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 2cxa_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLXA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSXKRF HKRSPYRVTX NYAFGQVIEG DATA SEQUENCE CASDXXXGTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGXYGVAQGT DATA SEQUENCE LFCGESXFSR XENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQXRLGRLPN NFWVPRCLFS P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.271 176.300 -0.048 0.000 0.893 2 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 2 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 3 L N 1.418 122.607 121.223 -0.057 0.000 2.379 3 L HA 0.482 4.818 4.340 -0.006 0.000 0.269 3 L C 0.492 177.330 176.870 -0.053 0.000 1.084 3 L CA -1.366 53.435 54.840 -0.066 0.000 0.802 3 L CB 1.763 43.770 42.059 -0.087 0.000 1.175 3 L HN -0.171 nan 8.230 nan 0.000 0.448 4 V N 1.740 121.623 119.914 -0.051 0.000 2.470 4 V HA 0.032 4.148 4.120 -0.006 0.000 0.276 4 V C 0.221 176.281 176.094 -0.056 0.000 1.040 4 V CA -0.257 62.011 62.300 -0.053 0.000 1.008 4 V CB 1.065 32.854 31.823 -0.057 0.000 0.990 4 V HN 0.693 nan 8.190 nan 0.000 0.477 5 Q N 4.968 124.734 119.800 -0.056 0.000 2.295 5 Q HA 0.398 4.734 4.340 -0.006 0.000 0.259 5 Q C -0.685 175.263 176.000 -0.087 0.000 0.976 5 Q CA 0.115 55.885 55.803 -0.055 0.000 0.923 5 Q CB 0.807 29.517 28.738 -0.047 0.000 1.185 5 Q HN 0.671 nan 8.270 nan 0.000 0.410 6 L N 2.208 123.366 121.223 -0.109 0.000 2.453 6 L HA 0.298 4.634 4.340 -0.006 0.000 0.261 6 L C 0.530 177.302 176.870 -0.163 0.000 1.179 6 L CA -0.509 54.215 54.840 -0.194 0.000 0.813 6 L CB 1.061 42.934 42.059 -0.309 0.000 1.110 6 L HN 0.617 nan 8.230 nan 0.000 0.466 7 S N 0.401 115.988 115.700 -0.189 0.000 2.565 7 S HA 0.174 4.640 4.470 -0.006 0.000 0.276 7 S C 1.006 175.492 174.600 -0.190 0.000 1.326 7 S CA -0.458 57.658 58.200 -0.139 0.000 1.045 7 S CB 0.595 63.737 63.200 -0.097 0.000 0.918 7 S HN 0.563 nan 8.310 nan 0.000 0.505 8 R N 1.948 122.289 120.500 -0.264 0.000 2.299 8 R HA 0.072 4.409 4.340 -0.006 0.000 0.197 8 R C 0.318 176.307 176.300 -0.518 0.000 0.971 8 R CA 0.674 56.533 56.100 -0.401 0.000 1.030 8 R CB -0.077 29.923 30.300 -0.499 0.000 0.932 8 R HN 0.726 nan 8.270 nan 0.000 0.477 9 H N -1.007 118.024 119.070 -0.064 0.000 2.674 9 H HA 0.192 4.744 4.556 -0.006 0.000 0.274 9 H C -0.136 175.150 175.328 -0.070 0.000 1.121 9 H CA -0.229 55.785 56.048 -0.056 0.000 1.132 9 H CB 0.889 30.625 29.762 -0.044 0.000 1.606 9 H HN 0.025 nan 8.280 nan 0.000 0.558 10 S N 0.460 116.138 115.700 -0.036 0.000 2.550 10 S HA 0.260 4.726 4.470 -0.006 0.000 0.270 10 S C 0.063 174.562 174.600 -0.168 0.000 1.145 10 S CA -1.011 57.145 58.200 -0.074 0.000 0.852 10 S CB 1.022 64.178 63.200 -0.074 0.000 1.119 10 S HN 0.337 nan 8.310 nan 0.000 0.465 11 I N -0.213 120.255 120.570 -0.170 0.000 3.891 11 I HA 0.643 4.809 4.170 -0.006 0.000 0.331 11 I C 0.707 176.595 176.117 -0.383 0.000 1.406 11 I CA -0.741 60.396 61.300 -0.271 0.000 1.139 11 I CB -0.280 37.644 38.000 -0.128 0.000 1.056 11 I HN 0.673 nan 8.210 nan 0.000 0.399 12 A N 1.253 123.882 122.820 -0.318 0.000 2.425 12 A HA 0.598 4.914 4.320 -0.006 0.000 0.242 12 A C -0.811 176.474 177.584 -0.499 0.000 1.077 12 A CA 0.417 52.300 52.037 -0.257 0.000 0.781 12 A CB 0.080 18.990 19.000 -0.150 0.000 1.020 12 A HN 0.406 nan 8.150 nan 0.000 0.494 13 F N 0.741 120.586 119.950 -0.175 0.000 2.577 13 F HA 0.542 5.065 4.527 -0.006 0.000 0.318 13 F C -1.775 173.944 175.800 -0.135 0.000 1.065 13 F CA -1.675 56.202 58.000 -0.205 0.000 0.929 13 F CB 1.930 40.788 39.000 -0.237 0.000 1.237 13 F HN 0.416 nan 8.300 nan 0.000 0.468 14 P HA 0.115 nan 4.420 nan 0.000 0.274 14 P C -0.569 176.758 177.300 0.045 0.000 1.237 14 P CA -0.376 62.744 63.100 0.033 0.000 0.793 14 P CB 1.206 32.911 31.700 0.007 0.000 0.977 15 S N 1.524 117.237 115.700 0.022 0.000 2.560 15 S HA 0.094 4.560 4.470 -0.006 0.000 0.284 15 S C -1.393 173.213 174.600 0.010 0.000 1.327 15 S CA -0.929 57.281 58.200 0.016 0.000 1.055 15 S CB -0.242 62.964 63.200 0.011 0.000 0.868 15 S HN 0.226 nan 8.310 nan 0.000 0.506 16 P HA -0.118 nan 4.420 nan 0.000 0.220 16 P C 1.195 178.509 177.300 0.023 0.000 1.148 16 P CA 1.094 64.201 63.100 0.012 0.000 0.803 16 P CB -0.065 31.652 31.700 0.028 0.000 0.782 17 E N -0.464 119.750 120.200 0.023 0.000 2.267 17 E HA -0.116 4.231 4.350 -0.006 0.000 0.197 17 E C 1.727 178.337 176.600 0.016 0.000 0.998 17 E CA 1.391 57.805 56.400 0.024 0.000 0.830 17 E CB -1.271 28.440 29.700 0.019 0.000 0.751 17 E HN 0.193 nan 8.360 nan 0.000 0.491 18 G N 0.948 109.753 108.800 0.008 0.000 3.141 18 G HA2 0.327 4.283 3.960 -0.006 0.000 0.218 18 G HA3 0.327 4.283 3.960 -0.006 0.000 0.218 18 G C 0.530 175.426 174.900 -0.007 0.000 1.170 18 G CA 0.087 45.187 45.100 -0.000 0.000 0.769 18 G HN 0.422 nan 8.290 nan 0.000 0.546 19 A N 0.110 122.928 122.820 -0.003 0.000 2.466 19 A HA 0.528 4.844 4.320 -0.006 0.000 0.238 19 A C 0.559 178.136 177.584 -0.011 0.000 1.074 19 A CA -0.287 51.741 52.037 -0.016 0.000 0.774 19 A CB 0.334 19.335 19.000 0.003 0.000 1.015 19 A HN 0.283 nan 8.150 nan 0.000 0.498 20 L N 1.259 122.462 121.223 -0.033 0.000 2.473 20 L HA 0.144 4.480 4.340 -0.006 0.000 0.268 20 L C 1.586 178.467 176.870 0.018 0.000 1.215 20 L CA -0.531 54.297 54.840 -0.020 0.000 0.823 20 L CB 0.233 42.262 42.059 -0.051 0.000 1.099 20 L HN 0.786 nan 8.230 nan 0.000 0.483 21 R N 0.752 121.267 120.500 0.024 0.000 2.173 21 R HA 0.074 4.410 4.340 -0.006 0.000 0.208 21 R C -0.048 176.286 176.300 0.057 0.000 1.035 21 R CA 0.460 56.587 56.100 0.044 0.000 1.004 21 R CB -0.002 30.318 30.300 0.033 0.000 0.917 21 R HN 0.511 nan 8.270 nan 0.000 0.462 22 E N 1.018 121.243 120.200 0.042 0.000 2.265 22 E HA 0.328 4.674 4.350 -0.006 0.000 0.262 22 E C -2.702 173.917 176.600 0.032 0.000 0.889 22 E CA -2.481 53.949 56.400 0.050 0.000 0.789 22 E CB 1.632 31.352 29.700 0.034 0.000 1.221 22 E HN -0.164 nan 8.360 nan 0.000 0.414 23 P HA 0.185 nan 4.420 nan 0.000 0.275 23 P C -0.595 176.843 177.300 0.230 0.000 1.227 23 P CA -0.509 62.692 63.100 0.168 0.000 0.781 23 P CB 0.498 32.358 31.700 0.267 0.000 0.906 24 N N 2.202 121.055 118.700 0.256 0.000 2.418 24 N HA 0.051 4.787 4.740 -0.006 0.000 0.277 24 N C 1.277 177.014 175.510 0.379 0.000 1.317 24 N CA 1.744 54.940 53.050 0.243 0.000 0.922 24 N CB -0.682 37.915 38.487 0.183 0.000 1.194 24 N HN 0.736 nan 8.380 nan 0.000 0.485 25 G N 2.374 111.322 108.800 0.246 0.000 2.176 25 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.232 25 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.232 25 G C 0.075 175.018 174.900 0.072 0.000 0.986 25 G CA 0.088 45.330 45.100 0.237 0.000 0.643 25 G HN 0.611 nan 8.290 nan 0.000 0.522 26 L N 0.883 121.988 121.223 -0.198 0.000 2.534 26 L HA 0.626 4.962 4.340 -0.006 0.000 0.271 26 L C 1.235 177.888 176.870 -0.361 0.000 1.178 26 L CA 0.593 54.982 54.840 -0.751 0.000 0.907 26 L CB 1.172 42.726 42.059 -0.842 0.000 1.164 26 L HN 0.285 nan 8.230 nan 0.000 0.482 27 L N 4.814 125.840 121.223 -0.329 0.000 2.730 27 L HA 0.731 5.067 4.340 -0.006 0.000 0.236 27 L C 0.218 177.044 176.870 -0.073 0.000 