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 3fds_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKIVYPNAK DFFSFINSIT NVTDSIILNF TEDGIFSRHL TEDKVLMAIM DATA SEQUENCE RIPKDVLSEY SIDSPTSVKL DVSSVKKILS KASSKKATIE LTETDSGLKI DATA SEQUENCE IIRDEKSGAK STIYIKAEKG QVEQLTEPKV NLAVNFTTDE SVLNVIAADV DATA SEQUENCE TLVGEEMRIS TEEDKIKIEA GEEGKRYVAF LMKDKPLKEL SIDTSASSSY DATA SEQUENCE SAEMFKDAVK GLRGFSAPTM VSFGENLPMK IDVEAVSGGH MIFWIAPRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.167 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 V N 4.636 124.412 119.914 -0.230 0.000 2.459 2 V HA 0.731 4.850 4.120 -0.002 0.000 0.295 2 V C -0.526 175.361 176.094 -0.345 0.000 1.029 2 V CA -0.672 61.397 62.300 -0.386 0.000 0.874 2 V CB 2.004 33.439 31.823 -0.647 0.000 0.985 2 V HN 0.798 nan 8.190 nan 0.000 0.438 3 K N 5.576 125.770 120.400 -0.343 0.000 2.541 3 K HA 0.714 5.033 4.320 -0.002 0.000 0.250 3 K C -1.610 174.856 176.600 -0.222 0.000 0.950 3 K CA -0.527 55.616 56.287 -0.240 0.000 0.805 3 K CB 1.467 33.866 32.500 -0.168 0.000 1.166 3 K HN 0.666 nan 8.250 nan 0.000 0.430 4 I N 3.542 124.022 120.570 -0.149 0.000 2.647 4 I HA 0.409 4.577 4.170 -0.002 0.000 0.295 4 I C -0.815 175.230 176.117 -0.121 0.000 1.078 4 I CA -1.374 59.856 61.300 -0.117 0.000 1.048 4 I CB 2.112 40.035 38.000 -0.127 0.000 1.239 4 I HN 0.234 nan 8.210 nan 0.000 0.421 5 V N 5.458 125.279 119.914 -0.155 0.000 2.409 5 V HA 0.333 4.452 4.120 -0.002 0.000 0.290 5 V C -0.949 175.059 176.094 -0.143 0.000 1.017 5 V CA -0.606 61.643 62.300 -0.085 0.000 0.841 5 V CB 1.221 33.020 31.823 -0.040 0.000 1.003 5 V HN 0.423 nan 8.190 nan 0.000 0.426 6 Y N 6.760 127.027 120.300 -0.055 0.000 2.316 6 Y HA 0.347 4.896 4.550 -0.002 0.000 0.331 6 Y C -1.145 174.744 175.900 -0.018 0.000 1.083 6 Y CA -2.331 55.755 58.100 -0.023 0.000 1.206 6 Y CB 0.963 39.390 38.460 -0.055 0.000 1.195 6 Y HN 0.427 nan 8.280 nan 0.000 0.497 7 P HA -0.088 nan 4.420 nan 0.000 0.236 7 P C -0.172 177.191 177.300 0.106 0.000 1.177 7 P CA 0.934 64.092 63.100 0.098 0.000 0.773 7 P CB 0.715 32.460 31.700 0.075 0.000 0.878 8 N N -0.009 118.780 118.700 0.148 0.000 2.648 8 N HA 0.301 5.039 4.740 -0.002 0.000 0.261 8 N C 0.747 176.328 175.510 0.119 0.000 1.138 8 N CA -0.145 52.981 53.050 0.127 0.000 0.804 8 N CB 1.452 40.023 38.487 0.141 0.000 1.237 8 N HN -0.223 nan 8.380 nan 0.000 0.532 9 A N 3.382 126.240 122.820 0.064 0.000 1.933 9 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 9 A C 2.079 179.722 177.584 0.099 0.000 1.175 9 A CA 1.380 53.405 52.037 -0.020 0.000 0.628 9 A CB -0.223 18.792 19.000 0.025 0.000 0.814 9 A HN 0.706 nan 8.150 nan 0.000 0.444 10 K N -0.359 120.157 120.400 0.194 0.000 2.032 10 K HA -0.237 4.082 4.320 -0.002 0.000 0.209 10 K C 1.326 177.995 176.600 0.116 0.000 1.048 10 K CA 1.933 58.349 56.287 0.216 0.000 0.927 10 K CB -0.247 32.316 32.500 0.104 0.000 0.712 10 K HN 0.367 nan 8.250 nan 0.000 0.441 11 D N -0.049 120.399 120.400 0.080 0.000 2.144 11 D HA -0.158 4.481 4.640 -0.002 0.000 0.199 11 D C 1.610 177.979 176.300 0.115 0.000 0.984 11 D CA 0.799 54.814 54.000 0.026 0.000 0.834 11 D CB -0.285 40.609 40.800 0.156 0.000 0.955 11 D HN 0.230 nan 8.370 nan 0.000 0.465 12 F N 0.932 120.881 119.950 -0.001 0.000 2.069 12 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 12 F C 1.948 177.667 175.800 -0.134 0.000 1.113 12 F CA 1.413 59.335 58.000 -0.131 0.000 1.214 12 F CB -0.478 38.148 39.000 -0.624 0.000 0.978 12 F HN -0.167 nan 8.300 nan 0.000 0.474 13 F N 0.516 120.467 119.950 0.002 0.000 2.134 13 F HA -0.174 4.352 4.527 -0.002 0.000 0.299 13 F C 2.746 178.433 175.800 -0.189 0.000 1.097 13 F CA 1.528 59.454 58.000 -0.124 0.000 1.264 13 F CB -1.545 37.446 39.000 -0.016 0.000 1.001 13 F HN -0.086 nan 8.300 nan 0.000 0.479 14 S N -0.102 115.547 115.700 -0.084 0.000 2.370 14 S HA -0.184 4.285 4.470 -0.002 0.000 0.226 14 S C 1.974 176.459 174.600 -0.192 0.000 1.033 14 S CA 1.320 59.300 58.200 -0.367 0.000 1.011 14 S CB -0.746 61.891 63.200 -0.939 0.000 0.852 14 S HN 0.271 nan 8.310 nan 0.000 0.457 15 F N 1.338 121.303 119.950 0.025 0.000 2.075 15 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 15 F C 2.211 177.981 175.800 -0.050 0.000 1.113 15 F CA 0.616 58.674 58.000 0.096 0.000 1.218 15 F CB -0.349 38.658 39.000 0.011 0.000 0.984 15 F HN 0.155 nan 8.300 nan 0.000 0.472 16 I N 0.407 120.960 120.570 -0.028 0.000 2.127 16 I HA -0.344 3.824 4.170 -0.002 0.000 0.241 16 I C 2.105 178.220 176.117 -0.003 0.000 1.075 16 I CA 1.667 62.909 61.300 -0.097 0.000 1.334 16 I CB -1.624 36.225 38.000 -0.251 0.000 1.040 16 I HN 0.194 nan 8.210 nan 0.000 0.405 17 N N 0.341 119.044 118.700 0.005 0.000 2.166 17 N HA -0.172 4.567 4.740 -0.002 0.000 0.186 17 N C 2.060 177.607 175.510 0.062 0.000 1.019 17 N CA 1.490 54.549 53.050 0.015 0.000 0.856 17 N CB -0.032 38.445 38.487 -0.017 0.000 0.993 17 N HN 0.216 nan 8.380 nan 0.000 0.426 18 S N -0.328 115.444 115.700 0.120 0.000 2.368 18 S HA -0.011 4.458 4.470 -0.002 0.000 0.225 18 S C 1.838 176.606 174.600 0.281 0.000 1.030 18 S CA 0.896 59.248 58.200 0.254 0.000 0.999 18 S CB -0.356 63.081 63.200 0.395 0.000 0.844 18 S HN 0.383 nan 8.310 nan 0.000 0.459 19 I N 0.975 121.650 120.570 0.175 0.000 2.454 19 I HA -0.128 4.041 4.170 -0.002 0.000 0.254 19 I C 2.437 178.612 176.117 0.096 0.000 1.156 19 I CA 1.188 62.561 61.300 0.123 0.000 1.433 19 I CB -0.558 37.488 38.000 0.077 0.000 1.082 19 I HN 0.278 nan 8.210 nan 0.000 0.432 20 T N 0.556 115.150 114.554 0.067 0.000 2.929 20 T HA -0.133 4.216 4.350 -0.002 0.000 0.271 20 T C 1.379 176.111 174.700 0.054 0.000 1.085 20 T CA 1.242 63.359 62.100 0.029 0.000 1.125 20 T CB -0.517 68.361 68.868 0.017 0.000 0.874 20 T HN 0.419 nan 8.240 nan 0.000 0.494 21 N N -0.038 118.728 118.700 0.109 0.000 2.585 21 N HA -0.012 4.727 4.740 -0.002 0.000 0.188 21 N C 1.257 176.838 175.510 0.118 0.000 1.102 21 N CA 0.396 53.505 53.050 0.099 0.000 0.920 21 N CB 0.177 38.728 38.487 0.106 0.000 0.963 21 N HN 0.200 nan 8.380 nan 0.000 0.447 22 V N -1.232 118.765 119.914 0.138 0.000 3.473 22 V HA 0.141 4.260 4.120 -0.002 0.000 0.253 22 V C 0.056 176.189 176.094 0.065 0.000 1.340 22 V CA 0.692 63.072 62.300 0.135 0.000 1.103 22 V CB 0.821 32.773 31.823 0.215 0.000 0.881 22 V HN 0.184 nan 8.190 nan 0.000 0.451 23 T N -1.988 112.567 114.554 0.002 0.000 2.900 23 T HA 0.382 4.731 4.350 -0.002 0.000 0.303 23 T C -0.176 174.479 174.700 -0.075 0.000 1.142 23 T CA -0.528 61.529 62.100 -0.070 0.000 1.007 23 T CB 2.220 70.928 68.868 -0.267 0.000 1.156 23 T HN -0.079 nan 8.240 nan 0.000 0.490 24 D N 1.228 121.590 120.400 -0.063 0.000 2.249 24 D HA 0.054 4.693 4.640 -0.002 0.000 0.205 24 D C 1.161 177.416 176.300 -0.075 0.000 0.962 24 D CA 0.790 54.758 54.000 -0.052 0.000 0.860 24 D CB 0.161 40.944 40.800 -0.028 0.000 0.955 24 D HN 0.628 nan 8.370 nan 0.000 0.505 25 S N 0.015 115.647 115.700 -0.114 0.000 2.537 25 S HA 0.663 5.132 4.470 -0.002 0.000 0.301 25 S C -0.293 174.158 174.600 -0.249 0.000 1.092 25 S CA -0.857 57.275 58.200 -0.113 0.000 1.048 25 S CB 2.016 65.183 63.200 -0.056 0.000 1.053 25 S HN -0.012 nan 8.310 nan 0.000 0.501 26 I N 2.160 122.637 120.570 -0.154 0.000 2.465 26 I HA 0.439 4.608 4.170 -0.002 0.000 0.291 26 I C -0.858 175.304 176.117 0.075 0.000 1.014 26 I CA -0.905 60.312 61.300 -0.138 0.000 1.093 26 I CB 1.845 39.803 38.000 -0.071 0.000 1.267 26 I HN 0.596 nan 8.210 nan 0.000 0.431 27 I N 6.714 127.488 120.570 0.339 0.000 2.339 27 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 27 I C -0.485 175.568 176.117 -0.106 0.000 0.994 27 I CA -0.553 60.796 61.300 0.082 0.000 1.191 27 I CB 1.273 39.294 38.000 0.035 0.000 1.343 27 I HN 0.280 nan 8.210 nan 0.000 0.458 28 L N 6.861 127.951 121.223 -0.223 0.000 2.292 28 L HA 0.427 4.766 4.340 -0.002 0.000 0.284 28 L C -0.078 176.313 176.870 -0.799 0.000 1.065 28 L CA -0.436 54.104 54.840 -0.501 0.000 0.806 28 L CB 0.603 42.380 42.059 -0.470 0.000 1.175 28 L HN 0.581 nan 8.230 nan 0.000 0.431 29 N N 3.480 121.595 118.700 -0.974 0.000 2.392 29 N HA 0.403 5.142 4.740 -0.002 0.000 0.283 29 N C -1.267 173.806 175.510 -0.727 0.000 1.003 29 N CA -0.373 52.141 53.050 -0.893 0.000 0.892 29 N CB 1.873 39.645 38.487 -1.192 0.000 1.193 29 N HN 0.317 nan 8.380 nan 0.000 0.487 30 F N 1.136 121.070 119.950 -0.027 0.000 2.334 30 F HA 0.249 4.775 4.527 -0.002 0.000 0.367 30 F C 1.407 177.301 175.800 0.155 0.000 1.115 30 F CA -0.686 57.389 58.000 0.125 0.000 1.116 30 F CB 1.062 40.131 39.000 0.115 0.000 1.230 30 F HN 0.295 nan 8.300 nan 0.000 0.484 31 T N -1.844 112.922 114.554 0.352 0.000 2.804 31 T HA 0.334 4.683 4.350 -0.002 0.000 0.272 31 T C 0.826 175.704 174.700 0.295 0.000 0.986 31 T CA -0.545 61.715 62.100 0.266 0.000 0.999 31 T CB 1.580 70.588 68.868 