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 3h4j_1_A DATA FIRST_RESID 28 DATA SEQUENCE KRHIGPYIIR ETLGEGSFGK VKLATHYKTQ QKVALKFISR QLLKKSDMHM DATA SEQUENCE RVEREISYLK LLRHPHIIKL YDVITTPTDI VMVIEYAGGE LFDYIVEKKR DATA SEQUENCE MTEDEGRRFF QQIICAIEYC HRHKIVHRDL KPENLLLDDN LNVKIADFGL DATA SEQUENCE SNIMTDGNFL KTSCGSPNYA APEVINGKLY AGPEVDVWSC GIVLYVMLVG DATA SEQUENCE RLPFDDEFIX XXXXXXXXXX YVMPDFLSPG AQSLIRRMIV ADPMQRITIQ DATA SEQUENCE EIRRDPWFNV NLPDYLRPME EVQGSYADSR IVSKLGEAMG FSEDYIVEAL DATA SEQUENCE RSDENNEVKE AYNLLHENQV IQEKLEH 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.640 176.600 0.067 0.000 0.988 28 K CA 0.000 56.314 56.287 0.045 0.000 0.838 28 K CB 0.000 32.539 32.500 0.065 0.000 1.064 29 R N 0.662 121.226 120.500 0.107 0.000 2.320 29 R HA 0.096 4.435 4.340 -0.002 0.000 0.211 29 R C 0.098 176.529 176.300 0.218 0.000 0.931 29 R CA 0.231 56.406 56.100 0.126 0.000 1.071 29 R CB -0.179 30.177 30.300 0.095 0.000 1.025 29 R HN 0.470 nan 8.270 nan 0.000 0.495 30 H N -0.447 118.672 119.070 0.081 0.000 3.060 30 H HA 0.255 4.810 4.556 -0.002 0.000 0.330 30 H C -1.580 173.817 175.328 0.116 0.000 1.305 30 H CA -1.312 54.797 56.048 0.102 0.000 1.209 30 H CB 0.828 30.632 29.762 0.070 0.000 1.913 30 H HN 0.058 nan 8.280 nan 0.000 0.534 31 I N 0.245 120.688 120.570 -0.212 0.000 2.571 31 I HA 0.610 4.779 4.170 -0.002 0.000 0.286 31 I C 0.480 176.585 176.117 -0.021 0.000 1.134 31 I CA 0.200 61.343 61.300 -0.261 0.000 1.052 31 I CB 1.542 39.490 38.000 -0.086 0.000 1.237 31 I HN 1.086 nan 8.210 nan 0.000 0.435 32 G N 7.140 115.915 108.800 -0.042 0.000 2.575 32 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.267 32 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.267 32 G C -2.004 173.020 174.900 0.207 0.000 1.264 32 G CA 0.164 45.342 45.100 0.131 0.000 0.935 32 G HN 0.564 nan 8.290 nan 0.000 0.568 33 P HA 0.044 nan 4.420 nan 0.000 0.221 33 P C 0.177 177.174 177.300 -0.505 0.000 1.145 33 P CA 1.265 64.054 63.100 -0.518 0.000 0.795 33 P CB -0.091 30.608 31.700 -1.669 0.000 0.775 34 Y N -0.348 119.921 120.300 -0.052 0.000 2.327 34 Y HA 0.335 4.884 4.550 -0.002 0.000 0.336 34 Y C 0.865 176.843 175.900 0.130 0.000 1.035 34 Y CA -1.229 56.883 58.100 0.021 0.000 1.165 34 Y CB 0.326 38.783 38.460 -0.006 0.000 1.181 34 Y HN -0.147 nan 8.280 nan 0.000 0.494 35 I N 4.859 125.577 120.570 0.247 0.000 2.392 35 I HA 0.417 4.586 4.170 -0.002 0.000 0.295 35 I C -0.574 175.651 176.117 0.179 0.000 0.985 35 I CA -0.858 60.569 61.300 0.212 0.000 1.221 35 I CB 0.777 38.863 38.000 0.143 0.000 1.366 35 I HN 0.569 nan 8.210 nan 0.000 0.467 36 I N 7.355 128.023 120.570 0.163 0.000 2.556 36 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 36 I C 0.760 176.929 176.117 0.087 0.000 1.114 36 I CA 0.243 61.621 61.300 0.129 0.000 1.418 36 I CB 0.583 38.657 38.000 0.122 0.000 1.394 36 I HN 0.601 nan 8.210 nan 0.000 0.552 37 R N 3.748 124.288 120.500 0.067 0.000 2.600 37 R HA 0.343 4.681 4.340 -0.002 0.000 0.392 37 R C -0.787 175.531 176.300 0.030 0.000 1.032 37 R CA -0.008 56.118 56.100 0.043 0.000 1.139 37 R CB 0.445 30.765 30.300 0.032 0.000 1.400 37 R HN 0.750 nan 8.270 nan 0.000 0.566 38 E N -1.150 119.071 120.200 0.035 0.000 2.790 38 E HA -0.013 4.336 4.350 -0.002 0.000 0.298 38 E C -1.778 174.842 176.600 0.034 0.000 1.166 38 E CA -0.216 56.203 56.400 0.030 0.000 0.924 38 E CB 0.914 30.633 29.700 0.030 0.000 1.144 38 E HN -0.012 nan 8.360 nan 0.000 0.455 39 T N 4.371 118.937 114.554 0.020 0.000 2.743 39 T HA 0.362 4.711 4.350 -0.002 0.000 0.292 39 T C 1.076 175.790 174.700 0.024 0.000 0.972 39 T CA -0.326 61.780 62.100 0.009 0.000 0.967 39 T CB 0.508 69.362 68.868 -0.023 0.000 0.926 39 T HN 0.435 nan 8.240 nan 0.000 0.459 40 L N 3.773 125.021 121.223 0.042 0.000 2.179 40 L HA 0.318 4.656 4.340 -0.002 0.000 0.208 40 L C 1.515 178.405 176.870 0.033 0.000 1.096 40 L CA 0.691 55.563 54.840 0.054 0.000 0.779 40 L CB -0.459 41.653 42.059 0.087 0.000 0.922 40 L HN 0.878 nan 8.230 nan 0.000 0.443 41 G N -0.480 108.327 108.800 0.011 0.000 2.278 41 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.265 41 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.265 41 G C -1.402 173.479 174.900 -0.032 0.000 1.329 41 G CA -0.801 44.293 45.100 -0.009 0.000 1.017 41 G HN -0.046 nan 8.290 nan 0.000 0.472 42 E N 0.237 120.401 120.200 -0.060 0.000 2.171 42 E HA 0.602 4.951 4.350 -0.002 0.000 0.271 42 E C 0.259 176.725 176.600 -0.222 0.000 0.916 42 E CA -0.027 56.309 56.400 -0.106 0.000 0.774 42 E CB 1.864 31.505 29.700 -0.099 0.000 1.128 42 E HN 0.964 nan 8.360 nan 0.000 0.403 43 G N 0.458 109.082 108.800 -0.293 0.000 3.222 43 G HA2 0.275 4.233 3.960 -0.002 0.000 0.263 43 G HA3 0.275 4.233 3.960 -0.002 0.000 0.263 43 G C 0.832 175.343 174.900 -0.649 0.000 1.312 43 G CA 0.123 44.851 45.100 -0.619 0.000 0.934 43 G HN 0.469 nan 8.290 nan 0.000 0.577 44 S N -0.308 114.993 115.700 -0.665 0.000 2.412 44 S HA -0.342 4.127 4.470 -0.002 0.000 0.311 44 S C 1.428 176.033 174.600 0.008 0.000 1.182 44 S CA 2.661 60.777 58.200 -0.141 0.000 1.365 44 S CB -0.778 62.599 63.200 0.295 0.000 1.295 44 S HN 0.509 nan 8.310 nan 0.000 0.463 45 F N 2.895 122.780 119.950 -0.109 0.000 2.647 45 F HA 0.637 5.163 4.527 -0.001 0.000 0.300 45 F C 1.419 177.194 175.800 -0.041 0.000 1.106 45 F CA 0.102 58.072 58.000 -0.050 0.000 1.313 45 F CB 0.788 39.782 39.000 -0.010 0.000 1.007 45 F HN 0.861 nan 8.300 nan 0.000 0.536 46 G N -0.086 108.759 108.800 0.074 0.000 2.320 46 G HA2 0.006 3.965 3.960 -0.002 0.000 0.274 46 G HA3 0.006 3.965 3.960 -0.002 0.000 0.274 46 G C -1.138 173.788 174.900 0.043 0.000 1.324 46 G CA -1.346 43.785 45.100 0.052 0.000 0.957 46 G HN -0.061 nan 8.290 nan 0.000 0.481 47 K N -0.209 120.222 120.400 0.053 0.000 2.484 47 K HA 0.386 4.704 4.320 -0.002 0.000 0.280 47 K C -0.311 176.391 176.600 0.171 0.000 1.013 47 K CA 0.018 56.319 56.287 0.023 0.000 1.029 47 K CB 1.277 33.688 32.500 -0.148 0.000 0.902 47 K HN 0.329 nan 8.250 nan 0.000 0.481 48 V N 4.309 124.286 119.914 0.105 0.000 2.448 48 V HA 0.248 4.367 4.120 -0.002 0.000 0.295 48 V C -0.260 175.921 176.094 0.144 0.000 1.025 48 V CA -0.720 61.673 62.300 0.154 0.000 0.859 48 V CB 1.429 33.303 31.823 0.085 0.000 0.988 48 V HN 0.674 nan 8.190 nan 0.000 0.431 49 K N 3.763 124.298 120.400 0.225 0.000 2.318 49 K HA 0.631 4.949 4.320 -0.002 0.000 0.249 49 K C -1.368 175.312 176.600 0.133 0.000 0.942 49 K CA -0.989 55.404 56.287 0.176 0.000 0.808 49 K CB 2.442 35.093 32.500 0.252 0.000 1.189 49 K HN 0.346 nan 8.250 nan 0.000 0.428 50 L N 2.179 123.452 121.223 0.082 0.000 2.305 50 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 50 L C -0.672 176.219 176.870 0.036 0.000 1.085 50 L CA 0.453 55.304 54.840 0.019 0.000 0.813 50 L CB 1.048 43.097 42.059 -0.015 0.000 1.157 50 L HN 0.867 nan 8.230 nan 0.000 0.436 51 A N 2.523 125.358 122.820 0.025 0.000 2.588 51 A HA 0.835 5.154 4.320 -0.002 0.000 0.290 51 A C -0.919 176.740 177.584 0.124 0.000 1.136 51 A CA -0.393 51.702 52.037 0.097 0.000 0.681 51 A CB 1.847 20.937 19.000 0.151 0.000 1.282 51 A HN 0.532 nan 8.150 nan 0.000 0.421 52 T N -0.657 114.010 114.554 0.188 0.000 2.982 52 T HA 0.449 4.798 4.350 -0.002 0.000 0.321 52 T C -1.142 173.646 174.700 0.147 0.000 1.229 52 T CA -0.459 61.753 62.100 0.186 0.000 1.044 52 T CB 0.735 69.659 68.868 0.092 0.000 1.184 52 T HN 0.808 nan 8.240 nan 0.000 0.477 53 H N 2.811 121.837 119.070 -0.072 0.000 2.929 53 H HA 0.073 4.628 4.556 -0.002 0.000 0.358 53 H C 0.787 176.000 175.328 -0.193 0.000 1.111 53 H CA 1.118 56.930 56.048 -0.392 0.000 1.409 53 H CB 0.542 30.011 29.762 -0.490 0.000 1.373 53 H HN 0.878 nan 8.280 nan 0.000 0.610 54 Y N 2.611 122.947 120.300 0.059 0.000 2.448 54 Y HA 0.070 4.618 4.550 -0.002 0.000 0.289 54 Y C 1.940 177.901 175.900 0.102 0.000 1.114 54 Y CA 0.595 58.731 58.100 0.059 0.000 1.235 54 Y CB 0.093 38.540 38.460 -0.021 0.000 1.045 54 Y HN 0.356 nan 8.280 nan 0.000 0.554 55 K N 0.868 121.165 120.400 -0.172 0.000 2.190 55 K HA 0.011 4.330 4.320 -0.002 0.000 0.202 55 K C 2.046 178.503 176.600 -0.240 0.000 1.045 55 K CA 1.827 58.008 56.287 -0.178 0.000 0.976 55 K CB -0.649 31.643 32.500 -0.346 0.000 0.849 55 K HN 0.167 nan 8.250 nan 0.000 0.468 56 T N -0.431 113.837 114.554 -0.477 0.000 3.081 56 T HA 0.068 4.417 4.350 -0.002 0.000 0.250 56 T C -0.331 174.267 174.700 -0.170 0.000 1.100 56 T CA 0.128 62.008 62.100 -0.366 0.000 1.038 56 T CB -0.221 68.325 68.868 -0.537 0.000 0.962 56 T HN 0.356 nan 8.240 nan 0.000 0.516 57 Q N 1.650 121.404 119.800 -0.078 0.000 2.423 57 Q HA -0.170 4.169 4.340 -0.002 0.000 0.332 57 Q C -0.154 175.847 176.000 0.002 0.000 1.355 57 Q CA 0.569 56.370 55.803 -0.002 0.000 0.947 57 Q CB -1.398 27.341 28.738 0.002 0.000 1.189 57 Q HN 0.704 nan 8.270 nan 0.000 0.418 58 Q N 0.697 120.508 119.800 0.018 0.000 2.230 58 Q HA 0.271 4.609 4.340 -0.002 0.000 0.253 58 Q C -0.699 175.360 176.000 0.099 0.000 0.919 58 Q CA -0.761 55.068 55.803 0.044 0.000 0.908 58 Q CB 0.928 29.677 28.738 0.018 0.000 1.245 58 Q HN 0.168 nan 8.270 nan 0.000 0.437 59 K N 2.165 122.612 120.400 0.079 0.000 2.383 59 K HA 0.285 4.604 4.320 -0.002 0.000 0.286 59 K C -0.848 175.809 176.600 0.095 0.000 1.051 59 K CA -0.151 56.144 56.287 0.012 0.000 0.974 59 K CB 1.187 33.658 32.500 -0.049 0.000 0.968 59 K HN 0.328 nan 8.250 nan 0.000 0.475 60 V N 1.501 121.444 119.914 0.050 0.000 3.049 60 V HA 0.600 4.719 4.120 -0.002 0.000 0.309 60 V C -1.452 174.661 176.094 0.032 0.000 1.148 60 V CA -0.747 61.631 62.300 0.130 0.000 0.990 60 V CB 2.234 34.184 31.823 0.211 0.000 1.039 60 V HN 0.887 nan 8.190 nan 0.000 0.430 61 A N 5.347 128.217 122.820 0.083 0.000 2.330 61 A HA 0.899 5.218 4.320 -0.002 0.000 0.327 61 A C -1.240 176.334 177.584 -0.017 0.000 1.155 61 A CA -0.540 51.547 52.037 0.083 0.000 0.803 61 A CB 0.966 20.086 19.000 0.200 0.000 1.208 61 A HN 0.762 nan 8.150 nan 0.000 0.477 62 L N 2.032 123.250 121.223 -0.008 0.000 2.313 62 L HA 0.523 4.862 4.340 -0.002 0.000 0.283 62 L C 0.077 176.919 176.870 -0.047 0.000 1.013 62 L CA -0.520 54.239 54.840 -0.135 0.000 0.816 62 L CB 1.881 43.833 42.059 -0.178 0.000 1.236 62 L HN 0.807 nan 8.230 nan 0.000 0.419 63 K N 3.292 123.591 120.400 -0.168 0.000 2.307 63 K HA 0.467 4.786 4.320 -0.002 0.000 0.263 63 K C -1.419 175.111 176.600 -0.117 0.000 0.973 63 K CA -0.494 55.782 56.287 -0.017 0.000 0.846 63 K CB 0.905 33.386 32.500 -0.032 0.000 1.100 63 K HN 0.247 nan 8.250 nan 0.000 0.438 64 F N 5.928 125.866 119.950 -0.019 0.000 2.334 64 F HA 0.360 4.887 4.527 -0.001 0.000 0.365 64 F C 0.062 175.868 175.800 0.011 0.000 1.124 64 F CA -0.698 57.294 58.000 -0.013 0.000 1.166 64 F CB 0.408 39.399 39.000 -0.015 0.000 1.355 64 F HN 0.288 nan 8.300 nan 0.000 0.532 65 I N 2.227 122.872 120.570 0.125 0.000 2.312 65 I HA 0.103 4.272 4.170 -0.002 0.000 0.291 65 I C 0.693 176.871 176.117 0.102 0.000 1.031 65 I CA -0.383 60.996 61.300 0.132 0.000 1.293 65 I CB 0.966 39.023 38.000 0.095 0.000 1.403 65 I HN 0.473 nan 8.210 nan 0.000 0.484 66 S N 6.400 122.158 115.700 0.097 0.000 2.533 66 S HA 0.144 4.612 4.470 -0.002 0.000 0.282 66 S C 