1.061 27 L CA 0.940 55.697 54.840 -0.138 0.000 0.898 27 L CB 0.250 42.264 42.059 -0.074 0.000 1.270 27 L HN 0.722 nan 8.230 nan 0.000 0.500 28 A N -0.490 122.308 122.820 -0.037 0.000 2.610 28 A HA 0.654 4.970 4.320 -0.006 0.000 0.291 28 A C -2.148 175.524 177.584 0.146 0.000 1.086 28 A CA -0.333 51.732 52.037 0.047 0.000 0.677 28 A CB 0.977 20.020 19.000 0.073 0.000 1.278 28 A HN 0.093 nan 8.150 nan 0.000 0.414 29 L N 0.448 121.741 121.223 0.117 0.000 2.401 29 L HA 0.750 5.086 4.340 -0.006 0.000 0.266 29 L C 0.475 177.423 176.870 0.131 0.000 0.991 29 L CA 0.934 55.843 54.840 0.115 0.000 0.818 29 L CB 2.052 44.104 42.059 -0.011 0.000 1.321 29 L HN 2.435 nan 8.230 nan 0.000 0.413 30 G N 2.240 111.126 108.800 0.144 0.000 2.508 30 G HA2 0.323 4.279 3.960 -0.006 0.000 0.220 30 G HA3 0.323 4.279 3.960 -0.006 0.000 0.220 30 G C 0.381 175.412 174.900 0.218 0.000 1.287 30 G CA -0.229 44.930 45.100 0.098 0.000 0.916 30 G HN 2.131 nan 8.290 nan 0.000 0.574 31 G N -0.505 108.330 108.800 0.059 0.000 2.509 31 G HA2 0.423 4.379 3.960 -0.006 0.000 0.256 31 G HA3 0.423 4.379 3.960 -0.006 0.000 0.256 31 G C -0.090 174.863 174.900 0.089 0.000 1.152 31 G CA 1.436 46.554 45.100 0.031 0.000 0.951 31 G HN 3.000 nan 8.290 nan 0.000 0.559 32 D N -2.043 118.476 120.400 0.199 0.000 2.779 32 D HA 0.519 5.155 4.640 -0.006 0.000 0.331 32 D C 0.080 176.575 176.300 0.324 0.000 1.331 32 D CA -0.599 53.511 54.000 0.183 0.000 0.866 32 D CB 0.117 40.970 40.800 0.087 0.000 1.409 32 D HN 0.787 nan 8.370 nan 0.000 0.486 33 L N 0.746 122.119 121.223 0.249 0.000 3.094 33 L HA 0.331 4.668 4.340 -0.006 0.000 0.254 33 L C 0.384 177.366 176.870 0.188 0.000 1.298 33 L CA -0.551 54.461 54.840 0.288 0.000 1.050 33 L CB -0.124 42.096 42.059 0.268 0.000 1.420 33 L HN 0.503 nan 8.230 nan 0.000 0.548 34 S N -1.100 114.693 115.700 0.154 0.000 2.573 34 S HA 0.166 4.632 4.470 -0.006 0.000 0.277 34 S C -1.632 173.017 174.600 0.082 0.000 1.346 34 S CA -0.891 57.364 58.200 0.091 0.000 1.034 34 S CB 0.837 64.075 63.200 0.063 0.000 0.879 34 S HN -0.004 nan 8.310 nan 0.000 0.528 35 P HA -0.067 nan 4.420 nan 0.000 0.215 35 P C 1.653 178.963 177.300 0.016 0.000 1.157 35 P CA 1.958 65.063 63.100 0.008 0.000 0.868 35 P CB -0.280 31.415 31.700 -0.009 0.000 0.788 36 A N -0.295 122.538 122.820 0.020 0.000 1.933 36 A HA -0.220 4.096 4.320 -0.006 0.000 0.218 36 A C 2.426 180.044 177.584 0.056 0.000 1.175 36 A CA 1.607 53.654 52.037 0.017 0.000 0.628 36 A CB -1.143 17.864 19.000 0.010 0.000 0.814 36 A HN 0.026 nan 8.150 nan 0.000 0.444 37 R N -0.473 120.075 120.500 0.080 0.000 2.075 37 R HA -0.001 4.335 4.340 -0.006 0.000 0.232 37 R C 2.014 178.467 176.300 0.254 0.000 1.126 37 R CA 1.251 57.425 56.100 0.122 0.000 0.963 37 R CB -0.351 29.990 30.300 0.068 0.000 0.858 37 R HN 0.532 nan 8.270 nan 0.000 0.435 38 L N 1.012 122.405 121.223 0.284 0.000 2.046 38 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 38 L C 1.395 178.484 176.870 0.364 0.000 1.077 38 L CA 0.784 55.861 54.840 0.395 0.000 0.747 38 L CB -0.373 41.850 42.059 0.272 0.000 0.896 38 L HN 0.175 nan 8.230 nan 0.000 0.432 42 Y N 1.386 121.705 120.300 0.033 0.000 2.224 42 Y HA -0.211 4.335 4.550 -0.006 0.000 0.289 42 Y C 2.679 178.612 175.900 0.055 0.000 1.146 42 Y CA 2.313 60.462 58.100 0.082 0.000 1.182 42 Y CB -0.127 38.387 38.460 0.090 0.000 0.983 42 Y HN 0.609 nan 8.280 nan 0.000 0.524 43 Q N 0.626 120.518 119.800 0.154 0.000 2.234 43 Q HA -0.187 4.149 4.340 -0.006 0.000 0.206 43 Q C 1.482 177.509 176.000 0.044 0.000 0.980 43 Q CA 1.451 57.310 55.803 0.093 0.000 0.869 43 Q CB 0.011 28.790 28.738 0.069 0.000 0.912 43 Q HN 0.429 nan 8.270 nan 0.000 0.436 44 R N -1.475 119.024 120.500 -0.002 0.000 2.362 44 R HA 0.165 4.501 4.340 -0.006 0.000 0.227 44 R C 0.597 176.891 176.300 -0.010 0.000 0.905 44 R CA 0.525 56.608 56.100 -0.028 0.000 1.067 44 R CB 0.918 31.174 30.300 -0.074 0.000 1.078 44 R HN 0.377 nan 8.270 nan 0.000 0.516 45 G N 1.800 110.628 108.800 0.047 0.000 2.132 45 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.228 45 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.228 45 G C -0.004 174.964 174.900 0.113 0.000 1.000 45 G CA -0.253 44.966 45.100 0.198 0.000 0.693 45 G HN 0.209 nan 8.290 nan 0.000 0.515 46 I N -0.054 120.464 120.570 -0.085 0.000 2.603 46 I HA 0.835 5.001 4.170 -0.006 0.000 0.300 46 I C 0.143 176.144 176.117 -0.194 0.000 1.017 46 I CA -1.500 59.677 61.300 -0.205 0.000 1.098 46 I CB 1.718 39.418 38.000 -0.500 0.000 1.279 46 I HN 0.186 nan 8.210 nan 0.000 0.437 47 F N 3.935 123.847 119.950 -0.063 0.000 2.631 47 F HA 0.769 5.292 4.527 -0.006 0.000 0.308 47 F C -3.105 172.816 175.800 0.201 0.000 1.097 47 F CA -2.659 55.272 58.000 -0.116 0.000 0.952 47 F CB 1.232 40.095 39.000 -0.229 0.000 1.307 47 F HN 0.073 nan 8.300 nan 0.000 0.450 48 P HA 0.246 nan 4.420 nan 0.000 0.286 48 P C -1.746 175.824 177.300 0.450 0.000 1.261 48 P CA 0.039 63.143 63.100 0.007 0.000 0.821 48 P CB 1.747 33.213 31.700 -0.389 0.000 1.013 49 W N 6.181 127.664 121.300 0.306 0.000 3.473 49 W HA 0.466 5.122 4.660 -0.006 0.000 0.324 49 W C -2.417 174.311 176.519 0.349 0.000 1.099 49 W CA -1.021 56.368 57.345 0.075 0.000 1.277 49 W CB 0.236 29.550 29.460 -0.244 0.000 1.216 49 W HN 0.398 nan 8.180 nan 0.000 0.423 50 F N 2.559 122.610 119.950 0.169 0.000 2.693 50 F HA 0.799 5.323 4.527 -0.006 0.000 0.309 50 F C -0.476 175.379 175.800 0.092 0.000 1.129 50 F CA -1.238 56.792 58.000 0.051 0.000 0.948 50 F CB 0.778 39.814 39.000 0.060 0.000 1.315 50 F HN -0.053 nan 8.300 nan 0.000 0.447 51 S N 1.195 116.962 115.700 0.112 0.000 2.652 51 S HA 0.545 5.011 4.470 -0.006 0.000 0.270 51 S C -2.718 171.956 174.600 0.124 0.000 1.243 51 S CA -1.164 57.069 58.200 0.055 0.000 0.999 51 S CB 0.821 64.043 63.200 0.036 0.000 0.973 51 S HN 0.434 nan 8.310 nan 0.000 0.544 52 P HA 0.179 nan 4.420 nan 0.000 0.262 52 P C 0.846 178.218 177.300 0.120 0.000 1.182 52 P CA 1.047 64.204 63.100 0.095 0.000 0.761 52 P CB 0.093 31.819 31.700 0.043 0.000 0.795 53 G N 1.734 110.623 108.800 0.150 0.000 2.195 53 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.246 53 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.246 53 G C 0.031 174.997 174.900 0.110 0.000 0.984 53 G CA -0.235 44.929 45.100 0.107 0.000 0.633 53 G HN 0.492 nan 8.290 nan 0.000 0.525 54 D N 1.459 121.967 120.400 0.180 0.000 2.340 54 D HA 0.564 5.201 4.640 -0.006 0.000 0.251 54 D C -1.561 174.764 176.300 0.043 0.000 1.080 54 D CA -1.049 53.031 54.000 0.133 0.000 0.971 54 D CB 1.237 42.162 40.800 0.209 0.000 1.137 54 D HN 0.200 nan 8.370 nan 0.000 0.475 55 P HA 0.273 nan 4.420 nan 0.000 0.276 55 P C -0.026 177.005 177.300 -0.449 0.000 1.261 55 P CA -0.425 62.568 63.100 -0.177 0.000 0.800 55 P CB 0.885 32.521 31.700 -0.106 0.000 1.066 56 I N 0.730 120.915 120.570 -0.640 0.000 2.598 56 I HA 0.047 4.214 4.170 -0.006 0.000 0.284 56 I C 0.500 176.285 176.117 -0.553 0.000 1.140 56 I CA 0.217 60.876 61.300 -1.068 0.000 1.420 56 I CB -0.199 37.367 38.000 -0.723 0.000 1.387 56 I HN 0.057 nan 8.210 nan 0.000 0.553 57 L N 6.236 127.190 121.223 -0.448 0.000 2.346 57 L HA 0.465 4.802 