0.235 0.000 1.307 31 T HN 0.385 nan 8.240 nan 0.000 0.586 32 E N -0.032 120.285 120.200 0.195 0.000 2.208 32 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 32 E C 1.184 177.881 176.600 0.163 0.000 0.988 32 E CA 1.085 57.592 56.400 0.179 0.000 0.828 32 E CB -0.188 29.574 29.700 0.103 0.000 0.763 32 E HN 0.597 nan 8.360 nan 0.000 0.478 33 D N -0.979 119.482 120.400 0.101 0.000 2.346 33 D HA 0.198 4.837 4.640 -0.002 0.000 0.206 33 D C 0.879 177.132 176.300 -0.079 0.000 1.001 33 D CA 1.000 55.011 54.000 0.019 0.000 0.871 33 D CB 0.957 41.759 40.800 0.002 0.000 0.943 33 D HN 0.245 nan 8.370 nan 0.000 0.518 34 G N 0.066 108.794 108.800 -0.121 0.000 2.291 34 G HA2 0.066 4.025 3.960 -0.002 0.000 0.249 34 G HA3 0.066 4.025 3.960 -0.002 0.000 0.249 34 G C -1.473 173.344 174.900 -0.138 0.000 1.340 34 G CA -0.857 43.994 45.100 -0.415 0.000 1.017 34 G HN 0.056 nan 8.290 nan 0.000 0.470 35 I N 1.111 121.607 120.570 -0.123 0.000 2.460 35 I HA 0.760 4.929 4.170 -0.002 0.000 0.298 35 I C -0.181 175.953 176.117 0.028 0.000 0.989 35 I CA -0.816 60.471 61.300 -0.021 0.000 1.173 35 I CB 1.617 39.637 38.000 0.032 0.000 1.338 35 I HN 0.703 nan 8.210 nan 0.000 0.456 36 F N 3.009 122.859 119.950 -0.168 0.000 2.645 36 F HA 0.810 5.336 4.527 -0.002 0.000 0.310 36 F C -0.961 174.731 175.800 -0.180 0.000 1.102 36 F CA -0.716 57.184 58.000 -0.166 0.000 0.952 36 F CB 1.853 40.773 39.000 -0.134 0.000 1.326 36 F HN 0.357 nan 8.300 nan 0.000 0.456 37 S N 1.959 117.634 115.700 -0.042 0.000 2.541 37 S HA 0.697 5.166 4.470 -0.002 0.000 0.280 37 S C -1.636 172.995 174.600 0.052 0.000 1.112 37 S CA -0.718 57.395 58.200 -0.145 0.000 0.925 37 S CB 1.537 64.698 63.200 -0.065 0.000 1.067 37 S HN 0.982 nan 8.310 nan 0.000 0.479 38 R N 3.294 123.720 120.500 -0.122 0.000 2.512 38 R HA 0.377 4.716 4.340 -0.002 0.000 0.291 38 R C -1.862 174.201 176.300 -0.393 0.000 1.097 38 R CA -0.404 55.650 56.100 -0.078 0.000 0.940 38 R CB 0.765 31.123 30.300 0.098 0.000 1.198 38 R HN 0.800 nan 8.270 nan 0.000 0.429 39 H N 4.236 123.332 119.070 0.043 0.000 2.851 39 H HA 0.464 5.019 4.556 -0.001 0.000 0.372 39 H C -0.905 174.459 175.328 0.060 0.000 1.158 39 H CA -0.633 55.440 56.048 0.041 0.000 1.159 39 H CB 2.262 32.042 29.762 0.031 0.000 1.757 39 H HN 0.335 nan 8.280 nan 0.000 0.546 40 L N 1.073 122.404 121.223 0.181 0.000 2.354 40 L HA 0.298 4.637 4.340 -0.002 0.000 0.264 40 L C 0.743 177.694 176.870 0.135 0.000 1.008 40 L CA -0.740 54.186 54.840 0.142 0.000 0.819 40 L CB 1.943 44.059 42.059 0.095 0.000 1.339 40 L HN 0.725 nan 8.230 nan 0.000 0.420 41 T N -2.943 111.685 114.554 0.123 0.000 2.802 41 T HA 0.068 4.417 4.350 -0.002 0.000 0.305 41 T C 0.978 175.725 174.700 0.078 0.000 1.053 41 T CA -0.102 62.056 62.100 0.097 0.000 1.058 41 T CB 0.642 69.567 68.868 0.095 0.000 0.988 41 T HN 0.755 nan 8.240 nan 0.000 0.539 42 E N 0.733 120.970 120.200 0.062 0.000 2.118 42 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 42 E C 1.438 178.066 176.600 0.048 0.000 0.992 42 E CA 1.791 58.221 56.400 0.051 0.000 0.804 42 E CB -0.228 29.496 29.700 0.041 0.000 0.741 42 E HN 0.870 nan 8.360 nan 0.000 0.458 43 D N -0.399 120.031 120.400 0.051 0.000 2.349 43 D HA -0.076 4.562 4.640 -0.002 0.000 0.224 43 D C 0.218 176.550 176.300 0.054 0.000 1.029 43 D CA 0.342 54.371 54.000 0.048 0.000 0.879 43 D CB -0.092 40.737 40.800 0.049 0.000 0.906 43 D HN 0.200 nan 8.370 nan 0.000 0.528 44 K N -1.469 118.969 120.400 0.063 0.000 3.341 44 K HA -0.212 4.107 4.320 -0.002 0.000 0.305 44 K C 1.163 177.813 176.600 0.084 0.000 1.270 44 K CA 0.706 57.032 56.287 0.065 0.000 0.897 44 K CB -1.877 30.649 32.500 0.043 0.000 1.264 44 K HN 0.272 nan 8.250 nan 0.000 0.468 45 V N -1.007 118.966 119.914 0.098 0.000 2.788 45 V HA 0.174 4.293 4.120 -0.002 0.000 0.251 45 V C 0.492 176.686 176.094 0.165 0.000 1.068 45 V CA 1.200 63.575 62.300 0.125 0.000 1.090 45 V CB 0.116 32.011 31.823 0.120 0.000 0.710 45 V HN 0.236 nan 8.190 nan 0.000 0.467 46 L N 1.284 122.606 121.223 0.165 0.000 2.385 46 L HA 0.703 5.042 4.340 -0.002 0.000 0.273 46 L C -0.739 176.269 176.870 0.230 0.000 0.990 46 L CA -0.556 54.413 54.840 0.215 0.000 0.821 46 L CB 1.784 43.960 42.059 0.196 0.000 1.279 46 L HN 0.365 nan 8.230 nan 0.000 0.412 47 M N 4.441 124.212 119.600 0.285 0.000 2.393 47 M HA 0.844 5.323 4.480 -0.002 0.000 0.316 47 M C -1.224 175.194 176.300 0.198 0.000 1.087 47 M CA -0.487 54.956 55.300 0.237 0.000 0.937 47 M CB 1.907 34.636 32.600 0.217 0.000 1.668 47 M HN 0.794 nan 8.290 nan 0.000 0.438 48 A N 5.746 128.598 122.820 0.053 0.000 2.318 48 A HA 0.836 5.155 4.320 -0.002 0.000 0.324 48 A C -1.205 176.289 177.584 -0.150 0.000 1.170 48 A CA -0.652 51.198 52.037 -0.312 0.000 0.810 48 A CB 0.664 19.526 19.000 -0.232 0.000 1.198 48 A HN 0.882 nan 8.150 nan 0.000 0.484 49 I N 2.642 123.077 120.570 -0.226 0.000 2.499 49 I HA 0.349 4.518 4.170 -0.002 0.000 0.288 49 I C -0.309 175.762 176.117 -0.077 0.000 1.048 49 I CA -0.166 61.096 61.300 -0.062 0.000 1.062 49 I CB 2.065 40.071 38.000 0.010 0.000 1.238 49 I HN 0.763 nan 8.210 nan 0.000 0.426 50 M N 6.875 126.463 119.600 -0.020 0.000 2.149 50 M HA 0.534 5.012 4.480 -0.002 0.000 0.342 50 M C -1.239 175.021 176.300 -0.065 0.000 1.068 50 M CA -0.277 54.983 55.300 -0.065 0.000 0.991 50 M CB 0.857 33.388 32.600 -0.114 0.000 1.596 50 M HN 0.554 nan 8.290 nan 0.000 0.439 51 R N 6.173 126.619 120.500 -0.090 0.000 2.439 51 R HA 0.607 4.946 4.340 -0.002 0.000 0.310 51 R C -1.347 174.885 176.300 -0.113 0.000 0.955 51 R CA -0.506 55.562 56.100 -0.054 0.000 0.853 51 R CB 1.707 31.987 30.300 -0.034 0.000 1.171 51 R HN 0.753 nan 8.270 nan 0.000 0.449 52 I N 4.598 125.093 120.570 -0.126 0.000 2.437 52 I HA 0.287 4.456 4.170 -0.002 0.000 0.279 52 I C -2.304 173.739 176.117 -0.123 0.000 1.028 52 I CA -2.475 58.745 61.300 -0.134 0.000 1.142 52 I CB 1.870 39.769 38.000 -0.167 0.000 1.266 52 I HN 0.215 nan 8.210 nan 0.000 0.461 53 P HA 0.079 nan 4.420 nan 0.000 0.268 53 P C 0.417 177.619 177.300 -0.164 0.000 1.205 53 P CA -0.422 62.617 63.100 -0.102 0.000 0.771 53 P CB 0.613 32.286 31.700 -0.044 0.000 0.858 54 K N 2.493 122.751 120.400 -0.236 0.000 2.280 54 K HA -0.159 4.160 4.320 -0.002 0.000 0.202 54 K C 0.645 177.167 176.600 -0.131 0.000 1.047 54 K CA 1.504 57.608 56.287 -0.306 0.000 0.942 54 K CB -0.554 31.759 32.500 -0.311 0.000 0.739 54 K HN 0.421 nan 8.250 nan 0.000 0.457 55 D N 1.944 122.299 120.400 -0.075 0.000 2.378 55 D HA -0.100 4.539 4.640 -0.002 0.000 0.222 55 D C 1.770 178.056 176.300 -0.024 0.000 0.980 55 D CA 1.204 55.185 54.000 -0.032 0.000 0.907 55 D CB 0.092 40.882 40.800 -0.017 0.000 0.899 55 D HN 0.374 nan 8.370 nan 0.000 0.527 56 V N -2.500 117.393 119.914 -0.035 0.000 3.643 56 V HA 0.152 4.271 4.120 -0.002 0.000 0.280 56 V C 0.570 176.653 176.094 -0.018 0.000 1.351 56 V CA -0.374 61.921 62.300 -0.008 0.000 1.073 56 V CB -0.059 31.776 31.823 0.019 0.000 0.863 56 V HN -0.128 nan 8.190 nan 0.000 0.436 57 L N 1.314 122.492 121.223 -0.076 0.000 2.397 57 L HA 0.414 4.753 4.340 -0.002 0.000 0.271 57 L C 1.776 178.616 176.870 -0.049 0.000 1.148 57 L CA 0.662 55.438 54.840 -0.107 0.000 0.825 57 L CB 0.643 42.585 42.059 -0.195 0.000 1.117 57 L HN 0.218 nan 8.230 nan 0.000 0.456 58 S N 1.208 116.883 115.700 -0.041 0.000 2.383 58 S HA -0.084 4.385 4.470 -0.002 0.000 0.227 58 S C 0.589 175.180 174.600 -0.015 0.000 1.026 58 S CA 1.011 59.201 58.200 -0.017 0.000 0.981 58 S CB 0.041 63.235 63.200 -0.009 0.000 0.818 58 S HN 0.716 nan 8.310 nan 0.000 0.472 59 E N -1.101 119.084 120.200 -0.024 0.000 2.352 59 E HA 0.457 4.806 4.350 -0.002 0.000 0.280 59 E C -2.017 174.610 176.600 0.044 0.000 0.930 59 E CA -0.767 55.630 56.400 -0.004 0.000 0.765 59 E CB 1.386 31.069 29.700 -0.029 0.000 1.219 59 E HN 0.142 nan 8.360 nan 0.000 0.434 60 Y N 2.109 122.349 120.300 -0.100 0.000 2.358 60 Y HA 0.476 5.025 4.550 -0.002 0.000 0.324 60 Y C -1.801 174.054 175.900 -0.075 0.000 1.123 60 Y CA -0.396 57.641 58.100 -0.104 0.000 1.067 60 Y CB 2.175 40.582 38.460 -0.089 0.000 1.230 60 Y HN 0.453 nan 8.280 nan 0.000 0.429 61 S N 7.194 122.528 115.700 -0.610 0.000 2.677 61 S HA 0.707 5.176 4.470 -0.002 0.000 0.283 61 S C -1.040 173.207 174.600 -0.587 0.000 1.159 61 S CA -0.622 57.297 58.200 -0.467 0.000 1.001 61 S CB 0.652 63.703 63.200 -0.248 0.000 1.032 61 S HN 0.667 nan 8.310 nan 0.000 0.487 62 I N -0.325 119.960 120.570 -0.474 0.000 2.846 62 I HA 0.677 4.846 4.170 -0.002 0.000 0.307 62 I C -0.103 175.921 176.117 -0.154 0.000 1.053 62 I CA -0.834 60.285 61.300 -0.301 0.000 1.050 62 I CB 1.619 39.490 38.000 -0.215 0.000 1.239 62 I HN 0.322 nan 8.210 nan 0.000 0.439 63 D N 1.900 122.239 120.400 -0.101 0.000 2.355 63 D HA 0.103 4.742 4.640 -0.002 0.000 0.233 63 D C 0.337 176.623 176.300 -0.024 