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 2hei_1_B DATA FIRST_RESID 17 DATA SEQUENCE KICQFKLVLL GESAVGKSSL VLRFVKGQFH EYQESTIGAA FLTQSVCLXX DATA SEQUENCE TTVKFEIWDT AGQERYHSLA PMYYRGAQAA IVVYDITNQE TFARAKTWVK DATA SEQUENCE ELQRQASPSI VIALAGNKAD LANKRMVEYE EAQAYADDNS LLFMETSAKT DATA SEQUENCE AMNVNDLFLA IAKKLPK 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.581 176.600 -0.032 0.000 0.988 17 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 17 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 18 I N 2.523 123.061 120.570 -0.052 0.000 2.306 18 I HA 0.282 4.452 4.170 0.000 0.000 0.288 18 I C 0.128 176.162 176.117 -0.138 0.000 1.036 18 I CA -0.972 60.281 61.300 -0.078 0.000 1.221 18 I CB 1.204 39.160 38.000 -0.072 0.000 1.385 18 I HN 0.592 nan 8.210 nan 0.000 0.472 19 C N 5.570 124.766 119.300 -0.172 0.000 2.435 19 C HA 0.294 4.755 4.460 0.000 0.000 0.375 19 C C 0.437 175.076 174.990 -0.585 0.000 1.281 19 C CA -0.359 58.432 59.018 -0.380 0.000 1.963 19 C CB 0.481 28.059 27.740 -0.269 0.000 2.490 19 C HN 0.630 nan 8.230 nan 0.000 0.557 20 Q N 2.753 122.106 119.800 -0.744 0.000 2.333 20 Q HA 0.642 4.982 4.340 0.000 0.000 0.267 20 Q C -1.740 173.791 176.000 -0.782 0.000 1.012 20 Q CA -0.138 55.318 55.803 -0.579 0.000 0.824 20 Q CB 1.323 29.896 28.738 -0.274 0.000 1.290 20 Q HN 0.705 nan 8.270 nan 0.000 0.449 21 F N 1.034 120.942 119.950 -0.070 0.000 2.603 21 F HA 0.472 4.999 4.527 0.001 0.000 0.317 21 F C 0.044 175.896 175.800 0.088 0.000 1.066 21 F CA -0.928 57.074 58.000 0.003 0.000 0.941 21 F CB 1.593 40.610 39.000 0.028 0.000 1.291 21 F HN 0.351 nan 8.300 nan 0.000 0.472 22 K N 2.249 122.801 120.400 0.254 0.000 2.185 22 K HA 0.726 5.046 4.320 0.000 0.000 0.269 22 K C -1.813 174.874 176.600 0.144 0.000 0.987 22 K CA -0.489 55.864 56.287 0.110 0.000 0.865 22 K CB 1.339 33.755 32.500 -0.140 0.000 1.090 22 K HN 0.781 nan 8.250 nan 0.000 0.450 23 L N 5.297 126.631 121.223 0.184 0.000 2.386 23 L HA 0.541 4.881 4.340 0.000 0.000 0.271 23 L C -1.217 175.741 176.870 0.147 0.000 0.993 23 L CA -0.896 54.034 54.840 0.150 0.000 0.819 23 L CB 1.961 44.122 42.059 0.170 0.000 1.294 23 L HN 0.565 nan 8.230 nan 0.000 0.414 24 V N 2.366 122.341 119.914 0.101 0.000 2.628 24 V HA 0.622 4.742 4.120 0.000 0.000 0.306 24 V C -0.808 175.355 176.094 0.115 0.000 1.045 24 V CA -0.744 61.674 62.300 0.195 0.000 0.905 24 V CB 1.757 33.735 31.823 0.258 0.000 0.997 24 V HN 0.643 nan 8.190 nan 0.000 0.436 25 L N 5.231 126.537 121.223 0.138 0.000 2.282 25 L HA 0.715 5.055 4.340 0.000 0.000 0.288 25 L C -0.504 176.322 176.870 -0.074 0.000 1.033 25 L CA -0.033 54.820 54.840 0.023 0.000 0.807 25 L CB 1.409 43.500 42.059 0.052 0.000 1.209 25 