4.340 -0.006 0.000 0.276 57 L C -1.181 175.518 176.870 -0.284 0.000 1.006 57 L CA -0.609 54.096 54.840 -0.225 0.000 0.817 57 L CB 1.505 43.550 42.059 -0.023 0.000 1.272 57 L HN 0.518 nan 8.230 nan 0.000 0.421 58 W N 1.324 122.509 121.300 -0.192 0.000 2.666 58 W HA 0.562 5.218 4.660 -0.007 0.000 0.334 58 W C -1.049 175.198 176.519 -0.453 0.000 1.051 58 W CA -0.219 57.046 57.345 -0.132 0.000 1.224 58 W CB 1.471 30.934 29.460 0.005 0.000 1.405 58 W HN 0.291 nan 8.180 nan 0.000 0.513 59 W N 0.896 122.018 121.300 -0.296 0.000 2.950 59 W HA 0.601 5.257 4.660 -0.006 0.000 0.340 59 W C -0.311 175.864 176.519 -0.574 0.000 1.139 59 W CA -1.150 55.913 57.345 -0.470 0.000 1.188 59 W CB 2.067 31.124 29.460 -0.672 0.000 1.426 59 W HN 0.093 nan 8.180 nan 0.000 0.531 60 S N 2.377 118.078 115.700 0.003 0.000 2.413 60 S HA 0.414 4.880 4.470 -0.006 0.000 0.170 60 S C -2.783 171.899 174.600 0.136 0.000 1.294 60 S CA -1.042 57.191 58.200 0.055 0.000 1.201 60 S CB 0.125 63.347 63.200 0.036 0.000 1.328 60 S HN 0.058 nan 8.310 nan 0.000 0.418 61 P HA 0.345 nan 4.420 nan 0.000 0.270 61 P C -1.004 176.363 177.300 0.112 0.000 1.223 61 P CA -0.068 63.138 63.100 0.177 0.000 0.785 61 P CB 0.462 32.272 31.700 0.184 0.000 0.923 62 D N 1.000 121.460 120.400 0.100 0.000 2.686 62 D HA 0.295 4.931 4.640 -0.006 0.000 0.249 62 D C -2.498 173.843 176.300 0.068 0.000 1.260 62 D CA -2.299 51.749 54.000 0.079 0.000 0.910 62 D CB 1.031 41.877 40.800 0.077 0.000 1.323 62 D HN 0.131 nan 8.370 nan 0.000 0.561 63 P HA 0.341 nan 4.420 nan 0.000 0.277 63 P C -0.616 176.697 177.300 0.022 0.000 1.276 63 P CA -0.599 62.532 63.100 0.051 0.000 0.788 63 P CB 0.927 32.657 31.700 0.049 0.000 1.114 64 R N -0.314 120.181 120.500 -0.009 0.000 2.494 64 R HA 0.635 4.971 4.340 -0.006 0.000 0.305 64 R C -0.908 175.309 176.300 -0.138 0.000 0.959 64 R CA -0.662 55.364 56.100 -0.125 0.000 0.864 64 R CB 0.889 31.028 30.300 -0.268 0.000 1.159 64 R HN 0.570 nan 8.270 nan 0.000 0.446 65 A N 3.986 126.696 122.820 -0.184 0.000 2.366 65 A HA 0.559 4.875 4.320 -0.006 0.000 0.272 65 A C -0.444 177.010 177.584 -0.216 0.000 1.135 65 A CA -0.204 51.736 52.037 -0.162 0.000 0.804 65 A CB 0.321 19.222 19.000 -0.165 0.000 1.064 65 A HN 0.751 nan 8.150 nan 0.000 0.499 66 V N 0.635 120.444 119.914 -0.176 0.000 3.130 66 V HA 0.867 4.984 4.120 -0.006 0.000 0.310 66 V C -1.078 174.879 176.094 -0.228 0.000 1.158 66 V CA -0.999 61.159 62.300 -0.237 0.000 1.029 66 V CB 1.746 33.379 31.823 -0.318 0.000 1.057 66 V HN 1.146 nan 8.190 nan 0.000 0.436 67 L N 2.195 123.265 121.223 -0.256 0.000 2.404 67 L HA 0.703 5.039 4.340 -0.006 0.000 0.272 67 L C -1.244 175.519 176.870 -0.179 0.000 0.980 67 L CA -0.377 54.376 54.840 -0.145 0.000 0.836 67 L CB 1.552 43.578 42.059 -0.054 0.000 1.238 67 L HN 0.856 nan 8.230 nan 0.000 0.408 68 W N 7.675 128.998 121.300 0.038 0.000 2.356 68 W HA 0.348 5.004 4.660 -0.007 0.000 0.311 68 W C -1.129 175.421 176.519 0.053 0.000 1.328 68 W CA -1.212 56.153 57.345 0.034 0.000 1.251 68 W CB 0.710 30.171 29.460 0.002 0.000 1.280 68 W HN 0.506 nan 8.180 nan 0.000 0.524 69 P HA -0.288 nan 4.420 nan 0.000 0.218 69 P C 1.184 178.569 177.300 0.143 0.000 1.148 69 P CA 1.918 65.138 63.100 0.199 0.000 0.822 69 P CB 0.170 32.026 31.700 0.259 0.000 0.784 70 E N -0.231 120.059 120.200 0.151 0.000 2.482 70 E HA -0.005 4.341 4.350 -0.006 0.000 0.196 70 E C 0.908 177.560 176.600 0.087 0.000 1.047 70 E CA 0.658 57.110 56.400 0.086 0.000 0.869 70 E CB -0.620 29.112 29.700 0.054 0.000 0.836 70 E HN 0.140 nan 8.360 nan 0.000 0.520 71 S N 0.738 116.520 115.700 0.136 0.000 2.554 71 S HA 0.151 4.618 4.470 -0.006 0.000 0.226 71 S C 0.388 175.057 174.600 0.114 0.000 0.980 71 S CA -0.604 57.673 58.200 0.128 0.000 0.939 71 S CB -0.095 63.213 63.200 0.180 0.000 0.832 71 S HN 0.225 nan 8.310 nan 0.000 0.486 72 L N 3.311 124.586 121.223 0.087 0.000 2.540 72 L HA 0.133 4.469 4.340 -0.006 0.000 0.276 72 L C -0.133 176.769 176.870 0.053 0.000 1.212 72 L CA 0.457 55.329 54.840 0.053 0.000 0.893 72 L CB -0.073 41.996 42.059 0.017 0.000 1.138 72 L HN 0.192 nan 8.230 nan 0.000 0.491 73 H N 5.799 124.857 119.070 -0.021 0.000 2.594 73 H HA 0.485 5.038 4.556 -0.006 0.000 0.304 73 H C -0.913 174.394 175.328 -0.036 0.000 1.068 73 H CA -0.580 55.455 56.048 -0.022 0.000 1.308 73 H CB 0.423 30.172 29.762 -0.023 0.000 1.409 73 H HN 0.510 nan 8.280 nan 0.000 0.460 74 I N 5.097 125.307 120.570 -0.601 0.000 2.382 74 I HA 0.129 4.295 4.170 -0.006 0.000 0.286 74 I C 0.411 176.200 176.117 -0.546 0.000 1.002 74 I CA -0.535 60.514 61.300 -0.419 0.000 1.135 74 I CB 1.033 38.895 38.000 -0.230 0.000 1.288 74 I HN 0.728 nan 8.210 nan 0.000 0.448 75 S N 6.666 122.150 115.700 -0.361 0.000 2.589 75 S HA 0.196 4.662 4.470 -0.006 0.000 0.265 75 S C 1.421 175.972 174.600 -0.081 0.000 1.342 75 S CA -0.426 57.673 58.200 -0.167 0.000 1.005 75 S CB 0.918 64.108 63.200 -0.018 0.000 0.909 75 S HN 0.750 nan 8.310 nan 0.000 0.555 76 R N 0.992 121.482 120.500 -0.017 0.000 2.092 76 R HA 0.008 4.345 4.340 -0.006 0.000 0.231 76 R C 1.000 177.315 176.300 0.026 0.000 1.119 76 R CA 1.087 57.191 56.100 0.006 0.000 0.970 76 R CB -0.975 29.339 30.300 0.022 0.000 0.864 76 R HN 0.475 nan 8.270 nan 0.000 0.440 80 R N 0.569 121.136 120.500 0.111 0.000 2.075 80 R HA 0.028 4.365 4.340 -0.006 0.000 0.232 80 R C 2.205 178.584 176.300 0.131 0.000 1.126 80 R CA 1.682 57.842 56.100 0.099 0.000 0.963 80 R CB -0.306 30.042 30.300 0.080 0.000 0.858 80 R HN 0.083 nan 8.270 nan 0.000 0.435 81 F N 0.811 120.781 119.950 0.033 0.000 2.134 81 F HA -0.232 4.292 4.527 -0.005 0.000 0.299 81 F C 2.435 178.268 175.800 0.056 0.000 1.097 81 F CA 1.894 59.913 58.000 0.031 0.000 1.264 81 F CB -0.217 38.805 39.000 0.036 0.000 1.001 81 F HN 0.048 nan 8.300 nan 0.000 0.479 82 H N 0.443 119.637 119.070 0.206 0.000 2.457 82 H HA -0.104 4.449 4.556 -0.006 0.000 0.294 82 H C 2.240 177.589 175.328 0.035 0.000 1.064 82 H CA 1.824 57.926 56.048 0.089 0.000 1.330 82 H CB -0.248 29.543 29.762 0.048 0.000 1.395 82 H HN 0.283 nan 8.280 nan 0.000 0.541 83 K N 0.384 120.782 120.400 -0.003 0.000 2.209 83 K HA -0.077 4.239 4.320 -0.006 0.000 0.204 83 K C 0.573 177.113 176.600 -0.100 0.000 1.048 83 K CA 1.132 57.391 56.287 -0.046 0.000 0.940 83 K CB 0.170 32.670 32.500 -0.000 0.000 0.729 83 K HN 0.299 nan 8.250 nan 0.000 0.451 84 R N 0.489 120.893 120.500 -0.160 0.000 2.748 84 R HA 0.145 4.481 4.340 -0.006 0.000 0.395 84 R C -0.389 175.702 176.300 -0.348 0.000 1.128 84 R CA -0.246 55.727 56.100 -0.212 0.000 1.042 84 R CB 1.130 31.311 30.300 -0.199 0.000 1.392 84 R HN -0.057 nan 8.270 nan 0.000 0.582 85 S N 2.474 117.992 115.700 -0.303 0.000 2.558 85 S HA 0.056 4.523 4.470 -0.006 0.000 0.293 85 S C -1.148 173.270 174.600 -0.303 0.000 1.292 85 S CA -0.893 57.103 58.200 -0.341 0.000 1.063 85 S CB 0.610 63.831 63.200 0.034 0.000 0.831 85 S HN 0.243 nan 8.310 nan 0.000 0.499 86 P HA 0.151 nan 4.420 nan 0.000 0.261 86 P C -0.705 176.476 177.300 -0.198 0.000 1.268 86 P CA 0.172 63.036 63.100 -0.393 0.000 0.833 86 P CB 0.016 31.403 31.700 -0.522 0.000 1.231 87 Y N 0.264 120.666 120.300 0.169 0.000 