0.000 0.997 63 D CA 1.052 55.018 54.000 -0.056 0.000 0.920 63 D CB 0.402 41.173 40.800 -0.048 0.000 1.063 63 D HN 0.542 nan 8.370 nan 0.000 0.465 64 S N 0.218 115.912 115.700 -0.009 0.000 2.566 64 S HA 0.473 4.942 4.470 -0.002 0.000 0.298 64 S C -2.586 172.042 174.600 0.046 0.000 1.083 64 S CA -1.174 57.037 58.200 0.018 0.000 0.978 64 S CB 2.260 65.471 63.200 0.019 0.000 1.073 64 S HN -0.142 nan 8.310 nan 0.000 0.491 65 P HA 0.223 nan 4.420 nan 0.000 0.265 65 P C -0.746 176.616 177.300 0.102 0.000 1.193 65 P CA 0.221 63.385 63.100 0.107 0.000 0.765 65 P CB 0.488 32.247 31.700 0.098 0.000 0.823 66 T N 0.991 115.632 114.554 0.146 0.000 2.932 66 T HA 0.534 4.883 4.350 -0.002 0.000 0.318 66 T C -0.971 173.804 174.700 0.124 0.000 1.265 66 T CA -0.533 61.651 62.100 0.140 0.000 1.036 66 T CB 0.690 69.651 68.868 0.155 0.000 1.209 66 T HN 0.334 nan 8.240 nan 0.000 0.484 67 S N 1.896 117.627 115.700 0.052 0.000 2.578 67 S HA 0.878 5.347 4.470 -0.002 0.000 0.301 67 S C -0.939 173.689 174.600 0.047 0.000 1.091 67 S CA -0.647 57.528 58.200 -0.042 0.000 1.032 67 S CB 1.656 64.803 63.200 -0.088 0.000 1.064 67 S HN 0.586 nan 8.310 nan 0.000 0.508 68 V N 2.127 122.051 119.914 0.016 0.000 2.525 68 V HA 0.484 4.603 4.120 -0.002 0.000 0.299 68 V C -0.374 175.747 176.094 0.044 0.000 1.034 68 V CA -0.768 61.591 62.300 0.099 0.000 0.863 68 V CB 1.772 33.747 31.823 0.254 0.000 0.999 68 V HN 0.917 nan 8.190 nan 0.000 0.423 69 K N 5.211 125.641 120.400 0.050 0.000 2.248 69 K HA 0.525 4.844 4.320 -0.002 0.000 0.281 69 K C -1.029 175.602 176.600 0.051 0.000 1.054 69 K CA -0.397 55.917 56.287 0.044 0.000 0.903 69 K CB 1.006 33.530 32.500 0.040 0.000 1.077 69 K HN 0.628 nan 8.250 nan 0.000 0.474 70 L N 5.116 126.366 121.223 0.044 0.000 2.255 70 L HA 0.177 4.516 4.340 -0.002 0.000 0.289 70 L C 0.465 177.347 176.870 0.021 0.000 1.046 70 L CA -0.985 53.880 54.840 0.043 0.000 0.816 70 L CB 0.828 42.915 42.059 0.046 0.000 1.197 70 L HN 0.648 nan 8.230 nan 0.000 0.427 71 D N 2.210 122.625 120.400 0.026 0.000 2.393 71 D HA 0.091 4.730 4.640 -0.002 0.000 0.246 71 D C 1.142 177.447 176.300 0.008 0.000 1.275 71 D CA -0.690 53.319 54.000 0.014 0.000 0.979 71 D CB 0.754 41.566 40.800 0.020 0.000 1.101 71 D HN 0.105 nan 8.370 nan 0.000 0.505 72 V N -0.332 119.584 119.914 0.003 0.000 2.332 72 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 72 V C 2.509 178.609 176.094 0.010 0.000 1.055 72 V CA 2.391 64.690 62.300 -0.000 0.000 1.038 72 V CB -0.977 30.846 31.823 -0.001 0.000 0.651 72 V HN 0.759 nan 8.190 nan 0.000 0.450 73 S N -0.630 115.079 115.700 0.016 0.000 2.383 73 S HA -0.180 4.289 4.470 -0.002 0.000 0.227 73 S C 2.169 176.789 174.600 0.033 0.000 1.026 73 S CA 1.906 60.120 58.200 0.022 0.000 0.981 73 S CB -0.261 62.953 63.200 0.023 0.000 0.818 73 S HN 0.596 nan 8.310 nan 0.000 0.472 74 S N 0.632 116.356 115.700 0.039 0.000 2.368 74 S HA -0.022 4.447 4.470 -0.002 0.000 0.224 74 S C 1.881 176.516 174.600 0.057 0.000 1.029 74 S CA 1.206 59.439 58.200 0.055 0.000 0.988 74 S CB -0.463 62.773 63.200 0.060 0.000 0.838 74 S HN 0.426 nan 8.310 nan 0.000 0.462 75 V N 1.889 121.826 119.914 0.038 0.000 2.255 75 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 75 V C 2.287 178.403 176.094 0.038 0.000 1.051 75 V CA 1.830 64.149 62.300 0.032 0.000 1.018 75 V CB -0.584 31.240 31.823 0.003 0.000 0.641 75 V HN 0.387 nan 8.190 nan 0.000 0.445 76 K N -0.154 120.262 120.400 0.027 0.000 2.063 76 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 76 K C 2.223 178.844 176.600 0.034 0.000 1.048 76 K CA 1.669 57.969 56.287 0.022 0.000 0.928 76 K CB -0.260 32.248 32.500 0.014 0.000 0.713 76 K HN 0.401 nan 8.250 nan 0.000 0.442 77 K N 0.522 120.951 120.400 0.048 0.000 2.020 77 K HA -0.170 4.149 4.320 -0.002 0.000 0.212 77 K C 2.106 178.758 176.600 0.086 0.000 1.050 77 K CA 1.778 58.101 56.287 0.060 0.000 0.929 77 K CB -0.282 32.261 32.500 0.071 0.000 0.714 77 K HN 0.104 nan 8.250 nan 0.000 0.443 78 I N 1.195 121.838 120.570 0.122 0.000 2.163 78 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 78 I C 2.205 178.461 176.117 0.231 0.000 1.085 78 I CA 1.343 62.773 61.300 0.216 0.000 1.347 78 I CB -0.262 37.876 38.000 0.230 0.000 1.044 78 I HN 0.156 nan 8.210 nan 0.000 0.408 79 L N 0.358 121.656 121.223 0.125 0.000 2.201 79 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 79 L C 2.662 179.489 176.870 -0.072 0.000 1.105 79 L CA 1.287 56.150 54.840 0.038 0.000 0.775 79 L CB -0.641 41.428 42.059 0.017 0.000 0.913 79 L HN 0.382 nan 8.230 nan 0.000 0.440 80 S N -0.806 114.875 115.700 -0.032 0.000 2.507 80 S HA -0.134 4.335 4.470 -0.002 0.000 0.235 80 S C 1.701 176.240 174.600 -0.101 0.000 0.988 80 S CA 0.747 58.913 58.200 -0.057 0.000 0.944 80 S CB -0.089 63.100 63.200 -0.018 0.000 0.762 80 S HN 0.196 nan 8.310 nan 0.000 0.526 81 K N 1.608 121.935 120.400 -0.122 0.000 2.358 81 K HA 0.525 4.844 4.320 -0.002 0.000 0.197 81 K C 0.453 176.695 176.600 -0.597 0.000 1.025 81 K CA 0.174 56.357 56.287 -0.173 0.000 1.104 81 K CB 0.155 32.684 32.500 0.048 0.000 0.855 81 K HN 0.484 nan 8.250 nan 0.000 0.531 82 A N 0.612 122.899 122.820 -0.889 0.000 2.520 82 A HA 0.351 4.670 4.320 -0.002 0.000 0.245 82 A C 0.125 177.278 177.584 -0.719 0.000 1.072 82 A CA 0.345 51.511 52.037 -1.451 0.000 0.761 82 A CB 0.157 18.699 19.000 -0.764 0.000 1.004 82 A HN 0.120 nan 8.150 nan 0.000 0.499 83 S N 0.305 115.654 115.700 -0.585 0.000 2.537 83 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 83 S C 0.836 175.416 174.600 -0.034 0.000 1.142 83 S CA 0.087 58.169 58.200 -0.197 0.000 0.870 83 S CB 1.226 64.361 63.200 -0.108 0.000 1.112 83 S HN 1.486 nan 8.310 nan 0.000 0.466 84 S N 2.416 118.101 115.700 -0.026 0.000 2.496 84 S HA 0.178 4.647 4.470 -0.002 0.000 0.224 84 S C 0.451 175.067 174.600 0.028 0.000 0.996 84 S CA -0.018 58.185 58.200 0.005 0.000 0.927 84 S CB -0.422 62.766 63.200 -0.021 0.000 0.774 84 S HN 0.686 nan 8.310 nan 0.000 0.524 85 K N 2.005 122.421 120.400 0.028 0.000 2.518 85 K HA 0.073 4.392 4.320 -0.002 0.000 0.276 85 K C -0.253 176.380 176.600 0.054 0.000 0.974 85 K CA 0.227 56.534 56.287 0.034 0.000 0.986 85 K CB 0.298 32.816 32.500 0.029 0.000 0.901 85 K HN 0.223 nan 8.250 nan 0.000 0.497 86 K N 1.267 121.692 120.400 0.042 0.000 2.419 86 K HA 0.091 4.410 4.320 -0.002 0.000 0.282 86 K C -0.456 176.174 176.600 0.050 0.000 1.056 86 K CA 0.002 56.317 56.287 0.046 0.000 1.035 86 K CB 0.426 32.946 32.500 0.035 0.000 0.921 86 K HN 0.660 nan 8.250 nan 0.000 0.472 87 A N 2.742 125.599 122.820 0.061 0.000 2.602 87 A HA 0.540 4.859 4.320 -0.002 0.000 0.290 87 A C -0.905 176.704 177.584 0.041 0.000 1.114 87 A CA -0.688 51.381 52.037 0.053 0.000 0.683 87 A CB 1.928 20.972 19.000 0.074 0.000 1.281 87 A HN 0.496 nan 8.150 nan 0.000 0.416 88 T N 0.847 115.413 114.554 0.021 0.000 2.918 88 T HA 0.660 5.009 4.350 -0.002 0.000 0.286 88 T C -0.681 173.994 174.700 -0.042 0.000 1.026 88 T CA -0.167 61.939 62.100 0.009 0.000 1.031 88 T CB 0.453 69.328 68.868 0.012 0.000 1.046 88 T HN 0.401 nan 8.240 nan 0.000 0.479 89 I N 2.668 123.197 120.570 -0.068 0.000 2.418 89 I HA 0.341 4.510 4.170 -0.002 0.000 0.287 89 I C 0.102 176.195 176.117 -0.041 0.000 1.008 89 I CA -0.653 60.536 61.300 -0.186 0.000 1.104 89 I CB 1.740 39.359 38.000 -0.634 0.000 1.264 89 I HN 0.500 nan 8.210 nan 0.000 0.438 90 E N 7.689 127.844 120.200 -0.075 0.000 2.109 90 E HA 0.363 4.712 4.350 -0.002 0.000 0.278 90 E C -1.594 174.964 176.600 -0.070 0.000 0.954 90 E CA -0.628 55.744 56.400 -0.046 0.000 0.779 90 E CB 1.820 31.487 29.700 -0.054 0.000 1.093 90 E HN 0.508 nan 8.360 nan 0.000 0.401 91 L N 4.760 125.972 121.223 -0.018 0.000 2.287 91 L HA 0.455 4.794 4.340 -0.002 0.000 0.287 91 L C -0.777 176.044 176.870 -0.081 0.000 1.022 91 L CA -0.155 54.670 54.840 -0.024 0.000 0.814 91 L CB 1.450 43.578 42.059 0.115 0.000 1.217 91 L HN 0.552 nan 8.230 nan 0.000 0.420 92 T N 0.045 114.544 114.554 -0.092 0.000 2.909 92 T HA 0.373 4.722 4.350 -0.002 0.000 0.299 92 T C -0.580 174.068 174.700 -0.085 0.000 1.073 92 T CA -0.821 61.213 62.100 -0.110 0.000 0.999 92 T CB 1.761 70.580 68.868 -0.081 0.000 1.098 92 T HN 0.629 nan 8.240 nan 0.000 0.477 93 E N 1.348 121.484 120.200 -0.106 0.000 2.373 93 E HA 0.419 4.768 4.350 -0.002 0.000 0.267 93 E C 0.253 176.852 176.600 -0.003 0.000 1.032 93 E CA -0.428 55.941 56.400 -0.052 0.000 0.889 93 E CB 0.653 30.308 29.700 -0.074 0.000 0.984 93 E HN 0.838 nan 8.360 nan 0.000 0.425 94 T N 0.477 115.055 114.554 0.040 0.000 2.919 94 T HA 0.208 4.557 4.350 -0.002 0.000 0.282 94 T C 0.672 175.398 174.700 0.045 0.000 1.020 94 T CA -0.747 61.391 62.100 0.064 0.000 0.994 94 T CB 1.037 69.985 68.868 0.134 0.000 1.180 94 T HN 0.358 nan 8.240 nan 0.000 0.566 95 D N 0.656 121.079 120.400 