L HN 0.598 nan 8.230 nan 0.000 0.423 26 L N 2.513 123.619 121.223 -0.194 0.000 2.323 26 L HA 1.046 5.387 4.340 0.000 0.000 0.265 26 L C 0.305 176.841 176.870 -0.558 0.000 1.012 26 L CA -0.551 53.988 54.840 -0.503 0.000 0.820 26 L CB 1.893 43.628 42.059 -0.540 0.000 1.334 26 L HN 0.633 nan 8.230 nan 0.000 0.427 27 G N 0.026 108.203 108.800 -1.039 0.000 2.345 27 G HA2 0.295 4.255 3.960 0.000 0.000 0.310 27 G HA3 0.295 4.255 3.960 0.000 0.000 0.310 27 G C -1.528 173.087 174.900 -0.475 0.000 1.476 27 G CA -0.967 43.769 45.100 -0.606 0.000 0.978 27 G HN 0.597 nan 8.290 nan 0.000 0.656 28 E N 0.289 120.505 120.200 0.027 0.000 2.415 28 E HA 0.447 4.797 4.350 0.000 0.000 0.262 28 E C 1.026 177.665 176.600 0.065 0.000 1.038 28 E CA 0.603 57.119 56.400 0.193 0.000 0.921 28 E CB 0.844 30.703 29.700 0.264 0.000 0.950 28 E HN 0.780 nan 8.360 nan 0.000 0.438 29 S N 2.765 118.512 115.700 0.078 0.000 2.558 29 S HA 0.259 4.729 4.470 0.000 0.000 0.293 29 S C 0.416 175.052 174.600 0.060 0.000 1.292 29 S CA 0.710 58.940 58.200 0.050 0.000 1.063 29 S CB -0.274 62.958 63.200 0.055 0.000 0.831 29 S HN 1.162 nan 8.310 nan 0.000 0.499 30 A N 2.031 124.881 122.820 0.050 0.000 3.250 30 A HA -0.181 4.139 4.320 0.000 0.000 0.256 30 A C 1.269 178.887 177.584 0.057 0.000 1.231 30 A CA 1.192 53.264 52.037 0.058 0.000 1.193 30 A CB -2.876 16.164 19.000 0.067 0.000 1.149 30 A HN 1.889 nan 8.150 nan 0.000 0.930 31 V N -3.544 116.399 119.914 0.049 0.000 2.871 31 V HA 0.484 4.604 4.120 0.000 0.000 0.256 31 V C 1.974 178.080 176.094 0.020 0.000 1.082 31 V CA 1.715 64.040 62.300 0.042 0.000 1.105 31 V CB -0.220 31.634 31.823 0.050 0.000 0.713 31 V HN 2.511 nan 8.190 nan 0.000 0.473 32 G N -0.110 108.708 108.800 0.030 0.000 2.151 32 G HA2 -0.187 3.773 3.960 0.000 0.000 0.140 32 G HA3 -0.187 3.773 3.960 0.000 0.000 0.140 32 G C 0.550 175.477 174.900 0.045 0.000 1.020 32 G CA 0.243 45.371 45.100 0.046 0.000 0.688 32 G HN 0.449 nan 8.290 nan 0.000 0.500 33 K N 0.650 121.065 120.400 0.025 0.000 2.001 33 K HA -0.119 4.201 4.320 0.000 0.000 0.214 33 K C 2.618 179.261 176.600 0.073 0.000 1.050 33 K CA 1.979 58.284 56.287 0.029 0.000 0.934 33 K CB -0.302 32.197 32.500 -0.002 0.000 0.718 33 K HN 0.323 nan 8.250 nan 0.000 0.443 34 S N 0.815 116.557 115.700 0.070 0.000 2.368 34 S HA -0.107 4.363 4.470 0.000 0.000 0.225 34 S C 2.149 176.811 174.600 0.104 0.000 1.030 34 S CA 1.386 59.636 58.200 0.083 0.000 0.999 34 S CB -0.182 63.055 63.200 0.062 0.000 0.844 34 S HN 0.222 nan 8.310 nan 0.000 0.459 35 S N 1.842 117.612 115.700 0.116 0.000 2.370 35 S HA 0.006 4.476 4.470 0.000 0.000 0.226 35 S C 1.807 176.516 174.600 0.181 0.000 1.033 35 S CA 0.946 59.252 58.200 0.177 0.000 1.011 