2.453 87 Y HA 0.522 5.068 4.550 -0.007 0.000 0.326 87 Y C 1.163 177.256 175.900 0.322 0.000 1.186 87 Y CA -1.312 56.932 58.100 0.240 0.000 1.200 87 Y CB 1.659 40.269 38.460 0.249 0.000 1.247 87 Y HN -0.311 nan 8.280 nan 0.000 0.482 88 R N 1.094 121.892 120.500 0.496 0.000 2.514 88 R HA 0.730 5.067 4.340 -0.006 0.000 0.301 88 R C -2.104 174.476 176.300 0.466 0.000 0.962 88 R CA -0.577 55.761 56.100 0.396 0.000 0.882 88 R CB 1.396 31.841 30.300 0.242 0.000 1.143 88 R HN 0.568 nan 8.270 nan 0.000 0.452 89 V N 3.588 123.753 119.914 0.418 0.000 2.495 89 V HA 0.474 4.590 4.120 -0.006 0.000 0.298 89 V C 0.045 176.249 176.094 0.182 0.000 1.031 89 V CA -0.531 61.941 62.300 0.287 0.000 0.871 89 V CB 1.777 33.746 31.823 0.245 0.000 0.988 89 V HN 1.065 nan 8.190 nan 0.000 0.432 93 Y N 0.964 121.446 120.300 0.302 0.000 2.365 93 Y HA 0.388 4.934 4.550 -0.008 0.000 0.293 93 Y C 1.325 177.406 175.900 0.302 0.000 1.119 93 Y CA 0.627 58.909 58.100 0.303 0.000 1.203 93 Y CB 0.553 39.253 38.460 0.401 0.000 1.026 93 Y HN 0.185 nan 8.280 nan 0.000 0.549 94 A N -1.556 121.526 122.820 0.436 0.000 3.474 94 A HA 0.211 4.527 4.320 -0.006 0.000 0.251 94 A C 0.518 178.180 177.584 0.130 0.000 1.062 94 A CA -0.564 51.648 52.037 0.292 0.000 0.945 94 A CB -1.351 17.861 19.000 0.353 0.000 1.296 94 A HN 0.290 nan 8.150 nan 0.000 0.592 95 F N 1.176 121.060 119.950 -0.111 0.000 2.126 95 F HA -0.083 4.440 4.527 -0.007 0.000 0.299 95 F C 2.078 177.770 175.800 -0.181 0.000 1.096 95 F CA 2.843 60.654 58.000 -0.315 0.000 1.255 95 F CB 0.000 38.392 39.000 -1.014 0.000 0.997 95 F HN 0.447 nan 8.300 nan 0.000 0.479 96 G N -0.636 108.287 108.800 0.204 0.000 2.446 96 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.217 96 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.217 96 G C 1.473 176.300 174.900 -0.122 0.000 1.168 96 G CA 0.916 46.072 45.100 0.094 0.000 0.771 96 G HN 0.459 nan 8.290 nan 0.000 0.551 97 Q N -0.366 119.378 119.800 -0.094 0.000 2.167 97 Q HA -0.009 4.327 4.340 -0.006 0.000 0.202 97 Q C 2.852 178.677 176.000 -0.292 0.000 0.970 97 Q CA 0.973 56.683 55.803 -0.156 0.000 0.855 97 Q CB -0.110 28.593 28.738 -0.058 0.000 0.911 97 Q HN 0.410 nan 8.270 nan 0.000 0.438 98 V N 1.089 120.831 119.914 -0.287 0.000 2.307 98 V HA -0.243 3.873 4.120 -0.006 0.000 0.245 98 V C 2.110 177.897 176.094 -0.511 0.000 1.045 98 V CA 1.518 63.645 62.300 -0.288 0.000 1.024 98 V CB -0.361 31.328 31.823 -0.224 0.000 0.651 98 V HN 0.389 nan 8.190 nan 0.000 0.449 99 I N -0.377 119.745 120.570 -0.746 0.000 2.394 99 I HA -0.170 3.996 4.170 -0.006 0.000 0.251 99 I C 2.560 178.351 176.117 -0.542 0.000 1.136 99 I CA 1.352 62.154 61.300 -0.830 0.000 1.425 99 I CB -0.061 37.293 38.000 -1.077 0.000 1.079 99 I HN 0.293 nan 8.210 nan 0.000 0.425 100 E N 0.745 120.664 120.200 -0.468 0.000 2.072 100 E HA -0.146 4.201 4.350 -0.006 0.000 0.191 100 E C 2.116 178.402 176.600 -0.523 0.000 0.985 100 E CA 1.284 57.445 56.400 -0.399 0.000 0.801 100 E CB -0.597 28.923 29.700 -0.301 0.000 0.750 100 E HN 0.638 nan 8.360 nan 0.000 0.452 101 G N 0.245 108.549 108.800 -0.827 0.000 2.422 101 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.218 101 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.218 101 G C 1.894 176.204 174.900 -0.983 0.000 1.140 101 G CA 0.969 45.248 45.100 -1.368 0.000 0.775 101 G HN 0.306 nan 8.290 nan 0.000 0.545 102 C N 0.761 119.668 119.300 -0.655 0.000 2.466 102 C HA 0.265 4.721 4.460 -0.006 0.000 0.278 102 C C 3.498 178.302 174.990 -0.310 0.000 1.288 102 C CA 0.730 59.580 59.018 -0.281 0.000 1.722 102 C CB -0.786 26.897 27.740 -0.094 0.000 2.017 102 C HN 0.547 nan 8.230 nan 0.000 0.488 103 A N 1.057 123.656 122.820 -0.369 0.000 2.015 103 A HA -0.095 4.221 4.320 -0.006 0.000 0.219 103 A C 2.155 179.580 177.584 -0.265 0.000 1.163 103 A CA 1.894 53.723 52.037 -0.346 0.000 0.646 103 A CB -0.596 18.205 19.000 -0.331 0.000 0.806 103 A HN 0.691 nan 8.150 nan 0.000 0.448 104 S N -0.691 114.849 115.700 -0.266 0.000 2.631 104 S HA 0.048 4.514 4.470 -0.006 0.000 0.217 104 S C 0.527 175.035 174.600 -0.155 0.000 0.958 104 S CA 0.087 58.167 58.200 -0.200 0.000 0.920 104 S CB -0.256 62.817 63.200 -0.211 0.000 0.776 104 S HN 0.545 nan 8.310 nan 0.000 0.517 110 T N -1.873 112.622 114.554 -0.098 0.000 2.929 110 T HA -0.145 4.201 4.350 -0.006 0.000 0.271 110 T C 2.074 176.750 174.700 -0.040 0.000 1.085 110 T CA 1.578 63.642 62.100 -0.060 0.000 1.125 110 T CB -0.536 68.341 68.868 0.016 0.000 0.874 110 T HN 0.687 nan 8.240 nan 0.000 0.494 111 W N 1.750 123.007 121.300 -0.073 0.000 2.800 111 W HA 0.322 4.979 4.660 -0.006 0.000 0.249 111 W C 0.211 176.620 176.519 -0.183 0.000 1.294 111 W CA -0.569 56.697 57.345 -0.132 0.000 1.402 111 W CB -0.771 28.674 29.460 -0.025 0.000 1.126 111 W HN 0.219 nan 8.180 nan 0.000 0.652 112 I N 4.066 124.265 120.570 -0.617 0.000 2.213 112 I HA 0.020 4.187 4.170 -0.006 0.000 0.295 112 I C 1.130 177.073 176.117 -0.290 0.000 1.172 112 I CA 0.035 60.981 61.300 -0.590 0.000 1.443 112 I CB -0.428 37.080 38.000 -0.821 0.000 1.491 112 I HN -0.192 nan 8.210 nan 0.000 0.652 113 T N 0.609 115.064 114.554 -0.166 0.000 2.770 113 T HA 0.185 4.531 4.350 -0.006 0.000 0.281 113 T C 1.353 176.027 174.700 -0.044 0.000 0.981 113 T CA -0.485 61.566 62.100 -0.083 0.000 0.955 113 T CB 1.385 70.241 68.868 -0.021 0.000 1.060 113 T HN 0.560 nan 8.240 nan 0.000 0.531 114 R N 0.077 120.567 120.500 -0.016 0.000 2.096 114 R HA -0.076 4.260 4.340 -0.006 0.000 0.240 114 R C 2.516 178.845 176.300 0.048 0.000 1.139 114 R CA 2.044 58.144 56.100 0.000 0.000 0.952 114 R CB -1.306 28.997 30.300 0.004 0.000 0.854 114 R HN 0.857 nan 8.270 nan 0.000 0.436 115 G N -0.136 108.717 108.800 0.088 0.000 2.422 115 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.218 115 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.218 115 G C 1.394 176.409 174.900 0.191 0.000 1.146 115 G CA 0.854 46.038 45.100 0.140 0.000 0.769 115 G HN 0.247 nan 8.290 nan 0.000 0.547 116 V N 0.423 120.451 119.914 0.190 0.000 2.307 116 V HA -0.145 3.971 4.120 -0.006 0.000 0.245 116 V C 3.012 179.280 176.094 0.290 0.000 1.045 116 V CA 1.339 63.810 62.300 0.286 0.000 1.024 116 V CB -0.276 31.642 31.823 0.158 0.000 0.651 116 V HN 0.242 nan 8.190 nan 0.000 0.449 117 V N 0.172 120.153 119.914 0.112 0.000 2.287 117 V HA -0.314 3.802 4.120 -0.006 0.000 0.248 117 V C 2.425 178.627 176.094 0.179 0.000 1.053 117 V CA 2.327 64.676 62.300 0.082 0.000 1.027 117 V CB -0.725 31.078 31.823 -0.033 0.000 0.646 117 V HN 0.638 nan 8.190 nan 0.000 0.447 118 E N 0.250 120.534 120.200 0.140 0.000 2.077 118 E HA -0.191 4.155 4.350 -0.006 0.000 0.193 118 E C 2.316 179.020 176.600 0.174 0.000 0.989 118 E CA 1.286 57.771 56.400 0.141 0.000 0.800 118 E CB -0.367 29.390 29.700 0.094 0.000 0.746 118 E HN 0.615 nan 8.360 nan 0.000 0.452 119 A N 0.582 123.514 122.820 0.187 0.000 1.902 119 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 119 A C 1.764 179.350 177.584 0.005 0.000 1.181 119 A CA 1.250 53.352 52.037 0.108 0.000 0.623 119 A CB -0.648 18.436 19.000 0.139 0.000 0.818 119 A HN 0.257 nan 8.150 nan 0.000 0.443 120 