1.468 176.083 174.600 0.025 0.000 1.304 66 S CA -0.298 57.938 58.200 0.059 0.000 1.063 66 S CB 0.541 63.767 63.200 0.042 0.000 0.881 66 S HN 0.579 nan 8.310 nan 0.000 0.493 67 R N 3.289 123.794 120.500 0.007 0.000 2.075 67 R HA -0.103 4.236 4.340 -0.002 0.000 0.232 67 R C 2.313 178.589 176.300 -0.041 0.000 1.126 67 R CA 1.683 57.766 56.100 -0.028 0.000 0.963 67 R CB -0.415 29.872 30.300 -0.022 0.000 0.858 67 R HN 0.772 nan 8.270 nan 0.000 0.435 68 Q N 0.693 120.481 119.800 -0.020 0.000 1.956 68 Q HA -0.177 4.162 4.340 -0.002 0.000 0.208 68 Q C 2.375 178.361 176.000 -0.024 0.000 0.998 68 Q CA 1.710 57.502 55.803 -0.019 0.000 0.855 68 Q CB -0.344 28.389 28.738 -0.008 0.000 0.928 68 Q HN 0.295 nan 8.270 nan 0.000 0.418 69 L N 0.468 121.683 121.223 -0.013 0.000 1.997 69 L HA -0.276 4.063 4.340 -0.002 0.000 0.216 69 L C 2.556 179.415 176.870 -0.018 0.000 1.074 69 L CA 1.230 56.064 54.840 -0.009 0.000 0.763 69 L CB -0.799 41.260 42.059 -0.001 0.000 0.890 69 L HN 0.335 nan 8.230 nan 0.000 0.434 70 L N -0.164 121.039 121.223 -0.034 0.000 2.081 70 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 70 L C 2.780 179.528 176.870 -0.203 0.000 1.080 70 L CA 1.672 56.459 54.840 -0.088 0.000 0.754 70 L CB -0.290 41.693 42.059 -0.128 0.000 0.893 70 L HN 0.335 nan 8.230 nan 0.000 0.433 71 K N -0.346 119.949 120.400 -0.175 0.000 2.103 71 K HA -0.156 4.163 4.320 -0.002 0.000 0.204 71 K C 1.977 178.568 176.600 -0.015 0.000 1.052 71 K CA 1.065 57.266 56.287 -0.143 0.000 0.945 71 K CB 0.018 32.468 32.500 -0.083 0.000 0.722 71 K HN 0.284 nan 8.250 nan 0.000 0.443 72 K N 0.201 120.598 120.400 -0.004 0.000 2.366 72 K HA 0.002 4.320 4.320 -0.002 0.000 0.198 72 K C 2.125 178.751 176.600 0.044 0.000 1.044 72 K CA 0.573 56.873 56.287 0.021 0.000 0.973 72 K CB 0.168 32.674 32.500 0.010 0.000 0.767 72 K HN -0.045 nan 8.250 nan 0.000 0.475 73 S N 0.760 116.494 115.700 0.056 0.000 2.406 73 S HA -0.100 4.368 4.470 -0.002 0.000 0.224 73 S C 0.111 174.789 174.600 0.131 0.000 1.030 73 S CA 0.656 58.903 58.200 0.078 0.000 0.958 73 S CB -0.118 63.126 63.200 0.073 0.000 0.811 73 S HN 0.224 nan 8.310 nan 0.000 0.489 74 D N -0.068 120.484 120.400 0.254 0.000 2.903 74 D HA -0.194 4.444 4.640 -0.002 0.000 0.228 74 D C -0.199 176.178 176.300 0.128 0.000 1.178 74 D CA 0.826 55.013 54.000 0.312 0.000 0.740 74 D CB -0.936 39.974 40.800 0.183 0.000 1.077 74 D HN 0.377 nan 8.370 nan 0.000 0.419 75 M N -0.210 119.477 119.600 0.146 0.000 2.972 75 M HA 0.102 4.581 4.480 -0.002 0.000 0.323 75 M C 0.988 177.381 176.300 0.155 0.000 1.213 75 M CA -0.069 55.286 55.300 0.093 0.000 0.935 75 M CB 0.541 33.185 32.600 0.074 0.000 1.289 75 M HN 0.175 nan 8.290 nan 0.000 0.525 76 H N -1.796 117.319 119.070 0.075 0.000 2.785 76 H HA 0.253 4.808 4.556 -0.002 0.000 0.268 76 H C 0.887 176.260 175.328 0.073 0.000 1.153 76 H CA -0.082 56.022 56.048 0.094 0.000 1.111 76 H CB 0.308 30.124 29.762 0.090 0.000 1.633 76 H HN 0.256 nan 8.280 nan 0.000 0.576 77 M N 0.861 120.319 119.600 -0.237 0.000 2.686 77 M HA 0.098 4.577 4.480 -0.002 0.000 0.246 77 M C 1.256 177.523 176.300 -0.055 0.000 1.096 77 M CA 0.641 55.815 55.300 -0.210 0.000 1.076 77 M CB -0.410 32.109 32.600 -0.134 0.000 1.504 77 M HN 0.396 nan 8.290 nan 0.000 0.524 78 R N -1.617 118.895 120.500 0.019 0.000 2.350 78 R HA 0.149 4.488 4.340 -0.002 0.000 0.199 78 R C 2.071 178.436 176.300 0.108 0.000 0.876 78 R CA 0.223 56.368 56.100 0.075 0.000 1.062 78 R CB 0.377 30.736 30.300 0.098 0.000 1.263 78 R HN 0.104 nan 8.270 nan 0.000 0.641 79 V N 1.912 121.916 119.914 0.151 0.000 2.307 79 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 79 V C 2.377 178.551 176.094 0.134 0.000 1.045 79 V CA 1.783 64.187 62.300 0.173 0.000 1.024 79 V CB -0.342 31.656 31.823 0.292 0.000 0.651 79 V HN 0.303 nan 8.190 nan 0.000 0.449 80 E N 1.216 121.517 120.200 0.168 0.000 2.160 80 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 80 E C 2.334 178.980 176.600 0.078 0.000 0.991 80 E CA 1.990 58.478 56.400 0.147 0.000 0.810 80 E CB 0.022 29.794 29.700 0.119 0.000 0.742 80 E HN 0.781 nan 8.360 nan 0.000 0.466 81 R N -0.411 120.132 120.500 0.071 0.000 2.254 81 R HA 0.174 4.512 4.340 -0.002 0.000 0.193 81 R C 1.944 178.318 176.300 0.124 0.000 0.929 81 R CA 0.463 56.613 56.100 0.084 0.000 1.038 81 R CB -0.302 30.046 30.300 0.081 0.000 1.009 81 R HN -0.062 nan 8.270 nan 0.000 0.512 82 E N 1.229 121.500 120.200 0.119 0.000 2.472 82 E HA -0.086 4.263 4.350 -0.002 0.000 0.200 82 E C 1.259 177.919 176.600 0.100 0.000 1.046 82 E CA 0.850 57.331 56.400 0.134 0.000 0.871 82 E CB 0.053 29.811 29.700 0.096 0.000 0.806 82 E HN 0.609 nan 8.360 nan 0.000 0.533 83 I N -1.918 118.693 120.570 0.068 0.000 2.584 83 I HA -0.073 4.096 4.170 -0.002 0.000 0.255 83 I C 2.064 178.227 176.117 0.077 0.000 1.145 83 I CA 0.666 61.989 61.300 0.037 0.000 1.462 83 I CB -0.173 37.827 38.000 0.001 0.000 1.102 83 I HN -0.079 nan 8.210 nan 0.000 0.433 84 S N -0.497 115.267 115.700 0.106 0.000 2.436 84 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 84 S C 1.991 176.702 174.600 0.184 0.000 1.014 84 S CA 0.491 58.763 58.200 0.119 0.000 0.950 84 S CB -1.191 62.071 63.200 0.104 0.000 0.784 84 S HN 0.612 nan 8.310 nan 0.000 0.504 85 Y N 1.160 121.498 120.300 0.063 0.000 2.553 85 Y HA 0.288 4.837 4.550 -0.002 0.000 0.303 85 Y C 1.473 177.408 175.900 0.058 0.000 1.194 85 Y CA -0.107 58.033 58.100 0.066 0.000 1.305 85 Y CB 0.054 38.556 38.460 0.070 0.000 1.045 85 Y HN 0.256 nan 8.280 nan 0.000 0.514 86 L N -1.009 120.349 121.223 0.225 0.000 2.586 86 L HA -0.010 4.329 4.340 -0.002 0.000 0.204 86 L C 1.895 178.820 176.870 0.093 0.000 1.053 86 L CA 0.204 55.116 54.840 0.121 0.000 0.856 86 L CB -0.019 42.078 42.059 0.064 0.000 1.192 86 L HN -0.034 nan 8.230 nan 0.000 0.484 87 K N 1.039 121.492 120.400 0.088 0.000 2.362 87 K HA -0.158 4.161 4.320 -0.002 0.000 0.202 87 K C 1.698 178.347 176.600 0.082 0.000 1.045 87 K CA 1.265 57.595 56.287 0.072 0.000 0.936 87 K CB -0.079 32.463 32.500 0.069 0.000 0.747 87 K HN 0.427 nan 8.250 nan 0.000 0.467 88 L N -1.807 119.481 121.223 0.107 0.000 2.585 88 L HA 0.234 4.573 4.340 -0.002 0.000 0.226 88 L C 0.330 177.260 176.870 0.100 0.000 1.113 88 L CA 0.036 54.937 54.840 0.101 0.000 0.876 88 L CB -0.021 42.105 42.059 0.112 0.000 1.072 88 L HN -0.071 nan 8.230 nan 0.000 0.468 89 L N 3.184 124.465 121.223 0.096 0.000 2.363 89 L HA 0.346 4.685 4.340 -0.002 0.000 0.286 89 L C 0.025 176.915 176.870 0.035 0.000 1.106 89 L CA 0.091 54.980 54.840 0.082 0.000 0.859 89 L CB 0.237 42.312 42.059 0.026 0.000 1.223 89 L HN 0.198 nan 8.230 nan 0.000 0.446 90 R N 3.197 123.723 120.500 0.045 0.000 2.337 90 R HA 0.425 4.763 4.340 -0.002 0.000 0.319 90 R C -1.371 174.887 176.300 -0.070 0.000 0.954 90 R CA -0.731 55.367 56.100 -0.003 0.000 0.840 90 R CB 1.530 31.833 30.300 0.005 0.000 1.164 90 R HN 0.625 nan 8.270 nan 0.000 0.472 91 H N 3.165 122.085 119.070 -0.250 0.000 3.087 91 H HA 0.237 4.792 4.556 -0.002 0.000 0.348 91 H C -2.040 173.116 175.328 -0.287 0.000 1.092 91 H CA -1.340 54.480 56.048 -0.380 0.000 1.285 91 H CB 2.452 31.762 29.762 -0.752 0.000 1.875 91 H HN 0.243 nan 8.280 nan 0.000 0.512 92 P HA -0.179 nan 4.420 nan 0.000 0.219 92 P C -0.111 176.933 177.300 -0.426 0.000 1.144 92 P CA 1.454 64.300 63.100 -0.423 0.000 0.806 92 P CB 0.156 31.477 31.700 -0.633 0.000 0.771 93 H N -1.376 117.948 119.070 0.424 0.000 2.676 93 H HA 0.363 4.918 4.556 -0.002 0.000 0.238 93 H C 0.107 175.402 175.328 -0.055 0.000 1.276 93 H CA -0.709 55.436 56.048 0.161 0.000 0.983 93 H CB -0.133 29.728 29.762 0.165 0.000 2.000 93 H HN 0.152 nan 8.280 nan 0.000 0.584 94 I N -2.318 118.242 120.570 -0.016 0.000 2.692 94 I HA 0.337 4.506 4.170 -0.002 0.000 0.293 94 I C -0.491 175.567 176.117 -0.099 0.000 1.200 94 I CA -1.196 60.012 61.300 -0.155 0.000 1.036 94 I CB 1.349 39.122 38.000 -0.378 0.000 1.258 94 I HN -0.262 nan 8.210 nan 0.000 0.421 95 I N 4.914 125.453 120.570 -0.052 0.000 2.741 95 I HA 0.081 4.250 4.170 -0.002 0.000 0.288 95 I C 0.403 176.441 176.117 -0.130 0.000 1.192 95 I CA 0.749 62.012 61.300 -0.061 0.000 1.426 95 I CB -0.094 37.907 38.000 0.002 0.000 1.367 95 I HN 0.575 nan 8.210 nan 0.000 0.563 96 K N 6.247 126.506 120.400 -0.235 0.000 2.130 96 K HA 0.425 4.743 4.320 -0.002 0.000 0.268 96 K C -0.766 175.597 176.600 -0.395 0.000 0.983 96 K CA -1.012 55.110 56.287 -0.275 0.000 0.893 96 K CB 1.296 33.656 32.500 -0.233 0.000 1.066 96 K HN 0.288 nan 8.250 nan 0.000 0.450 97 L N 4.135 125.239 121.223 -0.197 0.000 2.302 97 L HA 0.152 4.490 4.340 -0.002 0.000 0.285 97 L C -0.023 176.819 176.870 -0.048 0.000 1.090 97 L CA 0.130 54.882 54.840 -0.146 0.000 0.866 97 L CB -0.176 41.850 42.059 -0.054 0.000 1.244 97 L HN 0.589 nan 8.230 nan 0.000 0.435 98 Y N 1.590 121.886 120.300 -0.007 0.000 2.163 98 Y HA 0.017 4.566 4.550 -0.002 0.000 0.288 98 Y C 1.171 177.075 175.900 0.007 0.000 1.136 98 Y CA 0.605 58.711 58.100 0.010 0.000 1.147 98 Y CB -0.093 38.386 38.460 0.033 0.000 0.987 98 Y HN 0.640 nan 8.280 nan 0.000 0.509 99 D N -2.970 117.509 120.400 0.132 0.000 2.692 99 D HA 0.463 5.101 4.640 -0.002 0.000 0.303 99 D C -1.680 174.610 176.300 -0.017 0.000 1.278 99 D CA -0.441 53.595 54.000 0.060 0.000 0.852 99 D CB 1.722 42.570 40.800 0.080 0.000 1.375 99 D HN -0.354 nan 8.370 nan 0.000 0.453 100 V N 1.936 121.835 119.914 -0.024 0.000 2.670 100 V HA 0.330 4.448 4.120 -0.002 0.000 0.258 100 V C -0.299 175.762 176.094 -0.055 0.000 0.906 100 V CA -0.515 61.750 62.300 -0.058 0.000 0.887 100 V CB 0.562 32.363 31.823 -0.037 0.000 1.059 100 V HN 0.415 nan 8.190 nan 0.000 0.484 101 I N 2.441 122.962 120.570 -0.082 0.000 2.471 101 I HA 0.289 4.458 4.170 -0.002 0.000 0.286 101 I C 0.571 176.642 176.117 -0.077 0.000 1.079 101 I CA 0.592 61.852 61.300 -0.066 0.000 1.398 101 I CB 1.066 39.023 38.000 -0.071 0.000 1.403 101 I HN 0.374 nan 8.210 nan 0.000 0.530 102 T N 4.443 118.971 114.554 -0.044 0.000 2.771 102 T HA 0.379 4.728 4.350 -0.002 0.000 0.281 102 T C 0.318 175.005 174.700 -0.022 0.000 0.982 102 T CA -0.661 61.418 62.100 -0.036 0.000 0.978 102 T CB 1.389 70.245 68.868 -0.021 0.000 0.930 102 T HN 0.791 nan 8.240 nan 0.000 0.447 103 T N 1.202 115.747 114.554 -0.016 0.000 2.892 103 T HA 0.487 4.836 4.350 -0.002 0.000 0.280 103 T C -1.750 172.953 174.700 0.006 0.000 1.004 103 T CA -1.893 60.206 62.100 -0.001 0.000 0.950 103 T CB 0.646 69.523 68.868 0.015 0.000 1.309 103 T HN 0.143 nan 8.240 nan 0.000 0.592 104 P HA 0.038 nan 4.420 nan 0.000 0.217 104 P C 1.723 179.029 177.300 0.012 0.000 1.154 104 P CA 1.626 64.731 63.100 0.009 0.000 0.841 104 P CB -0.173 31.534 31.700 0.010 0.000 0.788 105 T N -4.402 110.166 114.554 0.022 0.000 2.866 105 T HA 0.062 4.411 4.350 -0.002 0.000 0.250 105 T C 0.708 175.430 174.700 0.038 0.000 1.033 105 T CA 0.590 62.706 62.100 0.028 0.000 1.145 105 T CB -0.505 68.383 68.868 0.035 0.000 0.866 105 T HN -0.083 nan 8.240 nan 0.000 0.434 106 D N 1.128 121.565 120.400 0.062 0.000 2.467 106 D HA 0.486 5.125 4.640 -0.002 0.000 0.245 106 D C -0.326 175.982 176.300 0.014 0.000 1.038 106 D CA -0.695 53.348 54.000 0.071 