1.706 53.660 52.037 -0.139 0.000 0.631 105 A CB -0.508 18.394 19.000 -0.163 0.000 0.814 105 A HN 0.813 nan 8.150 nan 0.000 0.446 106 E N -0.418 119.747 120.200 -0.059 0.000 2.106 106 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 106 E C 1.909 178.504 176.600 -0.010 0.000 0.984 106 E CA 1.236 57.614 56.400 -0.037 0.000 0.806 106 E CB -0.081 29.592 29.700 -0.045 0.000 0.750 106 E HN 0.757 nan 8.360 nan 0.000 0.458 107 E N -0.096 120.101 120.200 -0.005 0.000 2.076 107 E HA -0.124 4.225 4.350 -0.001 0.000 0.190 107 E C 1.889 178.520 176.600 0.052 0.000 0.979 107 E CA 1.002 57.412 56.400 0.016 0.000 0.807 107 E CB 0.162 29.867 29.700 0.008 0.000 0.761 107 E HN 0.325 nan 8.360 nan 0.000 0.454 108 E N 0.273 120.513 120.200 0.067 0.000 2.216 108 E HA 0.053 4.402 4.350 -0.001 0.000 0.192 108 E C 0.306 177.037 176.600 0.219 0.000 0.973 108 E CA 0.121 56.618 56.400 0.163 0.000 0.851 108 E CB 0.334 30.168 29.700 0.223 0.000 0.804 108 E HN 0.133 nan 8.360 nan 0.000 0.477 109 L N 2.414 123.698 121.223 0.101 0.000 2.328 109 L HA 0.126 4.466 4.340 -0.001 0.000 0.280 109 L C 0.894 177.839 176.870 0.125 0.000 1.111 109 L CA -0.420 54.490 54.840 0.117 0.000 0.909 109 L CB 0.877 42.929 42.059 -0.013 0.000 1.277 109 L HN -0.026 nan 8.230 nan 0.000 0.433 110 V N 1.546 121.561 119.914 0.168 0.000 2.649 110 V HA -0.072 4.047 4.120 -0.001 0.000 0.248 110 V C 1.228 177.385 176.094 0.105 0.000 1.054 110 V CA 0.994 63.369 62.300 0.125 0.000 1.073 110 V CB -0.352 31.552 31.823 0.137 0.000 0.699 110 V HN 0.741 nan 8.190 nan 0.000 0.463 111 Q N 0.058 119.931 119.800 0.122 0.000 2.259 111 Q HA 0.182 4.521 4.340 -0.001 0.000 0.246 111 Q C 1.070 177.129 176.000 0.098 0.000 0.920 111 Q CA -0.166 55.693 55.803 0.094 0.000 0.895 111 Q CB 1.665 30.453 28.738 0.084 0.000 1.220 111 Q HN 0.377 nan 8.270 nan 0.000 0.439 112 E N 1.663 121.904 120.200 0.068 0.000 2.077 112 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 112 E C 1.590 178.255 176.600 0.109 0.000 0.989 112 E CA 0.954 57.395 56.400 0.068 0.000 0.800 112 E CB 0.093 29.807 29.700 0.022 0.000 0.746 112 E HN 0.670 nan 8.360 nan 0.000 0.452 113 I N 0.860 121.480 120.570 0.084 0.000 2.208 113 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 113 I C 2.041 178.268 176.117 0.183 0.000 1.097 113 I CA 1.747 63.111 61.300 0.107 0.000 1.363 113 I CB -0.512 37.501 38.000 0.021 0.000 1.051 113 I HN 0.096 nan 8.210 nan 0.000 0.413 114 T N 0.343 115.013 114.554 0.193 0.000 2.708 114 T HA -0.208 4.141 4.350 -0.001 0.000 0.266 114 T C 1.820 176.783 174.700 0.439 0.000 1.037 114 T CA 1.784 64.091 62.100 0.345 0.000 1.146 114 T CB -0.290 68.792 68.868 0.356 0.000 0.865 114 T HN 0.487 nan 8.240 nan 0.000 0.435 115 Q N -0.134 119.847 119.800 0.303 0.000 2.096 115 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 115 Q C 2.245 178.452 176.000 0.344 0.000 0.982 115 Q CA 1.845 57.812 55.803 0.273 0.000 0.850 115 Q CB -0.285 28.546 28.738 0.154 0.000 0.901 115 Q HN 0.626 nan 8.270 nan 0.000 0.422 116 H N 0.594 119.788 119.070 0.208 0.000 2.321 116 H HA -0.057 4.498 4.556 -0.001 0.000 0.300 116 H C 1.765 177.265 175.328 0.287 0.000 1.087 116 H CA 1.516 57.693 56.048 0.216 0.000 1.319 116 H CB -0.131 29.706 29.762 0.125 0.000 1.379 116 H HN 0.117 nan 8.280 nan 0.000 0.501 117 L N -1.116 120.213 121.223 0.176 0.000 2.093 117 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 117 L C 2.093 179.014 176.870 0.085 0.000 1.085 117 L CA 0.812 55.698 54.840 0.077 0.000 0.755 117 L CB -0.440 41.712 42.059 0.155 0.000 0.904 117 L HN 0.238 nan 8.230 nan 0.000 0.435 118 F N -0.358 119.697 119.950 0.176 0.000 2.102 118 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 118 F C 2.406 178.282 175.800 0.127 0.000 1.105 118 F CA 1.827 59.902 58.000 0.125 0.000 1.239 118 F CB -0.601 38.462 39.000 0.104 0.000 0.991 118 F HN -0.012 nan 8.300 nan 0.000 0.474 119 F N 0.641 120.699 119.950 0.180 0.000 2.095 119 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 119 F C 1.959 177.694 175.800 -0.108 0.000 1.104 119 F CA 1.748 59.758 58.000 0.016 0.000 1.232 119 F CB -0.746 38.231 39.000 -0.040 0.000 0.987 119 F HN -0.118 nan 8.300 nan 0.000 0.475 120 L N -0.060 120.956 121.223 -0.345 0.000 2.056 120 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 120 L C 2.669 179.373 176.870 -0.278 0.000 1.078 120 L CA 1.776 56.340 54.840 -0.459 0.000 0.749 120 L CB -0.937 40.950 42.059 -0.287 0.000 0.901 120 L HN 0.316 nan 8.230 nan 0.000 0.433 121 Q N -0.012 119.710 119.800 -0.130 0.000 2.046 121 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 121 Q C 2.249 178.243 176.000 -0.010 0.000 0.975 121 Q CA 1.704 57.474 55.803 -0.056 0.000 0.836 121 Q CB 0.108 28.815 28.738 -0.051 0.000 0.896 121 Q HN 0.318 nan 8.270 nan 0.000 0.428 122 V N 1.031 120.980 119.914 0.058 0.000 2.453 122 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 122 V C 2.321 178.459 176.094 0.073 0.000 1.048 122 V CA 1.981 64.380 62.300 0.164 0.000 1.049 122 V CB -0.533 31.522 31.823 0.388 0.000 0.672 122 V HN 0.363 nan 8.190 nan 0.000 0.457 123 K N 0.472 120.777 120.400 -0.158 0.000 2.063 123 K HA -0.278 4.041 4.320 -0.001 0.000 0.208 123 K C 2.226 178.758 176.600 -0.113 0.000 1.048 123 K CA 1.858 58.009 56.287 -0.227 0.000 0.928 123 K CB -0.120 31.911 32.500 -0.781 0.000 0.713 123 K HN 0.237 nan 8.250 nan 0.000 0.442 124 K N 1.127 121.446 120.400 -0.135 0.000 2.057 124 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 124 K C 1.987 178.564 176.600 -0.039 0.000 1.049 124 K CA 1.697 57.935 56.287 -0.081 0.000 0.931 124 K CB -0.079 32.376 32.500 -0.075 0.000 0.714 124 K HN 0.268 nan 8.250 nan 0.000 0.440 125 Q N -0.299 119.493 119.800 -0.014 0.000 2.096 125 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 125 Q C 1.878 177.879 176.000 0.002 0.000 0.982 125 Q CA 1.386 57.190 55.803 0.001 0.000 0.850 125 Q CB -0.119 28.632 28.738 0.022 0.000 0.901 125 Q HN 0.270 nan 8.270 nan 0.000 0.422 126 I N 0.475 121.060 120.570 0.024 0.000 2.202 126 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 126 I C 2.196 178.300 176.117 -0.022 0.000 1.091 126 I CA 1.394 62.703 61.300 0.014 0.000 1.368 126 I CB -0.956 37.088 38.000 0.073 0.000 1.058 126 I HN 0.280 nan 8.210 nan 0.000 0.410 127 L N 0.216 121.425 121.223 -0.023 0.000 2.141 127 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 127 L C 1.431 178.269 176.870 -0.053 0.000 1.094 127 L CA 1.062 55.874 54.840 -0.046 0.000 0.763 127 L CB -0.483 41.545 42.059 -0.051 0.000 0.908 127 L HN 0.187 nan 8.230 nan 0.000 0.437 128 D N -0.080 120.294 120.400 -0.044 0.000 2.340 128 D HA -0.014 4.626 4.640 -0.001 0.000 0.220 128 D C 0.315 176.589 176.300 -0.042 0.000 1.039 128 D CA 0.162 54.136 54.000 -0.044 0.000 0.866 128 D CB 0.151 40.926 40.800 -0.041 0.000 0.913 128 D HN 0.236 nan 8.370 nan 0.000 0.523 129 E N -0.417 119.758 120.200 -0.040 0.000 2.694 129 E HA -0.221 4.129 4.350 -0.001 0.000 0.272 129 E C 0.934 177.518 176.600 -0.027 0.000 1.040 129 E CA 0.219 56.599 56.400 -0.033 0.000 0.809 129 E CB -0.442 29.239 29.700 -0.032 0.000 1.389 129 E HN 0.134 nan 8.360 nan 0.000 0.413 130 K N -0.274 120.110 120.400 -0.026 0.000 2.186 130 K HA 0.135 4.454 4.320 -0.001 0.000 0.202 130 K C 1.036 177.629 176.600 -0.011 0.000 1.052 130 K CA 0.761 57.031 56.287 -0.028 0.000 0.965 130 K CB 0.418 32.903 32.500 -0.026 0.000 0.746 130 K HN 0.326 nan 8.250 nan 0.000 0.457 131 I N 1.521 122.096 