Y N -1.559 118.846 120.300 0.175 0.000 2.395 120 Y HA -0.063 4.483 4.550 -0.007 0.000 0.293 120 Y C 2.346 178.278 175.900 0.053 0.000 1.123 120 Y CA 1.336 59.540 58.100 0.173 0.000 1.227 120 Y CB -0.568 38.069 38.460 0.296 0.000 1.012 120 Y HN 0.611 nan 8.280 nan 0.000 0.552 121 H N 0.196 119.363 119.070 0.161 0.000 2.389 121 H HA -0.064 4.488 4.556 -0.007 0.000 0.299 121 H C 2.190 177.468 175.328 -0.084 0.000 1.081 121 H CA 1.630 57.685 56.048 0.011 0.000 1.345 121 H CB 0.164 29.987 29.762 0.102 0.000 1.393 121 H HN 0.084 nan 8.280 nan 0.000 0.520 122 R N -0.195 120.317 120.500 0.019 0.000 2.081 122 R HA -0.113 4.223 4.340 -0.006 0.000 0.235 122 R C 2.415 178.623 176.300 -0.152 0.000 1.131 122 R CA 1.525 57.599 56.100 -0.044 0.000 0.960 122 R CB -0.341 29.960 30.300 0.002 0.000 0.856 122 R HN 0.354 nan 8.270 nan 0.000 0.436 123 L N -0.492 120.623 121.223 -0.179 0.000 2.083 123 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 123 L C 2.570 179.241 176.870 -0.332 0.000 1.083 123 L CA 1.423 56.143 54.840 -0.200 0.000 0.752 123 L CB -0.532 41.398 42.059 -0.216 0.000 0.899 123 L HN 0.303 nan 8.230 nan 0.000 0.433 124 H N 0.454 119.133 119.070 -0.652 0.000 2.321 124 H HA -0.159 4.393 4.556 -0.007 0.000 0.300 124 H C 2.087 177.070 175.328 -0.574 0.000 1.087 124 H CA 1.795 57.301 56.048 -0.905 0.000 1.319 124 H CB 0.109 28.820 29.762 -1.753 0.000 1.379 124 H HN 0.274 nan 8.280 nan 0.000 0.501 125 E N 0.013 119.830 120.200 -0.639 0.000 2.204 125 E HA -0.107 4.239 4.350 -0.006 0.000 0.194 125 E C 1.908 178.319 176.600 -0.315 0.000 0.989 125 E CA 0.908 57.037 56.400 -0.453 0.000 0.824 125 E CB 0.032 29.591 29.700 -0.234 0.000 0.756 125 E HN 0.521 nan 8.360 nan 0.000 0.477 126 L N -0.249 120.822 121.223 -0.254 0.000 2.599 126 L HA 0.080 4.416 4.340 -0.006 0.000 0.230 126 L C 1.313 178.029 176.870 -0.256 0.000 1.141 126 L CA 0.398 55.154 54.840 -0.141 0.000 0.877 126 L CB -0.036 42.034 42.059 0.018 0.000 1.009 126 L HN 0.249 nan 8.230 nan 0.000 0.447 127 G N -0.724 107.833 108.800 -0.405 0.000 2.136 127 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.242 127 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.242 127 G C 0.602 175.110 174.900 -0.653 0.000 0.989 127 G CA 0.148 44.977 45.100 -0.452 0.000 0.682 127 G HN 0.472 nan 8.290 nan 0.000 0.522 128 H N -0.783 118.039 119.070 -0.413 0.000 2.855 128 H HA 0.536 5.088 4.556 -0.006 0.000 0.259 128 H C 1.472 176.390 175.328 -0.684 0.000 0.972 128 H CA 0.923 56.727 56.048 -0.407 0.000 1.213 128 H CB 0.992 30.614 29.762 -0.233 0.000 1.451 128 H HN 0.737 nan 8.280 nan 0.000 0.484 129 A N 1.693 124.099 122.820 -0.690 0.000 2.337 129 A HA 0.567 4.883 4.320 -0.006 0.000 0.329 129 A C -0.811 176.428 177.584 -0.575 0.000 1.146 129 A CA -0.488 51.270 52.037 -0.463 0.000 0.800 129 A CB 1.401 20.327 19.000 -0.123 0.000 1.220 129 A HN 0.259 nan 8.150 nan 0.000 0.472 130 H N 0.643 119.884 119.070 0.286 0.000 2.851 130 H HA 0.618 5.171 4.556 -0.006 0.000 0.372 130 H C -0.609 175.039 175.328 0.532 0.000 1.158 130 H CA -0.310 55.962 56.048 0.373 0.000 1.159 130 H CB 2.164 31.913 29.762 -0.020 0.000 1.757 130 H HN 0.780 nan 8.280 nan 0.000 0.546 131 S N 2.183 118.234 115.700 0.584 0.000 2.568 131 S HA 0.638 5.104 4.470 -0.006 0.000 0.302 131 S C -0.492 174.240 174.600 0.221 0.000 1.082 131 S CA -0.853 57.522 58.200 0.293 0.000 1.009 131 S CB 1.658 64.907 63.200 0.082 0.000 1.069 131 S HN 0.375 nan 8.310 nan 0.000 0.500 132 I N 1.815 122.434 120.570 0.081 0.000 2.418 132 I HA 0.475 4.641 4.170 -0.006 0.000 0.287 132 I C -0.583 175.507 176.117 -0.045 0.000 1.008 132 I CA -0.552 60.770 61.300 0.037 0.000 1.104 132 I CB 1.443 39.423 38.000 -0.033 0.000 1.264 132 I HN 0.746 nan 8.210 nan 0.000 0.438 133 E N 4.566 124.730 120.200 -0.060 0.000 2.191 133 E HA 0.603 4.949 4.350 -0.006 0.000 0.274 133 E C -0.866 175.515 176.600 -0.364 0.000 0.948 133 E CA -0.539 55.693 56.400 -0.280 0.000 0.802 133 E CB 2.492 32.007 29.700 -0.309 0.000 1.137 133 E HN 0.250 nan 8.360 nan 0.000 0.397 134 V N 2.879 122.449 119.914 -0.574 0.000 2.448 134 V HA 0.478 4.594 4.120 -0.006 0.000 0.295 134 V C -1.118 174.646 176.094 -0.549 0.000 1.025 134 V CA -0.868 61.173 62.300 -0.431 0.000 0.859 134 V CB 0.608 32.138 31.823 -0.487 0.000 0.988 134 V HN 0.610 nan 8.190 nan 0.000 0.431 135 W N 3.440 124.728 121.300 -0.020 0.000 2.666 135 W HA 0.772 5.430 4.660 -0.004 0.000 0.334 135 W C -0.003 176.624 176.519 0.180 0.000 1.051 135 W CA -0.866 56.511 57.345 0.053 0.000 1.224 135 W CB 1.626 31.129 29.460 0.072 0.000 1.405 135 W HN 0.414 nan 8.180 nan 0.000 0.513 136 R N 2.730 123.483 120.500 0.421 0.000 2.272 136 R HA 0.342 4.678 4.340 -0.006 0.000 0.323 136 R C 0.352 176.826 176.300 0.289 0.000 1.002 136 R CA -0.136 56.203 56.100 0.398 0.000 0.900 136 R CB -0.059 30.461 30.300 0.367 0.000 1.151 136 R HN 0.766 nan 8.270 nan 0.000 0.507 137 E N 1.528 121.867 120.200 0.233 0.000 3.130 137 E HA -0.326 4.020 4.350 -0.006 0.000 0.381 137 E C -0.363 176.336 176.600 0.165 0.000 1.488 137 E CA 2.067 58.555 56.400 0.146 0.000 1.362 137 E CB -0.768 28.998 29.700 0.109 0.000 1.656 137 E HN 0.859 nan 8.360 nan 0.000 0.504 138 D N 1.243 121.731 120.400 0.147 0.000 2.368 138 D HA 0.066 4.702 4.640 -0.006 0.000 0.218 138 D C -0.065 176.439 176.300 0.339 0.000 1.112 138 D CA 0.277 54.362 54.000 0.142 0.000 0.834 138 D CB -0.004 40.830 40.800 0.056 0.000 0.953 138 D HN 0.318 nan 8.370 nan 0.000 0.505 139 E N 0.856 121.282 120.200 0.377 0.000 2.134 139 E HA 0.254 4.600 4.350 -0.006 0.000 0.278 139 E C -0.873 175.928 176.600 0.336 0.000 0.959 139 E CA -0.970 55.627 56.400 0.329 0.000 0.783 139 E CB 1.030 30.850 29.700 0.201 0.000 1.095 139 E HN 0.035 nan 8.360 nan 0.000 0.399 140 L N 6.372 127.700 121.223 0.174 0.000 2.433 140 L HA 0.068 4.405 4.340 -0.006 0.000 0.275 140 L C 0.291 177.078 176.870 -0.139 0.000 1.128 140 L CA 0.366 55.027 54.840 -0.298 0.000 0.875 140 L CB 1.173 42.992 42.059 -0.400 0.000 1.171 140 L HN 0.574 nan 8.230 nan 0.000 0.463 141 V N 2.309 122.064 119.914 -0.265 0.000 3.477 141 V HA 0.829 4.945 4.120 -0.006 0.000 0.297 141 V C 0.572 176.337 176.094 -0.549 0.000 1.433 141 V CA 0.468 62.617 62.300 -0.252 0.000 1.052 141 V CB -0.439 31.273 31.823 -0.184 0.000 0.895 141 V HN 0.945 nan 8.190 nan 0.000 0.438 142 G N -1.707 106.573 108.800 -0.867 0.000 2.322 142 G HA2 0.675 4.631 3.960 -0.006 0.000 0.295 142 G HA3 0.675 4.631 3.960 -0.006 0.000 0.295 142 G C -0.525 173.665 174.900 -1.184 0.000 1.369 142 G CA 0.295 44.498 45.100 -1.496 0.000 0.821 142 G HN 1.395 nan 8.290 nan 0.000 0.536 146 G N 0.251 109.147 108.800 0.159 0.000 2.548 146 G HA2 0.550 4.506 3.960 -0.006 0.000 0.301 146 G HA3 0.550 4.506 3.960 -0.006 0.000 0.301 146 G C -2.416 172.232 174.900 -0.421 0.000 1.349 146 G CA -0.715 44.132 45.100 -0.421 0.000 0.792 146 G HN 0.866 nan 8.290 nan 0.000 0.481 147 V N 0.655 120.129 119.914 -0.733 0.000 2.459 147 V HA 0.703 4.819 4.120 -0.006 0.000 0.295 147 V C 0.685 176.490 176.094 -0.480 0.000 1.029 147 V CA -0.397 61.584 62.300 -0.533 0.000 0.874 147 V CB 1.135 32.500 31.823 -0.763 0.000 0.985 147 