0.037 0.000 2.178 95 D HA -0.066 4.573 4.640 -0.002 0.000 0.201 95 D C 1.986 178.304 176.300 0.031 0.000 0.980 95 D CA 1.820 55.834 54.000 0.025 0.000 0.842 95 D CB -0.097 40.711 40.800 0.013 0.000 0.948 95 D HN 0.680 nan 8.370 nan 0.000 0.472 96 S N -1.434 114.291 115.700 0.042 0.000 2.539 96 S HA 0.473 4.941 4.470 -0.002 0.000 0.221 96 S C 1.036 175.673 174.600 0.062 0.000 0.987 96 S CA 0.302 58.528 58.200 0.044 0.000 0.929 96 S CB 1.725 64.945 63.200 0.035 0.000 0.832 96 S HN 0.323 nan 8.310 nan 0.000 0.492 97 G N 1.036 109.881 108.800 0.076 0.000 2.492 97 G HA2 0.293 4.252 3.960 -0.002 0.000 0.065 97 G HA3 0.293 4.252 3.960 -0.002 0.000 0.065 97 G C -1.775 173.180 174.900 0.091 0.000 0.956 97 G CA -0.613 44.540 45.100 0.088 0.000 1.223 97 G HN 0.294 nan 8.290 nan 0.000 0.511 98 L N 0.541 121.826 121.223 0.105 0.000 2.371 98 L HA 0.695 5.034 4.340 -0.002 0.000 0.262 98 L C -0.514 176.386 176.870 0.051 0.000 1.006 98 L CA -0.882 54.003 54.840 0.076 0.000 0.818 98 L CB 2.580 44.694 42.059 0.091 0.000 1.354 98 L HN 0.509 nan 8.230 nan 0.000 0.415 99 K N 2.039 122.416 120.400 -0.039 0.000 2.244 99 K HA 0.680 4.999 4.320 -0.002 0.000 0.260 99 K C -1.492 174.999 176.600 -0.182 0.000 0.951 99 K CA -0.479 55.668 56.287 -0.234 0.000 0.826 99 K CB 1.549 33.896 32.500 -0.255 0.000 1.108 99 K HN 0.491 nan 8.250 nan 0.000 0.433 100 I N 5.941 126.383 120.570 -0.212 0.000 2.410 100 I HA 0.338 4.507 4.170 -0.002 0.000 0.286 100 I C -0.558 175.460 176.117 -0.165 0.000 1.009 100 I CA -0.620 60.586 61.300 -0.157 0.000 1.111 100 I CB 1.599 39.541 38.000 -0.095 0.000 1.262 100 I HN 0.486 nan 8.210 nan 0.000 0.443 101 I N 7.192 127.674 120.570 -0.146 0.000 2.354 101 I HA 0.430 4.599 4.170 -0.002 0.000 0.292 101 I C -0.467 175.597 176.117 -0.089 0.000 0.989 101 I CA -0.580 60.656 61.300 -0.107 0.000 1.188 101 I CB 1.616 39.563 38.000 -0.087 0.000 1.342 101 I HN 0.382 nan 8.210 nan 0.000 0.457 102 I N 6.591 127.134 120.570 -0.045 0.000 2.339 102 I HA 0.380 4.549 4.170 -0.002 0.000 0.290 102 I C 0.190 176.308 176.117 0.001 0.000 0.994 102 I CA -0.423 60.868 61.300 -0.014 0.000 1.191 102 I CB 1.178 39.219 38.000 0.068 0.000 1.343 102 I HN 0.482 nan 8.210 nan 0.000 0.458 103 R N 5.298 125.798 120.500 -0.001 0.000 2.272 103 R HA 0.277 4.616 4.340 -0.002 0.000 0.323 103 R C -0.910 175.401 176.300 0.018 0.000 1.002 103 R CA -0.736 55.368 56.100 0.005 0.000 0.900 103 R CB 0.589 30.888 30.300 -0.002 0.000 1.151 103 R HN 0.585 nan 8.270 nan 0.000 0.507 104 D N 2.526 122.939 120.400 0.022 0.000 2.586 104 D HA -0.131 4.508 4.640 -0.002 0.000 0.234 104 D C 1.354 177.666 176.300 0.020 0.000 1.132 104 D CA 0.836 54.851 54.000 0.025 0.000 0.860 104 D CB 1.059 41.871 40.800 0.021 0.000 1.159 104 D HN 0.620 nan 8.370 nan 0.000 0.490 105 E N 3.251 123.465 120.200 0.023 0.000 2.051 105 E HA -0.129 4.220 4.350 -0.002 0.000 0.189 105 E C 0.332 176.941 176.600 0.016 0.000 0.979 105 E CA 0.508 56.919 56.400 0.019 0.000 0.803 105 E CB 0.216 29.930 29.700 0.023 0.000 0.761 105 E HN 0.154 nan 8.360 nan 0.000 0.451 106 K N 1.614 122.024 120.400 0.016 0.000 2.284 106 K HA 0.121 4.440 4.320 -0.002 0.000 0.287 106 K C -0.830 175.776 176.600 0.011 0.000 1.081 106 K CA -0.126 56.168 56.287 0.012 0.000 0.910 106 K CB 0.701 33.208 32.500 0.012 0.000 1.088 106 K HN 0.138 nan 8.250 nan 0.000 0.478 107 S N 2.338 118.044 115.700 0.009 0.000 4.130 107 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 107 S C 0.710 175.315 174.600 0.009 0.000 0.681 107 S CA 1.143 59.347 58.200 0.008 0.000 1.328 107 S CB -0.882 62.322 63.200 0.007 0.000 1.885 107 S HN 1.072 nan 8.310 nan 0.000 0.366 108 G N 0.595 109.401 108.800 0.010 0.000 3.732 108 G HA2 0.335 4.294 3.960 -0.002 0.000 0.220 108 G HA3 0.335 4.294 3.960 -0.002 0.000 0.220 108 G C 0.086 174.991 174.900 0.008 0.000 0.903 108 G CA 0.349 45.455 45.100 0.009 0.000 0.896 108 G HN 1.177 nan 8.290 nan 0.000 0.685 109 A N 0.313 123.138 122.820 0.009 0.000 2.599 109 A HA 0.921 5.240 4.320 -0.002 0.000 0.257 109 A C 0.345 177.934 177.584 0.008 0.000 1.641 109 A CA 0.453 52.495 52.037 0.008 0.000 0.842 109 A CB 0.464 19.469 19.000 0.008 0.000 1.599 109 A HN 0.667 nan 8.150 nan 0.000 0.585 110 K N -1.002 119.403 120.400 0.007 0.000 2.568 110 K HA 0.550 4.869 4.320 -0.002 0.000 0.273 110 K C -1.369 175.234 176.600 0.005 0.000 0.951 110 K CA -0.423 55.866 56.287 0.004 0.000 0.854 110 K CB 1.873 34.371 32.500 -0.003 0.000 1.424 110 K HN 0.782 nan 8.250 nan 0.000 0.427 111 S N 0.133 115.836 115.700 0.004 0.000 2.548 111 S HA 0.680 5.149 4.470 -0.002 0.000 0.286 111 S C -0.756 173.835 174.600 -0.015 0.000 1.098 111 S CA -0.598 57.605 58.200 0.006 0.000 0.930 111 S CB 1.952 65.162 63.200 0.018 0.000 1.070 111 S HN 0.478 nan 8.310 nan 0.000 0.480 112 T N 2.438 116.978 114.554 -0.024 0.000 2.887 112 T HA 0.663 5.012 4.350 -0.002 0.000 0.288 112 T C -0.555 174.097 174.700 -0.080 0.000 1.021 112 T CA -0.609 61.432 62.100 -0.098 0.000 1.000 112 T CB 0.798 69.585 68.868 -0.135 0.000 1.034 112 T HN 0.690 nan 8.240 nan 0.000 0.467 113 I N 1.512 121.990 120.570 -0.154 0.000 2.608 113 I HA 0.494 4.663 4.170 -0.002 0.000 0.295 113 I C -1.377 174.613 176.117 -0.213 0.000 1.049 113 I CA -1.213 60.044 61.300 -0.072 0.000 1.063 113 I CB 1.880 39.888 38.000 0.014 0.000 1.248 113 I HN 0.555 nan 8.210 nan 0.000 0.424 114 Y N 5.024 125.347 120.300 0.038 0.000 2.335 114 Y HA 0.514 5.063 4.550 -0.002 0.000 0.338 114 Y C -0.215 175.710 175.900 0.042 0.000 0.977 114 Y CA -0.835 57.287 58.100 0.035 0.000 1.114 114 Y CB 1.621 40.096 38.460 0.025 0.000 1.182 114 Y HN 0.240 nan 8.280 nan 0.000 0.463 115 I N 4.778 125.458 120.570 0.183 0.000 2.362 115 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 115 I C -0.410 175.780 176.117 0.122 0.000 0.994 115 I CA -1.615 59.764 61.300 0.131 0.000 1.158 115 I CB 1.271 39.337 38.000 0.110 0.000 1.315 115 I HN 0.429 nan 8.210 nan 0.000 0.451 116 K N 5.384 125.843 120.400 0.098 0.000 2.297 116 K HA 0.700 5.019 4.320 -0.002 0.000 0.286 116 K C -0.321 176.320 176.600 0.069 0.000 1.053 116 K CA -0.229 56.104 56.287 0.076 0.000 0.940 116 K CB 1.573 34.107 32.500 0.057 0.000 1.019 116 K HN 0.746 nan 8.250 nan 0.000 0.475 117 A N 3.291 126.151 122.820 0.068 0.000 2.491 117 A HA 0.254 4.573 4.320 -0.002 0.000 0.293 117 A C -0.654 176.967 177.584 0.062 0.000 1.047 117 A CA -0.775 51.304 52.037 0.069 0.000 0.735 117 A CB 0.834 19.887 19.000 0.089 0.000 1.281 117 A HN 0.667 nan 8.150 nan 0.000 0.398 118 E N 2.141 122.372 120.200 0.053 0.000 2.384 118 E HA 0.184 4.533 4.350 -0.002 0.000 0.266 118 E C -0.285 176.348 176.600 0.054 0.000 1.012 118 E CA 0.079 56.507 56.400 0.046 0.000 0.901 118 E CB 0.756 30.478 29.700 0.038 0.000 0.967 118 E HN 0.481 nan 8.360 nan 0.000 0.435 119 K N 1.338 121.769 120.400 0.051 0.000 2.138 119 K HA 0.639 4.958 4.320 -0.002 0.000 0.263 119 K C 0.101 176.728 176.600 0.045 0.000 0.965 119 K CA -0.748 55.574 56.287 0.059 0.000 0.868 119 K CB 1.786 34.322 32.500 0.059 0.000 1.083 119 K HN 0.751 nan 8.250 nan 0.000 0.443 120 G N 1.374 110.203 108.800 0.047 0.000 2.697 120 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.684 120 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.684 120 G C -1.429 173.488 174.900 0.029 0.000 1.274 120 G CA -1.111 44.015 45.100 0.044 0.000 0.806 120 G HN 0.453 nan 8.290 nan 0.000 0.644 121 Q N -1.573 118.246 119.800 0.031 0.000 2.207 121 Q HA -0.118 4.221 4.340 -0.002 0.000 0.273 121 Q C 0.108 176.116 176.000 0.013 0.000 0.995 121 Q CA 0.589 56.407 55.803 0.025 0.000 0.561 121 Q CB -1.329 27.422 28.738 0.020 0.000 0.672 121 Q HN 1.632 nan 8.270 nan 0.000 0.320 122 V N 4.208 124.136 119.914 0.024 0.000 2.508 122 V HA 0.141 4.260 4.120 -0.002 0.000 0.281 122 V C 0.939 177.065 176.094 0.055 0.000 1.041 122 V CA 0.145 62.459 62.300 0.022 0.000 1.016 122 V CB 1.246 33.108 31.823 0.066 0.000 0.984 122 V HN 0.548 nan 8.190 nan 0.000 0.478 123 E N 6.788 127.024 120.200 0.060 0.000 2.231 123 E HA 0.268 4.617 4.350 -0.002 0.000 0.277 123 E C -0.317 176.391 176.600 0.180 0.000 0.999 123 E CA -0.783 55.666 56.400 0.082 0.000 0.827 123 E CB 1.440 31.165 29.700 0.041 0.000 1.101 123 E HN 0.700 nan 8.360 nan 0.000 0.393 124 Q N 2.813 122.669 119.800 0.094 0.000 2.392 124 Q HA 0.079 4.418 4.340 -0.002 0.000 0.262 124 Q C -0.429 175.555 176.000 -0.027 0.000 1.003 124 Q CA -0.659 55.168 55.803 0.039 0.000 0.888 124 Q CB 0.790 29.515 28.738 -0.021 0.000 1.260 124 Q HN 0.517 nan 8.270 nan 0.000 0.435 125 L N 3.421 124.481 121.223 -0.272 0.000 2.407 125 L HA 0.204 4.542 4.340 -0.002 0.000 0.282 125 L C -0.533 176.191 176.870 -0.243 0.000 1.110 125 L CA 0.749 55.327 54.840 -0.437 0.000 0.863 125 L CB 0.320 41.766 42.059 -1.023 0.000 1.207 125 L HN 0.821 nan 8.230 nan 