0.000 1.038 106 D CB 2.164 43.076 40.800 0.188 0.000 1.278 106 D HN 0.441 nan 8.370 nan 0.000 0.564 107 I N -0.167 120.394 120.570 -0.015 0.000 2.537 107 I HA 0.245 4.414 4.170 -0.002 0.000 0.276 107 I C 0.380 176.415 176.117 -0.137 0.000 1.063 107 I CA -1.016 60.246 61.300 -0.063 0.000 1.144 107 I CB 1.037 39.010 38.000 -0.045 0.000 1.252 107 I HN 0.019 nan 8.210 nan 0.000 0.480 108 V N 3.852 123.622 119.914 -0.240 0.000 3.051 108 V HA 0.485 4.604 4.120 -0.002 0.000 0.306 108 V C 0.055 175.956 176.094 -0.320 0.000 1.083 108 V CA -0.238 61.790 62.300 -0.453 0.000 1.104 108 V CB 1.465 32.867 31.823 -0.702 0.000 1.027 108 V HN 0.759 nan 8.190 nan 0.000 0.483 109 M N 3.886 123.281 119.600 -0.342 0.000 2.142 109 M HA 0.415 4.894 4.480 -0.002 0.000 0.299 109 M C -1.059 175.096 176.300 -0.242 0.000 0.960 109 M CA -0.627 54.532 55.300 -0.235 0.000 0.920 109 M CB 1.946 34.437 32.600 -0.182 0.000 1.541 109 M HN 0.538 nan 8.290 nan 0.000 0.429 110 V N 5.406 125.188 119.914 -0.221 0.000 2.415 110 V HA 0.281 4.400 4.120 -0.002 0.000 0.267 110 V C -0.012 175.998 176.094 -0.140 0.000 1.042 110 V CA 0.223 62.388 62.300 -0.226 0.000 1.000 110 V CB -0.178 31.526 31.823 -0.198 0.000 1.015 110 V HN 0.665 nan 8.190 nan 0.000 0.478 111 I N 3.492 123.975 120.570 -0.144 0.000 2.569 111 I HA 0.388 4.557 4.170 -0.002 0.000 0.296 111 I C 0.505 176.510 176.117 -0.187 0.000 1.028 111 I CA -0.553 60.632 61.300 -0.192 0.000 1.082 111 I CB 2.014 39.953 38.000 -0.101 0.000 1.264 111 I HN 0.574 nan 8.210 nan 0.000 0.429 112 E N 3.706 123.660 120.200 -0.409 0.000 2.478 112 E HA -0.039 4.310 4.350 -0.002 0.000 0.262 112 E C -1.630 175.022 176.600 0.086 0.000 1.243 112 E CA 0.382 56.644 56.400 -0.229 0.000 1.039 112 E CB 0.678 30.213 29.700 -0.276 0.000 0.983 112 E HN 0.498 nan 8.360 nan 0.000 0.479 113 Y N -0.173 120.146 120.300 0.032 0.000 2.323 113 Y HA 0.481 5.030 4.550 -0.002 0.000 0.322 113 Y C -1.553 174.385 175.900 0.063 0.000 1.133 113 Y CA -0.504 57.626 58.100 0.050 0.000 1.093 113 Y CB 1.391 39.896 38.460 0.074 0.000 1.203 113 Y HN 0.436 nan 8.280 nan 0.000 0.427 114 A N 3.996 126.571 122.820 -0.408 0.000 2.709 114 A HA 0.493 4.811 4.320 -0.002 0.000 0.332 114 A C 0.847 178.086 177.584 -0.575 0.000 1.241 114 A CA -0.105 51.754 52.037 -0.297 0.000 0.782 114 A CB -0.181 18.751 19.000 -0.114 0.000 1.109 114 A HN 1.270 nan 8.150 nan 0.000 0.472 115 G N 1.048 109.300 108.800 -0.914 0.000 2.843 115 G HA2 0.339 4.298 3.960 -0.002 0.000 0.205 115 G HA3 0.339 4.298 3.960 -0.002 0.000 0.205 115 G C 0.617 175.433 174.900 -0.140 0.000 1.160 115 G CA 0.812 45.549 45.100 -0.605 0.000 0.819 115 G HN 1.004 nan 8.290 nan 0.000 0.516 116 G N -1.365 107.373 108.800 -0.105 0.000 2.788 116 G HA2 0.608 4.566 3.960 -0.002 0.000 0.293 116 G HA3 0.608 4.566 3.960 -0.002 0.000 0.293 116 G C -1.351 173.537 174.900 -0.020 0.000 1.305 116 G CA -0.472 44.625 45.100 -0.005 0.000 1.005 116 G HN 0.041 nan 8.290 nan 0.000 0.496 117 E N 0.145 120.364 120.200 0.032 0.000 2.292 117 E HA 0.209 4.558 4.350 -0.002 0.000 0.272 117 E C 0.778 177.426 176.600 0.080 0.000 0.881 117 E CA -0.676 55.742 56.400 0.030 0.000 0.754 117 E CB 2.753 32.476 29.700 0.039 0.000 1.201 117 E HN 0.344 nan 8.360 nan 0.000 0.425 118 L N 3.622 124.877 121.223 0.053 0.000 1.951 118 L HA -0.244 4.095 4.340 -0.002 0.000 0.222 118 L C 1.844 178.884 176.870 0.284 0.000 1.078 118 L CA 1.781 56.674 54.840 0.088 0.000 0.778 118 L CB -0.276 41.841 42.059 0.096 0.000 0.893 118 L HN 0.619 nan 8.230 nan 0.000 0.436 119 F N 0.545 120.509 119.950 0.023 0.000 2.192 119 F HA -0.280 4.246 4.527 -0.002 0.000 0.301 119 F C 2.396 178.235 175.800 0.066 0.000 1.079 119 F CA 1.400 59.430 58.000 0.050 0.000 1.303 119 F CB -0.924 38.102 39.000 0.044 0.000 1.024 119 F HN 0.277 nan 8.300 nan 0.000 0.494 120 D N -1.451 119.105 120.400 0.260 0.000 2.117 120 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 120 D C 2.165 178.556 176.300 0.151 0.000 0.982 120 D CA 1.090 55.192 54.000 0.169 0.000 0.828 120 D CB -0.720 40.164 40.800 0.139 0.000 0.967 120 D HN 0.333 nan 8.370 nan 0.000 0.464 121 Y N 1.250 121.580 120.300 0.050 0.000 2.165 121 Y HA -0.169 4.379 4.550 -0.002 0.000 0.286 121 Y C 2.243 178.158 175.900 0.024 0.000 1.155 121 Y CA 1.363 59.481 58.100 0.030 0.000 1.164 121 Y CB -0.138 38.322 38.460 0.000 0.000 0.978 121 Y HN -0.069 nan 8.280 nan 0.000 0.513 122 I N -1.193 119.462 120.570 0.141 0.000 2.361 122 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 122 I C 2.054 178.156 176.117 -0.026 0.000 1.133 122 I CA 0.929 62.247 61.300 0.030 0.000 1.413 122 I CB -0.489 37.484 38.000 -0.045 0.000 1.073 122 I HN 0.134 nan 8.210 nan 0.000 0.424 123 V N 0.549 120.463 119.914 0.000 0.000 2.323 123 V HA -0.217 3.902 4.120 -0.002 0.000 0.244 123 V C 2.418 178.490 176.094 -0.036 0.000 1.041 123 V CA 1.700 63.999 62.300 -0.003 0.000 1.025 123 V CB -0.505 31.339 31.823 0.036 0.000 0.656 123 V HN 0.295 nan 8.190 nan 0.000 0.451 124 E N 0.499 120.661 120.200 -0.062 0.000 2.051 124 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 124 E C 2.192 178.702 176.600 -0.150 0.000 0.991 124 E CA 1.158 57.497 56.400 -0.102 0.000 0.799 124 E CB -0.144 29.479 29.700 -0.128 0.000 0.748 124 E HN 0.470 nan 8.360 nan 0.000 0.449 125 K N 0.259 120.516 120.400 -0.239 0.000 2.379 125 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 125 K C 0.694 177.225 176.600 -0.114 0.000 1.031 125 K CA 0.149 56.305 56.287 -0.218 0.000 1.037 125 K CB 0.631 32.904 32.500 -0.378 0.000 0.824 125 K HN 0.041 nan 8.250 nan 0.000 0.516 126 K N 0.999 121.348 120.400 -0.086 0.000 1.979 126 K HA -0.229 4.090 4.320 -0.002 0.000 0.715 126 K C -0.530 176.050 176.600 -0.034 0.000 1.991 126 K CA 0.397 56.653 56.287 -0.053 0.000 1.066 126 K CB -0.650 31.818 32.500 -0.054 0.000 1.952 126 K HN 0.156 nan 8.250 nan 0.000 0.444 127 R N 1.714 122.189 120.500 -0.043 0.000 2.522 127 R HA 0.142 4.481 4.340 -0.002 0.000 0.284 127 R C 0.261 176.550 176.300 -0.018 0.000 1.032 127 R CA 0.549 56.626 56.100 -0.039 0.000 1.049 127 R CB 0.049 30.286 30.300 -0.105 0.000 0.956 127 R HN 0.439 nan 8.270 nan 0.000 0.422 128 M N 1.659 121.281 119.600 0.036 0.000 2.753 128 M HA 0.407 4.886 4.480 -0.002 0.000 0.299 128 M C 0.106 176.442 176.300 0.059 0.000 1.219 128 M CA -0.909 54.434 55.300 0.071 0.000 0.900 128 M CB 1.433 34.134 32.600 0.167 0.000 1.628 128 M HN 0.577 nan 8.290 nan 0.000 0.502 129 T N -2.244 112.344 114.554 0.057 0.000 2.788 129 T HA 0.214 4.563 4.350 -0.002 0.000 0.287 129 T C 0.679 175.428 174.700 0.081 0.000 1.007 129 T CA -0.432 61.697 62.100 0.049 0.000 1.005 129 T CB 0.604 69.485 68.868 0.022 0.000 1.012 129 T HN 0.765 nan 8.240 nan 0.000 0.530 130 E N 0.495 120.751 120.200 0.093 0.000 2.347 130 E HA -0.092 4.257 4.350 -0.002 0.000 0.196 130 E C 1.029 177.666 176.600 0.061 0.000 1.008 130 E CA 0.979 57.469 56.400 0.150 0.000 0.852 130 E CB -0.033 29.789 29.700 0.204 0.000 0.783 130 E HN 0.695 nan 8.360 nan 0.000 0.505 131 D N 1.106 121.500 120.400 -0.010 0.000 2.144 131 D HA -0.128 4.511 4.640 -0.002 0.000 0.207 131 D C 1.952 178.192 176.300 -0.100 0.000 0.970 131 D CA 1.110 55.059 54.000 -0.084 0.000 0.853 131 D CB -0.038 40.709 40.800 -0.087 0.000 1.007 131 D HN 0.285 nan 8.370 nan 0.000 0.469 132 E N 0.637 120.780 120.200 -0.095 0.000 2.077 132 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 132 E C 2.266 178.756 176.600 -0.183 0.000 0.989 132 E CA 1.221 57.483 56.400 -0.230 0.000 0.800 132 E CB -0.599 29.011 29.700 -0.150 0.000 0.746 132 E HN 0.255 nan 8.360 nan 0.000 0.452 133 G N 2.668 111.512 108.800 0.073 0.000 2.459 133 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.217 133 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.217 133 G C 1.830 176.901 174.900 0.285 0.000 1.183 133 G CA 1.489 46.740 45.100 0.251 0.000 0.776 133 G HN 0.407 nan 8.290 nan 0.000 0.552 134 R N 0.184 120.809 120.500 0.208 0.000 2.081 134 R HA 0.048 4.387 4.340 -0.002 0.000 0.235 134 R C 2.424 178.820 176.300 0.160 0.000 1.131 134 R CA 1.416 57.658 56.100 0.237 0.000 0.960 134 R CB -0.621 29.598 30.300 -0.136 0.000 0.856 134 R HN 0.351 nan 8.270 nan 0.000 0.436 135 R N 0.070 120.551 120.500 -0.031 0.000 2.103 135 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 135 R C 1.939 178.246 176.300 0.011 0.000 1.132 135 R CA 2.205 58.241 56.100 -0.107 0.000 0.925 135 R CB -0.419 29.715 30.300 -0.277 0.000 0.842 135 R HN 0.218 nan 8.270 nan 0.000 0.430 136 F N 0.257 120.256 119.950 0.081 0.000 2.063 136 F HA -0.254 4.272 4.527 -0.002 0.000 0.298 136 F C 2.250 178.121 175.800 0.117 0.000 1.109 136 F CA 1.444 59.482 58.000 0.063 0.000 1.212 136 F CB -1.175 37.884 39.000 0.098 0.000 0.973 136 F HN 0.113 nan 8.300 nan 0.000 0.480 137 F N 1.441 121.574 119.950 0.306 0.000 2.250 137 F HA -0.239 4.287 4.527 -0.002 0.000 0.301 137 F C 2.470 178.449 175.800 0.298 0.000 1.077 137 F CA 1.769 59.937 58.000 0.280 0.000 1.348 137 F CB -0.588 38.611 39.000 0.332 0.000 1.040 137 F HN 0.229 nan 8.300 nan 0.000 0.509 138 Q N -0.926 118.985 119.800 0.186 0.000 2.354 138 Q HA -0.104 4.235 4.340 -0.002 0.000 0.203 138 Q C 1.750 177.761 176.000 0.017 0.000 0.933 138 Q CA 0.857 56.752 55.803 0.155 0.000 0.901 138 Q CB -0.548 28.196 28.738 0.010 0.000 1.007 138 Q HN 0.492 nan 8.270 nan 0.000 0.495 139 Q N 0.896 120.664 119.800 -0.054 0.000 2.137 139 Q HA 0.038 4.377 4.340 -0.002 0.000 0.198 139 Q C 1.971 177.894 176.000 -0.127 0.000 0.960 139 Q CA 1.023 56.718 55.803 -0.180 0.000 0.847 139 Q CB 0.066 28.441 28.738 -0.605 0.000 0.915 139 Q HN 0.364 nan 8.270 nan 0.000 0.448 140 I N -0.031 120.469 120.570 -0.118 0.000 2.252 140 I HA -0.228 3.940 4.170 -0.002 0.000 0.245 140 I C 2.080 178.106 176.117 -0.151 0.000 1.102 140 I CA 0.767 62.004 61.300 -0.105 0.000 1.385 140 I CB 0.026 37.996 38.000 -0.050 0.000 1.064 140 I HN 0.188 nan 8.210 nan 0.000 0.414 141 I N -0.304 120.095 120.570 -0.284 0.000 2.546 141 I HA -0.265 3.904 4.170 -0.002 0.000 0.255 141 I C 2.343 178.391 176.117 -0.115 0.000 1.163 141 I CA 1.341 62.462 61.300 -0.299 0.000 1.457 141 I CB -0.085 37.554 38.000 -0.602 0.000 1.092 141 I HN 0.280 nan 8.210 nan 0.000 0.434 142 C N 0.083 119.367 119.300 -0.026 0.000 2.486 142 C HA 0.057 4.515 4.460 -0.002 0.000 0.279 142 C C 3.020 178.045 174.990 0.058 0.000 1.302 142 C CA 0.677 59.732 59.018 0.063 0.000 1.720 142 C CB -1.347 26.465 27.740 0.120 0.000 2.030 142 C HN 0.618 nan 8.230 nan 0.000 0.490 143 A N -0.049 122.763 122.820 -0.014 0.000 2.024 143 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 143 A C 1.926 179.423 177.584 -0.146 0.000 1.164 143 A CA 1.720 53.623 52.037 -0.223 0.000 0.643 143 A CB -0.490 18.376 19.000 -0.223 0.000 0.806 143 A HN 0.539 nan 8.150 nan 0.000 0.451 144 I N -0.778 119.724 120.570 -0.113 0.000 2.235 144 I HA -0.135 4.034 4.170 -0.002 0.000 0.241 144 I C 2.391 178.197 176.117 -0.518 0.000 1.085 144 I CA 1.430 62.605 61.300 -0.208 0.000 1.378 144 I CB -0.244 37.769 38.000 0.022 0.000 1.076 144 I HN 0.338 nan 8.210 nan 0.000 0.415 145 E N 0.037 120.112 120.200 -0.207 0.000 2.065 145 E HA -0.356 