V HN 1.253 nan 8.190 nan 0.000 0.438 148 A N 4.309 127.061 122.820 -0.113 0.000 2.354 148 A HA 0.677 4.993 4.320 -0.006 0.000 0.269 148 A C -0.022 177.678 177.584 0.194 0.000 1.109 148 A CA -0.345 51.817 52.037 0.208 0.000 0.800 148 A CB 0.577 19.790 19.000 0.354 0.000 1.045 148 A HN 0.706 nan 8.150 nan 0.000 0.489 149 Q N 1.474 121.436 119.800 0.270 0.000 3.122 149 Q HA 0.382 4.718 4.340 -0.006 0.000 0.282 149 Q C 0.799 176.959 176.000 0.267 0.000 0.947 149 Q CA 0.563 56.506 55.803 0.233 0.000 0.812 149 Q CB 0.810 29.664 28.738 0.194 0.000 1.333 149 Q HN 1.611 nan 8.270 nan 0.000 0.430 150 G N 1.553 110.532 108.800 0.299 0.000 2.557 150 G HA2 -0.419 3.537 3.960 -0.006 0.000 0.292 150 G HA3 -0.419 3.537 3.960 -0.006 0.000 0.292 150 G C 0.686 175.759 174.900 0.288 0.000 1.162 150 G CA 0.806 46.059 45.100 0.256 0.000 0.964 150 G HN 0.533 nan 8.290 nan 0.000 0.541 151 T N -0.854 113.821 114.554 0.202 0.000 3.122 151 T HA 0.575 4.921 4.350 -0.006 0.000 0.250 151 T C 0.535 175.430 174.700 0.325 0.000 1.067 151 T CA 1.106 63.293 62.100 0.144 0.000 0.966 151 T CB 0.362 69.223 68.868 -0.011 0.000 1.002 151 T HN 1.250 nan 8.240 nan 0.000 0.542 152 L N 0.975 122.431 121.223 0.389 0.000 2.317 152 L HA 0.778 5.114 4.340 -0.006 0.000 0.281 152 L C -1.393 175.791 176.870 0.522 0.000 1.024 152 L CA -1.418 53.670 54.840 0.413 0.000 0.810 152 L CB 1.479 43.679 42.059 0.235 0.000 1.240 152 L HN 0.178 nan 8.230 nan 0.000 0.427 153 F N 4.968 125.102 119.950 0.307 0.000 2.467 153 F HA 0.496 5.020 4.527 -0.006 0.000 0.336 153 F C -0.595 175.248 175.800 0.072 0.000 1.123 153 F CA -0.683 57.415 58.000 0.163 0.000 0.964 153 F CB 1.042 40.023 39.000 -0.032 0.000 1.136 153 F HN 0.504 nan 8.300 nan 0.000 0.447 154 C N 5.342 124.342 119.300 -0.501 0.000 2.225 154 C HA 0.574 5.030 4.460 -0.006 0.000 0.328 154 C C 0.994 175.629 174.990 -0.593 0.000 1.187 154 C CA -0.897 57.921 59.018 -0.334 0.000 1.665 154 C CB -0.619 27.072 27.740 -0.082 0.000 2.253 154 C HN 1.019 nan 8.230 nan 0.000 0.497 155 G N 2.835 111.415 108.800 -0.367 0.000 2.406 155 G HA2 0.307 4.263 3.960 -0.006 0.000 0.251 155 G HA3 0.307 4.263 3.960 -0.006 0.000 0.251 155 G C 0.539 175.195 174.900 -0.406 0.000 1.271 155 G CA 0.030 44.936 45.100 -0.324 0.000 0.859 155 G HN 0.771 nan 8.290 nan 0.000 0.540 156 E N 0.573 120.458 120.200 -0.525 0.000 2.121 156 E HA 0.151 4.497 4.350 -0.006 0.000 0.194 156 E C 0.859 177.194 176.600 -0.442 0.000 0.940 156 E CA 0.505 56.568 56.400 -0.562 0.000 0.884 156 E CB 0.670 29.803 29.700 -0.945 0.000 0.874 156 E HN 0.413 nan 8.360 nan 0.000 0.471 160 S N 1.702 117.251 115.700 -0.250 0.000 2.614 160 S HA 0.717 5.183 4.470 -0.006 0.000 0.275 160 S C -1.163 173.346 174.600 -0.152 0.000 1.161 160 S CA -0.675 57.310 58.200 -0.358 0.000 0.969 160 S CB 1.343 64.395 63.200 -0.246 0.000 1.059 160 S HN 0.891 nan 8.310 nan 0.000 0.482 164 N N 1.207 119.800 118.700 -0.178 0.000 2.778 164 N HA -0.305 4.431 4.740 -0.006 0.000 0.249 164 N C 0.749 176.208 175.510 -0.085 0.000 1.069 164 N CA 1.294 54.214 53.050 -0.216 0.000 0.831 164 N CB -1.488 36.634 38.487 -0.608 0.000 1.142 164 N HN 0.542 nan 8.380 nan 0.000 0.573 165 A N 0.668 123.385 122.820 -0.173 0.000 1.858 165 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 165 A C 2.278 179.658 177.584 -0.340 0.000 1.190 165 A CA 2.616 54.397 52.037 -0.426 0.000 0.617 165 A CB -0.842 17.813 19.000 -0.575 0.000 0.827 165 A HN 0.654 nan 8.150 nan 0.000 0.443 166 S N -0.344 115.179 115.700 -0.295 0.000 2.402 166 S HA -0.140 4.326 4.470 -0.006 0.000 0.229 166 S C 1.839 176.352 174.600 -0.145 0.000 1.021 166 S CA 1.294 59.350 58.200 -0.239 0.000 0.974 166 S CB -0.286 62.802 63.200 -0.186 0.000 0.800 166 S HN 0.477 nan 8.310 nan 0.000 0.484 167 K N 1.147 121.480 120.400 -0.112 0.000 2.097 167 K HA -0.025 4.292 4.320 -0.006 0.000 0.206 167 K C 2.311 178.841 176.600 -0.117 0.000 1.049 167 K CA 1.636 57.866 56.287 -0.094 0.000 0.933 167 K CB -1.132 31.313 32.500 -0.092 0.000 0.717 167 K HN 0.483 nan 8.250 nan 0.000 0.442 168 T N 1.471 115.968 114.554 -0.095 0.000 2.746 168 T HA -0.122 4.224 4.350 -0.006 0.000 0.267 168 T C 1.999 176.625 174.700 -0.122 0.000 1.039 168 T CA 1.442 63.490 62.100 -0.086 0.000 1.142 168 T CB -0.204 68.729 68.868 0.108 0.000 0.866 168 T HN 0.329 nan 8.240 nan 0.000 0.444 169 A N 1.219 123.964 122.820 -0.125 0.000 1.877 169 A HA -0.032 4.284 4.320 -0.006 0.000 0.216 169 A C 2.240 179.802 177.584 -0.036 0.000 1.186 169 A CA 1.347 53.328 52.037 -0.094 0.000 0.620 169 A CB -0.812 18.097 19.000 -0.152 0.000 0.822 169 A HN 0.404 nan 8.150 nan 0.000 0.443 170 L N -0.568 120.621 121.223 -0.058 0.000 2.056 170 L HA -0.037 4.299 4.340 -0.006 0.000 0.207 170 L C 2.294 179.165 176.870 0.002 0.000 1.078 170 L CA 1.773 56.611 54.840 -0.003 0.000 0.749 170 L CB -0.455 41.580 42.059 -0.041 0.000 0.901 170 L HN 0.481 nan 8.230 nan 0.000 0.433 171 L N -1.644 119.520 121.223 -0.098 0.000 2.017 171 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 171 L C 2.302 179.090 176.870 -0.137 0.000 1.073 171 L CA 1.581 56.323 54.840 -0.164 0.000 0.745 171 L CB -0.225 41.635 42.059 -0.333 0.000 0.894 171 L HN 0.103 nan 8.230 nan 0.000 0.432 172 V N -0.329 119.501 119.914 -0.140 0.000 2.358 172 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 172 V C 2.226 178.344 176.094 0.039 0.000 1.047 172 V CA 2.090 64.354 62.300 -0.060 0.000 1.035 172 V CB -0.753 31.047 31.823 -0.039 0.000 0.658 172 V HN 0.533 nan 8.190 nan 0.000 0.452 173 F N 0.463 120.380 119.950 -0.055 0.000 2.102 173 F HA -0.217 4.306 4.527 -0.007 0.000 0.298 173 F C 2.439 178.253 175.800 0.024 0.000 1.105 173 F CA 1.738 59.717 58.000 -0.036 0.000 1.239 173 F CB -0.723 38.206 39.000 -0.118 0.000 0.991 173 F HN 0.132 nan 8.300 nan 0.000 0.474 174 C N 0.660 119.928 119.300 -0.054 0.000 2.413 174 C HA -0.206 4.250 4.460 -0.006 0.000 0.276 174 C C 2.811 177.756 174.990 -0.075 0.000 1.248 174 C CA 1.559 60.531 59.018 -0.076 0.000 1.742 174 C CB -1.278 26.481 27.740 0.032 0.000 2.017 174 C HN 0.673 nan 8.230 nan 0.000 0.481 175 E N 0.953 121.117 120.200 -0.059 0.000 2.077 175 E HA -0.274 4.072 4.350 -0.006 0.000 0.193 175 E C 1.984 178.562 176.600 -0.036 0.000 0.989 175 E CA 1.717 58.094 56.400 -0.039 0.000 0.800 175 E CB -0.178 29.511 29.700 -0.019 0.000 0.746 175 E HN 0.620 nan 8.360 nan 0.000 0.452 176 E N 0.041 120.223 120.200 -0.030 0.000 2.047 176 E HA -0.181 4.166 4.350 -0.006 0.000 0.191 176 E C 1.742 178.425 176.600 0.139 0.000 0.987 176 E CA 1.267 57.705 56.400 0.064 0.000 0.799 176 E CB -0.545 29.181 29.700 0.043 0.000 0.752 176 E HN 0.368 nan 8.360 nan 0.000 0.449 177 F N 0.713 120.475 119.950 -0.313 0.000 2.069 177 F HA -0.124 4.399 4.527 -0.007 0.000 0.298 177 F C 2.231 177.867 175.800 -0.274 0.000 1.113 177 F CA 1.828 59.566 58.000 -0.436 0.000 1.214 177 F CB -0.555 37.871 39.000 -0.956 0.000 0.978 177 F HN 0.162 nan 8.300 nan 0.000 0.474 178 I N -0.149 120.313 120.570 -0.180 0.000 2.394 178 I HA -0.138 4.028 4.170 -0.006 0.000 0.251 178 I C 2.350 178.342 176.117 -0.209 0.000 1.136 178 I CA 1.558 62.720 61.300 -0.229 0.000 1.425 