120.570 0.007 0.000 2.362 131 I HA 0.079 4.248 4.170 -0.001 0.000 0.289 131 I C -0.422 175.722 176.117 0.044 0.000 0.994 131 I CA -1.269 60.055 61.300 0.040 0.000 1.158 131 I CB 1.053 39.082 38.000 0.049 0.000 1.315 131 I HN -0.025 nan 8.210 nan 0.000 0.451 132 Y N 7.107 127.385 120.300 -0.037 0.000 2.717 132 Y HA 0.078 4.627 4.550 -0.001 0.000 0.330 132 Y C -0.199 175.684 175.900 -0.028 0.000 1.217 132 Y CA 0.071 58.146 58.100 -0.042 0.000 1.506 132 Y CB 0.599 39.031 38.460 -0.048 0.000 1.268 132 Y HN 0.626 nan 8.280 nan 0.000 0.561 133 C N 10.834 129.618 119.300 -0.860 0.000 2.505 133 C HA 0.543 5.002 4.460 -0.001 0.000 0.342 133 C C -2.541 171.945 174.990 -0.840 0.000 1.121 133 C CA -1.818 56.789 59.018 -0.685 0.000 1.306 133 C CB 0.500 28.048 27.740 -0.319 0.000 1.897 133 C HN 0.848 nan 8.230 nan 0.000 0.446 134 P HA 0.312 nan 4.420 nan 0.000 0.274 134 P C -2.234 174.934 177.300 -0.220 0.000 1.246 134 P CA -0.841 62.037 63.100 -0.369 0.000 0.795 134 P CB 0.491 32.126 31.700 -0.109 0.000 1.006 135 P HA -0.148 nan 4.420 nan 0.000 0.215 135 P C 1.376 178.669 177.300 -0.012 0.000 1.157 135 P CA 1.638 64.627 63.100 -0.184 0.000 0.863 135 P CB 0.021 31.388 31.700 -0.555 0.000 0.787 136 E N -0.114 120.126 120.200 0.067 0.000 2.072 136 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 136 E C 2.180 178.820 176.600 0.066 0.000 0.985 136 E CA 1.353 57.845 56.400 0.154 0.000 0.801 136 E CB -1.027 28.783 29.700 0.182 0.000 0.750 136 E HN 0.155 nan 8.360 nan 0.000 0.452 137 A N 1.631 124.442 122.820 -0.016 0.000 1.940 137 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 137 A C 2.439 179.949 177.584 -0.124 0.000 1.176 137 A CA 2.449 54.428 52.037 -0.096 0.000 0.631 137 A CB -0.695 18.230 19.000 -0.124 0.000 0.814 137 A HN 0.357 nan 8.150 nan 0.000 0.446 138 S N -0.569 115.070 115.700 -0.101 0.000 2.399 138 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 138 S C 1.725 176.307 174.600 -0.030 0.000 1.022 138 S CA 1.460 59.604 58.200 -0.092 0.000 0.983 138 S CB -0.752 62.382 63.200 -0.111 0.000 0.803 138 S HN 0.258 nan 8.310 nan 0.000 0.480 139 V N 1.546 121.485 119.914 0.042 0.000 2.379 139 V HA -0.018 4.101 4.120 -0.001 0.000 0.245 139 V C 2.467 178.567 176.094 0.010 0.000 1.044 139 V CA 1.475 63.849 62.300 0.124 0.000 1.036 139 V CB -0.819 31.176 31.823 0.286 0.000 0.664 139 V HN 0.488 nan 8.190 nan 0.000 0.453 140 L N -0.101 121.010 121.223 -0.187 0.000 2.017 140 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 140 L C 2.198 178.906 176.870 -0.271 0.000 1.073 140 L CA 1.903 56.392 54.840 -0.586 0.000 0.745 140 L CB -0.596 41.017 42.059 -0.744 0.000 0.894 140 L HN 0.194 nan 8.230 nan 0.000 0.432 141 L N -0.536 120.583 121.223 -0.172 0.000 2.012 141 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 141 L C 2.700 179.676 176.870 0.177 0.000 1.073 141 L CA 1.355 56.116 54.840 -0.131 0.000 0.748 141 L CB -1.022 40.806 42.059 -0.385 0.000 0.891 141 L HN 0.399 nan 8.230 nan 0.000 0.431 142 A N 0.156 123.041 122.820 0.108 0.000 1.940 142 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 142 A C 2.529 180.174 177.584 0.102 0.000 1.176 142 A CA 2.101 54.214 52.037 0.127 0.000 0.631 142 A CB -0.760 18.269 19.000 0.049 0.000 0.814 142 A HN 0.557 nan 8.150 nan 0.000 0.446 143 S N -1.535 114.202 115.700 0.062 0.000 2.399 143 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 143 S C 1.842 176.523 174.600 0.135 0.000 1.022 143 S CA 1.519 59.758 58.200 0.065 0.000 0.983 143 S CB -0.728 62.531 63.200 0.100 0.000 0.803 143 S HN 0.540 nan 8.310 nan 0.000 0.480 144 Y N 1.969 122.412 120.300 0.239 0.000 2.286 144 Y HA 0.368 4.917 4.550 -0.001 0.000 0.293 144 Y C 2.930 178.965 175.900 0.226 0.000 1.124 144 Y CA -0.030 58.181 58.100 0.185 0.000 1.178 144 Y CB -1.016 37.513 38.460 0.113 0.000 1.010 144 Y HN 0.382 nan 8.280 nan 0.000 0.536 145 A N -0.454 122.644 122.820 0.462 0.000 1.933 145 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 145 A C 2.383 180.097 177.584 0.217 0.000 1.175 145 A CA 1.948 54.210 52.037 0.376 0.000 0.628 145 A CB -1.142 18.050 19.000 0.320 0.000 0.814 145 A HN 0.232 nan 8.150 nan 0.000 0.444 146 V N -0.260 119.694 119.914 0.067 0.000 2.358 146 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 146 V C 2.730 178.789 176.094 -0.058 0.000 1.047 146 V CA 2.326 64.533 62.300 -0.155 0.000 1.035 146 V CB -0.751 30.694 31.823 -0.629 0.000 0.658 146 V HN 0.706 nan 8.190 nan 0.000 0.452 147 Q N 0.736 120.589 119.800 0.088 0.000 2.096 147 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 147 Q C 2.115 178.271 176.000 0.259 0.000 0.982 147 Q CA 2.352 58.361 55.803 0.342 0.000 0.850 147 Q CB -0.630 28.385 28.738 0.462 0.000 0.901 147 Q HN 0.598 nan 8.270 nan 0.000 0.422 148 A N 0.121 123.049 122.820 0.179 0.000 1.933 148 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 148 A C 2.040 179.699 177.584 0.125 0.000 1.175 148 A CA 1.782 53.865 52.037 0.078 0.000 0.628 148 A CB -0.492 18.452 19.000 -0.093 0.000 0.814 148 A HN 0.395 nan 8.150 nan 0.000 0.444 149 K N -2.410 118.110 120.400 0.200 0.000 2.128 149 K HA 0.004 4.324 4.320 -0.001 0.000 0.202 149 K C 1.385 178.055 176.600 0.117 0.000 1.050 149 K CA 0.936 57.323 56.287 0.168 0.000 0.966 149 K CB -0.109 32.524 32.500 0.223 0.000 0.759 149 K HN 0.448 nan 8.250 nan 0.000 0.454 150 Y N 0.145 120.514 120.300 0.114 0.000 2.478 150 Y HA 0.261 4.810 4.550 -0.002 0.000 0.261 150 Y C 1.133 177.189 175.900 0.260 0.000 1.127 150 Y CA 0.400 58.614 58.100 0.190 0.000 1.288 150 Y CB 0.682 39.234 38.460 0.155 0.000 1.084 150 Y HN 0.349 nan 8.280 nan 0.000 0.530 151 G N 0.371 109.403 108.800 0.386 0.000 2.593 151 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.237 151 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.237 151 G C -0.931 174.237 174.900 0.448 0.000 1.312 151 G CA -0.480 44.823 45.100 0.338 0.000 0.896 151 G HN 0.104 nan 8.290 nan 0.000 0.574 152 D N -0.055 120.535 120.400 0.317 0.000 2.488 152 D HA 0.348 4.987 4.640 -0.001 0.000 0.238 152 D C 0.618 177.057 176.300 0.231 0.000 1.138 152 D CA 0.222 54.362 54.000 0.234 0.000 0.873 152 D CB 0.280 41.161 40.800 0.134 0.000 1.183 152 D HN 0.530 nan 8.370 nan 0.000 0.458 153 Y N 2.097 122.201 120.300 -0.327 0.000 2.610 153 Y HA 0.138 4.687 4.550 -0.001 0.000 0.332 153 Y C -0.099 175.767 175.900 -0.057 0.000 1.201 153 Y CA 0.141 57.947 58.100 -0.490 0.000 1.465 153 Y CB 0.506 38.382 38.460 -0.974 0.000 1.283 153 Y HN 0.177 nan 8.280 nan 0.000 0.563 154 D N 8.618 128.801 120.400 -0.362 0.000 2.375 154 D HA 0.221 4.860 4.640 -0.001 0.000 0.241 154 D C -2.300 173.573 176.300 -0.712 0.000 1.361 154 D CA -1.934 51.761 54.000 -0.508 0.000 0.995 154 D CB 1.818 42.449 40.800 -0.282 0.000 1.312 154 D HN 0.330 nan 8.370 nan 0.000 0.576 155 P HA -0.141 nan 4.420 nan 0.000 0.223 155 P C 1.130 178.257 177.300 -0.290 0.000 1.144 155 P CA 0.745 63.522 63.100 -0.539 0.000 0.783 155 P CB 0.251 31.743 31.700 -0.346 0.000 0.771 156 S N -1.542 113.992 115.700 -0.276 0.000 2.446 156 S HA -0.002 4.467 4.470 -0.001 0.000 0.225 156 S C 1.796 176.277 174.600 -0.197 0.000 1.016 156 S CA 0.667 58.755 58.200 -0.187 0.000 0.943 156 S CB -1.015 62.092 63.200 -0.154 0.000 0.786 156 S HN 0.023 nan 8.310 nan 0.000 0.508 157 V N 0.749 120.475 119.914 -0.314 0.000 2.908 157 V HA 0.206 4.325 4.120 -0.001 0.000 0.240 157 V C 0.331 176.209 176.094 -0.361 0.000 1.117 157 V CA 0.475 62.564 62.300 -0.351 0.000 1.133 157 V CB -0.695 30.830 31.823 -0.496 0.000 0.857 157 V HN 0.542 nan 8.190 nan 0.000 0.478 158 H N 1.204 120.109 119.070 -0.275 0.000 2.820 158 H HA 0.393 4.948 4.556 -0.001 0.000 0.248 158 H C 0.135 175.207 175.328 -0.427 0.000 1.714 158 H CA -0.362 55.335 56.048 -0.585 0.000 1.334 158 H CB 0.201 29.323 29.762 -1.067 0.000 1.693 158 H HN 0.090 nan 8.280 nan 0.000 0.548 159 K N 1.595 121.984 120.400 -0.019 0.000 2.090 159 K HA 0.168 4.488 4.320 -0.001 0.000 0.250 159 K C 0.172 176.930 176.600 0.263 0.000 1.004 159 K CA -0.913 55.426 56.287 0.087 0.000 0.919 159 K CB 0.704 33.246 32.500 0.070 0.000 1.045 159 K HN 0.406 nan 8.250 nan 0.000 0.471 160 R N 0.992 121.628 120.500 0.227 0.000 2.486 160 R HA -0.055 4.284 4.340 -0.001 0.000 0.304 160 R C 0.251 176.703 176.300 0.252 0.000 0.913 160 R CA 1.800 58.050 56.100 0.249 0.000 1.124 160 R CB -0.826 29.566 30.300 0.153 0.000 0.891 160 R HN 0.901 nan 8.270 nan 0.000 0.410 161 G N 4.343 113.304 108.800 0.268 0.000 2.179 161 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 161 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 161 G C 0.375 175.390 174.900 0.192 0.000 0.990 161 G CA 0.250 45.455 45.100 0.175 0.000 0.646 161 G HN 0.759 nan 8.290 nan 0.000 0.517 162 F N 0.510 120.530 119.950 0.116 0.000 2.408 162 F HA 0.370 4.896 4.527 -0.001 0.000 0.300 162 F C 1.662 177.520 175.800 0.096 0.000 1.090 162 F CA 1.123 59.209 58.000 0.144 0.000 1.427 162 F CB -0.296 38.840 39.000 0.227 0.000 1.070 162 F HN 0.192 nan 8.300 nan 0.000 0.549 163 L N 0.314 121.173 121.223 -0.606 0.000 2.667 163 L HA 0.408 4.747 4.340 -0.001 0.000 0.232 163 L C 2.375 179.127 176.870 -0.198 0.000 1.138 163 L CA 0.314 54.839 54.840 -0.525 0.000 0.921 163 L CB -0.490 41.121 42.059 -0.747 0.000 1.180 163 L HN 0.249 nan 8.230 nan 0.000 0.487 164 A N 0.094 122.862 122.820 -0.087 0.000 2.084 164 A HA -0.204 4.115 4.320 -0.001 0.000 0.221 164 A C 1.921 179.495 177.584 -0.016 0.000 1.161 164 A CA 1.488 53.510 52.037 -0.026 0.000 0.653 164 A CB -0.195 18.816 19.000 0.019 0.000 0.802 164 A HN 0.565 nan 8.150 nan 0.000 0.457 165 Q N -0.486 119.313 119.800 -0.002 0.000 2.179 165 Q HA 0.142 4.481 4.340 -0.001 0.000 0.213 165 Q C -0.707 175.296 176.000 0.005 0.000 0.833 165 Q CA -0.220 55.588 55.803 0.009 0.000 0.990 165 Q CB 0.692 29.450 28.738 0.033 0.000 1.132 165 Q HN 0.518 nan 8.270 nan 0.000 0.493 166 E N 1.616 121.806 120.200 -0.017 0.000 2.216 166 E HA 0.122 4.471 4.350 -0.001 0.000 0.279 166 E C -0.822 175.752 176.600 -0.044 0.000 0.997 166 E CA -0.225 56.168 56.400 -0.011 0.000 0.817 166 E CB 1.514 31.203 29.700 -0.018 0.000 1.096 166 E HN 0.147 nan 8.360 nan 0.000 0.393 167 E N 3.912 124.092 120.200 -0.034 0.000 2.001 167 E HA 0.129 4.478 4.350 -0.001 0.000 0.279 167 E C 0.112 176.678 176.600 -0.056 0.000 1.045 167 E CA -0.000 56.366 56.400 -0.056 0.000 0.833 167 E CB 0.175 29.845 29.700 -0.049 0.000 1.077 167 E HN 0.457 nan 8.360 nan 0.000 0.397 168 L N 4.016 125.191 121.223 -0.080 0.000 2.749 168 L HA 0.259 4.598 4.340 -0.001 0.000 0.242 168 L C -0.375 176.451 176.870 -0.073 0.000 1.103 168 L CA -0.076 54.727 54.840 -0.061 0.000 0.906 168 L CB 0.428 42.444 42.059 -0.071 0.000 1.228 168 L HN 0.432 nan 8.230 nan 0.000 0.517 169 L N -0.333 120.808 121.223 -0.137 0.000 2.371 169 L HA 0.580 4.919 4.340 -0.001 0.000 0.262 169 L C -2.409 174.354 176.870 -0.178 0.000 1.006 169 L CA -1.990 52.743 54.840 -0.178 0.000 0.818 169 L CB 1.255 43.119 42.059 -0.325 0.000 1.354 169 L HN -0.289 nan 8.230 nan 0.000 0.415 170 P HA 0.218 nan 4.420 nan 0.000 0.271 170 P C 0.216 177.414 177.300 -0.171 0.000 1.216 170 P CA -0.253 62.761 63.100 -0.142 0.000 0.776 170 P CB 0.674 32.293 31.700 -0.134 0.000 0.881 171 K N 2.068 122.387 120.400 -0.134 0.000 2.103 171 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 171 K C 1.987 178.520 176.600 -0.112 0.000 1.048 171 K CA 1.298 57.508 56.287 -0.129 0.000 0.930 171 K CB -0.098 32.349 32.500 -0.088 0.000 0.716 171 K HN 0.379 nan 8.250 nan 0.000 0.444 172 R N 1.053 121.501 120.500 -0.087 0.000 2.127 172 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 172 R C 1.982 178.240 176.300 -0.071 0.000 1.134 172 R CA 1.047 57.114 56.100 -0.055 0.000 0.975 172 R CB -0.071 30.213 30.300 -0.027 0.000 0.865 172 R HN -0.001 nan 8.270 nan 0.000 0.447 173 V N 0.998 120.830 119.914 -0.135 0.000 2.453 173 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 173 V C 2.171 178.199 176.094 -0.111 0.000 1.048 173 V CA 1.109 63.308 62.300 -0.168 0.000 1.049 173 V CB -0.273 31.411 31.823 -0.232 0.000 0.672 173 V HN 0.285 nan 8.190 nan 0.000 0.457 174 I N 1.043 121.491 120.570 -0.203 0.000 2.361 174 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 174 I C 2.155 178.353 176.117 0.135 0.000 1.133 174 I CA 1.245 62.492 61.300 -0.090 0.000 1.413 174 I CB -1.560 36.300 38.000 -0.233 0.000 1.073 174 I HN 0.403 nan 8.210 nan 0.000 0.424 175 N N 0.839 119.569 118.700 0.051 0.000 2.309 175 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 175 N C 1.954 177.536 175.510 0.119 0.000 1.018 175 N CA 0.979 54.074 53.050 0.076 0.000 0.876 175 N CB -0.247 38.259 38.487 0.031 0.000 0.972 175 N HN 0.371 nan 8.380 nan 0.000 0.434 176 L N -0.804 120.489 121.223 0.116 0.000 2.270 176 L HA 0.023 4.363 4.340 -0.001 0.000 0.210 176 L C 0.001 177.079 176.870 0.348 0.000 1.104 176 L CA 0.621 55.546 54.840 0.142 0.000 0.804 176 L CB -0.089 41.976 42.059 0.011 0.000 0.937 176 L HN 0.045 nan 8.230 nan 0.000 0.450 177 Y N -0.139 120.307 120.300 0.243 0.000 2.409 177 Y HA 0.397 4.946 4.550 -0.001 0.000 0.339 177 Y C 0.026 176.022 175.900 0.161 0.000 1.033 177 Y CA -1.724 56.470 58.100 0.157 0.000 1.094 177 Y CB 1.390 39.882 38.460 0.053 0.000 1.210 177 Y HN -0.083 nan 8.280 nan 0.000 0.456 178 Q N 2.655 122.554 119.800 0.164 0.000 2.916 178 Q HA 0.403 4.742 4.340 -0.001 0.000 0.314 178 Q C -0.743 175.251 176.000 -0.011 0.000 1.194 178 Q CA 0.139 56.004 55.803 0.102 0.000 1.079 178 Q CB 0.305 29.077 28.738 0.057 0.000 1.322 178 Q HN 0.549 nan 8.270 nan 0.000 0.500 179 M N 0.180 119.756 119.600 -0.040 0.000 2.578 179 M HA 0.444 4.923 4.480 -0.001 0.000 0.321 179 M C 0.242 176.531 176.300 -0.018 0.000 1.182 179 M CA -0.822 54.328 55.300 -0.250 0.000 0.965 179 M CB 1.959 34.047 32.600 -0.854 0.000 1.694 179 M HN 0.339 nan 8.290 nan 0.000 0.461 180 T N -1.472 113.065 114.554 -0.028 0.000 2.828 180 T HA 0.256 4.605 4.350 -0.001 0.000 0.290 180 T C -2.214 172.591 174.700 0.175 0.000 1.019 180 T CA -1.425 60.721 62.100 0.077 0.000 1.031 180 T CB 0.403 69.287 68.868 0.028 0.000 1.001 180 T HN 0.353 nan 8.240 nan 0.000 0.531 181 P HA -0.125 nan 4.420 nan 0.000 0.215 181 P C 1.299 178.702 177.300 0.172 0.000 1.157 181 P CA 1.220 64.447 63.100 0.211 0.000 0.874 181 P CB -0.000 31.773 31.700 0.123 0.000 0.790 182 E N -1.011 119.252 120.200 0.106 0.000 2.085 182 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 182 E C 2.047 178.685 176.600 0.063 0.000 0.994 182 E CA 1.399 57.847 56.400 0.080 0.000 0.801 182 E CB -1.022 28.711 29.700 0.055 0.000 0.743 182 E HN 0.293 nan 8.360 nan 0.000 0.453 183 M N -1.340 118.268 119.600 0.013 0.000 2.175 183 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 183 M C 1.760 178.029 176.300 -0.051 0.000 1.063 183 M CA 1.304 56.561 55.300 -0.072 0.000 1.119 183 M CB -0.362 32.126 32.600 -0.186 0.000 1.377 183 M HN 0.164 nan 8.290 nan 0.000 