3.993 4.350 -0.002 0.000 0.201 145 E C 2.296 178.827 176.600 -0.116 0.000 1.016 145 E CA 2.081 58.407 56.400 -0.123 0.000 0.818 145 E CB -0.640 29.075 29.700 0.025 0.000 0.749 145 E HN 0.624 nan 8.360 nan 0.000 0.453 146 Y N 0.481 120.708 120.300 -0.122 0.000 2.241 146 Y HA -0.291 4.258 4.550 -0.002 0.000 0.286 146 Y C 2.605 178.465 175.900 -0.068 0.000 1.166 146 Y CA 1.901 59.983 58.100 -0.029 0.000 1.203 146 Y CB -0.449 37.999 38.460 -0.020 0.000 0.977 146 Y HN 0.144 nan 8.280 nan 0.000 0.529 147 C N 0.341 119.568 119.300 -0.123 0.000 2.496 147 C HA -0.180 4.279 4.460 -0.002 0.000 0.281 147 C C 2.492 177.417 174.990 -0.108 0.000 1.250 147 C CA 1.697 60.628 59.018 -0.146 0.000 1.717 147 C CB -1.436 26.219 27.740 -0.142 0.000 2.082 147 C HN 0.737 nan 8.230 nan 0.000 0.472 148 H N -0.127 118.967 119.070 0.040 0.000 2.489 148 H HA -0.049 4.506 4.556 -0.002 0.000 0.293 148 H C 2.391 177.722 175.328 0.005 0.000 1.066 148 H CA 0.681 56.742 56.048 0.021 0.000 1.305 148 H CB -0.190 29.581 29.762 0.014 0.000 1.386 148 H HN 0.410 nan 8.280 nan 0.000 0.551 149 R N 0.644 121.161 120.500 0.028 0.000 2.082 149 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 149 R C 1.253 177.447 176.300 -0.177 0.000 1.136 149 R CA 1.838 57.885 56.100 -0.089 0.000 0.935 149 R CB -0.329 29.869 30.300 -0.170 0.000 0.842 149 R HN 0.554 nan 8.270 nan 0.000 0.430 150 H N 0.132 119.146 119.070 -0.093 0.000 2.539 150 H HA 0.205 4.760 4.556 -0.002 0.000 0.269 150 H C -0.121 175.253 175.328 0.077 0.000 0.980 150 H CA -0.023 56.013 56.048 -0.020 0.000 1.152 150 H CB 0.207 29.930 29.762 -0.064 0.000 1.407 150 H HN 0.084 nan 8.280 nan 0.000 0.564 151 K N 0.703 121.196 120.400 0.155 0.000 3.162 151 K HA -0.156 4.163 4.320 -0.002 0.000 0.268 151 K C 0.491 177.169 176.600 0.128 0.000 1.062 151 K CA 0.852 57.222 56.287 0.139 0.000 0.769 151 K CB -1.936 30.655 32.500 0.151 0.000 1.274 151 K HN 0.571 nan 8.250 nan 0.000 0.478 152 I N -3.425 117.160 120.570 0.025 0.000 3.427 152 I HA -0.005 4.164 4.170 -0.002 0.000 0.288 152 I C 0.659 176.639 176.117 -0.229 0.000 1.249 152 I CA -0.232 60.935 61.300 -0.221 0.000 1.421 152 I CB 0.320 38.271 38.000 -0.083 0.000 1.086 152 I HN -0.018 nan 8.210 nan 0.000 0.448 153 V N 2.815 122.692 119.914 -0.061 0.000 6.241 153 V HA -0.266 3.853 4.120 -0.002 0.000 0.296 153 V C -0.602 175.509 176.094 0.029 0.000 0.558 153 V CA 1.038 63.323 62.300 -0.025 0.000 0.647 153 V CB -2.900 28.873 31.823 -0.084 0.000 0.380 153 V HN 0.658 nan 8.190 nan 0.000 0.685 154 H N 2.455 121.486 119.070 -0.066 0.000 2.486 154 H HA 0.484 5.039 4.556 -0.002 0.000 0.239 154 H C 0.986 176.280 175.328 -0.056 0.000 1.480 154 H CA -0.447 55.557 56.048 -0.074 0.000 1.324 154 H CB 0.633 30.359 29.762 -0.060 0.000 1.486 154 H HN 0.270 nan 8.280 nan 0.000 0.544 155 R N 0.658 121.113 120.500 -0.074 0.000 2.038 155 R HA 0.056 4.395 4.340 -0.002 0.000 0.214 155 R C -0.212 176.015 176.300 -0.122 0.000 1.249 155 R CA 0.438 56.502 56.100 -0.061 0.000 1.025 155 R CB -0.121 30.148 30.300 -0.051 0.000 0.911 155 R HN 0.464 nan 8.270 nan 0.000 0.456 156 D N 2.879 123.125 120.400 -0.257 0.000 2.542 156 D HA -0.010 4.628 4.640 -0.002 0.000 0.242 156 D C 0.058 176.203 176.300 -0.258 0.000 1.207 156 D CA 0.215 54.046 54.000 -0.281 0.000 1.172 156 D CB -0.034 40.477 40.800 -0.482 0.000 1.126 156 D HN 0.037 nan 8.370 nan 0.000 0.500 157 L N 0.274 121.426 121.223 -0.118 0.000 2.796 157 L HA 0.240 4.579 4.340 -0.002 0.000 0.235 157 L C 0.406 177.250 176.870 -0.042 0.000 1.344 157 L CA -0.739 54.060 54.840 -0.068 0.000 1.245 157 L CB -1.139 40.916 42.059 -0.005 0.000 1.556 157 L HN -0.078 nan 8.230 nan 0.000 0.423 158 K N -0.110 120.254 120.400 -0.061 0.000 2.120 158 K HA 0.425 4.744 4.320 -0.002 0.000 0.245 158 K C -2.000 174.520 176.600 -0.132 0.000 1.024 158 K CA -1.400 54.855 56.287 -0.054 0.000 0.906 158 K CB -0.184 32.300 32.500 -0.027 0.000 1.051 158 K HN -0.066 nan 8.250 nan 0.000 0.491 159 P HA -0.272 nan 4.420 nan 0.000 0.211 159 P C 0.559 177.623 177.300 -0.393 0.000 0.948 159 P CA 1.869 64.619 63.100 -0.583 0.000 1.010 159 P CB -0.129 31.182 31.700 -0.649 0.000 0.737 160 E N -1.385 118.669 120.200 -0.244 0.000 2.476 160 E HA -0.200 4.149 4.350 -0.002 0.000 0.206 160 E C 1.368 177.933 176.600 -0.057 0.000 1.079 160 E CA 0.894 57.225 56.400 -0.116 0.000 0.891 160 E CB -1.234 28.438 29.700 -0.045 0.000 0.821 160 E HN 0.449 nan 8.360 nan 0.000 0.572 161 N N -0.220 118.440 118.700 -0.067 0.000 2.280 161 N HA 0.073 4.812 4.740 -0.002 0.000 0.192 161 N C -0.581 174.912 175.510 -0.029 0.000 1.109 161 N CA -0.122 52.916 53.050 -0.021 0.000 0.855 161 N CB 0.336 38.808 38.487 -0.025 0.000 0.974 161 N HN 0.098 nan 8.380 nan 0.000 0.482 162 L N 2.706 123.893 121.223 -0.060 0.000 2.283 162 L HA 0.399 4.738 4.340 -0.002 0.000 0.281 162 L C -0.175 176.672 176.870 -0.039 0.000 1.033 162 L CA -0.358 54.459 54.840 -0.037 0.000 0.848 162 L CB 1.130 43.173 42.059 -0.027 0.000 1.226 162 L HN -0.025 nan 8.230 nan 0.000 0.429 163 L N 3.482 124.683 121.223 -0.036 0.000 2.569 163 L HA 0.602 4.941 4.340 -0.002 0.000 0.247 163 L C -0.276 176.549 176.870 -0.075 0.000 1.135 163 L CA -0.936 53.871 54.840 -0.055 0.000 0.812 163 L CB 1.124 43.143 42.059 -0.066 0.000 1.431 163 L HN 0.434 nan 8.230 nan 0.000 0.499 164 L N 0.980 122.153 121.223 -0.082 0.000 2.580 164 L HA 0.226 4.565 4.340 -0.002 0.000 0.266 164 L C -1.352 175.492 176.870 -0.042 0.000 0.955 164 L CA -0.765 54.021 54.840 -0.090 0.000 0.886 164 L CB 2.148 44.098 42.059 -0.182 0.000 1.263 164 L HN 0.668 nan 8.230 nan 0.000 0.406 165 D N 0.203 120.609 120.400 0.009 0.000 2.411 165 D HA 0.086 4.725 4.640 -0.002 0.000 0.251 165 D C 0.513 176.855 176.300 0.070 0.000 1.201 165 D CA -0.497 53.534 54.000 0.053 0.000 0.996 165 D CB 0.702 41.558 40.800 0.093 0.000 1.101 165 D HN 0.501 nan 8.370 nan 0.000 0.504 166 D N -1.274 119.191 120.400 0.109 0.000 2.392 166 D HA -0.097 4.542 4.640 -0.002 0.000 0.228 166 D C 0.276 176.631 176.300 0.091 0.000 1.003 166 D CA 0.223 54.287 54.000 0.107 0.000 0.917 166 D CB -0.558 40.316 40.800 0.123 0.000 0.890 166 D HN 0.191 nan 8.370 nan 0.000 0.532 167 N N -0.217 118.534 118.700 0.085 0.000 2.322 167 N HA 0.133 4.872 4.740 -0.002 0.000 0.194 167 N C -0.034 175.526 175.510 0.083 0.000 1.126 167 N CA -0.123 52.973 53.050 0.076 0.000 0.845 167 N CB 0.160 38.689 38.487 0.071 0.000 0.976 167 N HN -0.042 nan 8.380 nan 0.000 0.475 168 L N -0.376 120.893 121.223 0.076 0.000 3.717 168 L HA -0.265 4.074 4.340 -0.002 0.000 0.414 168 L C -0.701 176.272 176.870 0.171 0.000 1.228 168 L CA 0.527 55.411 54.840 0.074 0.000 0.918 168 L CB -1.665 40.448 42.059 0.089 0.000 1.865 168 L HN 0.217 nan 8.230 nan 0.000 0.922 169 N N -1.211 117.578 118.700 0.149 0.000 2.405 169 N HA 0.576 5.314 4.740 -0.002 0.000 0.299 169 N C -0.329 175.278 175.510 0.162 0.000 1.075 169 N CA -0.426 52.756 53.050 0.221 0.000 0.884 169 N CB 2.036 40.674 38.487 0.252 0.000 1.194 169 N HN -0.096 nan 8.380 nan 0.000 0.491 170 V N 3.165 123.170 119.914 0.151 0.000 2.530 170 V HA 0.233 4.352 4.120 -0.002 0.000 0.282 170 V C 0.027 176.200 176.094 0.133 0.000 1.048 170 V CA -0.003 62.321 62.300 0.040 0.000 0.997 170 V CB 0.597 32.398 31.823 -0.036 0.000 0.987 170 V HN 0.411 nan 8.190 nan 0.000 0.477 171 K N 6.002 126.445 120.400 0.072 0.000 2.545 171 K HA 0.535 4.854 4.320 -0.002 0.000 0.252 171 K C -0.815 175.811 176.600 0.044 0.000 0.948 171 K CA -0.459 55.878 56.287 0.083 0.000 0.827 171 K CB 2.474 35.006 32.500 0.054 0.000 1.128 171 K HN 0.477 nan 8.250 nan 0.000 0.429 172 I N 2.139 122.739 120.570 0.051 0.000 2.519 172 I HA 0.216 4.385 4.170 -0.002 0.000 0.287 172 I C 0.673 176.878 176.117 0.147 0.000 1.047 172 I CA -0.114 61.231 61.300 0.076 0.000 1.381 172 I CB 1.277 39.325 38.000 0.081 0.000 1.417 172 I HN 0.638 nan 8.210 nan 0.000 0.540 173 A N 4.529 127.421 122.820 0.120 0.000 2.468 173 A HA 0.618 4.937 4.320 -0.002 0.000 0.270 173 A C -0.650 176.899 177.584 -0.058 0.000 1.217 173 A CA -0.291 51.815 52.037 0.114 0.000 0.908 173 A CB 1.525 20.562 19.000 0.061 0.000 1.423 173 A HN 0.647 nan 8.150 nan 0.000 0.459 174 D N -2.643 117.703 120.400 -0.091 0.000 3.604 174 D HA 0.543 5.182 4.640 -0.002 0.000 0.181 174 D C 0.157 176.589 176.300 0.220 0.000 1.161 174 D CA 0.200 54.069 54.000 -0.219 0.000 1.302 174 D CB 0.600 41.133 40.800 -0.445 0.000 1.058 174 D HN 0.359 nan 8.370 nan 0.000 0.348 175 F N -1.647 118.268 119.950 -0.058 0.000 2.300 175 F HA 0.240 4.767 4.527 -0.001 0.000 0.307 175 F C 1.648 177.551 175.800 0.172 0.000 0.847 175 F CA 0.280 58.313 58.000 0.056 0.000 1.076 175 F CB 1.258 40.276 39.000 0.030 0.000 1.075 175 F HN 0.342 nan 8.300 nan 0.000 0.702 176 G N 0.972 109.972 108.800 0.334 0.000 2.762 176 G HA2 0.296 4.255 3.960 -0.002 0.000 0.209 176 G HA3 0.296 4.255 3.960 -0.002 0.000 0.209 176 G C -0.031 174.917 174.900 0.080 0.000 1.134 176 G CA 0.281 45.619 45.100 0.396 0.000 0.781 176 G HN 0.063 nan 8.290 nan 0.000 0.528 177 L N -2.860 118.354 121.223 -0.014 0.000 2.549 177 L HA 0.591 4.930 4.340 -0.002 0.000 0.259 177 L C 0.242 177.099 176.870 -0.022 0.000 0.934 177 L CA -0.667 54.101 54.840 -0.120 0.000 0.865 177 L CB 1.221 43.116 42.059 -0.275 0.000 1.352 177 L HN 0.014 nan 8.230 nan 0.000 0.410 178 S N 0.015 115.706 115.700 -0.015 0.000 2.205 178 S HA -0.211 4.258 4.470 -0.002 0.000 0.252 178 S C 0.409 175.038 174.600 0.049 0.000 1.223 178 S CA 1.281 59.494 58.200 0.021 0.000 1.349 178 S CB -1.110 62.129 63.200 0.065 0.000 1.671 178 S HN 0.969 nan 8.310 nan 0.000 0.604 179 N N 1.331 120.073 118.700 0.069 0.000 2.437 179 N HA 0.454 5.192 4.740 -0.002 0.000 0.243 179 N C 0.872 176.428 175.510 0.076 0.000 1.041 179 N CA 0.025 53.139 53.050 0.107 0.000 0.940 179 N CB 0.261 38.850 38.487 0.170 0.000 1.133 179 N HN 0.596 nan 8.380 nan 0.000 0.506 180 I N 1.217 121.830 120.570 0.072 0.000 3.956 180 I HA 0.236 4.405 4.170 -0.002 0.000 0.333 180 I C 0.528 176.690 176.117 0.076 0.000 1.302 180 I CA -0.339 61.003 61.300 0.071 0.000 1.122 180 I CB 0.119 38.174 38.000 0.091 0.000 1.013 180 I HN 0.442 nan 8.210 nan 0.000 0.405 181 M N 3.502 123.164 119.600 0.102 0.000 2.238 181 M HA 0.242 4.721 4.480 -0.002 0.000 0.350 181 M C -0.008 176.367 176.300 0.125 0.000 1.321 181 M CA 0.697 56.084 55.300 0.145 0.000 1.097 181 M CB 0.426 33.158 32.600 0.220 0.000 1.713 181 M HN 0.479 nan 8.290 nan 0.000 0.455 182 T N 0.446 115.068 114.554 0.114 0.000 2.864 182 T HA 0.558 4.907 4.350 -0.002 0.000 0.299 182 T C -0.304 174.453 174.700 0.095 0.000 1.166 182 T CA -0.614 61.514 62.100 0.047 0.000 1.007 182 T CB 1.600 70.470 68.868 0.004 0.000 1.219 182 T HN 0.844 nan 8.240 nan 0.000 0.506 183 D N 0.723 121.152 120.400 0.048 0.000 3.845 183 D HA -0.190 4.449 4.640 -0.002 0.000 0.144 183 D C 1.738 178.102 176.300 0.108 0.000 0.889 183 D CA 2.673 56.708 54.000 0.059 0.000 1.096 183 D CB -1.567 39.253 40.800 0.034 0.000 0.515 183 D HN 1.000 nan 8.370 nan 0.000 0.525 184 G N -0.360 108.481 108.800 0.068 0.000 2.484 184 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.218 184 