35 S CB -0.441 62.927 63.200 0.279 0.000 0.852 35 S HN 0.346 nan 8.310 nan 0.000 0.457 36 L N 0.931 122.243 121.223 0.148 0.000 2.056 36 L HA -0.085 4.255 4.340 0.000 0.000 0.207 36 L C 2.354 179.363 176.870 0.232 0.000 1.078 36 L CA 0.864 55.803 54.840 0.165 0.000 0.749 36 L CB -0.625 41.506 42.059 0.119 0.000 0.901 36 L HN 0.199 nan 8.230 nan 0.000 0.433 37 V N 0.081 120.125 119.914 0.216 0.000 2.295 37 V HA -0.305 3.815 4.120 0.000 0.000 0.246 37 V C 2.368 178.564 176.094 0.170 0.000 1.049 37 V CA 1.725 64.159 62.300 0.224 0.000 1.024 37 V CB -0.428 31.513 31.823 0.198 0.000 0.648 37 V HN 0.345 nan 8.190 nan 0.000 0.447 38 L N -0.346 120.959 121.223 0.136 0.000 2.083 38 L HA -0.174 4.166 4.340 0.000 0.000 0.209 38 L C 2.743 179.671 176.870 0.098 0.000 1.083 38 L CA 1.572 56.472 54.840 0.099 0.000 0.752 38 L CB -0.551 41.563 42.059 0.091 0.000 0.899 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 R N 0.311 120.896 120.500 0.140 0.000 2.073 39 R HA -0.222 4.118 4.340 0.000 0.000 0.234 39 R C 2.183 178.564 176.300 0.135 0.000 1.134 39 R CA 1.707 57.886 56.100 0.131 0.000 0.952 39 R CB -0.868 29.520 30.300 0.146 0.000 0.850 39 R HN 0.224 nan 8.270 nan 0.000 0.433 40 F N -0.118 119.814 119.950 -0.030 0.000 2.102 40 F HA -0.077 4.450 4.527 0.000 0.000 0.298 40 F C 1.817 177.537 175.800 -0.134 0.000 1.105 40 F CA 1.452 59.367 58.000 -0.142 0.000 1.239 40 F CB -0.460 38.271 39.000 -0.448 0.000 0.991 40 F HN -0.097 nan 8.300 nan 0.000 0.474 41 V N 0.356 120.154 119.914 -0.194 0.000 2.302 41 V HA -0.163 3.957 4.120 0.000 0.000 0.243 41 V C 2.194 178.187 176.094 -0.168 0.000 1.036 41 V CA 1.797 63.937 62.300 -0.267 0.000 1.020 41 V CB -0.445 31.327 31.823 -0.085 0.000 0.657 41 V HN 0.155 nan 8.190 nan 0.000 0.453 42 K N -0.413 119.946 120.400 -0.068 0.000 2.361 42 K HA 0.277 4.597 4.320 0.000 0.000 0.194 42 K C 1.572 178.157 176.600 -0.025 0.000 1.032 42 K CA 0.911 57.178 56.287 -0.033 0.000 1.048 42 K CB 0.551 33.058 32.500 0.011 0.000 0.842 42 K HN 0.550 nan 8.250 nan 0.000 0.526 43 G N 1.493 110.279 108.800 -0.024 0.000 2.175 43 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 43 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 43 G C 0.103 175.007 174.900 0.005 0.000 0.982 43 G CA 0.141 45.236 45.100 -0.009 0.000 0.641 43 G HN 0.373 nan 8.290 nan 0.000 0.527 44 Q N -1.312 118.487 119.800 -0.001 0.000 2.496 44 Q HA 0.775 5.115 4.340 0.000 0.000 0.286 44 Q C -1.526 174.443 176.000 -0.051 0.000 1.103 44 Q CA -0.997 54.772 55.803 -0.057 0.000 0.813 44 Q CB 2.354 31.019 28.738 -0.123 0.000 1.444 44 Q HN 0.363 nan 8.270 nan 0.000 0.443 45 F N 0.555 120.283 119.950 -0.370 0.000 2.561 45 F HA 0.422 4.949 4.527 0.000 0.000 