0.415 184 W N 0.976 122.293 121.300 0.027 0.000 2.358 184 W HA -0.168 4.491 4.660 -0.001 0.000 0.303 184 W C 2.461 178.985 176.519 0.009 0.000 1.208 184 W CA 1.200 58.565 57.345 0.033 0.000 1.274 184 W CB -0.230 29.245 29.460 0.026 0.000 1.138 184 W HN 0.298 nan 8.180 nan 0.000 0.515 185 E N 0.719 121.056 120.200 0.227 0.000 2.077 185 E HA -0.297 4.052 4.350 -0.001 0.000 0.193 185 E C 2.031 178.689 176.600 0.097 0.000 0.989 185 E CA 1.603 58.064 56.400 0.103 0.000 0.800 185 E CB -0.203 29.532 29.700 0.058 0.000 0.746 185 E HN 0.367 nan 8.360 nan 0.000 0.452 186 E N 0.047 120.298 120.200 0.085 0.000 2.077 186 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 186 E C 2.170 178.787 176.600 0.028 0.000 0.989 186 E CA 0.763 57.191 56.400 0.047 0.000 0.800 186 E CB 0.103 29.811 29.700 0.012 0.000 0.746 186 E HN 0.074 nan 8.360 nan 0.000 0.452 187 R N 0.427 120.957 120.500 0.050 0.000 2.083 187 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 187 R C 2.446 178.832 176.300 0.144 0.000 1.137 187 R CA 1.234 57.379 56.100 0.075 0.000 0.951 187 R CB -0.793 29.578 30.300 0.118 0.000 0.851 187 R HN 0.399 nan 8.270 nan 0.000 0.434 188 I N 0.216 120.882 120.570 0.161 0.000 2.202 188 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 188 I C 2.123 178.310 176.117 0.118 0.000 1.091 188 I CA 1.469 62.858 61.300 0.147 0.000 1.368 188 I CB -0.605 37.433 38.000 0.063 0.000 1.058 188 I HN 0.118 nan 8.210 nan 0.000 0.410 189 T N 0.963 115.563 114.554 0.077 0.000 2.759 189 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 189 T C 2.074 176.691 174.700 -0.138 0.000 1.042 189 T CA 1.464 63.576 62.100 0.021 0.000 1.140 189 T CB -0.359 68.524 68.868 0.026 0.000 0.864 189 T HN 0.491 nan 8.240 nan 0.000 0.455 190 A N 0.409 123.165 122.820 -0.107 0.000 1.883 190 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 190 A C 2.113 179.563 177.584 -0.223 0.000 1.186 190 A CA 1.536 53.455 52.037 -0.198 0.000 0.624 190 A CB -1.160 17.705 19.000 -0.225 0.000 0.822 190 A HN 0.705 nan 8.150 nan 0.000 0.444 191 W N -2.015 119.178 121.300 -0.178 0.000 2.409 191 W HA -0.128 4.532 4.660 -0.001 0.000 0.299 191 W C 2.183 178.341 176.519 -0.602 0.000 1.203 191 W CA 1.034 58.204 57.345 -0.291 0.000 1.298 191 W CB -0.428 28.931 29.460 -0.169 0.000 1.127 191 W HN 0.529 nan 8.180 nan 0.000 0.528 192 Y N 1.329 121.462 120.300 -0.278 0.000 2.151 192 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 192 Y C 2.192 177.900 175.900 -0.320 0.000 1.166 192 Y CA 1.774 59.680 58.100 -0.322 0.000 1.163 192 Y CB -1.166 37.195 38.460 -0.165 0.000 0.974 192 Y HN -0.071 nan 8.280 nan 0.000 0.511 193 A N 0.153 122.698 122.820 -0.459 0.000 2.024 193 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 193 A C 2.007 179.481 177.584 -0.184 0.000 1.164 193 A CA 1.825 53.643 52.037 -0.366 0.000 0.643 193 A CB -0.657 18.151 19.000 -0.320 0.000 0.806 193 A HN 0.671 nan 8.150 nan 0.000 0.451 194 E N -1.037 119.028 120.200 -0.224 0.000 2.502 194 E HA -0.046 4.303 4.350 -0.001 0.000 0.194 194 E C 0.493 177.142 176.600 0.082 0.000 1.062 194 E CA 0.182 56.538 56.400 -0.073 0.000 0.867 194 E CB -0.004 29.686 29.700 -0.016 0.000 0.888 194 E HN 0.698 nan 8.360 nan 0.000 0.510 195 H N 0.171 119.303 119.070 0.104 0.000 2.529 195 H HA 0.194 4.750 4.556 -0.001 0.000 0.277 195 H C 0.178 175.586 175.328 0.134 0.000 1.004 195 H CA -0.142 55.998 56.048 0.153 0.000 1.167 195 H CB -0.118 29.759 29.762 0.190 0.000 1.445 195 H HN -0.067 nan 8.280 nan 0.000 0.554 196 R N 0.437 121.031 120.500 0.156 0.000 2.537 196 R HA 0.135 4.474 4.340 -0.001 0.000 0.281 196 R C 1.033 177.409 176.300 0.126 0.000 0.988 196 R CA 1.208 57.376 56.100 0.114 0.000 1.077 196 R CB 0.120 30.455 30.300 0.060 0.000 0.932 196 R HN 0.602 nan 8.270 nan 0.000 0.409 197 G N 2.666 111.538 108.800 0.121 0.000 2.176 197 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.232 197 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.232 197 G C -0.009 174.958 174.900 0.113 0.000 0.986 197 G CA -0.469 44.692 45.100 0.102 0.000 0.643 197 G HN 0.506 nan 8.290 nan 0.000 0.522 198 R N 0.952 121.542 120.500 0.151 0.000 2.254 198 R HA 0.634 4.974 4.340 -0.001 0.000 0.318 198 R C 0.733 177.106 176.300 0.123 0.000 1.031 198 R CA 0.323 56.507 56.100 0.140 0.000 0.905 198 R CB 1.343 31.755 30.300 0.186 0.000 1.050 198 R HN 0.485 nan 8.270 nan 0.000 0.456 199 A N 2.500 125.368 122.820 0.080 0.000 2.406 199 A HA 0.064 4.383 4.320 -0.001 0.000 0.243 199 A C 1.519 179.134 177.584 0.052 0.000 1.082 199 A CA -0.185 51.890 52.037 0.063 0.000 0.786 199 A CB 0.363 19.385 19.000 0.037 0.000 1.029 199 A HN 0.958 nan 8.150 nan 0.000 0.495 200 R N 0.200 120.724 120.500 0.040 0.000 2.112 200 R HA -0.227 4.113 4.340 -0.001 0.000 0.242 200 R C 1.499 177.768 176.300 -0.051 0.000 1.137 200 R CA 2.520 58.625 56.100 0.008 0.000 0.944 200 R CB -0.440 29.858 30.300 -0.004 0.000 0.857 200 R HN 0.938 nan 8.270 nan 0.000 0.435 201 D N -0.158 120.215 120.400 -0.045 0.000 2.178 201 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 201 D C 1.306 177.566 176.300 -0.067 0.000 0.980 201 D CA 1.331 55.295 54.000 -0.059 0.000 0.842 201 D CB -0.409 40.374 40.800 -0.029 0.000 0.948 201 D HN 0.524 nan 8.370 nan 0.000 0.472 202 E N 0.740 120.914 120.200 -0.043 0.000 2.072 202 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 202 E C 2.302 178.839 176.600 -0.105 0.000 0.985 202 E CA 1.099 57.468 56.400 -0.052 0.000 0.801 202 E CB -0.141 29.552 29.700 -0.010 0.000 0.750 202 E HN 0.411 nan 8.360 nan 0.000 0.452 203 A N 1.575 124.353 122.820 -0.070 0.000 1.902 203 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 203 A C 1.927 179.390 177.584 -0.202 0.000 1.181 203 A CA 1.460 53.460 52.037 -0.061 0.000 0.623 203 A CB -0.396 18.659 19.000 0.092 0.000 0.818 203 A HN 0.164 nan 8.150 nan 0.000 0.443 204 E N -1.415 118.591 120.200 -0.324 0.000 2.106 204 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 204 E C 1.947 178.457 176.600 -0.151 0.000 0.984 204 E CA 1.451 57.514 56.400 -0.562 0.000 0.806 204 E CB -0.216 29.005 29.700 -0.798 0.000 0.750 204 E HN 0.621 nan 8.360 nan 0.000 0.458 205 M N 1.101 120.624 119.600 -0.129 0.000 2.132 205 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 205 M C 1.682 177.887 176.300 -0.158 0.000 1.065 205 M CA 1.534 56.783 55.300 -0.083 0.000 1.122 205 M CB 0.092 32.647 32.600 -0.075 0.000 1.365 205 M HN -0.142 nan 8.290 nan 0.000 0.411 206 E N -0.849 119.152 120.200 -0.331 0.000 2.118 206 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 206 E C 2.010 178.281 176.600 -0.548 0.000 0.992 206 E CA 1.448 57.476 56.400 -0.620 0.000 0.804 206 E CB -0.905 28.039 29.700 -1.261 0.000 0.741 206 E HN 0.695 nan 8.360 nan 0.000 0.458 207 Y N 1.371 121.410 120.300 -0.435 0.000 2.097 207 Y HA -0.197 4.352 4.550 -0.002 0.000 0.282 207 Y C 2.283 178.162 175.900 -0.036 0.000 1.152 207 Y CA 1.511 59.563 58.100 -0.081 0.000 1.136 207 Y CB -0.421 38.191 38.460 0.253 0.000 0.975 207 Y HN -0.054 nan 8.280 nan 0.000 0.498 208 L N -0.078 121.291 121.223 0.244 0.000 2.083 208 L HA -0.259 4.081 4.340 -0.001 0.000 0.209 208 L C 2.397 179.203 176.870 -0.108 0.000 1.083 208 L CA 1.687 56.603 54.840 0.127 0.000 0.752 208 L CB -0.519 41.617 42.059 0.128 0.000 0.899 208 L HN 0.165 nan 8.230 nan 0.000 0.433 209 K N 0.117 120.431 120.400 -0.144 0.000 2.103 209 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 209 K C 