0.000 0.454 126 T N 4.024 118.485 114.554 -0.155 0.000 2.770 126 T HA 0.566 4.915 4.350 -0.002 0.000 0.283 126 T C -0.202 174.391 174.700 -0.178 0.000 0.988 126 T CA -0.546 61.466 62.100 -0.147 0.000 0.957 126 T CB 0.554 69.355 68.868 -0.113 0.000 0.930 126 T HN 0.755 nan 8.240 nan 0.000 0.443 127 E N 3.784 123.849 120.200 -0.225 0.000 2.249 127 E HA 0.487 4.836 4.350 -0.002 0.000 0.263 127 E C -2.482 173.807 176.600 -0.518 0.000 0.950 127 E CA -2.561 53.602 56.400 -0.394 0.000 0.827 127 E CB 1.036 30.585 29.700 -0.252 0.000 1.220 127 E HN 0.476 nan 8.360 nan 0.000 0.411 128 P HA -0.043 nan 4.420 nan 0.000 0.262 128 P C -1.011 176.008 177.300 -0.468 0.000 1.182 128 P CA 0.403 63.073 63.100 -0.717 0.000 0.761 128 P CB 0.304 31.370 31.700 -1.056 0.000 0.795 129 K N 2.990 123.240 120.400 -0.250 0.000 2.300 129 K HA 0.473 4.792 4.320 -0.002 0.000 0.264 129 K C -1.314 175.236 176.600 -0.082 0.000 1.083 129 K CA -0.454 55.754 56.287 -0.132 0.000 0.958 129 K CB 0.219 32.661 32.500 -0.097 0.000 1.318 129 K HN 0.177 nan 8.250 nan 0.000 0.448 130 V N 3.619 123.513 119.914 -0.033 0.000 2.932 130 V HA 0.278 4.397 4.120 -0.002 0.000 0.307 130 V C -1.330 174.805 176.094 0.068 0.000 1.147 130 V CA -1.140 61.172 62.300 0.021 0.000 0.951 130 V CB 2.482 34.327 31.823 0.035 0.000 1.031 130 V HN 0.741 nan 8.190 nan 0.000 0.426 131 N N 4.370 123.103 118.700 0.054 0.000 2.426 131 N HA 0.528 5.267 4.740 -0.002 0.000 0.257 131 N C -0.976 174.564 175.510 0.051 0.000 1.002 131 N CA -0.174 52.904 53.050 0.047 0.000 0.942 131 N CB 1.567 40.068 38.487 0.023 0.000 1.112 131 N HN 0.490 nan 8.380 nan 0.000 0.499 132 L N 1.714 122.966 121.223 0.048 0.000 2.265 132 L HA 0.416 4.755 4.340 -0.002 0.000 0.289 132 L C 1.316 178.157 176.870 -0.049 0.000 1.033 132 L CA -0.523 54.329 54.840 0.020 0.000 0.814 132 L CB 1.450 43.537 42.059 0.046 0.000 1.203 132 L HN 0.512 nan 8.230 nan 0.000 0.423 133 A N 3.814 126.577 122.820 -0.095 0.000 2.016 133 A HA 0.173 4.492 4.320 -0.002 0.000 0.217 133 A C 0.722 178.209 177.584 -0.162 0.000 1.162 133 A CA 0.604 52.576 52.037 -0.109 0.000 0.662 133 A CB 0.257 19.200 19.000 -0.095 0.000 0.812 133 A HN 0.409 nan 8.150 nan 0.000 0.450 134 V N 0.828 120.561 119.914 -0.301 0.000 2.540 134 V HA 0.418 4.537 4.120 -0.002 0.000 0.302 134 V C -1.245 174.740 176.094 -0.182 0.000 1.035 134 V CA -0.807 61.303 62.300 -0.317 0.000 0.873 134 V CB 1.522 32.892 31.823 -0.753 0.000 0.992 134 V HN 0.481 nan 8.190 nan 0.000 0.428 135 N N 3.679 122.371 118.700 -0.012 0.000 2.260 135 N HA 0.834 5.573 4.740 -0.002 0.000 0.293 135 N C -1.186 174.430 175.510 0.176 0.000 1.058 135 N CA -0.562 52.489 53.050 0.001 0.000 0.824 135 N CB 2.402 40.874 38.487 -0.025 0.000 1.551 135 N HN 0.657 nan 8.380 nan 0.000 0.475 136 F N -1.960 118.022 119.950 0.054 0.000 2.626 136 F HA 0.765 5.291 4.527 -0.002 0.000 0.311 136 F C -0.928 174.904 175.800 0.053 0.000 1.088 136 F CA -0.870 57.166 58.000 0.060 0.000 0.949 136 F CB 1.379 40.433 39.000 0.091 0.000 1.322 136 F HN 0.124 nan 8.300 nan 0.000 0.461 137 T N 1.317 116.020 114.554 0.247 0.000 2.807 137 T HA 0.656 5.005 4.350 -0.002 0.000 0.279 137 T C -0.535 174.292 174.700 0.211 0.000 0.993 137 T CA -0.444 61.736 62.100 0.135 0.000 0.970 137 T CB 1.762 70.677 68.868 0.078 0.000 0.950 137 T HN 0.989 nan 8.240 nan 0.000 0.441 138 T N 1.253 115.909 114.554 0.169 0.000 2.612 138 T HA 0.604 4.953 4.350 -0.002 0.000 0.296 138 T C -1.844 172.915 174.700 0.100 0.000 1.148 138 T CA -0.596 61.605 62.100 0.168 0.000 1.077 138 T CB 1.328 70.357 68.868 0.267 0.000 1.591 138 T HN 0.763 nan 8.240 nan 0.000 0.479 139 D N -0.833 119.621 120.400 0.090 0.000 2.566 139 D HA 0.357 4.996 4.640 -0.002 0.000 0.254 139 D C 0.816 177.147 176.300 0.051 0.000 1.090 139 D CA -0.644 53.391 54.000 0.059 0.000 1.034 139 D CB 0.602 41.430 40.800 0.048 0.000 1.434 139 D HN 0.633 nan 8.370 nan 0.000 0.509 140 E N -0.088 120.131 120.200 0.031 0.000 2.118 140 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 140 E C 1.516 178.122 176.600 0.009 0.000 0.992 140 E CA 1.828 58.233 56.400 0.009 0.000 0.804 140 E CB -0.035 29.669 29.700 0.007 0.000 0.741 140 E HN 0.463 nan 8.360 nan 0.000 0.458 141 S N 0.029 115.740 115.700 0.019 0.000 2.359 141 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 141 S C 2.136 176.757 174.600 0.035 0.000 1.035 141 S CA 1.427 59.639 58.200 0.019 0.000 1.018 141 S CB -0.717 62.494 63.200 0.019 0.000 0.876 141 S HN 0.186 nan 8.310 nan 0.000 0.448 142 V N 2.249 122.197 119.914 0.056 0.000 2.343 142 V HA -0.107 4.012 4.120 -0.002 0.000 0.247 142 V C 2.593 178.748 176.094 0.102 0.000 1.051 142 V CA 1.869 64.218 62.300 0.081 0.000 1.036 142 V CB -0.865 31.018 31.823 0.099 0.000 0.654 142 V HN 0.477 nan 8.190 nan 0.000 0.451 143 L N -0.084 121.198 121.223 0.098 0.000 2.141 143 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 143 L C 2.413 179.318 176.870 0.058 0.000 1.094 143 L CA 1.099 56.011 54.840 0.120 0.000 0.763 143 L CB -0.644 41.438 42.059 0.038 0.000 0.908 143 L HN 0.374 nan 8.230 nan 0.000 0.437 144 N N -0.178 118.526 118.700 0.007 0.000 2.188 144 N HA -0.118 4.620 4.740 -0.002 0.000 0.184 144 N C 1.914 177.433 175.510 0.014 0.000 1.018 144 N CA 1.119 54.159 53.050 -0.016 0.000 0.858 144 N CB -0.056 38.412 38.487 -0.031 0.000 0.989 144 N HN 0.095 nan 8.380 nan 0.000 0.426 145 V N 2.049 121.985 119.914 0.036 0.000 2.233 145 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 145 V C 2.340 178.462 176.094 0.047 0.000 1.050 145 V CA 1.450 63.774 62.300 0.040 0.000 1.010 145 V CB -0.484 31.374 31.823 0.057 0.000 0.637 145 V HN 0.197 nan 8.190 nan 0.000 0.444 146 I N 0.430 121.066 120.570 0.111 0.000 2.163 146 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 146 I C 2.687 178.868 176.117 0.107 0.000 1.085 146 I CA 1.662 63.042 61.300 0.133 0.000 1.347 146 I CB -0.683 37.452 38.000 0.224 0.000 1.044 146 I HN 0.290 nan 8.210 nan 0.000 0.408 147 A N 0.685 123.641 122.820 0.227 0.000 1.883 147 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 147 A C 2.533 180.135 177.584 0.030 0.000 1.186 147 A CA 2.142 54.301 52.037 0.203 0.000 0.624 147 A CB -0.982 18.040 19.000 0.036 0.000 0.822 147 A HN 0.454 nan 8.150 nan 0.000 0.444 148 A N -0.216 122.592 122.820 -0.019 0.000 1.898 148 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 148 A C 1.783 179.288 177.584 -0.132 0.000 1.181 148 A CA 1.840 53.841 52.037 -0.060 0.000 0.620 148 A CB -0.539 18.433 19.000 -0.047 0.000 0.819 148 A HN 0.476 nan 8.150 nan 0.000 0.442 149 D N -0.063 120.208 120.400 -0.216 0.000 2.097 149 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 149 D C 2.299 178.250 176.300 -0.582 0.000 0.989 149 D CA 2.079 55.788 54.000 -0.485 0.000 0.827 149 D CB -0.725 39.557 40.800 -0.864 0.000 0.966 149 D HN 0.438 nan 8.370 nan 0.000 0.456 150 V N -0.696 118.944 119.914 -0.456 0.000 2.407 150 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 150 V C 2.295 178.302 176.094 -0.145 0.000 1.055 150 V CA 2.320 64.451 62.300 -0.281 0.000 1.049 150 V CB -1.307 30.436 31.823 -0.133 0.000 0.662 150 V HN 0.151 nan 8.190 nan 0.000 0.455 151 T N -0.460 114.034 114.554 -0.100 0.000 2.985 151 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 151 T C 1.766 176.429 174.700 -0.062 0.000 1.076 151 T CA 1.428 63.498 62.100 -0.050 0.000 1.135 151 T CB -0.369 68.486 68.868 -0.021 0.000 0.890 151 T HN 0.456 nan 8.240 nan 0.000 0.480 152 L N 0.829 121.995 121.223 -0.095 0.000 2.131 152 L HA 0.122 4.461 4.340 -0.002 0.000 0.210 152 L C 2.232 179.064 176.870 -0.063 0.000 1.092 152 L CA 1.558 56.351 54.840 -0.078 0.000 0.759 152 L CB -0.326 41.674 42.059 -0.099 0.000 0.903 152 L HN 0.184 nan 8.230 nan 0.000 0.435 153 V N -1.470 118.395 119.914 -0.082 0.000 2.922 153 V HA 0.446 4.565 4.120 -0.002 0.000 0.242 153 V C 1.078 177.160 176.094 -0.021 0.000 1.094 153 V CA 0.654 62.929 62.300 -0.042 0.000 1.106 153 V CB 0.324 32.127 31.823 -0.034 0.000 0.799 153 V HN 0.501 nan 8.190 nan 0.000 0.474 154 G N -1.358 107.426 108.800 -0.027 0.000 2.682 154 G HA2 0.400 4.358 3.960 -0.002 0.000 0.290 154 G HA3 0.400 4.358 3.960 -0.002 0.000 0.290 154 G C -0.077 174.819 174.900 -0.007 0.000 1.425 154 G CA 0.076 45.169 45.100 -0.011 0.000 0.807 154 G HN -0.166 nan 8.290 nan 0.000 0.482 155 E N -0.486 119.715 120.200 0.000 0.000 2.318 155 E HA 0.033 4.382 4.350 -0.002 0.000 0.193 155 E C 0.293 176.903 176.600 0.016 0.000 0.998 155 E CA 0.560 56.966 56.400 0.009 0.000 0.859 155 E CB 0.385 30.090 29.700 0.009 0.000 0.812 155 E HN 0.559 nan 8.360 nan 0.000 0.492 156 E N 0.424 120.628 120.200 0.007 0.000 2.266 156 E HA 0.353 4.702 4.350 -0.002 0.000 0.268 156 E C -0.563 176.032 176.600 -0.009 0.000 0.879 156 E CA -0.683 55.720 56.400 0.006 0.000 0.762 