0.313 45 F C -1.537 173.935 175.800 -0.548 0.000 1.126 45 F CA -0.399 57.402 58.000 -0.331 0.000 0.918 45 F CB 1.419 40.318 39.000 -0.167 0.000 1.199 45 F HN 0.549 nan 8.300 nan 0.000 0.444 46 H N 3.456 122.106 119.070 -0.700 0.000 2.800 46 H HA 0.265 4.821 4.556 0.000 0.000 0.322 46 H C -0.746 174.034 175.328 -0.913 0.000 0.979 46 H CA -0.848 54.849 56.048 -0.585 0.000 1.277 46 H CB 1.511 31.114 29.762 -0.264 0.000 1.484 46 H HN 0.645 nan 8.280 nan 0.000 0.512 47 E N 1.912 121.669 120.200 -0.738 0.000 2.418 47 E HA -0.040 4.310 4.350 0.000 0.000 0.261 47 E C -0.269 176.128 176.600 -0.338 0.000 1.070 47 E CA 0.093 56.075 56.400 -0.697 0.000 0.931 47 E CB 0.402 29.788 29.700 -0.522 0.000 0.954 47 E HN 0.774 nan 8.360 nan 0.000 0.439 48 Y N -1.124 119.128 120.300 -0.080 0.000 4.881 48 Y HA -0.383 4.167 4.550 0.000 0.000 0.241 48 Y C 0.582 176.454 175.900 -0.047 0.000 0.985 48 Y CA 0.856 58.937 58.100 -0.032 0.000 1.976 48 Y CB -2.135 36.319 38.460 -0.010 0.000 1.528 48 Y HN 0.650 nan 8.280 nan 0.000 0.581 49 Q N 1.370 121.176 119.800 0.011 0.000 2.396 49 Q HA 0.347 4.687 4.340 0.000 0.000 0.221 49 Q C 0.253 176.258 176.000 0.009 0.000 1.025 49 Q CA -0.717 55.086 55.803 -0.000 0.000 0.946 49 Q CB 0.813 29.526 28.738 -0.041 0.000 1.224 49 Q HN 0.222 nan 8.270 nan 0.000 0.539 50 E N 0.377 120.581 120.200 0.006 0.000 2.442 50 E HA -0.007 4.343 4.350 0.000 0.000 0.262 50 E C -0.828 175.783 176.600 0.018 0.000 1.004 50 E CA 0.392 56.801 56.400 0.015 0.000 0.928 50 E CB 0.614 30.318 29.700 0.006 0.000 0.937 50 E HN 0.563 nan 8.360 nan 0.000 0.446 51 S N 3.181 118.897 115.700 0.028 0.000 4.120 51 S HA 0.194 4.664 4.470 0.000 0.000 0.215 51 S C -0.380 174.239 174.600 0.032 0.000 1.347 51 S CA 0.143 58.362 58.200 0.033 0.000 0.889 51 S CB -0.449 62.774 63.200 0.039 0.000 1.585 51 S HN 0.492 nan 8.310 nan 0.000 0.447 52 T N 0.215 114.787 114.554 0.030 0.000 2.830 52 T HA 0.361 4.712 4.350 0.000 0.000 0.322 52 T C 0.505 175.223 174.700 0.030 0.000 1.501 52 T CA -0.769 61.349 62.100 0.030 0.000 1.036 52 T CB 0.615 69.494 68.868 0.018 0.000 1.379 52 T HN 0.312 nan 8.240 nan 0.000 0.493 53 I N 0.864 121.455 120.570 0.035 0.000 3.793 53 I HA 0.527 4.697 4.170 0.000 0.000 0.315 53 I C 1.582 177.701 176.117 0.002 0.000 1.275 53 I CA 0.261 61.581 61.300 0.033 0.000 1.214 53 I CB -0.288 37.747 38.000 0.059 0.000 1.018 53 I HN 0.946 nan 8.210 nan 0.000 0.439 54 G N 1.508 110.301 108.800 -0.013 0.000 2.179 54 G HA2 -0.096 3.864 3.960 0.000 0.000 0.257 54 G HA3 -0.096 3.864 3.960 0.000 0.000 0.257 54 G C 0.121 174.982 174.900 -0.066 0.000 1.010 54 G CA 0.230 45.309 45.100 -0.034 0.000 0.736 54 G HN 1.161 nan 8.290 nan 0.000 0.513 55 A N -1.911 