2.005 178.480 176.600 -0.209 0.000 1.048 209 K CA 1.337 57.516 56.287 -0.181 0.000 0.930 209 K CB -0.138 32.258 32.500 -0.174 0.000 0.716 209 K HN 0.256 nan 8.250 nan 0.000 0.444 210 I N 0.490 120.921 120.570 -0.232 0.000 2.277 210 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 210 I C 2.443 178.402 176.117 -0.262 0.000 1.094 210 I CA 0.895 62.054 61.300 -0.235 0.000 1.393 210 I CB -0.299 37.547 38.000 -0.258 0.000 1.078 210 I HN 0.103 nan 8.210 nan 0.000 0.417 211 A N 1.031 123.673 122.820 -0.297 0.000 1.940 211 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 211 A C 2.285 179.593 177.584 -0.460 0.000 1.176 211 A CA 1.956 53.842 52.037 -0.252 0.000 0.631 211 A CB -0.876 18.084 19.000 -0.066 0.000 0.814 211 A HN 0.666 nan 8.150 nan 0.000 0.446 212 Q N -1.128 118.220 119.800 -0.753 0.000 2.437 212 Q HA -0.136 4.203 4.340 -0.001 0.000 0.210 212 Q C 0.329 176.007 176.000 -0.538 0.000 0.972 212 Q CA 1.381 56.414 55.803 -1.284 0.000 0.903 212 Q CB -0.252 27.936 28.738 -0.917 0.000 0.967 212 Q HN 0.472 nan 8.270 nan 0.000 0.486 213 D N 0.860 121.077 120.400 -0.305 0.000 2.348 213 D HA 0.132 4.771 4.640 -0.001 0.000 0.211 213 D C 0.261 176.515 176.300 -0.077 0.000 0.998 213 D CA 0.139 54.050 54.000 -0.149 0.000 0.873 213 D CB 0.184 40.914 40.800 -0.117 0.000 0.925 213 D HN 0.257 nan 8.370 nan 0.000 0.524 214 L N 1.308 122.488 121.223 -0.073 0.000 2.490 214 L HA 0.017 4.356 4.340 -0.001 0.000 0.274 214 L C 1.659 178.577 176.870 0.080 0.000 1.201 214 L CA -0.061 54.789 54.840 0.016 0.000 0.869 214 L CB 0.650 42.724 42.059 0.025 0.000 1.123 214 L HN -0.139 nan 8.230 nan 0.000 0.484 215 E N 2.079 122.339 120.200 0.100 0.000 2.160 215 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 215 E C 1.610 178.289 176.600 0.131 0.000 0.991 215 E CA 1.532 57.996 56.400 0.106 0.000 0.810 215 E CB -0.030 29.738 29.700 0.113 0.000 0.742 215 E HN 0.632 nan 8.360 nan 0.000 0.466 216 M N -0.270 119.421 119.600 0.152 0.000 2.495 216 M HA 0.041 4.520 4.480 -0.001 0.000 0.237 216 M C 0.151 176.503 176.300 0.088 0.000 1.131 216 M CA -0.173 55.221 55.300 0.157 0.000 1.032 216 M CB 0.311 33.007 32.600 0.161 0.000 1.513 216 M HN 0.060 nan 8.290 nan 0.000 0.488 217 Y N 1.652 121.928 120.300 -0.040 0.000 2.721 217 Y HA 0.228 4.777 4.550 -0.001 0.000 0.329 217 Y C 1.210 176.969 175.900 -0.237 0.000 1.211 217 Y CA 1.181 59.208 58.100 -0.122 0.000 1.512 217 Y CB 0.252 38.662 38.460 -0.085 0.000 1.249 217 Y HN 0.486 nan 8.280 nan 0.000 0.549 218 G N 3.737 111.916 108.800 -1.035 0.000 2.155 218 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 218 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 218 G C -0.527 174.098 174.900 -0.459 0.000 0.983 218 G CA 0.247 44.624 45.100 -1.205 0.000 0.676 218 G HN 0.761 nan 8.290 nan 0.000 0.528 219 V N 1.507 121.225 119.914 -0.326 0.000 2.407 219 V HA 0.366 4.485 4.120 -0.001 0.000 0.278 219 V C 0.135 176.008 176.094 -0.369 0.000 1.037 219 V CA -1.117 60.985 62.300 -0.330 0.000 0.900 219 V CB 1.545 33.046 31.823 -0.536 0.000 0.983 219 V HN 0.334 nan 8.190 nan 0.000 0.459 220 N N 4.323 122.874 118.700 -0.247 0.000 2.414 220 N HA 0.358 5.098 4.740 -0.001 0.000 0.256 220 N C -1.157 174.073 175.510 -0.467 0.000 1.029 220 N CA -0.202 52.716 53.050 -0.219 0.000 0.948 220 N CB 1.265 39.819 38.487 0.112 0.000 1.102 220 N HN 0.549 nan 8.380 nan 0.000 0.496 221 Y N 1.624 121.614 120.300 -0.515 0.000 2.334 221 Y HA 0.464 5.013 4.550 -0.001 0.000 0.328 221 Y C -0.181 175.206 175.900 -0.856 0.000 1.130 221 Y CA -0.552 57.257 58.100 -0.485 0.000 1.163 221 Y CB 0.957 39.198 38.460 -0.365 0.000 1.207 221 Y HN 0.321 nan 8.280 nan 0.000 0.471 222 F N 0.755 120.768 119.950 0.104 0.000 2.569 222 F HA 0.660 5.186 4.527 -0.001 0.000 0.312 222 F C -0.137 175.691 175.800 0.047 0.000 1.109 222 F CA -1.394 56.641 58.000 0.058 0.000 0.919 222 F CB 1.486 40.500 39.000 0.023 0.000 1.211 222 F HN 0.520 nan 8.300 nan 0.000 0.446 223 A N 4.440 127.385 122.820 0.208 0.000 2.409 223 A HA 0.727 5.046 4.320 -0.001 0.000 0.267 223 A C -0.278 177.411 177.584 0.175 0.000 1.127 223 A CA -0.143 51.981 52.037 0.145 0.000 0.795 223 A CB -0.237 18.827 19.000 0.107 0.000 1.061 223 A HN 0.791 nan 8.150 nan 0.000 0.502 224 I N -0.750 119.906 120.570 0.144 0.000 3.264 224 I HA 0.843 5.012 4.170 -0.001 0.000 0.315 224 I C -0.540 175.680 176.117 0.171 0.000 1.154 224 I CA -1.468 59.944 61.300 0.186 0.000 0.962 224 I CB 2.161 40.219 38.000 0.096 0.000 1.265 224 I HN 0.541 nan 8.210 nan 0.000 0.463 225 R N 1.817 122.449 120.500 0.220 0.000 2.628 225 R HA 0.387 4.726 4.340 -0.001 0.000 0.288 225 R C -0.988 175.434 176.300 0.203 0.000 0.980 225 R CA -0.808 55.396 56.100 0.172 0.000 0.891 225 R CB 1.814 32.195 30.300 0.136 0.000 1.188 225 R HN 0.848 nan 8.270 nan 0.000 0.450 226 N N 1.327 120.118 118.700 0.151 0.000 2.327 226 N HA 0.049 4.789 4.740 -0.001 0.000 0.257 226 N C 0.342 175.876 175.510 0.041 0.000 1.281 226 N CA -0.374 52.733 53.050 0.095 0.000 0.942 226 N CB 0.561 39.082 38.487 0.057 0.000 1.199 226 N HN 0.303 nan 8.380 nan 0.000 0.532 227 K N -0.064 120.318 120.400 -0.030 0.000 2.280 227 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 227 K C 0.739 177.335 176.600 -0.008 0.000 1.047 227 K CA 1.002 57.272 56.287 -0.029 0.000 0.942 227 K CB -0.155 32.302 32.500 -0.071 0.000 0.739 227 K HN 0.611 nan 8.250 nan 0.000 0.457 228 K N -0.270 120.131 120.400 0.001 0.000 2.444 228 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 228 K C 0.845 177.460 176.600 0.025 0.000 1.024 228 K CA 0.507 56.801 56.287 0.012 0.000 1.077 228 K CB 0.396 32.905 32.500 0.015 0.000 0.833 228 K HN 0.262 nan 8.250 nan 0.000 0.517 229 G N 1.635 110.457 108.800 0.036 0.000 2.157 229 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.248 229 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.248 229 G C 0.143 175.076 174.900 0.054 0.000 0.979 229 G CA 0.151 45.279 45.100 0.045 0.000 0.650 229 G HN 0.281 nan 8.290 nan 0.000 0.529 230 T N 2.154 116.743 114.554 0.059 0.000 2.851 230 T HA 0.413 4.763 4.350 -0.001 0.000 0.298 230 T C 0.285 175.031 174.700 0.078 0.000 0.977 230 T CA -0.140 61.998 62.100 0.063 0.000 1.126 230 T CB 1.267 70.174 68.868 0.065 0.000 0.916 230 T HN 0.257 nan 8.240 nan 0.000 0.529 231 E N 3.386 123.627 120.200 0.068 0.000 2.324 231 E HA 0.333 4.683 4.350 -0.001 0.000 0.271 231 E C -0.216 176.431 176.600 0.078 0.000 1.028 231 E CA 0.078 56.522 56.400 0.073 0.000 0.890 231 E CB 0.797 30.530 29.700 0.056 0.000 1.004 231 E HN 0.488 nan 8.360 nan 0.000 0.431 232 L N 2.075 123.353 121.223 0.093 0.000 2.301 232 L HA 0.539 4.879 4.340 -0.001 0.000 0.249 232 L C -0.523 176.407 176.870 0.100 0.000 1.069 232 L CA -1.021 53.879 54.840 0.101 0.000 0.865 232 L CB 1.293 43.424 42.059 0.120 0.000 1.467 232 L HN 0.247 nan 8.230 nan 0.000 0.419 233 L N 1.652 122.955 121.223 0.134 0.000 2.362 233 L HA 0.503 4.842 4.340 -0.001 0.000 0.275 233 L C -0.992 175.990 176.870 0.187 0.000 0.998 233 L CA -0.615 54.319 54.840 0.157 0.000 0.820 233 L CB 2.167 44.323 42.059 0.162 0.000 1.270 233 L HN 0.297 nan 8.230 nan 0.000 0.415 234 L N 2.394 123.684 121.223 0.111 0.000 2.276 234 L HA 0.702 5.041 4.340 -0.001 0.000 0.286 234 L C 0.197 177.186 176.870 0.198 0.000 1.061 234 L CA 0.276 55.143 54.840 0.045 0.000 0.807 234 L CB 1.331 43.284 42.059 -0.177 0.000 1.177 234 L HN 0.571 nan 8.230 nan 0.000 0.429 235 G N 4.890 113.832 108.800 