156 E CB 1.346 31.041 29.700 -0.008 0.000 1.199 156 E HN 0.063 nan 8.360 nan 0.000 0.422 157 M N 2.392 121.984 119.600 -0.013 0.000 2.602 157 M HA 0.603 5.082 4.480 -0.002 0.000 0.312 157 M C -1.001 175.261 176.300 -0.064 0.000 1.181 157 M CA -0.959 54.312 55.300 -0.049 0.000 0.910 157 M CB 2.417 34.949 32.600 -0.114 0.000 1.723 157 M HN 0.364 nan 8.290 nan 0.000 0.459 158 R N 2.216 122.661 120.500 -0.092 0.000 2.599 158 R HA 0.766 5.105 4.340 -0.002 0.000 0.295 158 R C -2.048 174.156 176.300 -0.160 0.000 0.963 158 R CA -0.601 55.428 56.100 -0.119 0.000 0.883 158 R CB 2.044 32.284 30.300 -0.101 0.000 1.171 158 R HN 1.013 nan 8.270 nan 0.000 0.450 159 I N 3.458 123.900 120.570 -0.212 0.000 2.465 159 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 159 I C -1.110 174.837 176.117 -0.283 0.000 1.014 159 I CA -0.202 60.891 61.300 -0.346 0.000 1.093 159 I CB 1.760 39.413 38.000 -0.578 0.000 1.267 159 I HN 0.908 nan 8.210 nan 0.000 0.431 160 S N 3.168 118.806 115.700 -0.102 0.000 2.685 160 S HA 0.645 5.114 4.470 -0.002 0.000 0.282 160 S C -0.540 174.194 174.600 0.224 0.000 1.159 160 S CA -0.680 57.602 58.200 0.135 0.000 0.833 160 S CB 1.655 64.898 63.200 0.072 0.000 1.151 160 S HN 0.672 nan 8.310 nan 0.000 0.485 161 T N -1.580 113.125 114.554 0.251 0.000 2.875 161 T HA 0.699 5.048 4.350 -0.002 0.000 0.284 161 T C -0.664 174.115 174.700 0.131 0.000 0.995 161 T CA -0.580 61.630 62.100 0.184 0.000 1.060 161 T CB 1.252 70.208 68.868 0.147 0.000 0.967 161 T HN 0.805 nan 8.240 nan 0.000 0.476 162 E N 1.951 122.227 120.200 0.126 0.000 2.432 162 E HA 0.239 4.588 4.350 -0.002 0.000 0.272 162 E C -0.208 176.438 176.600 0.077 0.000 0.937 162 E CA -0.410 56.058 56.400 0.115 0.000 0.812 162 E CB 0.719 30.532 29.700 0.188 0.000 1.377 162 E HN 0.980 nan 8.360 nan 0.000 0.399 163 E N 2.011 122.239 120.200 0.047 0.000 3.130 163 E HA -0.259 4.090 4.350 -0.002 0.000 0.381 163 E C -0.419 176.198 176.600 0.028 0.000 1.488 163 E CA 1.366 57.780 56.400 0.023 0.000 1.362 163 E CB -0.714 28.985 29.700 -0.002 0.000 1.656 163 E HN 0.520 nan 8.360 nan 0.000 0.504 164 D N 2.465 122.875 120.400 0.017 0.000 2.755 164 D HA 0.155 4.794 4.640 -0.002 0.000 0.257 164 D C -0.569 175.747 176.300 0.027 0.000 1.291 164 D CA 0.256 54.269 54.000 0.021 0.000 0.836 164 D CB 0.148 40.954 40.800 0.010 0.000 1.059 164 D HN 0.154 nan 8.370 nan 0.000 0.486 165 K N -0.338 120.092 120.400 0.051 0.000 2.443 165 K HA 0.496 4.815 4.320 -0.002 0.000 0.251 165 K C -0.526 176.124 176.600 0.084 0.000 0.972 165 K CA -0.942 55.389 56.287 0.073 0.000 0.833 165 K CB 2.260 34.837 32.500 0.130 0.000 1.317 165 K HN -0.252 nan 8.250 nan 0.000 0.441 166 I N 1.685 122.260 120.570 0.008 0.000 2.385 166 I HA 0.264 4.433 4.170 -0.002 0.000 0.294 166 I C -0.037 176.032 176.117 -0.081 0.000 0.988 166 I CA -0.425 60.846 61.300 -0.049 0.000 1.265 166 I CB 1.160 38.980 38.000 -0.300 0.000 1.388 166 I HN 0.660 nan 8.210 nan 0.000 0.480 167 K N 7.021 127.343 120.400 -0.130 0.000 2.244 167 K HA 0.654 4.973 4.320 -0.002 0.000 0.260 167 K C -1.387 175.005 176.600 -0.347 0.000 0.951 167 K CA -0.511 55.538 56.287 -0.397 0.000 0.826 167 K CB 1.462 33.761 32.500 -0.335 0.000 1.108 167 K HN 0.514 nan 8.250 nan 0.000 0.433 168 I N 4.570 124.890 120.570 -0.418 0.000 2.406 168 I HA 0.228 4.397 4.170 -0.002 0.000 0.290 168 I C -0.465 175.487 176.117 -0.274 0.000 0.999 168 I CA -0.552 60.581 61.300 -0.277 0.000 1.124 168 I CB 1.821 39.715 38.000 -0.177 0.000 1.289 168 I HN 0.687 nan 8.210 nan 0.000 0.441 169 E N 6.248 126.350 120.200 -0.163 0.000 2.317 169 E HA 0.910 5.259 4.350 -0.002 0.000 0.270 169 E C -1.544 175.059 176.600 0.006 0.000 0.885 169 E CA -1.126 55.213 56.400 -0.100 0.000 0.760 169 E CB 2.913 32.534 29.700 -0.131 0.000 1.227 169 E HN 0.557 nan 8.360 nan 0.000 0.434 170 A N 1.069 123.934 122.820 0.076 0.000 2.606 170 A HA 0.923 5.241 4.320 -0.002 0.000 0.293 170 A C -0.609 177.006 177.584 0.052 0.000 1.082 170 A CA -0.213 51.855 52.037 0.052 0.000 0.685 170 A CB 1.993 21.025 19.000 0.053 0.000 1.284 170 A HN 1.041 nan 8.150 nan 0.000 0.408 171 G N 0.015 108.829 108.800 0.022 0.000 2.355 171 G HA2 0.550 4.509 3.960 -0.002 0.000 0.296 171 G HA3 0.550 4.509 3.960 -0.002 0.000 0.296 171 G C -2.272 172.633 174.900 0.008 0.000 1.507 171 G CA -0.621 44.492 45.100 0.021 0.000 0.823 171 G HN 0.623 nan 8.290 nan 0.000 0.569 172 E N 1.035 121.239 120.200 0.008 0.000 2.265 172 E HA 0.370 4.719 4.350 -0.002 0.000 0.262 172 E C 0.331 176.934 176.600 0.005 0.000 0.889 172 E CA -0.386 56.016 56.400 0.004 0.000 0.789 172 E CB 1.976 31.677 29.700 0.002 0.000 1.221 172 E HN 0.795 nan 8.360 nan 0.000 0.414 173 E N 0.997 121.199 120.200 0.003 0.000 3.401 173 E HA -0.319 4.030 4.350 -0.002 0.000 0.352 173 E C 1.139 177.742 176.600 0.005 0.000 1.523 173 E CA 1.342 57.744 56.400 0.003 0.000 1.794 173 E CB -1.099 28.603 29.700 0.003 0.000 1.792 173 E HN 0.673 nan 8.360 nan 0.000 0.471 174 G N 0.967 109.771 108.800 0.006 0.000 2.498 174 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.219 174 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.219 174 G C 0.320 175.227 174.900 0.011 0.000 1.119 174 G CA 0.809 45.913 45.100 0.007 0.000 0.766 174 G HN 0.099 nan 8.290 nan 0.000 0.552 175 K N 1.010 121.418 120.400 0.013 0.000 2.268 175 K HA 0.498 4.817 4.320 -0.002 0.000 0.276 175 K C -0.134 176.484 176.600 0.030 0.000 1.080 175 K CA -0.195 56.103 56.287 0.020 0.000 0.910 175 K CB 1.278 33.787 32.500 0.015 0.000 1.163 175 K HN 0.065 nan 8.250 nan 0.000 0.465 176 R N 1.598 122.124 120.500 0.043 0.000 2.867 176 R HA 0.421 4.760 4.340 -0.002 0.000 0.268 176 R C -1.599 174.770 176.300 0.115 0.000 1.014 176 R CA -0.989 55.145 56.100 0.058 0.000 0.946 176 R CB 1.649 31.964 30.300 0.026 0.000 1.208 176 R HN 0.462 nan 8.270 nan 0.000 0.477 177 Y N 0.490 120.765 120.300 -0.042 0.000 2.457 177 Y HA 0.583 5.132 4.550 -0.002 0.000 0.343 177 Y C -1.687 174.162 175.900 -0.085 0.000 0.994 177 Y CA -0.674 57.395 58.100 -0.052 0.000 1.031 177 Y CB 1.713 40.140 38.460 -0.055 0.000 1.246 177 Y HN 0.259 nan 8.280 nan 0.000 0.449 178 V N 4.661 124.159 119.914 -0.693 0.000 2.760 178 V HA 0.942 5.061 4.120 -0.002 0.000 0.309 178 V C -0.839 174.645 176.094 -1.016 0.000 1.077 178 V CA -0.414 61.427 62.300 -0.764 0.000 0.910 178 V CB 1.549 33.124 31.823 -0.413 0.000 1.008 178 V HN 1.012 nan 8.190 nan 0.000 0.424 179 A N 3.533 125.793 122.820 -0.934 0.000 2.435 179 A HA 0.962 5.281 4.320 -0.002 0.000 0.304 179 A C -1.599 175.586 177.584 -0.666 0.000 1.064 179 A CA -0.410 51.264 52.037 -0.604 0.000 0.727 179 A CB 1.443 20.235 19.000 -0.347 0.000 1.284 179 A HN 0.601 nan 8.150 nan 0.000 0.415 180 F N 1.025 120.886 119.950 -0.147 0.000 2.467 180 F HA 0.592 5.118 4.527 -0.002 0.000 0.336 180 F C -0.190 175.549 175.800 -0.101 0.000 1.123 180 F CA -0.383 57.548 58.000 -0.115 0.000 0.964 180 F CB 1.904 40.848 39.000 -0.093 0.000 1.136 180 F HN 0.352 nan 8.300 nan 0.000 0.447 181 L N 5.415 126.650 121.223 0.020 0.000 2.322 181 L HA 0.733 5.072 4.340 -0.002 0.000 0.281 181 L C -0.309 176.542 176.870 -0.032 0.000 1.014 181 L CA -0.679 54.133 54.840 -0.046 0.000 0.815 181 L CB 1.635 43.582 42.059 -0.186 0.000 1.247 181 L HN 0.665 nan 8.230 nan 0.000 0.421 182 M N 0.356 119.950 119.600 -0.011 0.000 2.704 182 M HA 0.537 5.016 4.480 -0.002 0.000 0.284 182 M C -0.858 175.445 176.300 0.005 0.000 1.275 182 M CA -1.147 54.150 55.300 -0.004 0.000 0.811 182 M CB 1.948 34.552 32.600 0.007 0.000 1.741 182 M HN 0.224 nan 8.290 nan 0.000 0.458 183 K N 1.135 121.545 120.400 0.015 0.000 2.472 183 K HA -0.005 4.314 4.320 -0.002 0.000 0.280 183 K C -0.594 176.020 176.600 0.023 0.000 1.028 183 K CA 1.114 57.418 56.287 0.027 0.000 1.045 183 K CB 0.006 32.523 32.500 0.028 0.000 0.902 183 K HN 0.768 nan 8.250 nan 0.000 0.478 184 D N 2.376 122.793 120.400 0.029 0.000 2.946 184 D HA -0.173 4.466 4.640 -0.002 0.000 0.202 184 D C -0.897 175.416 176.300 0.023 0.000 1.068 184 D CA 1.364 55.379 54.000 0.026 0.000 1.011 184 D CB -0.610 40.202 40.800 0.020 0.000 1.105 184 D HN 0.618 nan 8.370 nan 0.000 0.425 185 K N -0.321 120.091 120.400 0.021 0.000 3.050 185 K HA 0.244 4.563 4.320 -0.002 0.000 0.185 185 K C -2.365 174.248 176.600 0.021 0.000 1.147 185 K CA -0.798 55.502 56.287 0.021 0.000 0.916 185 K CB 2.314 34.823 32.500 0.015 0.000 1.119 185 K HN -0.059 nan 8.250 nan 0.000 0.605 186 P HA 0.113 nan 4.420 nan 0.000 0.282 186 P C -0.240 177.090 177.300 0.049 0.000 1.373 186 P CA -0.200 62.922 63.100 0.037 0.000 1.001 186 P CB 0.509 32.236 31.700 0.045 0.000 1.489 187 L N 0.656 121.907 121.223 0.047 0.000 2.453 187 L HA 0.118 4.456 4.340 -0.002 0.000 0.272 187 L C 1.845 178.763 176.870 0.079 0.000 1.182 187 L CA 0.052 54.940 54.840 0.081 0.000 0.858 187 