120.858 122.820 -0.086 0.000 2.589 55 A HA 1.000 5.320 4.320 0.000 0.000 0.296 55 A C 0.884 178.338 177.584 -0.215 0.000 1.062 55 A CA 0.671 52.612 52.037 -0.161 0.000 0.686 55 A CB 0.422 19.329 19.000 -0.154 0.000 1.282 55 A HN 1.726 nan 8.150 nan 0.000 0.404 56 A N 0.741 123.343 122.820 -0.365 0.000 1.908 56 A HA 0.360 4.680 4.320 0.000 0.000 0.218 56 A C 0.574 177.899 177.584 -0.432 0.000 1.181 56 A CA 2.367 54.135 52.037 -0.449 0.000 0.627 56 A CB -0.691 17.956 19.000 -0.588 0.000 0.818 56 A HN 1.859 nan 8.150 nan 0.000 0.445 57 F N -4.726 115.066 119.950 -0.263 0.000 2.713 57 F HA 0.736 5.262 4.527 -0.001 0.000 0.311 57 F C -1.171 174.608 175.800 -0.034 0.000 1.141 57 F CA -1.641 56.250 58.000 -0.182 0.000 0.939 57 F CB 0.828 39.667 39.000 -0.270 0.000 1.325 57 F HN -0.088 nan 8.300 nan 0.000 0.453 58 L N 0.819 122.230 121.223 0.314 0.000 2.333 58 L HA 0.820 5.160 4.340 0.000 0.000 0.263 58 L C -0.714 176.328 176.870 0.285 0.000 1.014 58 L CA -0.830 54.141 54.840 0.218 0.000 0.820 58 L CB 2.778 44.909 42.059 0.121 0.000 1.352 58 L HN 0.814 nan 8.230 nan 0.000 0.421 59 T N 0.754 115.426 114.554 0.196 0.000 2.856 59 T HA 0.661 5.011 4.350 0.000 0.000 0.283 59 T C -0.972 173.762 174.700 0.057 0.000 1.008 59 T CA -0.634 61.572 62.100 0.178 0.000 0.997 59 T CB 2.115 71.086 68.868 0.171 0.000 0.992 59 T HN 0.437 nan 8.240 nan 0.000 0.454 60 Q N 0.746 120.585 119.800 0.065 0.000 2.522 60 Q HA 0.633 4.973 4.340 0.000 0.000 0.285 60 Q C -1.616 174.420 176.000 0.059 0.000 0.982 60 Q CA -0.511 55.218 55.803 -0.123 0.000 0.805 60 Q CB 1.972 30.318 28.738 -0.654 0.000 1.457 60 Q HN 0.650 nan 8.270 nan 0.000 0.394 61 S N 0.200 115.892 115.700 -0.013 0.000 2.648 61 S HA 0.891 5.361 4.470 0.000 0.000 0.305 61 S C -1.237 173.469 174.600 0.178 0.000 1.094 61 S CA -0.625 57.630 58.200 0.091 0.000 0.983 61 S CB 1.751 64.961 63.200 0.017 0.000 1.101 61 S HN 0.428 nan 8.310 nan 0.000 0.514 62 V N 1.082 121.121 119.914 0.208 0.000 2.577 62 V HA 0.351 4.472 4.120 0.000 0.000 0.303 62 V C -0.684 175.483 176.094 0.121 0.000 1.042 62 V CA -0.771 61.667 62.300 0.230 0.000 0.872 62 V CB 1.395 33.437 31.823 0.365 0.000 0.998 62 V HN 1.037 nan 8.190 nan 0.000 0.423 63 C N 6.221 125.578 119.300 0.095 0.000 2.369 63 C HA 0.662 5.122 4.460 0.000 0.000 0.358 63 C C 0.429 175.459 174.990 0.067 0.000 1.274 63 C CA -0.556 58.499 59.018 0.063 0.000 1.935 63 C CB -0.286 27.481 27.740 0.044 0.000 2.431 63 C HN 0.717 nan 8.230 nan 0.000 0.545 68 T N 2.598 117.155 114.554 0.006 0.000 2.767 68 T HA 0.572 4.922 4.350 0.000 0.000 0.288 68 T C 0.106 174.794 174.700 -0.019 0.000 0.963 68 T CA -0.573 61.528 62.100 0.002 0.000 1.019 68 T CB 0.975 69.837 68.868 -0.010 0.000 