0.237 0.000 2.417 235 G HA2 0.585 4.545 3.960 -0.001 0.000 0.320 235 G HA3 0.585 4.545 3.960 -0.001 0.000 0.320 235 G C -1.487 173.524 174.900 0.185 0.000 1.204 235 G CA -0.426 44.748 45.100 0.122 0.000 0.923 235 G HN 0.509 nan 8.290 nan 0.000 0.466 236 V N 3.637 123.658 119.914 0.179 0.000 2.417 236 V HA 0.596 4.715 4.120 -0.001 0.000 0.291 236 V C -0.625 175.644 176.094 0.292 0.000 1.024 236 V CA -0.598 61.869 62.300 0.278 0.000 0.861 236 V CB 1.289 33.333 31.823 0.367 0.000 0.985 236 V HN 1.003 nan 8.190 nan 0.000 0.436 237 D N 4.112 124.745 120.400 0.388 0.000 2.812 237 D HA 0.517 5.156 4.640 -0.001 0.000 0.318 237 D C 0.712 177.358 176.300 0.577 0.000 1.234 237 D CA -0.033 54.195 54.000 0.380 0.000 0.989 237 D CB 1.593 42.531 40.800 0.230 0.000 1.442 237 D HN 0.420 nan 8.370 nan 0.000 0.537 238 A N -0.572 122.546 122.820 0.496 0.000 2.067 238 A HA 0.065 4.385 4.320 -0.001 0.000 0.219 238 A C 2.065 180.079 177.584 0.717 0.000 1.158 238 A CA 0.947 53.320 52.037 0.559 0.000 0.661 238 A CB -0.754 18.506 19.000 0.434 0.000 0.801 238 A HN 0.490 nan 8.150 nan 0.000 0.452 239 L N -2.224 119.325 121.223 0.544 0.000 2.249 239 L HA 0.304 4.644 4.340 -0.001 0.000 0.207 239 L C 1.404 178.204 176.870 -0.118 0.000 1.090 239 L CA 0.633 55.733 54.840 0.433 0.000 0.802 239 L CB -0.089 42.167 42.059 0.328 0.000 0.947 239 L HN 0.573 nan 8.230 nan 0.000 0.453 240 G N -0.966 107.494 108.800 -0.566 0.000 2.399 240 G HA2 0.236 4.195 3.960 -0.001 0.000 0.256 240 G HA3 0.236 4.195 3.960 -0.001 0.000 0.256 240 G C -1.849 172.211 174.900 -1.400 0.000 1.236 240 G CA -0.800 43.265 45.100 -1.725 0.000 0.914 240 G HN -0.145 nan 8.290 nan 0.000 0.482 241 L N 1.201 121.633 121.223 -1.318 0.000 2.334 241 L HA 0.663 5.002 4.340 -0.001 0.000 0.276 241 L C -0.620 175.773 176.870 -0.795 0.000 1.014 241 L CA -0.973 53.406 54.840 -0.769 0.000 0.815 241 L CB 1.935 43.691 42.059 -0.506 0.000 1.268 241 L HN 0.553 nan 8.230 nan 0.000 0.428 242 H N 3.850 122.820 119.070 -0.167 0.000 2.806 242 H HA 0.462 5.017 4.556 -0.001 0.000 0.367 242 H C -1.005 174.186 175.328 -0.228 0.000 1.136 242 H CA -0.711 55.185 56.048 -0.252 0.000 1.178 242 H CB 2.968 32.544 29.762 -0.309 0.000 1.718 242 H HN 0.251 nan 8.280 nan 0.000 0.540 243 I N 3.354 123.795 120.570 -0.215 0.000 2.339 243 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 243 I C -0.499 175.522 176.117 -0.159 0.000 0.994 243 I CA -0.530 60.688 61.300 -0.137 0.000 1.191 243 I CB 0.130 38.027 38.000 -0.171 0.000 1.343 243 I HN 0.419 nan 8.210 nan 0.000 0.458 244 Y N 3.009 123.322 120.300 0.021 0.000 2.446 244 Y HA 0.370 4.920 4.550 -0.001 0.000 0.338 244 Y C 0.481 176.398 175.900 0.027 0.000 1.055 244 Y CA -0.934 57.187 58.100 0.034 0.000 1.101 244 Y CB 1.039 39.548 38.460 0.083 0.000 1.221 244 Y HN 0.443 nan 8.280 nan 0.000 0.460 245 D N 3.783 124.287 120.400 0.173 0.000 2.389 245 D HA 0.105 4.744 4.640 -0.001 0.000 0.247 245 D C -1.633 174.723 176.300 0.093 0.000 1.128 245 D CA -1.684 52.379 54.000 0.105 0.000 0.884 245 D CB 1.171 42.008 40.800 0.062 0.000 1.194 245 D HN 0.282 nan 8.370 nan 0.000 0.441 246 P HA -0.132 nan 4.420 nan 0.000 0.218 246 P C 0.436 177.711 177.300 -0.041 0.000 1.146 246 P CA 1.154 64.254 63.100 0.001 0.000 0.813 246 P CB 0.332 32.033 31.700 0.003 0.000 0.778 247 E N -1.811 118.375 120.200 -0.023 0.000 2.489 247 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 247 E C 0.416 176.982 176.600 -0.057 0.000 1.057 247 E CA 0.271 56.643 56.400 -0.046 0.000 0.866 247 E CB -0.497 29.186 29.700 -0.029 0.000 0.916 247 E HN 0.110 nan 8.360 nan 0.000 0.500 248 N N 0.442 119.125 118.700 -0.028 0.000 2.640 248 N HA 0.157 4.896 4.740 -0.001 0.000 0.262 248 N C -0.401 175.135 175.510 0.043 0.000 1.174 248 N CA -0.190 52.854 53.050 -0.009 0.000 0.791 248 N CB 0.411 38.914 38.487 0.027 0.000 1.279 248 N HN -0.120 nan 8.380 nan 0.000 0.535 249 R N 1.532 121.961 120.500 -0.118 0.000 2.310 249 R HA 0.160 4.499 4.340 -0.001 0.000 0.202 249 R C 0.755 177.049 176.300 -0.011 0.000 0.933 249 R CA 0.110 56.042 56.100 -0.281 0.000 1.054 249 R CB 0.367 30.285 30.300 -0.636 0.000 0.985 249 R HN 0.317 nan 8.270 nan 0.000 0.489 250 L N -0.281 120.989 121.223 0.079 0.000 2.127 250 L HA 0.055 4.395 4.340 -0.001 0.000 0.203 250 L C 0.592 177.585 176.870 0.206 0.000 1.080 250 L CA 1.654 56.564 54.840 0.117 0.000 0.768 250 L CB 0.038 42.098 42.059 0.003 0.000 0.924 250 L HN -0.113 nan 8.230 nan 0.000 0.444 251 T N 1.904 116.571 114.554 0.188 0.000 2.864 251 T HA 0.411 4.761 4.350 -0.001 0.000 0.299 251 T C -2.602 172.064 174.700 -0.057 0.000 1.011 251 T CA -1.203 60.930 62.100 0.054 0.000 0.975 251 T CB 2.205 71.075 68.868 0.004 0.000 0.962 251 T HN -0.119 nan 8.240 nan 0.000 0.448 252 P HA 0.341 nan 4.420 nan 0.000 0.278 252 P C 0.428 177.525 177.300 -0.339 0.000 1.238 252 P CA -0.618 62.035 63.100 -0.745 0.000 0.794 252 P CB 1.237 32.278 31.700 -1.099 0.000 0.955 253 K N 1.252 121.499 120.400 -0.255 0.000 2.167 253 K HA 0.188 4.507 4.320 -0.001 0.000 0.203 253 K C 0.878 177.359 176.600 -0.197 0.000 1.052 253 K CA 0.857 57.048 56.287 -0.160 0.000 0.956 253 K CB -0.047 32.400 32.500 -0.088 0.000 0.735 253 K HN 0.520 nan 8.250 nan 0.000 0.451 254 I N 0.381 120.790 120.570 -0.269 0.000 2.582 254 I HA 0.150 4.319 4.170 -0.001 0.000 0.292 254 I C -0.762 175.096 176.117 -0.431 0.000 1.066 254 I CA -0.531 60.546 61.300 -0.372 0.000 1.053 254 I CB 2.510 40.257 38.000 -0.421 0.000 1.241 254 I HN -0.251 nan 8.210 nan 0.000 0.421 255 S N 4.543 119.939 115.700 -0.507 0.000 2.526 255 S HA 0.661 5.131 4.470 -0.001 0.000 0.293 255 S C -1.028 173.143 174.600 -0.715 0.000 1.092 255 S CA -0.472 57.458 58.200 -0.450 0.000 0.980 255 S CB 1.403 64.536 63.200 -0.111 0.000 1.048 255 S HN 0.315 nan 8.310 nan 0.000 0.483 256 F N 2.549 122.198 119.950 -0.500 0.000 2.434 256 F HA 0.393 4.919 4.527 -0.001 0.000 0.367 256 F C -2.512 172.939 175.800 -0.582 0.000 1.093 256 F CA -2.113 55.618 58.000 -0.447 0.000 1.085 256 F CB 1.095 39.836 39.000 -0.432 0.000 1.322 256 F HN 0.260 nan 8.300 nan 0.000 0.452 257 P HA -0.060 nan 4.420 nan 0.000 0.266 257 P C 0.507 177.530 177.300 -0.461 0.000 1.195 257 P CA 0.200 63.077 63.100 -0.372 0.000 0.768 257 P CB 0.626 32.242 31.700 -0.140 0.000 0.838 258 W N 1.661 122.527 121.300 -0.723 0.000 2.342 258 W HA -0.195 4.465 4.660 -0.001 0.000 0.297 258 W C 1.903 178.169 176.519 -0.422 0.000 1.213 258 W CA 1.017 57.973 57.345 -0.648 0.000 1.251 258 W CB -0.683 28.165 29.460 -1.021 0.000 1.136 258 W HN 0.426 nan 8.180 nan 0.000 0.526 259 N N 0.688 119.209 118.700 -0.299 0.000 2.449 259 N HA -0.083 4.657 4.740 -0.001 0.000 0.191 259 N C 0.392 175.948 175.510 0.077 0.000 1.161 259 N CA 0.829 53.906 53.050 0.045 0.000 0.863 259 N CB -0.512 38.124 38.487 0.249 0.000 0.980 259 N HN 0.303 nan 8.380 nan 0.000 0.458 260 E N -0.147 120.075 120.200 0.036 0.000 2.603 260 E HA 0.330 4.679 4.350 -0.001 0.000 0.211 260 E C -0.406 176.236 176.600 0.069 0.000 0.995 260 E CA -0.164 56.269 56.400 0.055 0.000 0.990 260 E CB 0.791 30.514 29.700 0.037 0.000 1.036 260 E HN 0.325 nan 8.360 nan 0.000 0.475 261 I N 1.274 121.893 120.570 0.082 0.000 2.362 261 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 261 I C 1.221 177.378 176.117 0.066 0.000 0.994 261 I CA -0.391 60.944 61.300 0.059 0.000 1.158 261 I CB 1.629 39.671 38.000 0.071 0.000 1.315 261 I HN -0.029 nan 8.210 nan 0.000 0.451 262 R N 4.071 