178 I CB -0.815 37.139 38.000 -0.077 0.000 1.079 178 I HN 0.259 nan 8.210 nan 0.000 0.425 179 G N -1.240 107.462 108.800 -0.163 0.000 2.471 179 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.219 179 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.219 179 G C 1.058 175.774 174.900 -0.305 0.000 1.125 179 G CA 0.638 45.611 45.100 -0.212 0.000 0.775 179 G HN 0.545 nan 8.290 nan 0.000 0.548 180 H N -1.450 117.511 119.070 -0.182 0.000 2.542 180 H HA 0.379 4.931 4.556 -0.007 0.000 0.283 180 H C 1.720 176.838 175.328 -0.351 0.000 1.059 180 H CA 0.290 56.210 56.048 -0.213 0.000 1.162 180 H CB 0.813 30.492 29.762 -0.138 0.000 1.539 180 H HN 0.355 nan 8.280 nan 0.000 0.543 181 G N -0.202 108.421 108.800 -0.295 0.000 2.211 181 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.201 181 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.201 181 G C 0.788 175.382 174.900 -0.510 0.000 0.997 181 G CA -0.289 44.619 45.100 -0.321 0.000 0.652 181 G HN 0.620 nan 8.290 nan 0.000 0.500 182 G N -0.103 108.126 108.800 -0.952 0.000 2.491 182 G HA2 0.478 4.434 3.960 -0.006 0.000 0.242 182 G HA3 0.478 4.434 3.960 -0.006 0.000 0.242 182 G C 0.646 175.029 174.900 -0.862 0.000 1.266 182 G CA 0.613 44.710 45.100 -1.672 0.000 0.844 182 G HN 0.399 nan 8.290 nan 0.000 0.571 183 K N -0.118 120.057 120.400 -0.375 0.000 2.424 183 K HA 0.272 4.588 4.320 -0.006 0.000 0.198 183 K C -0.293 176.422 176.600 0.192 0.000 1.190 183 K CA -0.168 56.118 56.287 -0.001 0.000 0.935 183 K CB 0.525 33.058 32.500 0.055 0.000 1.087 183 K HN 0.299 nan 8.250 nan 0.000 0.524 184 L N 0.760 122.136 121.223 0.255 0.000 2.506 184 L HA 0.485 4.821 4.340 -0.006 0.000 0.257 184 L C -1.954 175.044 176.870 0.215 0.000 0.964 184 L CA -0.615 54.243 54.840 0.029 0.000 0.836 184 L CB 2.031 43.894 42.059 -0.326 0.000 1.384 184 L HN -0.059 nan 8.230 nan 0.000 0.410 185 I N 2.827 123.430 120.570 0.055 0.000 2.389 185 I HA 0.324 4.490 4.170 -0.006 0.000 0.288 185 I C -0.967 175.135 176.117 -0.025 0.000 0.999 185 I CA -0.603 60.758 61.300 0.101 0.000 1.129 185 I CB 1.805 39.874 38.000 0.114 0.000 1.288 185 I HN 0.615 nan 8.210 nan 0.000 0.444 186 D N 4.770 125.171 120.400 0.003 0.000 2.264 186 D HA 0.213 4.849 4.640 -0.006 0.000 0.250 186 D C 0.143 176.319 176.300 -0.206 0.000 1.113 186 D CA -0.192 53.746 54.000 -0.102 0.000 0.871 186 D CB 1.258 42.048 40.800 -0.016 0.000 1.167 186 D HN 0.529 nan 8.370 nan 0.000 0.447 187 C N 2.440 121.576 119.300 -0.273 0.000 3.183 187 C HA 0.181 4.637 4.460 -0.006 0.000 0.285 187 C C 1.367 176.097 174.990 -0.435 0.000 1.313 187 C CA -0.146 58.687 59.018 -0.308 0.000 1.711 187 C CB -1.409 26.192 27.740 -0.230 0.000 2.135 187 C HN 0.845 nan 8.230 nan 0.000 0.651 188 Q N -0.279 119.226 119.800 -0.491 0.000 2.070 188 Q HA -0.264 4.072 4.340 -0.006 0.000 0.177 188 Q C 0.062 175.846 176.000 -0.360 0.000 2.921 188 Q CA 2.224 57.691 55.803 -0.561 0.000 0.206 188 Q CB -1.267 26.827 28.738 -1.072 0.000 0.258 188 Q HN 0.434 nan 8.270 nan 0.000 0.373 189 V N 0.513 120.199 119.914 -0.381 0.000 2.656 189 V HA 0.567 4.684 4.120 -0.006 0.000 0.307 189 V C -0.593 175.391 176.094 -0.183 0.000 1.051 189 V CA -0.708 61.455 62.300 -0.228 0.000 0.893 189 V CB 1.674 33.365 31.823 -0.220 0.000 0.999 189 V HN 0.315 nan 8.190 nan 0.000 0.426 190 L N 5.072 126.230 121.223 -0.110 0.000 2.371 190 L HA 0.563 4.899 4.340 -0.006 0.000 0.272 190 L C -0.037 176.799 176.870 -0.056 0.000 1.124 190 L CA 0.670 55.460 54.840 -0.083 0.000 0.816 190 L CB 0.899 42.927 42.059 -0.053 0.000 1.129 190 L HN 1.007 nan 8.230 nan 0.000 0.448 191 N N 0.291 118.963 118.700 -0.046 0.000 2.774 191 N HA 0.353 5.089 4.740 -0.006 0.000 0.264 191 N C -0.191 175.319 175.510 -0.001 0.000 1.415 191 N CA -0.677 52.364 53.050 -0.016 0.000 0.815 191 N CB 0.426 38.908 38.487 -0.008 0.000 1.514 191 N HN 0.411 nan 8.380 nan 0.000 0.523 192 D N -1.197 119.215 120.400 0.020 0.000 2.178 192 D HA -0.171 4.466 4.640 -0.006 0.000 0.201 192 D C 1.111 177.448 176.300 0.060 0.000 0.980 192 D CA 1.555 55.572 54.000 0.029 0.000 0.842 192 D CB -0.237 40.581 40.800 0.030 0.000 0.948 192 D HN 0.660 nan 8.370 nan 0.000 0.472 193 H N 0.939 119.991 119.070 -0.031 0.000 2.276 193 H HA -0.098 4.454 4.556 -0.007 0.000 0.301 193 H C 2.065 177.373 175.328 -0.033 0.000 1.073 193 H CA 2.901 58.929 56.048 -0.032 0.000 1.311 193 H CB -0.539 29.199 29.762 -0.040 0.000 1.379 193 H HN 0.117 nan 8.280 nan 0.000 0.494 194 T N -1.818 112.648 114.554 -0.147 0.000 2.929 194 T HA -0.060 4.286 4.350 -0.006 0.000 0.271 194 T C 2.183 176.803 174.700 -0.133 0.000 1.085 194 T CA 1.148 63.124 62.100 -0.208 0.000 1.125 194 T CB -0.732 68.051 68.868 -0.141 0.000 0.874 194 T HN 0.426 nan 8.240 nan 0.000 0.494 195 A N 2.349 125.122 122.820 -0.079 0.000 1.898 195 A HA -0.002 4.314 4.320 -0.006 0.000 0.216 195 A C 2.739 180.290 177.584 -0.054 0.000 1.181 195 A CA 1.947 53.953 52.037 -0.052 0.000 0.620 195 A CB -1.072 17.910 19.000 -0.030 0.000 0.819 195 A HN 0.741 nan 8.150 nan 0.000 0.442 196 S N -0.153 115.512 115.700 -0.058 0.000 2.423 196 S HA -0.003 4.463 4.470 -0.006 0.000 0.231 196 S C 1.543 176.136 174.600 -0.012 0.000 1.014 196 S CA 1.246 59.425 58.200 -0.035 0.000 0.965 196 S CB -0.534 62.669 63.200 0.005 0.000 0.785 196 S HN 0.427 nan 8.310 nan 0.000 0.495 197 L N 0.911 122.082 121.223 -0.087 0.000 2.591 197 L HA 0.302 4.638 4.340 -0.006 0.000 0.228 197 L C 1.813 178.691 176.870 0.014 0.000 1.133 197 L CA 0.432 55.236 54.840 -0.060 0.000 0.880 197 L CB -0.393 41.548 42.059 -0.196 0.000 1.033 197 L HN 0.649 nan 8.230 nan 0.000 0.450 198 G N -0.384 108.424 108.800 0.013 0.000 2.179 198 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.220 198 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.220 198 G C 0.389 175.307 174.900 0.029 0.000 0.990 198 G CA -0.112 45.012 45.100 0.040 0.000 0.646 198 G HN 0.441 nan 8.290 nan 0.000 0.517 199 A N -0.451 122.361 122.820 -0.015 0.000 2.425 199 A HA 0.686 5.003 4.320 -0.006 0.000 0.242 199 A C 1.099 178.683 177.584 -0.000 0.000 1.077 199 A CA 0.778 52.799 52.037 -0.026 0.000 0.781 199 A CB 0.127 19.083 19.000 -0.073 0.000 1.020 199 A HN 2.045 nan 8.150 nan 0.000 0.494 200 C N 0.073 119.381 119.300 0.014 0.000 3.259 200 C HA 0.875 5.331 4.460 -0.006 0.000 0.328 200 C C -0.569 174.437 174.990 0.028 0.000 1.425 200 C CA -0.884 58.162 59.018 0.046 0.000 1.465 200 C CB 0.784 28.598 27.740 0.124 0.000 1.890 200 C HN 0.866 nan 8.230 nan 0.000 0.450 201 E N 0.888 121.118 120.200 0.050 0.000 2.183 201 E HA 0.712 5.058 4.350 -0.006 0.000 0.271 201 E C -0.720 175.938 176.600 0.097 0.000 0.919 201 E CA -0.344 56.083 56.400 0.044 0.000 0.781 201 E CB 1.950 31.669 29.700 0.030 0.000 1.140 201 E HN 0.735 nan 8.360 nan 0.000 0.402 202 I N -1.128 119.509 120.570 0.111 0.000 2.785 202 I HA 0.630 4.796 4.170 -0.006 0.000 0.302 202 I C -2.772 173.429 176.117 0.140 0.000 1.069 202 I CA -3.211 58.192 61.300 0.171 0.000 1.045 202 I CB 1.999 40.175 38.000 0.293 0.000 1.236 202 I HN 0.179 nan 8.210 nan 0.000 0.429 203 P HA 0.117 nan 4.420 nan 0.000 0.269 203 P C 0.237 177.620 177.300 0.138 0.000 1.209 