0.923 68 T HN 0.409 nan 8.240 nan 0.000 0.468 69 V N 4.258 124.160 119.914 -0.019 0.000 2.370 69 V HA 0.449 4.569 4.120 0.000 0.000 0.283 69 V C 0.182 176.157 176.094 -0.199 0.000 1.023 69 V CA -0.807 61.440 62.300 -0.089 0.000 0.857 69 V CB 1.431 33.213 31.823 -0.069 0.000 0.985 69 V HN 0.731 nan 8.190 nan 0.000 0.443 70 K N 4.391 124.652 120.400 -0.232 0.000 2.274 70 K HA 0.596 4.917 4.320 0.000 0.000 0.262 70 K C -1.610 174.887 176.600 -0.172 0.000 0.961 70 K CA -0.505 55.694 56.287 -0.146 0.000 0.833 70 K CB 1.005 33.458 32.500 -0.078 0.000 1.102 70 K HN 0.432 nan 8.250 nan 0.000 0.436 71 F N 2.332 122.416 119.950 0.223 0.000 2.427 71 F HA 0.244 4.771 4.527 0.000 0.000 0.346 71 F C 0.396 176.323 175.800 0.212 0.000 1.120 71 F CA -0.663 57.495 58.000 0.265 0.000 1.033 71 F CB 1.617 40.829 39.000 0.353 0.000 1.126 71 F HN 0.504 nan 8.300 nan 0.000 0.462 72 E N 4.726 125.151 120.200 0.375 0.000 2.081 72 E HA 0.433 4.784 4.350 0.000 0.000 0.281 72 E C -1.077 175.783 176.600 0.432 0.000 0.986 72 E CA -0.282 56.298 56.400 0.299 0.000 0.796 72 E CB 0.612 30.360 29.700 0.080 0.000 1.085 72 E HN 0.562 nan 8.360 nan 0.000 0.398 73 I N 5.014 125.882 120.570 0.497 0.000 2.355 73 I HA 0.266 4.436 4.170 0.000 0.000 0.288 73 I C -0.888 175.595 176.117 0.610 0.000 0.999 73 I CA -0.819 60.783 61.300 0.503 0.000 1.163 73 I CB 0.748 38.983 38.000 0.392 0.000 1.316 73 I HN 0.460 nan 8.210 nan 0.000 0.454 74 W N 5.036 126.478 121.300 0.237 0.000 2.391 74 W HA 0.345 5.005 4.660 -0.001 0.000 0.311 74 W C 0.103 176.778 176.519 0.259 0.000 1.087 74 W CA -0.555 56.953 57.345 0.271 0.000 1.209 74 W CB 0.628 30.244 29.460 0.260 0.000 1.273 74 W HN 0.309 nan 8.180 nan 0.000 0.482 75 D N 0.891 121.531 120.400 0.400 0.000 2.175 75 D HA 0.264 4.904 4.640 0.000 0.000 0.248 75 D C 0.892 177.353 176.300 0.269 0.000 1.047 75 D CA -0.239 53.916 54.000 0.259 0.000 0.883 75 D CB 1.522 42.424 40.800 0.170 0.000 1.180 75 D HN 0.370 nan 8.370 nan 0.000 0.438 76 T N -0.061 114.552 114.554 0.098 0.000 3.092 76 T HA 0.466 4.816 4.350 0.000 0.000 0.258 76 T C 0.738 175.413 174.700 -0.043 0.000 1.031 76 T CA -0.287 61.779 62.100 -0.056 0.000 0.925 76 T CB -0.017 68.701 68.868 -0.249 0.000 1.036 76 T HN 0.426 nan 8.240 nan 0.000 0.544 77 A N 0.676 123.500 122.820 0.007 0.000 2.546 77 A HA 0.525 4.845 4.320 0.000 0.000 0.243 77 A C 1.744 179.350 177.584 0.036 0.000 1.063 77 A CA 0.420 52.465 52.037 0.012 0.000 0.757 77 A CB -1.052 17.966 19.000 0.030 0.000 0.991 77 A HN 1.502 nan 8.150 nan 0.000 0.503 78 G N 1.126 109.950 108.800 0.041 0.000 2.225 78 G HA2 -0.222 3.739 3.960 0.000 0.000 0.254 78 G HA3 -0.222 3.739 3.960 0.000 0.000 0.254 78 G C 0.526 175.497 174.900 