124.587 120.500 0.027 0.000 2.062 262 R HA 0.099 4.439 4.340 -0.001 0.000 0.226 262 R C 0.370 176.656 176.300 -0.024 0.000 1.125 262 R CA 1.043 57.151 56.100 0.013 0.000 0.966 262 R CB 0.351 30.658 30.300 0.011 0.000 0.861 262 R HN 0.621 nan 8.270 nan 0.000 0.433 263 N N -0.523 118.161 118.700 -0.028 0.000 2.405 263 N HA 0.225 4.964 4.740 -0.001 0.000 0.274 263 N C -2.034 173.467 175.510 -0.014 0.000 1.170 263 N CA -0.609 52.418 53.050 -0.038 0.000 0.848 263 N CB 2.037 40.507 38.487 -0.029 0.000 1.629 263 N HN 0.079 nan 8.380 nan 0.000 0.481 264 I N 1.728 122.301 120.570 0.006 0.000 2.476 264 I HA 0.466 4.635 4.170 -0.001 0.000 0.281 264 I C -0.770 175.398 176.117 0.085 0.000 1.040 264 I CA -0.140 61.204 61.300 0.072 0.000 1.094 264 I CB 0.811 38.891 38.000 0.133 0.000 1.219 264 I HN 0.509 nan 8.210 nan 0.000 0.450 265 S N 5.827 121.570 115.700 0.071 0.000 2.638 265 S HA 0.777 5.246 4.470 -0.001 0.000 0.302 265 S C -1.088 173.504 174.600 -0.013 0.000 1.096 265 S CA -0.650 57.566 58.200 0.027 0.000 0.953 265 S CB 1.890 65.072 63.200 -0.030 0.000 1.107 265 S HN 0.614 nan 8.310 nan 0.000 0.503 266 Y N 0.839 120.976 120.300 -0.273 0.000 2.470 266 Y HA 0.619 5.169 4.550 -0.001 0.000 0.341 266 Y C -1.208 174.482 175.900 -0.349 0.000 1.021 266 Y CA -0.315 57.465 58.100 -0.535 0.000 1.025 266 Y CB 2.013 40.027 38.460 -0.743 0.000 1.266 266 Y HN 1.137 nan 8.280 nan 0.000 0.448 267 S N 5.410 120.449 115.700 -1.102 0.000 2.706 267 S HA 0.602 5.071 4.470 -0.001 0.000 0.270 267 S C -1.192 172.917 174.600 -0.819 0.000 1.163 267 S CA -0.501 57.222 58.200 -0.795 0.000 1.042 267 S CB 1.418 64.378 63.200 -0.399 0.000 1.079 267 S HN 0.904 nan 8.310 nan 0.000 0.474 268 D N 2.569 122.501 120.400 -0.780 0.000 3.507 268 D HA -0.203 4.436 4.640 -0.001 0.000 0.195 268 D C 0.594 176.601 176.300 -0.489 0.000 1.323 268 D CA 1.611 55.345 54.000 -0.443 0.000 1.106 268 D CB -0.642 40.003 40.800 -0.259 0.000 0.619 268 D HN 0.788 nan 8.370 nan 0.000 0.732 269 K N 1.699 121.978 120.400 -0.203 0.000 2.504 269 K HA 0.100 4.420 4.320 -0.001 0.000 0.199 269 K C 0.326 176.906 176.600 -0.033 0.000 1.028 269 K CA 0.491 56.770 56.287 -0.014 0.000 1.164 269 K CB 0.343 32.877 32.500 0.056 0.000 0.877 269 K HN 0.382 nan 8.250 nan 0.000 0.508 270 E N 0.771 120.798 120.200 -0.288 0.000 2.176 270 E HA 0.277 4.626 4.350 -0.001 0.000 0.267 270 E C -1.515 174.852 176.600 -0.387 0.000 0.893 270 E CA -0.834 55.422 56.400 -0.240 0.000 0.761 270 E CB 0.876 30.449 29.700 -0.211 0.000 1.133 270 E HN 0.076 nan 8.360 nan 0.000 0.409 271 F N 1.572 121.269 119.950 -0.422 0.000 2.425 271 F HA 0.407 4.934 4.527 -0.001 0.000 0.331 271 F C 0.263 175.781 175.800 -0.470 0.000 1.085 271 F CA -0.294 57.404 58.000 -0.504 0.000 1.028 271 F CB 2.341 40.688 39.000 -1.087 0.000 1.177 271 F HN 0.237 nan 8.300 nan 0.000 0.487 272 T N 4.125 118.644 114.554 -0.058 0.000 2.881 272 T HA 0.507 4.856 4.350 -0.001 0.000 0.291 272 T C -0.473 174.239 174.700 0.020 0.000 0.990 272 T CA -0.440 61.639 62.100 -0.035 0.000 0.976 272 T CB 0.738 69.571 68.868 -0.057 0.000 0.970 272 T HN 0.268 nan 8.240 nan 0.000 0.438 273 I N 3.704 124.293 120.570 0.031 0.000 2.304 273 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 273 I C 0.283 176.339 176.117 -0.100 0.000 1.018 273 I CA -0.594 60.654 61.300 -0.085 0.000 1.260 273 I CB 0.908 38.709 38.000 -0.332 0.000 1.390 273 I HN 0.318 nan 8.210 nan 0.000 0.475 274 K N 7.886 128.241 120.400 -0.074 0.000 2.334 274 K HA 0.401 4.720 4.320 -0.001 0.000 0.265 274 K C -2.558 174.026 176.600 -0.026 0.000 1.039 274 K CA -1.749 54.517 56.287 -0.035 0.000 0.920 274 K CB 0.959 33.449 32.500 -0.018 0.000 1.160 274 K HN 0.188 nan 8.250 nan 0.000 0.451 275 P HA 0.009 nan 4.420 nan 0.000 0.269 275 P C 0.653 177.981 177.300 0.048 0.000 1.209 275 P CA -0.111 63.022 63.100 0.054 0.000 0.776 275 P CB 0.702 32.473 31.700 0.118 0.000 0.876 276 L N 0.486 121.742 121.223 0.055 0.000 2.056 276 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 276 L C 1.091 177.988 176.870 0.045 0.000 1.078 276 L CA 1.284 56.153 54.840 0.048 0.000 0.749 276 L CB -0.417 41.675 42.059 0.056 0.000 0.901 276 L HN 0.443 nan 8.230 nan 0.000 0.433 277 D N 1.178 121.609 120.400 0.052 0.000 2.344 277 D HA -0.023 4.616 4.640 -0.001 0.000 0.253 277 D C 1.102 177.430 176.300 0.046 0.000 1.255 277 D CA -0.021 54.006 54.000 0.045 0.000 0.894 277 D CB 1.019 41.846 40.800 0.046 0.000 1.067 277 D HN 0.232 nan 8.370 nan 0.000 0.492 278 K N 3.071 123.492 120.400 0.036 0.000 2.442 278 K HA -0.125 4.194 4.320 -0.001 0.000 0.198 278 K C 1.044 177.665 176.600 0.035 0.000 1.044 278 K CA 0.673 56.980 56.287 0.033 0.000 0.948 278 K CB 0.163 32.678 32.500 0.024 0.000 0.762 278 K HN 0.239 nan 8.250 nan 0.000 0.472 279 K N 0.792 121.213 120.400 0.035 0.000 2.288 279 K HA 0.094 4.413 4.320 -0.001 0.000 0.201 279 K C 0.548 177.175 176.600 0.045 0.000 1.048 279 K CA 0.482 56.789 56.287 0.034 0.000 0.956 279 K CB 0.004 32.521 32.500 0.028 0.000 0.746 279 K HN 0.199 nan 8.250 nan 0.000 0.461 280 I N 2.097 122.704 120.570 0.061 0.000 2.331 280 I HA 0.056 4.226 4.170 -0.001 0.000 0.292 280 I C -0.139 176.037 176.117 0.097 0.000 0.998 280 I CA -0.795 60.558 61.300 0.089 0.000 1.267 280 I CB 1.062 39.134 38.000 0.120 0.000 1.386 280 I HN -0.039 nan 8.210 nan 0.000 0.476 281 D N 4.658 125.119 120.400 0.101 0.000 2.368 281 D HA 0.137 4.776 4.640 -0.001 0.000 0.240 281 D C -0.004 176.365 176.300 0.116 0.000 1.169 281 D CA -0.171 53.881 54.000 0.087 0.000 0.906 281 D CB 1.206 42.049 40.800 0.072 0.000 1.187 281 D HN 0.297 nan 8.370 nan 0.000 0.435 282 V N -0.412 119.546 119.914 0.072 0.000 2.872 282 V HA 0.156 4.275 4.120 -0.001 0.000 0.307 282 V C -0.103 176.058 176.094 0.112 0.000 1.072 282 V CA -0.424 61.916 62.300 0.067 0.000 1.148 282 V CB 0.143 31.977 31.823 0.018 0.000 0.954 282 V HN 0.325 nan 8.190 nan 0.000 0.490 283 F N 4.373 124.308 119.950 -0.025 0.000 2.385 283 F HA 0.642 5.168 4.527 -0.001 0.000 0.360 283 F C 0.287 176.124 175.800 0.061 0.000 1.122 283 F CA -0.598 57.426 58.000 0.041 0.000 1.090 283 F CB 0.996 40.012 39.000 0.027 0.000 1.150 283 F HN 0.614 nan 8.300 nan 0.000 0.472 284 K N 6.890 127.121 120.400 -0.280 0.000 2.207 284 K HA 0.639 4.958 4.320 -0.001 0.000 0.255 284 K C -1.401 175.155 176.600 -0.075 0.000 0.941 284 K CA -0.732 55.468 56.287 -0.144 0.000 0.825 284 K CB 2.089 34.504 32.500 -0.142 0.000 1.119 284 K HN 0.569 nan 8.250 nan 0.000 0.430 285 F N -1.453 118.528 119.950 0.052 0.000 2.686 285 F HA 0.465 4.991 4.527 -0.001 0.000 0.311 285 F C -1.287 174.630 175.800 0.195 0.000 1.128 285 F CA -1.136 56.929 58.000 0.109 0.000 0.946 285 F CB 1.177 40.315 39.000 0.229 0.000 1.336 285 F HN 0.377 nan 8.300 nan 0.000 0.457 286 N N 0.277 119.210 118.700 0.388 0.000 2.370 286 N HA 0.615 5.354 4.740 -0.001 0.000 0.303 286 N C -1.693 174.077 175.510 0.432 0.000 1.103 286 N CA -1.016 52.215 53.050 0.303 0.000 0.848 286 N CB 1.971 40.560 38.487 0.171 0.000 1.235 286 N HN 0.723 nan 8.380 nan 0.000 0.496 287 S N 0.161 116.110 115.700 0.415 0.000 2.677 287 S HA 0.180 4.649 4.470 -0.001 0.000 0.283 287 S C 0.509 175.280 174.600 0.285 0.000 1.159 287 S CA -0.662 57.770 58.200 0.388 0.000 1.001 287 S CB 1.508 65.017 63.200 0.515 0.000 1.032 287 S HN 0.529 nan 8.310 nan 0.000 0.487 288 S N 3.826 119.650 115.700 0.207 0.000 2.383 288 S HA 0.092 4.561 4.470 -0.001 0.000 0.227 288 S C 0.433 175.118 