L CB 0.349 42.451 42.059 0.073 0.000 1.120 187 L HN -0.151 nan 8.230 nan 0.000 0.474 188 K N 1.370 121.828 120.400 0.096 0.000 2.076 188 K HA 0.030 4.349 4.320 -0.002 0.000 0.204 188 K C 0.004 176.650 176.600 0.076 0.000 1.051 188 K CA 0.901 57.233 56.287 0.075 0.000 0.949 188 K CB 0.230 32.773 32.500 0.072 0.000 0.726 188 K HN 0.543 nan 8.250 nan 0.000 0.443 189 E N -0.036 120.227 120.200 0.105 0.000 2.413 189 E HA 0.381 4.730 4.350 -0.002 0.000 0.277 189 E C -1.575 175.113 176.600 0.146 0.000 0.958 189 E CA -0.870 55.589 56.400 0.099 0.000 0.779 189 E CB 2.226 31.974 29.700 0.079 0.000 1.278 189 E HN -0.117 nan 8.360 nan 0.000 0.456 190 L N 0.419 121.713 121.223 0.118 0.000 2.614 190 L HA 0.424 4.763 4.340 -0.002 0.000 0.264 190 L C -1.638 175.289 176.870 0.094 0.000 0.940 190 L CA -0.061 54.863 54.840 0.140 0.000 0.903 190 L CB 2.077 44.196 42.059 0.099 0.000 1.306 190 L HN 0.437 nan 8.230 nan 0.000 0.410 191 S N 6.006 121.765 115.700 0.098 0.000 2.640 191 S HA 0.727 5.196 4.470 -0.002 0.000 0.320 191 S C -0.809 173.812 174.600 0.036 0.000 1.097 191 S CA -0.395 57.836 58.200 0.052 0.000 1.092 191 S CB 0.381 63.601 63.200 0.034 0.000 0.988 191 S HN 0.522 nan 8.310 nan 0.000 0.470 192 I N 4.771 125.354 120.570 0.022 0.000 2.405 192 I HA 0.304 4.473 4.170 -0.002 0.000 0.280 192 I C 0.278 176.390 176.117 -0.009 0.000 1.027 192 I CA -0.554 60.746 61.300 0.000 0.000 1.161 192 I CB 1.473 39.484 38.000 0.019 0.000 1.300 192 I HN 0.549 nan 8.210 nan 0.000 0.463 193 D N 2.701 123.085 120.400 -0.026 0.000 2.103 193 D HA -0.031 4.608 4.640 -0.002 0.000 0.199 193 D C 0.892 177.183 176.300 -0.015 0.000 0.978 193 D CA 1.478 55.467 54.000 -0.019 0.000 0.829 193 D CB 0.459 41.243 40.800 -0.027 0.000 0.981 193 D HN 0.427 nan 8.370 nan 0.000 0.464 194 T N -1.032 113.507 114.554 -0.024 0.000 2.894 194 T HA 0.328 4.677 4.350 -0.002 0.000 0.309 194 T C -1.049 173.645 174.700 -0.011 0.000 1.208 194 T CA -0.761 61.332 62.100 -0.011 0.000 1.016 194 T CB 1.484 70.346 68.868 -0.009 0.000 1.192 194 T HN 0.002 nan 8.240 nan 0.000 0.491 195 S N 1.924 117.631 115.700 0.011 0.000 2.564 195 S HA 0.751 5.220 4.470 -0.002 0.000 0.278 195 S C -0.040 174.588 174.600 0.046 0.000 1.333 195 S CA -0.413 57.807 58.200 0.033 0.000 1.048 195 S CB 0.841 64.067 63.200 0.044 0.000 0.900 195 S HN 1.205 nan 8.310 nan 0.000 0.505 196 A N 1.963 124.838 122.820 0.093 0.000 2.589 196 A HA 0.801 5.120 4.320 -0.002 0.000 0.296 196 A C -0.418 177.362 177.584 0.327 0.000 1.062 196 A CA -0.587 51.541 52.037 0.152 0.000 0.686 196 A CB 1.364 20.392 19.000 0.046 0.000 1.282 196 A HN 1.796 nan 8.150 nan 0.000 0.404 197 S N 0.120 115.989 115.700 0.281 0.000 2.556 197 S HA 0.943 5.412 4.470 -0.002 0.000 0.271 197 S C -0.618 174.075 174.600 0.156 0.000 1.135 197 S CA -0.480 57.864 58.200 0.239 0.000 0.858 197 S CB 1.819 65.079 63.200 0.099 0.000 1.114 197 S HN 1.341 nan 8.310 nan 0.000 0.468 198 S N 0.500 116.219 115.700 0.032 0.000 2.570 198 S HA 0.791 5.260 4.470 -0.002 0.000 0.270 198 S C -1.180 173.181 174.600 -0.398 0.000 1.149 198 S CA -0.738 57.364 58.200 -0.165 0.000 0.837 198 S CB 2.023 65.137 63.200 -0.143 0.000 1.124 198 S HN 0.795 nan 8.310 nan 0.000 0.465 199 S N 0.906 116.264 115.700 -0.571 0.000 2.536 199 S HA 0.820 5.289 4.470 -0.002 0.000 0.298 199 S C -1.731 172.421 174.600 -0.746 0.000 1.083 199 S CA -0.495 57.410 58.200 -0.492 0.000 0.995 199 S CB 0.755 63.815 63.200 -0.233 0.000 1.058 199 S HN 0.566 nan 8.310 nan 0.000 0.488 200 Y N 0.061 120.336 120.300 -0.041 0.000 2.553 200 Y HA 0.455 5.004 4.550 -0.002 0.000 0.347 200 Y C 0.404 176.306 175.900 0.003 0.000 1.019 200 Y CA -0.994 57.104 58.100 -0.004 0.000 1.032 200 Y CB 1.446 39.905 38.460 -0.003 0.000 1.284 200 Y HN 0.576 nan 8.280 nan 0.000 0.466 201 S N 1.237 117.060 115.700 0.204 0.000 2.546 201 S HA 0.170 4.639 4.470 -0.002 0.000 0.290 201 S C 1.114 175.809 174.600 0.158 0.000 1.262 201 S CA 0.245 58.529 58.200 0.140 0.000 1.083 201 S CB 0.334 63.610 63.200 0.127 0.000 0.859 201 S HN 0.868 nan 8.310 nan 0.000 0.495 202 A N 5.426 128.311 122.820 0.108 0.000 1.933 202 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 202 A C 2.171 179.838 177.584 0.140 0.000 1.175 202 A CA 1.193 53.302 52.037 0.120 0.000 0.628 202 A CB -0.467 18.566 19.000 0.054 0.000 0.814 202 A HN 0.866 nan 8.150 nan 0.000 0.444 203 E N -0.664 119.588 120.200 0.087 0.000 2.107 203 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 203 E C 2.024 178.654 176.600 0.049 0.000 0.982 203 E CA 0.941 57.373 56.400 0.054 0.000 0.809 203 E CB -0.298 29.423 29.700 0.035 0.000 0.756 203 E HN 0.498 nan 8.360 nan 0.000 0.459 204 M N -0.274 119.376 119.600 0.082 0.000 2.175 204 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 204 M C 2.197 178.523 176.300 0.043 0.000 1.063 204 M CA 0.893 56.235 55.300 0.071 0.000 1.119 204 M CB -1.092 31.579 32.600 0.119 0.000 1.377 204 M HN 0.055 nan 8.290 nan 0.000 0.415 205 F N 1.490 121.412 119.950 -0.047 0.000 2.102 205 F HA -0.220 4.305 4.527 -0.002 0.000 0.298 205 F C 2.472 178.197 175.800 -0.126 0.000 1.105 205 F CA 1.926 59.867 58.000 -0.098 0.000 1.239 205 F CB -0.378 38.580 39.000 -0.071 0.000 0.991 205 F HN 0.100 nan 8.300 nan 0.000 0.474 206 K N 0.128 120.463 120.400 -0.108 0.000 2.063 206 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 206 K C 1.786 178.225 176.600 -0.268 0.000 1.048 206 K CA 2.062 58.227 56.287 -0.204 0.000 0.928 206 K CB -0.340 32.127 32.500 -0.055 0.000 0.713 206 K HN 0.214 nan 8.250 nan 0.000 0.442 207 D N 0.320 120.594 120.400 -0.210 0.000 2.117 207 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 207 D C 1.825 177.848 176.300 -0.462 0.000 0.987 207 D CA 1.433 55.297 54.000 -0.227 0.000 0.829 207 D CB -0.322 40.410 40.800 -0.114 0.000 0.961 207 D HN 0.376 nan 8.370 nan 0.000 0.460 208 A N 0.630 123.071 122.820 -0.632 0.000 1.908 208 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 208 A C 2.545 179.563 177.584 -0.944 0.000 1.181 208 A CA 1.450 52.763 52.037 -1.208 0.000 0.627 208 A CB -0.823 17.714 19.000 -0.772 0.000 0.818 208 A HN 0.155 nan 8.150 nan 0.000 0.445 209 V N 0.183 119.680 119.914 -0.695 0.000 2.343 209 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 209 V C 2.404 178.303 176.094 -0.325 0.000 1.051 209 V CA 2.376 64.367 62.300 -0.514 0.000 1.036 209 V CB -0.738 30.729 31.823 -0.592 0.000 0.654 209 V HN 0.567 nan 8.190 nan 0.000 0.451 210 K N 0.456 120.678 120.400 -0.296 0.000 2.152 210 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 210 K C 2.053 178.574 176.600 -0.132 0.000 1.048 210 K CA 1.443 57.621 56.287 -0.181 0.000 0.933 210 K CB -0.594 31.819 32.500 -0.146 0.000 0.721 210 K HN 0.571 nan 8.250 nan 0.000 0.447 211 G N 0.770 109.446 108.800 -0.208 0.000 2.776 211 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.209 211 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.209 211 G C 1.137 176.183 174.900 0.244 0.000 1.145 211 G CA 0.173 45.306 45.100 0.055 0.000 0.791 211 G HN 0.135 nan 8.290 nan 0.000 0.530 212 L N -0.372 120.905 121.223 0.090 0.000 2.591 212 L HA 0.252 4.591 4.340 -0.002 0.000 0.228 212 L C 1.495 178.475 176.870 0.185 0.000 1.133 212 L CA -0.510 54.461 54.840 0.220 0.000 0.880 212 L CB -0.061 42.033 42.059 0.060 0.000 1.033 212 L HN 0.064 nan 8.230 nan 0.000 0.450 213 R N 0.847 121.357 120.500 0.016 0.000 2.570 213 R HA 0.281 4.620 4.340 -0.002 0.000 0.277 213 R C 1.146 177.252 176.300 -0.323 0.000 1.039 213 R CA 1.210 57.246 56.100 -0.106 0.000 1.065 213 R CB 0.413 30.651 30.300 -0.104 0.000 0.964 213 R HN 0.224 nan 8.270 nan 0.000 0.428 214 G N 3.002 111.623 108.800 -0.299 0.000 2.241 214 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.244 214 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.244 214 G C -0.068 174.549 174.900 -0.472 0.000 0.998 214 G CA 0.042 44.884 45.100 -0.431 0.000 0.621 214 G HN 0.512 nan 8.290 nan 0.000 0.519 215 F N 2.069 121.954 119.950 -0.108 0.000 2.411 215 F HA 0.483 5.009 4.527 -0.002 0.000 0.350 215 F C 1.747 177.504 175.800 -0.072 0.000 1.114 215 F CA -0.024 57.907 58.000 -0.116 0.000 1.135 215 F CB 1.778 40.697 39.000 -0.136 0.000 1.120 215 F HN 0.126 nan 8.300 nan 0.000 0.495 216 S N 2.137 117.901 115.700 0.105 0.000 2.446 216 S HA 0.188 4.657 4.470 -0.002 0.000 0.225 216 S C 1.081 175.714 174.600 0.054 0.000 1.016 216 S CA 0.061 58.295 58.200 0.057 0.000 0.943 216 S CB -0.212 63.006 63.200 0.030 0.000 0.786 216 S HN 0.651 nan 8.310 nan 0.000 0.508 217 A N 3.765 126.618 122.820 0.055 0.000 2.547 217 A HA 0.410 4.729 4.320 -0.002 0.000 0.233 217 A C -1.990 175.605 177.584 0.018 0.000 1.067 217 A CA -0.965 51.082 52.037 0.018 0.000 0.763 217 A CB -0.731 18.256 19.000 -0.022 0.000 1.007 217 A HN 0.390 nan 8.150 nan 0.000 0.506 