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.218 184 G C 1.246 176.175 174.900 0.048 0.000 1.130 184 G CA 1.448 46.579 45.100 0.051 0.000 0.784 184 G HN 0.462 nan 8.290 nan 0.000 0.543 185 N N -0.333 118.410 118.700 0.071 0.000 2.333 185 N HA -0.006 4.733 4.740 -0.002 0.000 0.178 185 N C 1.675 177.218 175.510 0.056 0.000 1.018 185 N CA 0.372 53.453 53.050 0.052 0.000 0.882 185 N CB -0.295 38.230 38.487 0.062 0.000 0.984 185 N HN 0.266 nan 8.380 nan 0.000 0.434 186 F N 0.248 120.176 119.950 -0.037 0.000 2.146 186 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 186 F C 1.870 177.618 175.800 -0.086 0.000 1.096 186 F CA 0.769 58.734 58.000 -0.058 0.000 1.275 186 F CB -0.250 38.720 39.000 -0.051 0.000 1.008 186 F HN 0.124 nan 8.300 nan 0.000 0.480 187 L N 1.226 122.431 121.223 -0.031 0.000 1.961 187 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 187 L C 2.320 179.058 176.870 -0.221 0.000 1.072 187 L CA 1.994 56.744 54.840 -0.150 0.000 0.749 187 L CB -1.030 41.005 42.059 -0.040 0.000 0.889 187 L HN 0.024 nan 8.230 nan 0.000 0.432 188 K N -1.193 119.130 120.400 -0.128 0.000 2.074 188 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 188 K C 1.861 178.378 176.600 -0.138 0.000 1.048 188 K CA 2.032 58.252 56.287 -0.112 0.000 0.926 188 K CB -0.628 31.837 32.500 -0.059 0.000 0.713 188 K HN 0.449 nan 8.250 nan 0.000 0.444 189 T N 0.816 115.273 114.554 -0.161 0.000 2.867 189 T HA -0.067 4.282 4.350 -0.002 0.000 0.268 189 T C 2.107 176.673 174.700 -0.223 0.000 1.057 189 T CA 1.256 63.262 62.100 -0.157 0.000 1.136 189 T CB -0.070 68.715 68.868 -0.139 0.000 0.874 189 T HN 0.153 nan 8.240 nan 0.000 0.466 190 S N 1.180 116.641 115.700 -0.398 0.000 2.368 190 S HA -0.090 4.378 4.470 -0.002 0.000 0.224 190 S C 1.963 176.410 174.600 -0.254 0.000 1.029 190 S CA 1.156 59.112 58.200 -0.406 0.000 0.988 190 S CB -0.379 62.408 63.200 -0.688 0.000 0.838 190 S HN 0.783 nan 8.310 nan 0.000 0.462 191 C N 1.557 120.675 119.300 -0.304 0.000 2.305 191 C HA 0.642 5.101 4.460 -0.002 0.000 0.361 191 C C 1.724 176.672 174.990 -0.069 0.000 1.312 191 C CA -0.766 58.132 59.018 -0.199 0.000 1.705 191 C CB -1.518 26.078 27.740 -0.239 0.000 1.882 191 C HN 0.529 nan 8.230 nan 0.000 0.587 192 G N 0.189 108.962 108.800 -0.046 0.000 2.944 192 G HA2 0.220 4.179 3.960 -0.002 0.000 0.223 192 G HA3 0.220 4.179 3.960 -0.002 0.000 0.223 192 G C 0.530 175.442 174.900 0.021 0.000 1.071 192 G CA 0.436 45.526 45.100 -0.018 0.000 0.806 192 G HN 0.523 nan 8.290 nan 0.000 0.538 193 S N 0.635 116.368 115.700 0.055 0.000 2.585 193 S HA 0.336 4.805 4.470 -0.002 0.000 0.273 193 S C -1.125 173.533 174.600 0.096 0.000 1.339 193 S CA -0.844 57.421 58.200 0.108 0.000 1.028 193 S CB 1.756 65.053 63.200 0.162 0.000 0.906 193 S HN -0.076 nan 8.310 nan 0.000 0.528 194 P HA 0.004 nan 4.420 nan 0.000 0.221 194 P C 0.943 178.219 177.300 -0.040 0.000 1.150 194 P CA 0.673 63.773 63.100 -0.001 0.000 0.800 194 P CB 0.041 31.727 31.700 -0.023 0.000 0.787 195 N N -1.440 117.219 118.700 -0.069 0.000 2.272 195 N HA -0.145 4.594 4.740 -0.002 0.000 0.185 195 N C 0.721 175.943 175.510 -0.481 0.000 1.014 195 N CA 1.231 54.108 53.050 -0.289 0.000 0.870 195 N CB -0.413 37.821 38.487 -0.423 0.000 0.975 195 N HN 0.364 nan 8.380 nan 0.000 0.433 196 Y N -0.376 119.902 120.300 -0.036 0.000 2.584 196 Y HA 0.486 5.035 4.550 -0.002 0.000 0.254 196 Y C 0.830 176.706 175.900 -0.040 0.000 1.177 196 Y CA -0.593 57.481 58.100 -0.043 0.000 1.216 196 Y CB 0.206 38.631 38.460 -0.058 0.000 1.172 196 Y HN -0.098 nan 8.280 nan 0.000 0.529 197 A N 0.863 123.711 122.820 0.047 0.000 2.271 197 A HA 0.735 5.053 4.320 -0.002 0.000 0.288 197 A C 0.358 177.937 177.584 -0.008 0.000 1.094 197 A CA -0.357 51.690 52.037 0.017 0.000 0.828 197 A CB 0.080 19.075 19.000 -0.008 0.000 1.091 197 A HN 0.312 nan 8.150 nan 0.000 0.493 198 A N 2.376 125.189 122.820 -0.013 0.000 2.561 198 A HA 0.383 4.702 4.320 -0.002 0.000 0.251 198 A C -0.800 176.762 177.584 -0.037 0.000 1.062 198 A CA -0.387 51.638 52.037 -0.021 0.000 0.761 198 A CB -0.441 18.545 19.000 -0.022 0.000 0.986 198 A HN 0.641 nan 8.150 nan 0.000 0.510 199 P HA -0.269 nan 4.420 nan 0.000 0.217 199 P C 0.724 177.991 177.300 -0.056 0.000 1.148 199 P CA 2.012 65.080 63.100 -0.053 0.000 0.834 199 P CB 0.106 31.778 31.700 -0.047 0.000 0.783 200 E N -0.294 119.877 120.200 -0.048 0.000 2.107 200 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 200 E C 2.143 178.709 176.600 -0.058 0.000 0.982 200 E CA 0.489 56.859 56.400 -0.049 0.000 0.809 200 E CB -1.151 28.526 29.700 -0.039 0.000 0.756 200 E HN 0.036 nan 8.360 nan 0.000 0.459 201 V N 1.792 121.671 119.914 -0.057 0.000 2.970 201 V HA -0.037 4.082 4.120 -0.002 0.000 0.260 201 V C 1.324 177.369 176.094 -0.082 0.000 1.100 201 V CA 1.072 63.334 62.300 -0.064 0.000 1.122 201 V CB -0.314 31.477 31.823 -0.054 0.000 0.721 201 V HN 0.401 nan 8.190 nan 0.000 0.483 202 I N -1.712 118.805 120.570 -0.088 0.000 3.064 202 I HA 0.427 4.596 4.170 -0.002 0.000 0.340 202 I C 0.059 176.090 176.117 -0.143 0.000 1.405 202 I CA -0.624 60.609 61.300 -0.112 0.000 0.912 202 I CB -0.076 37.864 38.000 -0.100 0.000 1.993 202 I HN 0.002 nan 8.210 nan 0.000 0.547 203 N N 2.988 121.601 118.700 -0.146 0.000 2.418 203 N HA 0.075 4.814 4.740 -0.002 0.000 0.277 203 N C 0.947 176.280 175.510 -0.295 0.000 1.317 203 N CA 0.492 53.433 53.050 -0.182 0.000 0.922 203 N CB 0.706 39.106 38.487 -0.144 0.000 1.194 203 N HN 0.644 nan 8.380 nan 0.000 0.485 204 G N 3.412 111.973 108.800 -0.399 0.000 2.178 204 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.276 204 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.276 204 G C 0.652 174.781 174.900 -1.285 0.000 1.038 204 G CA 0.044 44.705 45.100 -0.732 0.000 1.177 204 G HN 0.768 nan 8.290 nan 0.000 0.396 205 K N 1.690 121.659 120.400 -0.719 0.000 2.529 205 K HA 0.131 4.450 4.320 -0.002 0.000 0.215 205 K C 1.944 178.513 176.600 -0.050 0.000 1.286 205 K CA -0.356 55.724 56.287 -0.345 0.000 0.997 205 K CB 0.197 32.599 32.500 -0.162 0.000 1.063 205 K HN 0.405 nan 8.250 nan 0.000 0.590 206 L N 0.617 121.765 121.223 -0.125 0.000 2.558 206 L HA 0.092 4.431 4.340 -0.002 0.000 0.225 206 L C 1.187 178.128 176.870 0.118 0.000 1.128 206 L CA 1.081 55.913 54.840 -0.014 0.000 0.868 206 L CB -1.749 40.266 42.059 -0.073 0.000 1.006 206 L HN 0.147 nan 8.230 nan 0.000 0.454 207 Y N -0.170 120.097 120.300 -0.055 0.000 2.578 207 Y HA 0.654 5.203 4.550 -0.002 0.000 0.297 207 Y C 1.268 177.142 175.900 -0.043 0.000 1.176 207 Y CA -1.237 56.834 58.100 -0.047 0.000 1.315 207 Y CB -1.745 36.692 38.460 -0.038 0.000 1.031 207 Y HN 0.201 nan 8.280 nan 0.000 0.524 208 A N 1.098 124.092 122.820 0.290 0.000 3.204 208 A HA 0.743 5.062 4.320 -0.002 0.000 0.197 208 A C 1.283 178.850 177.584 -0.028 0.000 1.915 208 A CA -0.131 51.928 52.037 0.037 0.000 0.878 208 A CB -0.824 18.226 19.000 0.083 0.000 1.868 208 A HN 0.444 nan 8.150 nan 0.000 0.685 209 G N -1.929 106.832 108.800 -0.065 0.000 2.531 209 G HA2 0.430 4.389 3.960 -0.002 0.000 0.253 209 G HA3 0.430 4.389 3.960 -0.002 0.000 0.253 209 G C -1.670 173.092 174.900 -0.229 0.000 1.439 209 G CA -0.227 44.782 45.100 -0.152 0.000 1.056 209 G HN 0.341 nan 8.290 nan 0.000 0.555 210 P HA -0.275 nan 4.420 nan 0.000 0.222 210 P C 1.704 178.940 177.300 -0.106 0.000 1.157 210 P CA 2.262 65.178 63.100 -0.307 0.000 0.905 210 P CB -0.119 31.480 31.700 -0.167 0.000 0.792 211 E N -0.756 119.410 120.200 -0.057 0.000 2.181 211 E HA -0.293 4.056 4.350 -0.002 0.000 0.225 211 E C 1.768 178.394 176.600 0.044 0.000 1.073 211 E CA 2.329 58.730 56.400 0.003 0.000 0.916 211 E CB -1.631 28.067 29.700 -0.003 0.000 0.793 211 E HN 0.311 nan 8.360 nan 0.000 0.472 212 V N -1.306 118.624 119.914 0.026 0.000 3.052 212 V HA -0.033 4.086 4.120 -0.002 0.000 0.254 212 V C 1.499 177.668 176.094 0.126 0.000 1.100 212 V CA 1.587 63.926 62.300 0.065 0.000 1.112 212 V CB -0.097 31.728 31.823 0.003 0.000 0.738 212 V HN -0.064 nan 8.190 nan 0.000 0.469 213 D N 1.155 121.598 120.400 0.072 0.000 2.144 213 D HA -0.082 4.556 4.640 -0.002 0.000 0.200 213 D C 2.251 178.636 176.300 0.142 0.000 0.978 213 D CA 1.457 55.518 54.000 0.102 0.000 0.833 213 D CB -0.196 40.656 40.800 0.086 0.000 0.961 213 D HN 0.385 nan 8.370 nan 0.000 0.470 214 V N 0.909 120.900 119.914 0.130 0.000 2.233 214 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 214 V C 2.222 178.426 176.094 0.183 0.000 1.050 214 V CA 1.681 64.066 62.300 0.143 0.000 1.010 214 V CB -0.641 31.253 31.823 0.120 0.000 0.637 214 V HN 0.441 nan 8.190 nan 0.000 0.444 215 W N 0.724 122.053 121.300 0.047 0.000 2.308 215 W HA -0.254 4.405 4.660 -0.002 0.000 0.301 215 W C 2.415 178.976 176.519 0.069 0.000 1.220 215 W CA 2.232 59.607 57.345 0.049 0.000 1.240 215 W CB -0.457 29.019 29.460 0.027 0.000 1.142 215 W HN 0.316 nan 8.180 nan 0.000 0.521 216 S N -0.341 115.517 115.700 0.264 0.000 2.406 216 S HA -0.136 4.333 4.470 -0.002 0.000 0.228 216 S C 1.817 176.492 174.600 0.125 0.000 1.020 216 S CA 1.373 59.683 58.200 0.184 0.000 0.965 216 S CB -0.538 62.781 63.200 0.198 0.000 0.798 216 S HN 0.320 nan 8.310 nan 0.000 0.488 217 C N 1.039 120.431 119.300 0.153 0.000 2.450 217 C HA 0.090 4.548 4.460 -0.002 0.000 0.279 217 C C 2.799 177.910 174.990 0.202 0.000 1.335 217 C CA 0.186 59.360 59.018 0.261 0.000 1.749 217 C CB -1.596 26.319 27.740 0.291 0.000 1.963 217 C HN 0.697 nan 8.230 nan 0.000 0.501 218 G N 1.286 110.091 108.800 0.009 0.000 2.453 218 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.215 218 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.215 218 G C 1.393 176.166 174.900 -0.212 0.000 1.201 218 G CA 0.844 45.843 45.100 -0.168 0.000 0.784 218 G HN 0.344 nan 8.290 nan 0.000 0.545 219 I N 0.974 121.379 120.570 -0.276 0.000 2.151 219 I HA -0.152 4.017 4.170 -0.002 0.000 0.243 219 I C 3.030 179.170 176.117 0.038 0.000 1.080 219 I CA 0.821 62.014 61.300 -0.177 0.000 1.339 219 I CB -1.299 36.657 38.000 -0.073 0.000 1.039 219 I HN 0.032 nan 8.210 nan 0.000 0.409 220 V N 0.661 120.671 119.914 0.159 0.000 2.332 220 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 220 V C 2.554 178.738 176.094 0.150 0.000 1.055 220 V CA 1.493 63.951 62.300 0.263 0.000 1.038 220 V CB -0.662 31.365 31.823 0.340 0.000 0.651 220 V HN 0.292 nan 8.190 nan 0.000 0.450 221 L N -0.614 120.661 121.223 0.088 0.000 1.994 221 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 221 L C 2.313 179.151 176.870 -0.052 0.000 1.071 221 L CA 2.222 57.023 54.840 -0.064 0.000 0.745 221 L CB -0.929 40.889 42.059 -0.402 0.000 0.892 221 L HN 0.482 nan 8.230 nan 0.000 0.431 222 Y N -0.998 119.188 120.300 -0.191 0.000 2.114 222 Y HA -0.300 4.249 4.550 -0.002 0.000 0.282 222 Y C 2.286 178.101 175.900 -0.141 0.000 1.165 222 Y CA 2.234 60.221 58.100 -0.189 0.000 1.148 222 Y CB -0.176 38.123 38.460 -0.269 0.000 0.972 222 Y HN 0.035 nan 8.280 nan 0.000 0.504 223 V N 0.594 120.637 119.914 0.215 0.000 2.427 223 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 223 V C 2.343 178.393 176.094 -0.075 0.000 1.051 223 V CA 2.159 64.475 62.300 0.026 0.000 1.048 223 V CB -0.608 31.018 31.823 -0.328 0.000 0.666 223 V HN 0.518 nan 8.190 nan 0.000 0.456 224 M N -0.865 118.708 119.600 -0.044 0.000 2.067 224 M HA -0.172 4.307 4.480 -0.002 0.000 0.260 224 M C 2.084 178.411 176.300 0.045 0.000 1.069 224 M CA 1.904 57.222 55.300 0.029 0.000 1.117 224 M CB -0.338 32.344 32.600 0.137 0.000 1.334 224 M HN 0.262 nan 8.290 nan 0.000 0.407 225 L N -0.960 120.269 121.223 0.010 0.000 2.179 225 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 225 L C 2.137 179.029 176.870 0.036 0.000 1.096 225 L CA 1.216 56.067 54.840 0.018 0.000 0.779 225 L CB -0.863 41.175 42.059 -0.034 0.000 0.922 225 L HN 0.118 nan 8.230 nan 0.000 0.443 226 V N -1.203 118.654 119.914 -0.096 0.000 2.575 226 V HA 0.328 4.447 4.120 -0.002 0.000 0.242 226 V C 1.833 177.961 176.094 0.057 0.000 1.045 226 V CA 1.125 63.411 62.300 -0.023 0.000 1.065 226 V CB -0.295 31.260 31.823 -0.447 0.000 0.717 226 V HN 0.549 nan 8.190 nan 0.000 0.467 227 G N 1.173 109.988 108.800 0.026 0.000 2.195 227 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.224 227 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.224 227 G C 0.357 175.279 174.900 0.036 0.000 0.990 227 G CA 0.246 45.354 45.100 0.014 0.000 0.639 227 G HN 0.702 nan 8.290 nan 0.000 0.514 228 R N -0.858 119.714 120.500 0.120 0.000 2.947 228 R HA 0.824 5.163 4.340 -0.002 0.000 0.253 228 R C -0.569 175.809 176.300 0.130 0.000 1.208 228 R CA -1.179 54.990 56.100 0.115 0.000 1.012 228 R CB 0.837 31.212 30.300 0.125 0.000 1.267 228 R HN 0.144 nan 8.270 nan 0.000 0.473 229 L N 1.584 122.832 121.223 0.041 0.000 2.349 229 L HA 0.239 4.578 4.340 -0.002 0.000 0.275 229 L C -1.567 175.117 176.870 -0.309 0.000 1.115 229 L CA -1.855 52.940 54.840 -0.074 0.000 0.820 229 L CB 1.134 43.203 42.059 0.017 0.000 1.135 229 L HN 0.515 nan 8.230 nan 0.000 0.445 230 P HA -0.148 nan 4.420 nan 0.000 0.213 230 P C -0.277 176.538 177.300 -0.807 0.000 1.170 230 P CA 1.345 63.618 63.100 -1.378 0.000 0.902 230 P CB 0.149 30.822 31.700 -1.713 0.000 0.789 231 F N -1.160 118.684 119.950 -0.176 0.000 2.403 231 F HA 0.362 4.887 4.527 -0.002 0.000 0.326 231 F C 0.842 176.659 175.800 0.028 0.000 1.081 231 F CA -0.800 57.191 58.000 -0.014 0.000 1.041 231 F CB 0.398 39.411 39.000 0.022 0.000 1.234 231 F HN -0.226 nan 8.300 nan 0.000 0.503 232 D N 1.436 122.008 120.400 0.285 0.000 2.460 232 D HA 0.098 4.737 4.640 -0.002 0.000 0.232 232 D C 0.386 176.756 176.300 0.116 0.000 1.079 232 D CA -0.176 53.941 54.000 0.196 0.000 0.864 232 D CB 0.590 41.583 40.800 0.320 0.000 1.048 232 D HN 0.526 nan 8.370 nan 0.000 0.523 233 D N 2.173 122.605 120.400 0.055 0.000 2.315 233 D HA -0.203 4.435 4.640 -0.002 0.000 0.211 233 D C 1.247 177.483 176.300 -0.106 0.000 0.977 233 D CA 0.799 54.796 54.000 -0.005 0.000 0.894 233 D CB 0.528 41.326 40.800 -0.003 0.000 0.910 233 D HN 0.668 nan 8.370 nan 0.000 0.490 234 E N -0.146 119.894 120.200 -0.266 0.000 2.170 234 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 234 E C 0.552 176.788 176.600 -0.607 0.000 0.981 234 E CA 0.377 56.473 56.400 -0.506 0.000 0.830 234 E CB 0.160 29.377 29.700 -0.805 0.000 0.775 234 E HN 0.171 nan 8.360 nan 0.000 0.470 235 F N 1.544 121.527 119.950 0.056 0.000 2.837 235 F HA 0.344 4.870 4.527 -0.002 0.000 0.298 235 F C 0.298 176.140 175.800 0.071 0.000 1.161 235 F CA -0.381 57.654 58.000 0.058 0.000 1.353 235 F CB -0.287 38.751 39.000 0.062 0.000 0.951 235 F HN 0.006 nan 8.300 nan 0.000 0.508 249 V N 3.188 123.096 119.914 -0.011 0.000 2.656 249 V HA 0.645 4.764 4.120 -0.002 0.000 0.307 249 V C -1.104 175.001 176.094 0.018 0.000 1.051 249 V CA -1.018 61.232 62.300 -0.083 0.000 0.893 249 V CB 1.838 33.650 31.823 -0.018 0.000 0.999 249 V HN 0.729 nan 8.190 nan 0.000 0.426 250 M N 7.818 127.336 119.600 -0.136 0.000 2.080 250 M HA 0.447 4.926 4.480 -0.002 0.000 0.350 250 M C -2.559 173.581 176.300 -0.267 0.000 1.173 250 M CA -1.736 53.461 55.300 -0.172 0.000 1.052 250 M CB 1.099 33.577 32.600 -0.203 0.000 1.577 250 M HN 0.461 nan 8.290 nan 0.000 0.455 251 P HA 0.206 nan 4.420 nan 0.000 0.280 251 P C 0.115 176.988 177.300 -0.711 0.000 1.244 251 P CA -0.270 62.466 63.100 -0.608 0.000 0.784 251 P CB 0.881 31.981 31.700 -0.999 0.000 0.913 252 D N 1.910 122.063 120.400 -0.411 0.000 2.133 252 D HA -0.186 4.453 4.640 -0.002 0.000 0.192 252 D C 1.467 177.625 176.300 -0.237 0.000 1.001 252 D CA 1.467 55.317 54.000 -0.250 0.000 0.844 252 D CB -0.493 40.256 40.800 -0.086 0.000 0.944 252 D HN 0.560 nan 8.370 nan 0.000 0.447 253 F N 0.267 120.186 119.950 -0.053 0.000 2.608 253 F HA 0.031 4.557 4.527 -0.002 0.000 0.293 253 F C 0.475 176.249 175.800 -0.044 0.000 1.163 253 F CA 0.055 58.029 58.000 -0.043 0.000 1.488 253 F CB -1.220 37.755 39.000 -0.042 0.000 1.116 253 F HN -0.178 nan 8.300 nan 0.000 0.613 254 L N 1.410 122.520 121.223 -0.189 0.000 2.289 254 L HA 0.308 4.647 4.340 -0.002 0.000 0.285 254 L C 0.844 177.684 176.870 -0.050 0.000 1.049 254 L CA -1.060 53.717 54.840 -0.104 0.000 0.804 254 L CB 1.315 43.207 42.059 -0.280 0.000 1.195 254 L HN 0.240 nan 8.230 nan 0.000 0.428 255 S N 2.582 118.311 115.700 0.049 0.000 2.553 255 S HA 0.006 4.475 4.470 -0.002 0.000 0.293 255 S C -1.781 172.817 174.600 -0.002 0.000 1.296 255 S CA -0.742 57.513 58.200 0.092 0.000 1.046 255 S CB 0.323 63.699 63.200 0.293 0.000 0.810 255 S HN 0.484 nan 8.310 nan 0.000 0.505 256 P HA 0.033 nan 4.420 nan 0.000 0.219 256 P C 1.620 178.882 177.300 -0.064 0.000 1.146 256 P CA 1.472 64.554 63.100 -0.029 0.000 0.808 256 P CB -0.400 31.303 31.700 0.006 0.000 0.779 257 G N 0.164 108.958 108.800 -0.010 0.000 2.404 257 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.214 257 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.214 257 G C 1.637 176.135 174.900 -0.670 0.000 1.189 257 G CA 0.852 45.889 45.100 -0.105 0.000 0.789 257 G HN 0.289 nan 8.290 nan 0.000 0.533 258 A N 0.677 122.880 122.820 -1.028 0.000 1.851 258 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 258 A C 2.311 179.534 177.584 -0.603 0.000 1.195 258 A CA 2.080 53.416 52.037 -1.168 0.000 0.622 258 A CB -0.736 17.829 19.000 -0.726 0.000 0.831 258 A HN 0.427 nan 8.150 nan 0.000 0.444 259 Q N -0.671 118.902 119.800 -0.377 0.000 2.217 259 Q HA -0.207 4.132 4.340 -0.002 0.000 0.209 259 Q C 2.411 178.284 176.000 -0.212 0.000 0.988 259 Q CA 1.786 57.435 55.803 -0.256 0.000 0.878 259 Q CB -0.288 28.332 28.738 -0.196 0.000 0.909 259 Q HN 0.709 nan 8.270 nan 0.000 0.424 260 S N 0.085 115.650 115.700 -0.224 0.000 2.371 260 S HA -0.099 4.370 4.470 -0.002 0.000 0.224 260 S C 1.773 176.275 174.600 -0.164 0.000 1.029 260 S CA 0.527 58.637 58.200 -0.151 0.000 0.978 260 S CB -0.028 63.108 63.200 -0.106 0.000 0.833 260 S HN 0.282 nan 8.310 nan 0.000 0.466 261 L N 1.551 122.605 121.223 -0.281 0.000 2.072 261 L HA 0.227 4.566 4.340 -0.002 0.000 0.205 261 L C 2.094 178.825 176.870 -0.232 0.000 1.079 261 L CA 1.491 56.179 54.840 -0.254 0.000 0.752 261 L CB -0.643 41.178 42.059 -0.395 0.000 0.906 261 L HN 0.393 nan 8.230 nan 0.000 0.436 262 I N -0.835 119.564 120.570 -0.285 0.000 2.179 262 I HA -0.315 3.854 4.170 -0.002 0.000 0.242 262 I C 2.621 178.693 176.117 -0.076 0.000 1.088 262 I CA 1.258 62.439 61.300 -0.198 0.000 1.357 262 I CB -0.290 37.602 38.000 -0.180 0.000 1.051 262 I HN 0.253 nan 8.210 nan 0.000 0.409 263 R N 0.889 121.366 120.500 -0.039 0.000 2.211 263 R HA -0.167 4.172 4.340 -0.002 0.000 0.240 263 R C 2.138 178.457 176.300 0.030 0.000 1.144 263 R CA 1.369 57.490 56.100 0.035 0.000 0.992 263 R CB -0.063 30.226 30.300 -0.018 0.000 0.869 263 R HN 0.295 nan 8.270 nan 0.000 0.462 264 R N -1.082 119.412 120.500 -0.011 0.000 2.280 264 R HA 0.140 4.478 4.340 -0.002 0.000 0.195 264 R C 1.693 178.008 176.300 0.026 0.000 0.935 264 R CA 0.447 56.554 56.100 0.012 0.000 1.033 264 R CB 0.277 30.578 30.300 0.002 0.000 0.964 264 R HN 0.290 nan 8.270 nan 0.000 0.489 265 M N -0.314 119.281 119.600 -0.008 0.000 2.557 265 M HA 0.095 4.574 4.480 -0.002 0.000 0.262 265 M C 0.148 176.432 176.300 -0.027 0.000 1.168 265 M CA 0.500 55.798 55.300 -0.002 0.000 1.194 265 M CB 0.352 32.930 32.600 -0.037 0.000 1.311 265 M HN -0.102 nan 8.290 nan 0.000 0.489 266 I N 1.834 122.302 120.570 -0.171 0.000 2.532 266 I HA 0.021 4.190 4.170 -0.002 0.000 0.302 266 I C -0.625 175.587 176.117 0.158 0.000 1.176 266 I CA 0.244 61.335 61.300 -0.349 0.000 1.975 266 I CB -1.042 36.594 38.000 -0.607 0.000 1.536 266 I HN -0.132 nan 8.210 nan 0.000 0.919 267 V N 4.701 124.840 119.914 0.376 0.000 2.407 267 V HA 0.480 4.599 4.120 -0.002 0.000 0.291 267 V C 1.222 177.542 176.094 0.377 0.000 1.018 267 V CA -0.373 62.137 62.300 0.349 0.000 0.842 267 V CB 1.344 33.287 31.823 0.201 0.000 0.996 267 V HN 0.665 nan 8.190 nan 0.000 0.426 268 A N 3.942 126.947 122.820 0.307 0.000 1.870 268 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 268 A C 1.198 178.808 177.584 0.043 0.000 1.224 268 A CA 2.042 54.151 52.037 0.120 0.000 0.650 268 A CB -0.450 18.605 19.000 0.091 0.000 0.836 268 A HN 0.878 nan 8.150 nan 0.000 0.454 269 D N -0.437 119.999 120.400 0.060 0.000 2.382 269 D HA 0.258 4.897 4.640 -0.002 0.000 0.259 269 D C -1.599 174.730 176.300 0.048 0.000 1.224 269 D CA -1.783 52.237 54.000 0.033 0.000 0.894 269 D CB 0.947 41.767 40.800 0.034 0.000 1.127 269 D HN 0.055 nan 8.370 nan 0.000 0.487 270 P HA -0.184 nan 4.420 nan 0.000 0.214 270 P C 1.494 178.815 177.300 0.036 0.000 1.162 270 P CA 1.198 64.317 63.100 0.031 0.000 0.879 270 P CB -0.120 31.578 31.700 -0.002 0.000 0.786 271 M N -0.379 119.235 119.600 0.023 0.000 2.202 271 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 271 M C 1.745 178.063 176.300 0.031 0.000 1.063 271 M CA 1.920 57.233 55.300 0.022 0.000 1.097 271 M CB -1.463 31.146 32.600 0.015 0.000 1.382 271 M HN -0.245 nan 8.290 nan 0.000 0.413 272 Q N 0.690 120.514 119.800 0.039 0.000 2.415 272 Q HA 0.222 4.561 4.340 -0.002 0.000 0.206 272 Q C -0.099 175.938 176.000 0.061 0.000 0.946 272 Q CA 0.259 56.090 55.803 0.047 0.000 0.951 272 Q CB -0.085 28.683 28.738 0.050 0.000 1.026 272 Q HN 0.568 nan 8.270 nan 0.000 0.510 273 R N -0.012 120.529 120.500 0.067 0.000 2.540 273 R HA 0.374 4.713 4.340 -0.002 0.000 0.287 273 R C -0.468 175.870 176.300 0.064 0.000 0.980 273 R CA -0.742 55.407 56.100 0.083 0.000 0.966 273 R CB 0.840 31.210 30.300 0.117 0.000 1.106 273 R HN 0.286 nan 8.270 nan 0.000 0.480 274 I N 2.709 123.315 120.570 0.061 0.000 2.872 274 I HA -0.035 4.134 4.170 -0.002 0.000 0.291 274 I C 0.239 176.382 176.117 0.045 0.000 1.216 274 I CA 0.470 61.798 61.300 0.047 0.000 1.424 274 I CB 0.869 38.894 38.000 0.041 0.000 1.351 274 I HN 0.769 nan 8.210 nan 0.000 0.592 275 T N 4.884 119.458 114.554 0.033 0.000 2.897 275 T HA 0.336 4.684 4.350 -0.002 0.000 0.278 275 T C 1.474 176.188 174.700 0.022 0.000 0.981 275 T CA -0.864 61.252 62.100 0.028 0.000 0.973 275 T CB 1.263 70.145 68.868 0.023 0.000 1.092 275 T HN 0.464 nan 8.240 nan 0.000 0.543 276 I N 0.409 120.995 120.570 0.027 0.000 2.226 276 I HA -0.139 4.029 4.170 -0.002 0.000 0.245 276 I C 2.537 178.646 176.117 -0.013 0.000 1.100 276 I CA 1.657 62.970 61.300 0.022 0.000 1.374 276 I CB -1.095 36.961 38.000 0.093 0.000 1.057 276 I HN 0.717 nan 8.210 nan 0.000 0.413 277 Q N -0.047 119.761 119.800 0.013 0.000 2.424 277 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 277 Q C 1.864 177.871 176.000 0.013 0.000 0.933 277 Q CA 0.248 56.058 55.803 0.012 0.000 0.929 277 Q CB 0.267 29.025 28.738 0.034 0.000 1.037 277 Q HN 0.526 nan 8.270 nan 0.000 0.511 278 E N 0.919 121.127 120.200 0.013 0.000 2.204 278 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 278 E C 1.695 178.304 176.600 0.015 0.000 0.989 278 E CA 0.542 56.956 56.400 0.023 0.000 0.824 278 E CB 0.188 29.904 29.700 0.026 0.000 0.756 278 E HN 0.309 nan 8.360 nan 0.000 0.477 279 I N -0.132 120.420 120.570 -0.032 0.000 2.296 279 I HA -0.131 4.038 4.170 -0.002 0.000 0.242 279 I C 2.525 178.515 176.117 -0.211 0.000 1.087 279 I CA 0.517 61.752 61.300 -0.107 0.000 1.393 279 I CB -0.197 37.693 38.000 -0.183 0.000 1.093 279 I HN -0.037 nan 8.210 nan 0.000 0.421 280 R N 1.294 121.658 120.500 -0.225 0.000 2.397 280 R HA -0.158 4.181 4.340 -0.002 0.000 0.213 280 R C 2.104 178.521 176.300 0.196 0.000 1.102 280 R CA 0.833 56.888 56.100 -0.076 0.000 1.040 280 R CB -0.124 30.183 30.300 0.012 0.000 0.844 280 R HN 0.376 nan 8.270 nan 0.000 0.478 281 R N -0.513 120.070 120.500 0.140 0.000 2.404 281 R HA 0.036 4.375 4.340 -0.002 0.000 0.237 281 R C -0.560 175.852 176.300 0.186 0.000 0.907 281 R CA -0.127 56.067 56.100 0.156 0.000 1.063 281 R CB 0.176 30.534 30.300 0.096 0.000 1.134 281 R HN -0.005 nan 8.270 nan 0.000 0.529 282 D N 1.951 122.488 120.400 0.228 0.000 2.425 282 D HA 0.090 4.729 4.640 -0.002 0.000 0.247 282 D C -1.637 174.849 176.300 0.310 0.000 1.147 282 D CA -1.605 52.545 54.000 0.251 0.000 0.879 282 D CB 1.727 42.685 40.800 0.264 0.000 1.179 282 D HN -0.075 nan 8.370 nan 0.000 0.456 283 P HA -0.161 nan 4.420 nan 0.000 0.211 283 P C 0.956 178.386 177.300 0.216 0.000 1.181 283 P CA 1.067 64.278 63.100 0.184 0.000 0.929 283 P CB -0.137 31.656 31.700 0.156 0.000 0.789 284 W N -0.351 121.006 121.300 0.095 0.000 2.302 284 W HA -0.305 4.353 4.660 -0.002 0.000 0.320 284 W C 2.265 178.855 176.519 0.117 0.000 1.241 284 W CA 1.665 59.059 57.345 0.082 0.000 1.264 284 W CB -1.248 28.257 29.460 0.076 0.000 1.154 284 W HN -0.126 nan 8.180 nan 0.000 0.483 285 F N 2.012 122.261 119.950 0.498 0.000 2.027 285 F HA -0.357 4.169 4.527 -0.002 0.000 0.297 285 F C 1.952 177.808 175.800 0.092 0.000 1.129 285 F CA 2.793 61.027 58.000 0.391 0.000 1.195 285 F CB -1.352 37.869 39.000 0.369 0.000 0.960 285 F HN -0.092 nan 8.300 nan 0.000 0.485 286 N N -0.139 118.466 118.700 -0.159 0.000 2.348 286 N HA -0.106 4.633 4.740 -0.002 0.000 0.185 286 N C 0.088 175.407 175.510 -0.318 0.000 1.019 286 N CA 0.684 53.541 53.050 -0.322 0.000 0.880 286 N CB -0.306 38.158 38.487 -0.040 0.000 0.965 286 N HN 0.084 nan 8.380 nan 0.000 0.437 287 V N 2.042 121.774 119.914 -0.304 0.000 2.843 287 V HA -0.168 3.951 4.120 -0.002 0.000 0.305 287 V C 0.754 176.664 176.094 -0.308 0.000 1.120 287 V CA 0.455 62.577 62.300 -0.297 0.000 1.254 287 V CB -0.242 31.350 31.823 -0.385 0.000 0.901 287 V HN 0.540 nan 8.190 nan 0.000 0.503 288 N N 0.573 119.139 118.700 -0.224 0.000 2.661 288 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 288 N C -0.023 175.370 175.510 -0.196 0.000 1.142 288 N CA 0.660 53.596 53.050 -0.190 0.000 0.727 288 N CB -0.956 37.418 38.487 -0.190 0.000 1.099 288 N HN 0.673 nan 8.380 nan 0.000 0.558 289 L N 0.978 122.062 121.223 -0.231 0.000 2.530 289 L HA 0.165 4.504 4.340 -0.002 0.000 0.273 289 L C -1.440 175.336 176.870 -0.157 0.000 1.141 289 L CA -1.239 53.457 54.840 -0.241 0.000 0.905 289 L CB 0.458 42.340 42.059 -0.294 0.000 1.202 289 L HN -0.047 nan 8.230 nan 0.000 0.473 290 P HA -0.067 nan 4.420 nan 0.000 0.273 290 P C 0.078 177.344 177.300 -0.057 0.000 1.252 290 P CA -0.165 62.907 63.100 -0.046 0.000 0.809 290 P CB 0.584 32.316 31.700 0.054 0.000 1.017 291 D N -0.202 120.233 120.400 0.059 0.000 2.096 291 D HA -0.217 4.422 4.640 -0.002 0.000 0.200 291 D C 1.775 178.106 176.300 0.052 0.000 0.980 291 D CA 1.730 55.770 54.000 0.066 0.000 0.860 291 D CB -1.148 39.711 40.800 0.098 0.000 1.005 291 D HN 0.586 nan 8.370 nan 0.000 0.449 292 Y N -0.786 119.492 120.300 -0.036 0.000 2.425 292 Y HA -0.097 4.451 4.550 -0.002 0.000 0.285 292 Y C 1.607 177.494 175.900 -0.021 0.000 1.170 292 Y CA 0.395 58.471 58.100 -0.040 0.000 1.304 292 Y CB -0.273 38.144 38.460 -0.072 0.000 0.972 292 Y HN 0.044 nan 8.280 nan 0.000 0.558 293 L N 0.638 121.517 121.223 -0.573 0.000 2.298 293 L HA 0.150 4.489 4.340 -0.002 0.000 0.209 293 L C 1.216 178.001 176.870 -0.141 0.000 1.084 293 L CA 0.209 54.800 54.840 -0.416 0.000 0.816 293 L CB -0.782 40.968 42.059 -0.514 0.000 0.967 293 L HN 0.135 nan 8.230 nan 0.000 0.460 294 R N 1.015 121.451 120.500 -0.107 0.000 2.587 294 R HA -0.050 4.289 4.340 -0.002 0.000 0.268 294 R C -1.958 174.352 176.300 0.016 0.000 0.978 294 R CA -1.124 54.959 56.100 -0.029 0.000 1.097 294 R CB -0.717 29.570 30.300 -0.023 0.000 0.917 294 R HN 0.028 nan 8.270 nan 0.000 0.414 295 P HA -0.105 nan 4.420 nan 0.000 0.257 295 P C -0.211 177.122 177.300 0.054 0.000 1.189 295 P CA 0.767 63.905 63.100 0.064 0.000 0.780 295 P CB 0.421 32.167 31.700 0.076 0.000 0.772 296 M N 2.710 122.345 119.600 0.059 0.000 2.261 296 M HA 0.124 4.603 4.480 -0.002 0.000 0.205 296 M C 1.645 177.982 176.300 0.061 0.000 0.957 296 M CA 0.801 56.137 55.300 0.060 0.000 1.790 296 M CB 0.216 32.857 32.600 0.068 0.000 1.078 296 M HN 0.400 nan 8.290 nan 0.000 0.868 297 E N -1.552 118.689 120.200 0.069 0.000 2.384 297 E HA 0.081 4.430 4.350 -0.002 0.000 0.274 297 E C -1.006 175.637 176.600 0.072 0.000 1.095 297 E CA 0.002 56.439 56.400 0.062 0.000 1.979 297 E CB 0.489 30.219 29.700 0.049 0.000 2.946 297 E HN 0.483 nan 8.360 nan 0.000 1.059 298 E N 0.601 120.849 120.200 0.080 0.000 7.510 298 E HA -0.035 4.314 4.350 -0.002 0.000 0.317 298 E C -0.654 175.969 176.600 0.038 0.000 0.733 298 E CA 0.796 57.248 56.400 0.087 0.000 1.377 298 E CB -0.943 28.840 29.700 0.138 0.000 0.921 298 E HN 0.315 nan 8.360 nan 0.000 0.263 299 V N 3.763 123.684 119.914 0.012 0.000 2.385 299 V HA 0.069 4.188 4.120 -0.002 0.000 0.269 299 V C 2.038 178.098 176.094 -0.056 0.000 1.043 299 V CA -0.480 61.813 62.300 -0.013 0.000 0.906 299 V CB 1.319 33.131 31.823 -0.020 0.000 0.995 299 V HN 0.544 nan 8.190 nan 0.000 0.467 300 Q N 3.849 123.626 119.800 -0.039 0.000 2.165 300 Q HA -0.224 4.115 4.340 -0.002 0.000 0.215 300 Q C 1.344 177.217 176.000 -0.213 0.000 1.010 300 Q CA 1.806 57.564 55.803 -0.074 0.000 0.896 300 Q CB -0.352 28.412 28.738 0.044 0.000 0.956 300 Q HN 1.321 nan 8.270 nan 0.000 0.413 301 G N 0.526 109.246 108.800 -0.133 0.000 2.894 301 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.247 301 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.247 301 G C -0.178 174.596 174.900 -0.210 0.000 1.442 301 G CA 0.246 45.254 45.100 -0.153 0.000 0.897 301 G HN 0.651 nan 8.290 nan 0.000 0.550 302 S N -0.597 115.021 115.700 -0.137 0.000 2.528 302 S HA 0.460 4.929 4.470 -0.002 0.000 0.277 302 S C -0.007 174.444 174.600 -0.249 0.000 1.297 302 S CA -0.289 57.852 58.200 -0.099 0.000 1.052 302 S CB 0.853 64.035 63.200 -0.031 0.000 0.917 302 S HN 0.810 nan 8.310 nan 0.000 0.492 303 Y N 2.560 122.651 120.300 -0.349 0.000 2.667 303 Y HA 0.503 5.052 4.550 -0.002 0.000 0.340 303 Y C 1.111 176.763 175.900 -0.414 0.000 1.303 303 Y CA -0.298 57.303 58.100 -0.830 0.000 1.769 303 Y CB -0.345 37.618 38.460 -0.829 0.000 1.804 303 Y HN 0.980 nan 8.280 nan 0.000 0.451 304 A N -0.493 122.300 122.820 -0.046 0.000 2.474 304 A HA 0.053 4.372 4.320 -0.002 0.000 0.221 304 A C 1.706 179.379 177.584 0.148 0.000 1.298 304 A CA 0.300 52.370 52.037 0.055 0.000 1.008 304 A CB 0.049 19.068 19.000 0.031 0.000 1.217 304 A HN 0.510 nan 8.150 nan 0.000 0.553 305 D N 1.799 122.359 120.400 0.267 0.000 2.558 305 D HA -0.377 4.262 4.640 -0.002 0.000 0.190 305 D C 1.649 178.031 176.300 0.137 0.000 1.047 305 D CA 4.041 58.161 54.000 0.200 0.000 0.880 305 D CB -0.045 40.863 40.800 0.180 0.000 0.926 305 D HN 1.020 nan 8.370 nan 0.000 0.465 306 S N -2.511 113.290 115.700 0.168 0.000 2.443 306 S HA -0.438 4.031 4.470 -0.002 0.000 0.241 306 S C 1.393 176.042 174.600 0.081 0.000 1.257 306 S CA 1.774 60.041 58.200 0.112 0.000 1.628 306 S CB -2.045 61.202 63.200 0.079 0.000 2.116 306 S HN 0.635 nan 8.310 nan 0.000 0.638 307 R N 1.620 122.159 120.500 0.065 0.000 2.339 307 R HA 0.341 4.680 4.340 -0.002 0.000 0.199 307 R C 2.166 178.484 176.300 0.030 0.000 1.018 307 R CA 1.424 57.547 56.100 0.038 0.000 1.036 307 R CB -0.490 29.823 30.300 0.022 0.000 0.899 307 R HN 0.931 nan 8.270 nan 0.000 0.473 308 I N -5.672 114.925 120.570 0.045 0.000 4.655 308 I HA 0.140 4.309 4.170 -0.002 0.000 0.333 308 I C 1.161 177.331 176.117 0.087 0.000 1.312 308 I CA -0.040 61.279 61.300 0.032 0.000 1.270 308 I CB 0.451 38.416 38.000 -0.058 0.000 1.318 308 I HN -0.260 nan 8.210 nan 0.000 0.456 309 V N 2.351 122.341 119.914 0.127 0.000 3.141 309 V HA -0.112 4.007 4.120 -0.002 0.000 0.265 309 V C 2.571 178.723 176.094 0.097 0.000 1.126 309 V CA 2.064 64.443 62.300 0.132 0.000 1.141 309 V CB -0.419 31.482 31.823 0.131 0.000 0.743 309 V HN 0.688 nan 8.190 nan 0.000 0.492 310 S N -0.200 115.549 115.700 0.081 0.000 2.427 310 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 310 S C 1.789 176.429 174.600 0.068 0.000 1.047 310 S CA 0.173 58.414 58.200 0.069 0.000 0.953 310 S CB -0.237 62.997 63.200 0.056 0.000 0.824 310 S HN 0.524 nan 8.310 nan 0.000 0.502 311 K N 0.992 121.429 120.400 0.061 0.000 2.486 311 K HA 0.275 4.593 4.320 -0.002 0.000 0.194 311 K C 1.649 178.292 176.600 0.072 0.000 1.033 311 K CA 0.168 56.489 56.287 0.057 0.000 1.004 311 K CB -0.280 32.243 32.500 0.039 0.000 0.798 311 K HN 0.352 nan 8.250 nan 0.000 0.495 312 L N -0.220 121.054 121.223 0.085 0.000 1.993 312 L HA -0.093 4.245 4.340 -0.002 0.000 0.206 312 L C 2.498 179.448 176.870 0.133 0.000 1.074 312 L CA 1.508 56.407 54.840 0.099 0.000 0.746 312 L CB -0.860 41.256 42.059 0.095 0.000 0.896 312 L HN 0.302 nan 8.230 nan 0.000 0.435 313 G N -0.536 108.350 108.800 0.142 0.000 2.469 313 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.219 313 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.219 313 G C 1.313 176.290 174.900 0.129 0.000 1.150 313 G CA 0.680 45.883 45.100 0.172 0.000 0.763 313 G HN 0.431 nan 8.290 nan 0.000 0.561 314 E N 0.252 120.510 120.200 0.096 0.000 2.273 314 E HA -0.087 4.262 4.350 -0.002 0.000 0.198 314 E C 2.454 179.099 176.600 0.075 0.000 1.002 314 E CA 0.743 57.188 56.400 0.075 0.000 0.828 314 E CB -0.059 29.680 29.700 0.064 0.000 0.747 314 E HN 0.520 nan 8.360 nan 0.000 0.491 315 A N 0.209 123.086 122.820 0.094 0.000 2.121 315 A HA 0.134 4.453 4.320 -0.002 0.000 0.215 315 A C 1.958 179.609 177.584 0.113 0.000 1.861 315 A CA -0.048 52.045 52.037 0.093 0.000 0.850 315 A CB -0.299 18.757 19.000 0.094 0.000 1.346 315 A HN -0.015 nan 8.150 nan 0.000 0.597 316 M N -0.684 119.021 119.600 0.175 0.000 2.067 316 M HA 0.113 4.592 4.480 -0.002 0.000 0.260 316 M C 1.527 