203 P CA -0.184 62.981 63.100 0.108 0.000 0.776 203 P CB 0.662 32.413 31.700 0.084 0.000 0.876 204 R N 3.491 124.065 120.500 0.125 0.000 2.117 204 R HA -0.220 4.116 4.340 -0.006 0.000 0.243 204 R C 2.115 178.514 176.300 0.165 0.000 1.143 204 R CA 1.599 57.800 56.100 0.168 0.000 0.968 204 R CB -0.240 30.139 30.300 0.131 0.000 0.863 204 R HN 0.336 nan 8.270 nan 0.000 0.444 205 R N 0.189 120.748 120.500 0.097 0.000 2.091 205 R HA -0.165 4.171 4.340 -0.006 0.000 0.238 205 R C 1.213 177.526 176.300 0.021 0.000 1.136 205 R CA 2.217 58.349 56.100 0.054 0.000 0.959 205 R CB -0.164 30.154 30.300 0.030 0.000 0.856 205 R HN 0.299 nan 8.270 nan 0.000 0.437 206 D N -0.680 119.738 120.400 0.030 0.000 2.149 206 D HA -0.170 4.466 4.640 -0.006 0.000 0.201 206 D C 1.551 177.829 176.300 -0.036 0.000 0.972 206 D CA 0.977 54.927 54.000 -0.083 0.000 0.835 206 D CB -0.454 40.341 40.800 -0.008 0.000 0.966 206 D HN 0.282 nan 8.370 nan 0.000 0.476 207 Y N 1.683 122.032 120.300 0.082 0.000 2.145 207 Y HA -0.155 4.391 4.550 -0.007 0.000 0.286 207 Y C 2.099 178.078 175.900 0.131 0.000 1.145 207 Y CA 1.338 59.546 58.100 0.181 0.000 1.148 207 Y CB -0.489 38.049 38.460 0.130 0.000 0.981 207 Y HN -0.097 nan 8.280 nan 0.000 0.507 208 L N 0.206 121.415 121.223 -0.023 0.000 2.131 208 L HA -0.228 4.108 4.340 -0.006 0.000 0.210 208 L C 2.257 179.052 176.870 -0.126 0.000 1.092 208 L CA 1.696 56.467 54.840 -0.115 0.000 0.759 208 L CB -0.725 41.342 42.059 0.014 0.000 0.903 208 L HN 0.295 nan 8.230 nan 0.000 0.435 209 N N -0.215 118.414 118.700 -0.118 0.000 2.142 209 N HA -0.199 4.537 4.740 -0.006 0.000 0.186 209 N C 1.889 177.345 175.510 -0.089 0.000 1.023 209 N CA 1.413 54.386 53.050 -0.127 0.000 0.852 209 N CB -0.210 38.163 38.487 -0.191 0.000 0.998 209 N HN 0.301 nan 8.380 nan 0.000 0.424 210 Y N -0.212 120.058 120.300 -0.051 0.000 2.145 210 Y HA -0.138 4.408 4.550 -0.006 0.000 0.286 210 Y C 2.125 177.962 175.900 -0.106 0.000 1.145 210 Y CA 0.634 58.717 58.100 -0.028 0.000 1.148 210 Y CB -0.246 38.221 38.460 0.011 0.000 0.981 210 Y HN 0.127 nan 8.280 nan 0.000 0.507 211 L N 0.717 121.870 121.223 -0.117 0.000 2.042 211 L HA -0.264 4.072 4.340 -0.006 0.000 0.210 211 L C 1.978 178.828 176.870 -0.034 0.000 1.076 211 L CA 1.790 56.535 54.840 -0.158 0.000 0.749 211 L CB -0.929 40.907 42.059 -0.371 0.000 0.893 211 L HN 0.160 nan 8.230 nan 0.000 0.432 212 N N -0.489 118.191 118.700 -0.033 0.000 2.205 212 N HA -0.144 4.592 4.740 -0.006 0.000 0.186 212 N C 0.736 176.264 175.510 0.030 0.000 1.015 212 N CA 0.710 53.761 53.050 0.001 0.000 0.862 212 N CB -0.013 38.470 38.487 -0.007 0.000 0.986 212 N HN 0.628 nan 8.380 nan 0.000 0.429 216 L N 1.874 123.148 121.223 0.085 0.000 2.529 216 L HA 0.397 4.733 4.340 -0.006 0.000 0.223 216 L C 1.184 178.098 176.870 0.073 0.000 1.113 216 L CA 0.422 55.307 54.840 0.075 0.000 0.861 216 L CB 0.365 42.459 42.059 0.059 0.000 1.012 216 L HN 0.279 nan 8.230 nan 0.000 0.461 217 G N 0.702 109.548 108.800 0.076 0.000 2.572 217 G HA2 0.477 4.434 3.960 -0.006 0.000 0.261 217 G HA3 0.477 4.434 3.960 -0.006 0.000 0.261 217 G C -0.371 174.570 174.900 0.068 0.000 1.197 217 G CA -0.343 44.791 45.100 0.058 0.000 0.870 217 G HN 0.156 nan 8.290 nan 0.000 0.548 218 R N -0.196 120.326 120.500 0.036 0.000 2.686 218 R HA 0.451 4.787 4.340 -0.006 0.000 0.283 218 R C -0.441 175.838 176.300 -0.034 0.000 0.978 218 R CA -0.774 55.350 56.100 0.040 0.000 0.897 218 R CB 2.102 32.432 30.300 0.050 0.000 1.192 218 R HN 0.347 nan 8.270 nan 0.000 0.457 219 L N 1.993 123.177 121.223 -0.065 0.000 2.448 219 L HA 0.523 4.859 4.340 -0.006 0.000 0.258 219 L C -1.914 174.887 176.870 -0.116 0.000 1.104 219 L CA -2.218 52.475 54.840 -0.244 0.000 0.800 219 L CB 0.619 42.324 42.059 -0.590 0.000 1.241 219 L HN 0.258 nan 8.230 nan 0.000 0.472 220 P HA 0.039 nan 4.420 nan 0.000 0.267 220 P C -0.088 177.221 177.300 0.016 0.000 1.201 220 P CA 0.190 63.269 63.100 -0.035 0.000 0.775 220 P CB 0.328 31.989 31.700 -0.065 0.000 0.854 221 N N 1.319 120.039 118.700 0.034 0.000 2.132 221 N HA -0.197 4.539 4.740 -0.006 0.000 0.191 221 N C 0.615 176.171 175.510 0.078 0.000 1.015 221 N CA 0.966 54.053 53.050 0.062 0.000 0.864 221 N CB -0.326 38.190 38.487 0.048 0.000 1.006 221 N HN 0.444 nan 8.380 nan 0.000 0.430 222 N N -0.112 118.613 118.700 0.042 0.000 2.273 222 N HA 0.039 4.775 4.740 -0.006 0.000 0.231 222 N C 0.418 175.916 175.510 -0.020 0.000 1.134 222 N CA -0.161 52.909 53.050 0.034 0.000 0.856 222 N CB 0.022 38.516 38.487 0.012 0.000 1.068 222 N HN 0.213 nan 8.380 nan 0.000 0.510 223 F N 0.027 119.848 119.950 -0.215 0.000 2.161 223 F HA -0.119 4.404 4.527 -0.006 0.000 0.300 223 F C 0.961 176.535 175.800 -0.376 0.000 1.089 223 F CA 1.444 59.182 58.000 -0.436 0.000 1.282 223 F CB 0.076 38.671 39.000 -0.676 0.000 1.010 223 F HN 0.048 nan 8.300 nan 0.000 0.485 224 W N 0.042 121.360 121.300 0.029 0.000 3.316 224 W HA 0.319 4.975 4.660 -0.006 0.000 0.327 224 W C -0.014 176.519 176.519 0.023 0.000 1.232 224 W CA -0.427 56.889 57.345 -0.048 0.000 1.805 224 W CB -0.387 29.021 29.460 -0.088 0.000 1.090 224 W HN -0.415 nan 8.180 nan 0.000 0.654 225 V N 3.044 123.059 119.914 0.168 0.000 2.637 225 V HA 0.044 4.161 4.120 -0.006 0.000 0.296 225 V C -1.640 174.553 176.094 0.165 0.000 1.046 225 V CA -1.696 60.693 62.300 0.148 0.000 1.066 225 V CB 0.282 32.154 31.823 0.082 0.000 0.968 225 V HN -0.263 nan 8.190 nan 0.000 0.483 226 P HA 0.132 nan 4.420 nan 0.000 0.261 226 P C -0.385 177.107 177.300 0.321 0.000 1.183 226 P CA 0.435 63.727 63.100 0.320 0.000 0.761 226 P CB 0.220 32.075 31.700 0.257 0.000 0.785 227 R N 1.767 122.495 120.500 0.380 0.000 2.741 227 R HA 0.533 4.869 4.340 -0.006 0.000 0.276 227 R C -1.616 174.742 176.300 0.096 0.000 1.028 227 R CA -0.923 55.336 56.100 0.265 0.000 0.865 227 R CB 0.127 30.483 30.300 0.093 0.000 1.268 227 R HN 0.380 nan 8.270 nan 0.000 0.475 228 C N 2.032 121.365 119.300 0.055 0.000 2.435 228 C HA 0.467 4.923 4.460 -0.006 0.000 0.375 228 C C 1.386 176.387 174.990 0.018 0.000 1.281 228 C CA -0.566 58.434 59.018 -0.031 0.000 1.963 228 C CB -0.529 27.209 27.740 -0.003 0.000 2.490 228 C HN 0.770 nan 8.230 nan 0.000 0.557 229 L N 3.708 124.964 121.223 0.054 0.000 2.537 229 L HA 0.414 4.750 4.340 -0.006 0.000 0.224 229 L C -0.043 176.960 176.870 0.222 0.000 1.065 229 L CA 0.297 55.202 54.840 0.108 0.000 0.860 229 L CB -0.048 42.079 42.059 0.113 0.000 1.086 229 L HN 0.626 nan 8.230 nan 0.000 0.482 230 F N 0.705 120.684 119.950 0.049 0.000 2.604 230 F HA 0.443 4.968 4.527 -0.003 0.000 0.316 230 F C -0.787 175.049 175.800 0.060 0.000 1.136 230 F CA -0.903 57.138 58.000 0.069 0.000 0.989 230 F CB 1.647 40.725 39.000 0.130 0.000 1.258 230 F HN -0.145 nan 8.300 nan 0.000 0.451 231 S N 5.343 120.612 115.700 -0.718 0.000 2.513 231 S HA 0.795 5.261 4.470 -0.006 0.000 0.299 231 S C -2.821 171.268 174.600 -0.853 0.000 1.087 231 S CA -1.471 56.406 58.200 -0.537 0.000 1.012 231 S CB 1.796 64.831 63.200 -0.276 0.000 1.044 231 S HN 0.491 nan 8.310 nan 0.000 0.485 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 232 P CB 0.000 31.618 31.700 -0.137 0.000 0.726