174.600 0.142 0.000 1.026 288 S CA 1.042 59.333 58.200 0.152 0.000 0.981 288 S CB -0.222 63.049 63.200 0.118 0.000 0.818 288 S HN 0.745 nan 8.310 nan 0.000 0.472 289 K N 1.623 122.110 120.400 0.146 0.000 2.248 289 K HA 0.223 4.542 4.320 -0.001 0.000 0.281 289 K C 0.562 177.229 176.600 0.112 0.000 1.054 289 K CA -0.356 56.002 56.287 0.117 0.000 0.903 289 K CB 1.431 33.995 32.500 0.107 0.000 1.077 289 K HN 0.093 nan 8.250 nan 0.000 0.474 290 L N 5.398 126.680 121.223 0.098 0.000 2.042 290 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 290 L C 2.299 179.191 176.870 0.037 0.000 1.076 290 L CA 1.853 56.742 54.840 0.081 0.000 0.749 290 L CB -0.367 41.741 42.059 0.081 0.000 0.893 290 L HN 0.638 nan 8.230 nan 0.000 0.432 291 R N -1.617 118.912 120.500 0.048 0.000 2.148 291 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 291 R C 1.818 178.141 176.300 0.038 0.000 1.103 291 R CA 1.599 57.721 56.100 0.037 0.000 0.983 291 R CB -1.165 29.158 30.300 0.038 0.000 0.874 291 R HN 0.341 nan 8.270 nan 0.000 0.451 292 V N 2.292 122.243 119.914 0.061 0.000 2.407 292 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 292 V C 1.587 177.670 176.094 -0.018 0.000 1.041 292 V CA 1.694 64.042 62.300 0.080 0.000 1.040 292 V CB -0.567 31.349 31.823 0.155 0.000 0.671 292 V HN 0.345 nan 8.190 nan 0.000 0.455 293 N N 0.494 119.185 118.700 -0.016 0.000 2.166 293 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 293 N C 1.776 177.186 175.510 -0.167 0.000 1.019 293 N CA 1.233 54.228 53.050 -0.091 0.000 0.856 293 N CB -0.297 37.945 38.487 -0.408 0.000 0.993 293 N HN 0.486 nan 8.380 nan 0.000 0.426 294 K N 0.645 120.969 120.400 -0.126 0.000 2.057 294 K HA -0.015 4.304 4.320 -0.001 0.000 0.207 294 K C 1.992 178.589 176.600 -0.005 0.000 1.049 294 K CA 0.529 56.777 56.287 -0.065 0.000 0.931 294 K CB -0.162 32.333 32.500 -0.009 0.000 0.714 294 K HN 0.137 nan 8.250 nan 0.000 0.440 295 L N 1.188 122.417 121.223 0.011 0.000 2.056 295 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 295 L C 2.153 179.017 176.870 -0.011 0.000 1.078 295 L CA 1.336 56.219 54.840 0.072 0.000 0.749 295 L CB -0.206 41.934 42.059 0.136 0.000 0.901 295 L HN 0.244 nan 8.230 nan 0.000 0.433 296 I N -0.148 120.292 120.570 -0.216 0.000 2.163 296 I HA -0.389 3.781 4.170 -0.001 0.000 0.243 296 I C 2.494 178.570 176.117 -0.069 0.000 1.085 296 I CA 1.394 62.483 61.300 -0.352 0.000 1.347 296 I CB -0.230 37.416 38.000 -0.591 0.000 1.044 296 I HN 0.279 nan 8.210 nan 0.000 0.408 297 L N -0.107 121.128 121.223 0.020 0.000 2.046 297 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 297 L C 2.719 179.621 176.870 0.053 0.000 1.077 297 L CA 1.453 56.335 54.840 0.070 0.000 0.747 297 L CB -0.601 41.484 42.059 0.043 0.000 0.896 297 L HN 0.306 nan 8.230 nan 0.000 0.432 298 Q N -0.170 119.666 119.800 0.060 0.000 2.045 298 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 298 Q C 2.353 178.424 176.000 0.117 0.000 0.991 298 Q CA 1.614 57.466 55.803 0.081 0.000 0.851 298 Q CB -0.279 28.523 28.738 0.108 0.000 0.911 298 Q HN 0.521 nan 8.270 nan 0.000 0.418 299 L N -0.397 120.909 121.223 0.138 0.000 2.141 299 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 299 L C 2.605 179.591 176.870 0.193 0.000 1.094 299 L CA 0.567 55.553 54.840 0.243 0.000 0.763 299 L CB -0.387 41.819 42.059 0.246 0.000 0.908 299 L HN 0.369 nan 8.230 nan 0.000 0.437 300 C N -0.048 119.321 119.300 0.115 0.000 2.453 300 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 300 C C 2.730 177.552 174.990 -0.280 0.000 1.262 300 C CA 0.368 59.407 59.018 0.036 0.000 1.718 300 C CB -0.536 27.314 27.740 0.183 0.000 2.031 300 C HN 0.411 nan 8.230 nan 0.000 0.480 301 I N 1.252 121.736 120.570 -0.143 0.000 2.163 301 I HA -0.148 4.021 4.170 -0.001 0.000 0.243 301 I C 2.713 178.660 176.117 -0.283 0.000 1.085 301 I CA 1.944 63.132 61.300 -0.186 0.000 1.347 301 I CB -0.917 37.028 38.000 -0.092 0.000 1.044 301 I HN 0.468 nan 8.210 nan 0.000 0.408 302 G N 0.485 109.121 108.800 -0.273 0.000 2.404 302 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.215 302 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.215 302 G C 1.483 175.819 174.900 -0.940 0.000 1.174 302 G CA 0.548 45.254 45.100 -0.657 0.000 0.780 302 G HN 0.290 nan 8.290 nan 0.000 0.537 303 N N -0.001 118.288 118.700 -0.686 0.000 2.120 303 N HA -0.122 4.617 4.740 -0.001 0.000 0.188 303 N C 1.922 176.834 175.510 -0.997 0.000 1.024 303 N CA 1.007 53.687 53.050 -0.616 0.000 0.852 303 N CB -0.509 37.881 38.487 -0.163 0.000 1.003 303 N HN 0.442 nan 8.380 nan 0.000 0.424 304 H N 1.217 119.405 119.070 -1.470 0.000 2.319 304 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 304 H C 1.431 176.460 175.328 -0.499 0.000 1.092 304 H CA 1.911 57.241 56.048 -1.198 0.000 1.302 304 H CB -0.105 29.137 29.762 -0.867 0.000 1.373 304 H HN 0.171 nan 8.280 nan 0.000 0.497 305 D N 0.449 120.630 120.400 -0.365 0.000 2.106 305 D HA -0.163 4.476 4.640 -0.001 0.000 0.191 305 D C 2.688 178.802 176.300 -0.309 0.000 0.997 305 D CA 1.648 55.481 54.000 -0.279 0.000 0.834 305 D CB -0.477 40.158 40.800 -0.276 0.000 0.956 305 D HN 0.424 nan 8.370 nan 0.000 0.448 306 L N -0.671 120.332 121.223 -0.366 0.000 2.141 306 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 306 L C 2.390 179.165 176.870 -0.159 0.000 1.094 306 L CA 0.647 55.310 54.840 -0.294 0.000 0.763 306 L CB -0.574 41.311 42.059 -0.289 0.000 0.908 306 L HN 0.109 nan 8.230 nan 0.000 0.437 307 F N 0.773 120.559 119.950 -0.275 0.000 2.126 307 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 307 F C 2.515 178.217 175.800 -0.163 0.000 1.096 307 F CA 1.606 59.522 58.000 -0.140 0.000 1.255 307 F CB -0.001 38.955 39.000 -0.074 0.000 0.997 307 F HN -0.025 nan 8.300 nan 0.000 0.479 308 M N 0.109 119.698 119.600 -0.020 0.000 2.156 308 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 308 M C 2.199 178.399 176.300 -0.167 0.000 1.067 308 M CA 1.470 56.719 55.300 -0.084 0.000 1.131 308 M CB -1.386 31.146 32.600 -0.112 0.000 1.368 308 M HN 0.143 nan 8.290 nan 0.000 0.416 309 R N 0.222 120.598 120.500 -0.206 0.000 2.081 309 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 309 R C 2.325 178.480 176.300 -0.242 0.000 1.131 309 R CA 1.408 57.359 56.100 -0.247 0.000 0.960 309 R CB -0.526 29.570 30.300 -0.341 0.000 0.856 309 R HN 0.408 nan 8.270 nan 0.000 0.436 310 R N 0.900 121.259 120.500 -0.236 0.000 2.280 310 R HA -0.041 4.299 4.340 -0.001 0.000 0.207 310 R C 1.797 177.977 176.300 -0.199 0.000 1.043 310 R CA 1.114 57.096 56.100 -0.197 0.000 1.006 310 R CB 0.057 30.269 30.300 -0.147 0.000 0.885 310 R HN 0.098 nan 8.270 nan 0.000 0.467 311 R N -0.170 120.191 120.500 -0.233 0.000 2.105 311 R HA 0.082 4.421 4.340 -0.001 0.000 0.214 311 R C 0.141 176.361 176.300 -0.133 0.000 1.091 311 R CA 1.173 57.148 56.100 -0.209 0.000 1.007 311 R CB 0.330 30.468 30.300 -0.271 0.000 0.912 311 R HN 0.069 nan 8.270 nan 0.000 0.450 312 K N -3.028 117.300 120.400 -0.121 0.000 4.273 312 K HA 0.436 4.755 4.320 -0.001 0.000 0.528 312 K C -2.112 174.434 176.600 -0.092 0.000 1.013 312 K CA -0.030 56.198 56.287 -0.098 0.000 0.868 312 K CB -0.017 32.440 32.500 -0.071 0.000 1.646 312 K HN 0.101 nan 8.250 nan 0.000 0.691 313 A N 0.000 122.774 122.820 -0.076 0.000 2.254 313 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 313 A CA 0.000 51.999 52.037 -0.062 0.000 0.836 313 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486