218 P HA 0.066 nan 4.420 nan 0.000 0.265 218 P C -0.238 177.062 177.300 0.001 0.000 1.187 218 P CA 0.442 63.553 63.100 0.018 0.000 0.766 218 P CB 0.145 31.858 31.700 0.022 0.000 0.820 219 T N 3.468 118.025 114.554 0.005 0.000 2.795 219 T HA 0.468 4.817 4.350 -0.002 0.000 0.282 219 T C 0.176 174.843 174.700 -0.055 0.000 0.980 219 T CA -0.341 61.744 62.100 -0.025 0.000 1.012 219 T CB 0.566 69.423 68.868 -0.019 0.000 0.936 219 T HN 0.365 nan 8.240 nan 0.000 0.457 220 M N 4.359 123.901 119.600 -0.096 0.000 2.238 220 M HA 0.585 5.063 4.480 -0.002 0.000 0.350 220 M C -1.462 174.674 176.300 -0.274 0.000 1.138 220 M CA -0.527 54.674 55.300 -0.166 0.000 1.040 220 M CB 0.645 33.174 32.600 -0.118 0.000 1.639 220 M HN 0.310 nan 8.290 nan 0.000 0.451 221 V N 3.755 123.362 119.914 -0.513 0.000 2.555 221 V HA 0.644 4.763 4.120 -0.002 0.000 0.302 221 V C -0.593 175.202 176.094 -0.498 0.000 1.038 221 V CA -0.558 61.388 62.300 -0.589 0.000 0.887 221 V CB 1.962 33.209 31.823 -0.960 0.000 0.991 221 V HN 0.962 nan 8.190 nan 0.000 0.434 222 S N 4.306 119.873 115.700 -0.221 0.000 2.541 222 S HA 0.924 5.393 4.470 -0.002 0.000 0.280 222 S C -0.881 173.793 174.600 0.123 0.000 1.112 222 S CA -0.596 57.551 58.200 -0.089 0.000 0.925 222 S CB 1.895 65.020 63.200 -0.125 0.000 1.067 222 S HN 0.774 nan 8.310 nan 0.000 0.479 223 F N -0.927 119.054 119.950 0.052 0.000 2.745 223 F HA 0.975 5.501 4.527 -0.002 0.000 0.316 223 F C -0.186 175.704 175.800 0.150 0.000 1.155 223 F CA -0.815 57.271 58.000 0.143 0.000 0.937 223 F CB 0.867 39.993 39.000 0.211 0.000 1.361 223 F HN 0.808 nan 8.300 nan 0.000 0.472 224 G N -0.032 108.900 108.800 0.221 0.000 2.727 224 G HA2 0.463 4.422 3.960 -0.002 0.000 0.289 224 G HA3 0.463 4.422 3.960 -0.002 0.000 0.289 224 G C -1.977 173.062 174.900 0.232 0.000 1.418 224 G CA -0.976 44.174 45.100 0.084 0.000 0.818 224 G HN 0.873 nan 8.290 nan 0.000 0.486 225 E N 0.939 121.221 120.200 0.136 0.000 2.292 225 E HA 0.168 4.517 4.350 -0.002 0.000 0.265 225 E C 0.288 176.953 176.600 0.108 0.000 1.093 225 E CA 0.077 56.555 56.400 0.130 0.000 0.922 225 E CB -0.236 29.511 29.700 0.078 0.000 1.001 225 E HN 0.381 nan 8.360 nan 0.000 0.444 226 N N 3.032 121.790 118.700 0.096 0.000 2.727 226 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 226 N C -1.211 174.349 175.510 0.084 0.000 1.048 226 N CA 0.969 54.045 53.050 0.044 0.000 0.714 226 N CB -1.165 37.334 38.487 0.020 0.000 0.959 226 N HN 0.459 nan 8.380 nan 0.000 0.544 227 L N -0.747 120.577 121.223 0.167 0.000 2.309 227 L HA 0.609 4.948 4.340 -0.002 0.000 0.261 227 L C -1.995 175.081 176.870 0.344 0.000 1.021 227 L CA -2.128 52.836 54.840 0.207 0.000 0.823 227 L CB 1.730 43.906 42.059 0.194 0.000 1.366 227 L HN -0.238 nan 8.230 nan 0.000 0.423 228 P HA -0.003 nan 4.420 nan 0.000 0.266 228 P C -0.889 176.726 177.300 0.526 0.000 1.193 228 P CA 0.107 63.500 63.100 0.489 0.000 0.770 228 P CB 0.421 32.394 31.700 0.456 0.000 0.836 229 M N 2.832 122.649 119.600 0.361 0.000 2.233 229 M HA 0.269 4.748 4.480 -0.002 0.000 0.355 229 M C -0.201 176.103 176.300 0.007 0.000 1.191 229 M CA -0.242 55.104 55.300 0.077 0.000 1.101 229 M CB 0.692 33.027 32.600 -0.440 0.000 1.592 229 M HN 0.112 nan 8.290 nan 0.000 0.461 230 K N 5.930 126.205 120.400 -0.209 0.000 2.244 230 K HA 0.609 4.928 4.320 -0.002 0.000 0.260 230 K C -1.826 174.544 176.600 -0.382 0.000 0.951 230 K CA -0.565 55.335 56.287 -0.645 0.000 0.826 230 K CB 1.189 33.047 32.500 -1.069 0.000 1.108 230 K HN 0.820 nan 8.250 nan 0.000 0.433 231 I N 3.138 123.516 120.570 -0.321 0.000 2.447 231 I HA 0.233 4.402 4.170 -0.002 0.000 0.287 231 I C -1.166 174.869 176.117 -0.136 0.000 1.023 231 I CA -0.813 60.382 61.300 -0.175 0.000 1.083 231 I CB 1.962 39.915 38.000 -0.078 0.000 1.245 231 I HN 0.617 nan 8.210 nan 0.000 0.434 232 D N 5.901 126.223 120.400 -0.131 0.000 2.863 232 D HA 0.517 5.156 4.640 -0.002 0.000 0.245 232 D C -1.725 174.543 176.300 -0.053 0.000 1.211 232 D CA -0.307 53.639 54.000 -0.089 0.000 0.888 232 D CB 2.721 43.449 40.800 -0.121 0.000 1.483 232 D HN 0.247 nan 8.370 nan 0.000 0.533 233 V N 3.313 123.177 119.914 -0.082 0.000 2.638 233 V HA 0.481 4.600 4.120 -0.002 0.000 0.306 233 V C -1.001 174.902 176.094 -0.319 0.000 1.052 233 V CA -0.685 61.509 62.300 -0.177 0.000 0.885 233 V CB 1.879 33.572 31.823 -0.215 0.000 0.999 233 V HN 0.621 nan 8.190 nan 0.000 0.424 234 E N 4.900 124.895 120.200 -0.343 0.000 2.174 234 E HA 0.703 5.052 4.350 -0.002 0.000 0.282 234 E C -0.053 176.353 176.600 -0.323 0.000 0.992 234 E CA -0.450 55.617 56.400 -0.554 0.000 0.803 234 E CB 1.693 31.035 29.700 -0.596 0.000 1.090 234 E HN 0.997 nan 8.360 nan 0.000 0.396 235 A N 3.528 126.198 122.820 -0.249 0.000 2.407 235 A HA 0.099 4.417 4.320 -0.002 0.000 0.248 235 A C 1.306 178.906 177.584 0.026 0.000 1.082 235 A CA -0.431 51.586 52.037 -0.032 0.000 0.785 235 A CB 0.772 19.845 19.000 0.121 0.000 1.020 235 A HN 0.648 nan 8.150 nan 0.000 0.489 236 V N 2.099 122.056 119.914 0.073 0.000 2.380 236 V HA -0.266 3.853 4.120 -0.002 0.000 0.251 236 V C 2.446 178.580 176.094 0.067 0.000 1.063 236 V CA 2.809 65.142 62.300 0.056 0.000 1.055 236 V CB -0.895 30.962 31.823 0.056 0.000 0.657 236 V HN 1.071 nan 8.190 nan 0.000 0.455 237 S N -1.025 114.741 115.700 0.109 0.000 2.575 237 S HA 0.482 4.951 4.470 -0.002 0.000 0.215 237 S C 0.859 175.533 174.600 0.123 0.000 0.966 237 S CA 0.376 58.648 58.200 0.120 0.000 0.911 237 S CB 0.419 63.718 63.200 0.164 0.000 0.780 237 S HN 1.339 nan 8.310 nan 0.000 0.514 238 G N -0.553 108.314 108.800 0.112 0.000 2.539 238 G HA2 0.468 4.427 3.960 -0.002 0.000 0.686 238 G HA3 0.468 4.427 3.960 -0.002 0.000 0.686 238 G C 0.016 175.000 174.900 0.141 0.000 1.258 238 G CA -0.524 44.626 45.100 0.084 0.000 0.846 238 G HN 1.825 nan 8.290 nan 0.000 0.647 239 G N 0.433 109.277 108.800 0.074 0.000 2.733 239 G HA2 0.290 4.249 3.960 -0.002 0.000 0.686 239 G HA3 0.290 4.249 3.960 -0.002 0.000 0.686 239 G C -0.499 174.446 174.900 0.075 0.000 1.373 239 G CA 0.238 45.398 45.100 0.099 0.000 0.838 239 G HN 1.611 nan 8.290 nan 0.000 0.588 240 H N -0.228 118.875 119.070 0.054 0.000 2.569 240 H HA 0.640 5.195 4.556 -0.001 0.000 0.357 240 H C -0.153 175.223 175.328 0.080 0.000 1.153 240 H CA -0.753 55.311 56.048 0.025 0.000 1.193 240 H CB 1.913 31.642 29.762 -0.055 0.000 1.602 240 H HN 0.494 nan 8.280 nan 0.000 0.523 241 M N 3.105 122.742 119.600 0.061 0.000 2.149 241 M HA 0.399 4.878 4.480 -0.002 0.000 0.342 241 M C -1.299 174.940 176.300 -0.102 0.000 1.068 241 M CA -0.331 54.957 55.300 -0.019 0.000 0.991 241 M CB 0.123 32.615 32.600 -0.180 0.000 1.596 241 M HN 0.419 nan 8.290 nan 0.000 0.439 242 I N 4.555 125.000 120.570 -0.209 0.000 2.545 242 I HA 0.484 4.653 4.170 -0.002 0.000 0.292 242 I C -1.381 174.487 176.117 -0.414 0.000 1.040 242 I CA -0.539 60.622 61.300 -0.232 0.000 1.068 242 I CB 1.922 39.800 38.000 -0.203 0.000 1.251 242 I HN 0.500 nan 8.210 nan 0.000 0.424 243 F N 3.247 123.095 119.950 -0.170 0.000 2.532 243 F HA 0.490 5.016 4.527 -0.002 0.000 0.321 243 F C -0.797 174.885 175.800 -0.198 0.000 1.089 243 F CA -0.501 57.448 58.000 -0.084 0.000 0.926 243 F CB 1.646 40.612 39.000 -0.057 0.000 1.168 243 F HN 0.306 nan 8.300 nan 0.000 0.459 244 W N 4.131 125.532 121.300 0.169 0.000 2.666 244 W HA 0.772 5.432 4.660 0.000 0.000 0.334 244 W C -1.040 175.559 176.519 0.135 0.000 1.051 244 W CA -0.517 56.897 57.345 0.114 0.000 1.224 244 W CB 1.597 31.100 29.460 0.072 0.000 1.405 244 W HN 0.137 nan 8.180 nan 0.000 0.513 245 I N 3.399 124.188 120.570 0.364 0.000 2.447 245 I HA 0.486 4.655 4.170 -0.002 0.000 0.287 245 I C 0.207 176.550 176.117 0.377 0.000 1.023 245 I CA -1.192 60.278 61.300 0.282 0.000 1.083 245 I CB 1.276 39.352 38.000 0.127 0.000 1.245 245 I HN 0.453 nan 8.210 nan 0.000 0.434 246 A N 8.517 131.530 122.820 0.322 0.000 2.407 246 A HA 0.602 4.921 4.320 -0.002 0.000 0.248 246 A C -2.323 175.456 177.584 0.326 0.000 1.082 246 A CA -0.979 51.226 52.037 0.280 0.000 0.785 246 A CB -0.252 18.847 19.000 0.165 0.000 1.020 246 A HN 0.473 nan 8.150 nan 0.000 0.489 247 P HA 0.253 nan 4.420 nan 0.000 0.276 247 P C -0.890 176.370 177.300 -0.066 0.000 1.252 247 P CA -0.517 62.538 63.100 -0.075 0.000 0.802 247 P CB 0.644 32.287 31.700 -0.095 0.000 1.035 248 R N 1.359 121.762 120.500 -0.162 0.000 2.265 248 R HA 0.444 4.783 4.340 -0.002 0.000 0.314 248 R C 0.287 176.536 176.300 -0.085 0.000 1.053 248 R CA -0.505 55.541 56.100 -0.089 0.000 0.931 248 R CB 0.062 30.307 30.300 -0.092 0.000 1.024 248 R HN 0.545 nan 8.270 nan 0.000 0.457 249 L N 0.000 121.197 121.223 -0.044 0.000 2.949 249 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 249 L CA 0.000 54.820 54.840 -0.034 0.000 0.813 249 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502