177.927 176.300 0.167 0.000 1.069 316 M CA 1.861 57.330 55.300 0.283 0.000 1.117 316 M CB -0.288 32.604 32.600 0.486 0.000 1.334 316 M HN 0.753 nan 8.290 nan 0.000 0.407 317 G N -1.909 107.024 108.800 0.222 0.000 2.246 317 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.196 317 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.196 317 G C -0.200 174.822 174.900 0.203 0.000 1.180 317 G CA -0.480 44.611 45.100 -0.016 0.000 1.291 317 G HN 0.355 nan 8.290 nan 0.000 0.508 318 F N -0.038 119.989 119.950 0.129 0.000 2.157 318 F HA 0.014 4.540 4.527 -0.002 0.000 0.312 318 F C 1.367 177.279 175.800 0.186 0.000 0.144 318 F CA 2.066 60.205 58.000 0.232 0.000 0.896 318 F CB -1.768 37.435 39.000 0.338 0.000 4.054 318 F HN 1.961 nan 8.300 nan 0.000 0.189 319 S N -1.617 114.391 115.700 0.513 0.000 2.625 319 S HA 0.537 5.006 4.470 -0.002 0.000 0.271 319 S C -0.013 174.724 174.600 0.227 0.000 1.161 319 S CA -0.428 57.946 58.200 0.290 0.000 0.820 319 S CB 2.261 65.600 63.200 0.231 0.000 1.137 319 S HN 0.553 nan 8.310 nan 0.000 0.470 320 E N 1.142 121.432 120.200 0.149 0.000 2.017 320 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 320 E C 1.460 178.114 176.600 0.091 0.000 0.997 320 E CA 1.806 58.269 56.400 0.104 0.000 0.804 320 E CB -0.267 29.481 29.700 0.081 0.000 0.757 320 E HN 0.835 nan 8.360 nan 0.000 0.448 321 D N 0.735 121.197 120.400 0.103 0.000 2.084 321 D HA -0.249 4.390 4.640 -0.002 0.000 0.194 321 D C 2.054 178.423 176.300 0.114 0.000 0.990 321 D CA 1.179 55.233 54.000 0.090 0.000 0.826 321 D CB -0.983 39.870 40.800 0.088 0.000 0.971 321 D HN 0.259 nan 8.370 nan 0.000 0.453 322 Y N 1.031 121.349 120.300 0.030 0.000 2.384 322 Y HA -0.051 4.498 4.550 -0.002 0.000 0.289 322 Y C 2.154 178.050 175.900 -0.006 0.000 1.152 322 Y CA 0.730 58.847 58.100 0.028 0.000 1.258 322 Y CB -0.289 38.214 38.460 0.072 0.000 0.979 322 Y HN -0.020 nan 8.280 nan 0.000 0.549 323 I N -1.537 118.977 120.570 -0.092 0.000 2.296 323 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 323 I C 1.953 177.977 176.117 -0.155 0.000 1.087 323 I CA 0.813 61.989 61.300 -0.207 0.000 1.393 323 I CB -0.209 37.748 38.000 -0.071 0.000 1.093 323 I HN -0.059 nan 8.210 nan 0.000 0.421 324 V N 0.783 120.658 119.914 -0.065 0.000 3.026 324 V HA -0.198 3.921 4.120 -0.002 0.000 0.265 324 V C 2.273 178.319 176.094 -0.080 0.000 1.121 324 V CA 1.313 63.577 62.300 -0.060 0.000 1.142 324 V CB -0.794 31.019 31.823 -0.016 0.000 0.730 324 V HN 0.397 nan 8.190 nan 0.000 0.503 325 E N 0.780 120.928 120.200 -0.086 0.000 2.107 325 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 325 E C 2.251 178.770 176.600 -0.134 0.000 0.982 325 E CA 1.318 57.672 56.400 -0.078 0.000 0.809 325 E CB -0.160 29.527 29.700 -0.023 0.000 0.756 325 E HN 0.582 nan 8.360 nan 0.000 0.459 326 A N 0.958 123.650 122.820 -0.213 0.000 2.235 326 A HA 0.041 4.360 4.320 -0.002 0.000 0.208 326 A C 2.015 179.467 177.584 -0.219 0.000 1.172 326 A CA 0.111 52.009 52.037 -0.233 0.000 0.786 326 A CB -0.378 18.430 19.000 -0.320 0.000 0.804 326 A HN 0.209 nan 8.150 nan 0.000 0.479 327 L N -0.661 120.445 121.223 -0.196 0.000 2.007 327 L HA -0.080 4.259 4.340 -0.002 0.000 0.205 327 L C 2.559 179.301 176.870 -0.214 0.000 1.073 327 L CA 1.178 55.883 54.840 -0.225 0.000 0.744 327 L CB -0.275 41.683 42.059 -0.169 0.000 0.898 327 L HN 0.348 nan 8.230 nan 0.000 0.435 328 R N 0.031 120.442 120.500 -0.148 0.000 2.148 328 R HA -0.012 4.327 4.340 -0.002 0.000 0.227 328 R C 0.826 177.056 176.300 -0.117 0.000 1.103 328 R CA 0.803 56.831 56.100 -0.120 0.000 0.983 328 R CB -0.518 29.733 30.300 -0.081 0.000 0.874 328 R HN 0.407 nan 8.270 nan 0.000 0.451 329 S N 2.542 118.169 115.700 -0.122 0.000 2.962 329 S HA 0.018 4.487 4.470 -0.002 0.000 0.320 329 S C 0.383 174.903 174.600 -0.134 0.000 1.186 329 S CA -0.400 57.735 58.200 -0.109 0.000 1.180 329 S CB 0.278 63.415 63.200 -0.106 0.000 1.491 329 S HN 0.163 nan 8.310 nan 0.000 0.556 330 D N 2.736 123.063 120.400 -0.121 0.000 2.192 330 D HA -0.228 4.410 4.640 -0.002 0.000 0.189 330 D C 0.267 176.487 176.300 -0.135 0.000 1.007 330 D CA 1.308 55.228 54.000 -0.133 0.000 0.859 330 D CB -0.501 40.242 40.800 -0.096 0.000 0.936 330 D HN 0.737 nan 8.370 nan 0.000 0.447 331 E N 1.643 121.780 120.200 -0.104 0.000 2.868 331 E HA -0.096 4.253 4.350 -0.002 0.000 0.246 331 E C 0.153 176.688 176.600 -0.109 0.000 0.962 331 E CA -0.152 56.193 56.400 -0.091 0.000 0.955 331 E CB -0.562 29.094 29.700 -0.073 0.000 0.903 331 E HN 0.168 nan 8.360 nan 0.000 0.524 332 N N 3.724 122.365 118.700 -0.099 0.000 2.102 332 N HA -0.196 4.543 4.740 -0.002 0.000 0.279 332 N C 0.094 175.545 175.510 -0.098 0.000 1.369 332 N CA 0.420 53.411 53.050 -0.098 0.000 1.045 332 N CB -0.083 38.366 38.487 -0.063 0.000 1.470 332 N HN 0.450 nan 8.380 nan 0.000 0.481 333 N N 1.900 120.522 118.700 -0.130 0.000 2.170 333 N HA -0.224 4.515 4.740 -0.002 0.000 0.217 333 N C 0.606 176.049 175.510 -0.111 0.000 1.191 333 N CA 1.542 54.513 53.050 -0.133 0.000 0.891 333 N CB 0.079 38.459 38.487 -0.178 0.000 0.898 333 N HN 0.806 nan 8.380 nan 0.000 0.362 334 E N -1.942 118.176 120.200 -0.137 0.000 2.749 334 E HA 0.183 4.532 4.350 -0.002 0.000 0.157 334 E C -0.661 175.832 176.600 -0.178 0.000 0.887 334 E CA -0.114 56.209 56.400 -0.129 0.000 1.369 334 E CB 0.096 29.728 29.700 -0.113 0.000 1.005 334 E HN 0.209 nan 8.360 nan 0.000 0.469 335 V N -0.148 119.657 119.914 -0.182 0.000 3.245 335 V HA 0.178 4.297 4.120 -0.002 0.000 0.246 335 V C 1.637 177.679 176.094 -0.086 0.000 1.487 335 V CA -0.010 62.173 62.300 -0.194 0.000 1.154 335 V CB 0.577 32.215 31.823 -0.309 0.000 0.971 335 V HN 0.006 nan 8.190 nan 0.000 0.443 336 K N 1.579 121.913 120.400 -0.109 0.000 2.288 336 K HA -0.098 4.220 4.320 -0.002 0.000 0.201 336 K C 1.939 178.595 176.600 0.093 0.000 1.048 336 K CA 1.532 57.774 56.287 -0.075 0.000 0.956 336 K CB -0.033 32.304 32.500 -0.271 0.000 0.746 336 K HN 0.836 nan 8.250 nan 0.000 0.461 337 E N -0.455 119.771 120.200 0.044 0.000 2.358 337 E HA 0.006 4.355 4.350 -0.002 0.000 0.195 337 E C 1.589 178.278 176.600 0.149 0.000 1.010 337 E CA 0.713 57.169 56.400 0.094 0.000 0.856 337 E CB -0.011 29.708 29.700 0.032 0.000 0.795 337 E HN 0.090 nan 8.360 nan 0.000 0.504 338 A N 0.375 123.260 122.820 0.108 0.000 2.067 338 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 338 A C 1.744 179.436 177.584 0.180 0.000 1.156 338 A CA 0.536 52.634 52.037 0.103 0.000 0.683 338 A CB -0.561 18.452 19.000 0.022 0.000 0.808 338 A HN 0.424 nan 8.150 nan 0.000 0.455 339 Y N 1.104 121.479 120.300 0.126 0.000 2.176 339 Y HA -0.143 4.406 4.550 -0.002 0.000 0.291 339 Y C 2.269 178.279 175.900 0.182 0.000 1.122 339 Y CA 1.875 60.070 58.100 0.159 0.000 1.128 339 Y CB -0.343 38.279 38.460 0.270 0.000 1.005 339 Y HN 0.372 nan 8.280 nan 0.000 0.509 340 N N 0.492 119.427 118.700 0.392 0.000 2.091 340 N HA -0.288 4.451 4.740 -0.002 0.000 0.193 340 N C 1.873 177.594 175.510 0.352 0.000 1.021 340 N CA 1.841 55.097 53.050 0.343 0.000 0.862 340 N CB -0.403 38.246 38.487 0.270 0.000 1.018 340 N HN 0.418 nan 8.380 nan 0.000 0.429 341 L N 1.382 122.776 121.223 0.284 0.000 1.993 341 L HA -0.090 4.249 4.340 -0.002 0.000 0.206 341 L C 2.263 179.155 176.870 0.037 0.000 1.074 341 L CA 1.034 55.938 54.840 0.107 0.000 0.746 341 L CB -0.431 41.639 42.059 0.018 0.000 0.896 341 L HN 0.076 nan 8.230 nan 0.000 0.435 342 L N -0.143 121.094 121.223 0.023 0.000 2.051 342 L HA -0.325 4.014 4.340 -0.002 0.000 0.214 342 L C 2.721 179.545 176.870 -0.077 0.000 1.076 342 L CA 1.891 56.714 54.840 -0.028 0.000 0.758 342 L CB -1.193 40.838 42.059 -0.047 0.000 0.890 342 L HN 0.605 nan 8.230 nan 0.000 0.433 343 H N 0.121 119.070 119.070 -0.201 0.000 2.290 343 H HA -0.239 4.315 4.556 -0.002 0.000 0.298 343 H C 2.149 177.435 175.328 -0.070 0.000 1.087 343 H CA 2.094 58.012 56.048 -0.216 0.000 1.291 343 H CB -0.230 29.354 29.762 -0.297 0.000 1.369 343 H HN 0.325 nan 8.280 nan 0.000 0.492 344 E N -0.075 119.790 120.200 -0.559 0.000 2.160 344 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 344 E C 1.706 178.199 176.600 -0.178 0.000 0.991 344 E CA 1.300 57.433 56.400 -0.446 0.000 0.810 344 E CB -0.094 29.584 29.700 -0.037 0.000 0.742 344 E HN 0.754 nan 8.360 nan 0.000 0.466 345 N N -0.258 118.388 118.700 -0.090 0.000 2.300 345 N HA -0.141 4.598 4.740 -0.002 0.000 0.179 345 N C 1.865 177.320 175.510 -0.091 0.000 1.016 345 N CA 0.456 53.478 53.050 -0.047 0.000 0.876 345 N CB -0.007 38.477 38.487 -0.004 0.000 0.979 345 N HN 0.172 nan 8.380 nan 0.000 0.432 346 Q N 0.935 120.665 119.800 -0.117 0.000 2.187 346 Q HA -0.037 4.302 4.340 -0.002 0.000 0.199 346 Q C 2.155 178.096 176.000 -0.099 0.000 0.957 346 Q CA 0.534 56.280 55.803 -0.095 0.000 0.857 346 Q CB 0.276 28.966 28.738 -0.079 0.000 0.929 346 Q HN 0.207 nan 8.270 nan 0.000 0.453 347 V N 1.014 120.835 119.914 -0.154 0.000 2.283 347 V HA -0.195 3.924 4.120 -0.002 0.000 0.243 347 V C 2.040 178.091 176.094 -0.071 0.000 1.039 347 V CA 1.824 64.057 62.300 -0.112 0.000 1.016 347 V CB -0.513 31.210 31.823 -0.166 0.000 0.650 347 V HN 0.558 nan 8.190 nan 0.000 0.449 348 I N -0.387 120.133 120.570 -0.082 0.000 3.010 348 I HA -0.122 4.047 4.170 -0.002 0.000 0.271 348 I C 2.192 178.260 176.117 -0.082 0.000 1.293 348 I CA 1.955 63.223 61.300 -0.054 0.000 1.452 348 I CB -0.613 37.334 38.000 -0.088 0.000 1.082 348 I HN 0.467 nan 8.210 nan 0.000 0.484 349 Q N 1.918 121.665 119.800 -0.088 0.000 2.013 349 Q HA -0.162 4.176 4.340 -0.002 0.000 0.195 349 Q C 2.228 178.180 176.000 -0.079 0.000 0.974 349 Q CA 1.756 57.502 55.803 -0.094 0.000 0.826 349 Q CB -0.519 28.171 28.738 -0.079 0.000 0.895 349 Q HN 0.508 nan 8.270 nan 0.000 0.448 350 E N 0.689 120.858 120.200 -0.052 0.000 2.265 350 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 350 E C 0.853 177.444 176.600 -0.015 0.000 0.996 350 E CA 0.676 57.057 56.400 -0.031 0.000 0.832 350 E CB 0.044 29.735 29.700 -0.016 0.000 0.756 350 E HN 0.354 nan 8.360 nan 0.000 0.491 351 K N 0.294 120.684 120.400 -0.016 0.000 2.665 351 K HA -0.017 4.302 4.320 -0.002 0.000 0.196 351 K C 1.577 178.156 176.600 -0.035 0.000 1.021 351 K CA 0.028 56.324 56.287 0.014 0.000 1.066 351 K CB 0.178 32.711 32.500 0.054 0.000 0.849 351 K HN 0.179 nan 8.250 nan 0.000 0.500 352 L N -0.222 120.940 121.223 -0.101 0.000 2.488 352 L HA -0.054 4.285 4.340 -0.002 0.000 0.186 352 L C 2.361 179.153 176.870 -0.131 0.000 1.124 352 L CA 0.245 54.962 54.840 -0.204 0.000 0.838 352 L CB -0.374 41.536 42.059 -0.248 0.000 1.107 352 L HN 0.161 nan 8.230 nan 0.000 0.494 353 E N 0.083 120.239 120.200 -0.074 0.000 2.005 353 E HA -0.228 4.121 4.350 -0.002 0.000 0.198 353 E C 0.672 177.281 176.600 0.015 0.000 1.010 353 E CA 1.308 57.690 56.400 -0.030 0.000 0.825 353 E CB -0.415 29.281 29.700 -0.007 0.000 0.769 353 E HN 0.422 nan 8.360 nan 0.000 0.456 354 H N 0.000 119.041 119.070 -0.048 0.000 2.539 354 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 354 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 354 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 354 H HN 0.000 nan 8.280 nan 0.000 0.496