0.118 0.000 0.988 78 G CA 0.593 45.736 45.100 0.072 0.000 0.625 78 G HN 0.785 nan 8.290 nan 0.000 0.527 79 Q N -0.435 119.418 119.800 0.088 0.000 2.149 79 Q HA 0.276 4.617 4.340 0.000 0.000 0.221 79 Q C 1.618 177.653 176.000 0.058 0.000 0.807 79 Q CA 0.534 56.431 55.803 0.157 0.000 1.000 79 Q CB 0.654 29.420 28.738 0.047 0.000 1.157 79 Q HN 0.604 nan 8.270 nan 0.000 0.487 80 E N 1.161 121.350 120.200 -0.019 0.000 2.110 80 E HA -0.123 4.228 4.350 0.000 0.000 0.193 80 E C 1.708 178.231 176.600 -0.129 0.000 0.988 80 E CA 1.022 57.408 56.400 -0.024 0.000 0.804 80 E CB 0.026 29.760 29.700 0.056 0.000 0.745 80 E HN 0.213 nan 8.360 nan 0.000 0.458 81 R N -0.371 119.958 120.500 -0.284 0.000 2.152 81 R HA -0.097 4.243 4.340 0.000 0.000 0.232 81 R C 0.251 176.165 176.300 -0.643 0.000 1.117 81 R CA 0.819 56.603 56.100 -0.525 0.000 0.981 81 R CB -0.130 29.677 30.300 -0.822 0.000 0.870 81 R HN 0.219 nan 8.270 nan 0.000 0.451 82 Y N 0.797 120.988 120.300 -0.182 0.000 2.821 82 Y HA 0.132 4.683 4.550 0.001 0.000 0.331 82 Y C 1.010 176.832 175.900 -0.129 0.000 1.251 82 Y CA -0.555 57.483 58.100 -0.102 0.000 1.494 82 Y CB -0.170 38.267 38.460 -0.038 0.000 1.493 82 Y HN 0.047 nan 8.280 nan 0.000 0.496 83 H N -0.516 118.621 119.070 0.111 0.000 2.489 83 H HA -0.128 4.428 4.556 0.000 0.000 0.293 83 H C 1.919 177.284 175.328 0.061 0.000 1.066 83 H CA 1.418 57.515 56.048 0.083 0.000 1.305 83 H CB 0.081 29.863 29.762 0.034 0.000 1.386 83 H HN 0.551 nan 8.280 nan 0.000 0.551 84 S N 0.813 116.623 115.700 0.183 0.000 2.500 84 S HA -0.050 4.420 4.470 0.000 0.000 0.239 84 S C 1.975 176.636 174.600 0.102 0.000 0.989 84 S CA 0.420 58.697 58.200 0.129 0.000 0.951 84 S CB -0.552 62.728 63.200 0.133 0.000 0.759 84 S HN 0.315 nan 8.310 nan 0.000 0.523 85 L N 0.523 121.811 121.223 0.109 0.000 2.492 85 L HA 0.209 4.549 4.340 0.000 0.000 0.223 85 L C 2.860 179.788 176.870 0.097 0.000 1.132 85 L CA 0.489 55.414 54.840 0.141 0.000 0.850 85 L CB -0.690 41.480 42.059 0.185 0.000 0.966 85 L HN 0.414 nan 8.230 nan 0.000 0.454 86 A N 1.336 124.107 122.820 -0.083 0.000 1.892 86 A HA -0.168 4.152 4.320 0.000 0.000 0.218 86 A C -0.086 177.299 177.584 -0.331 0.000 1.188 86 A CA 1.763 53.527 52.037 -0.454 0.000 0.631 86 A CB -1.717 17.031 19.000 -0.420 0.000 0.822 86 A HN 0.260 nan 8.150 nan 0.000 0.447 87 P HA -0.224 nan 4.420 nan 0.000 0.216 87 P C 1.857 179.174 177.300 0.029 0.000 1.157 87 P CA 1.712 64.817 63.100 0.007 0.000 0.880 87 P CB -0.195 31.527 31.700 0.037 0.000 0.791 88 M N -2.752 116.888 119.600 0.066 0.000 2.156 88 M HA -0.162 4.318 4.480 0.000 0.000 0.264 88 M C 1.901 178.202 176.300 0.002 0.000 1.067 88 M CA 1.840 57.180 55.300 0.067 0.000 1.131 88 M CB -0.410 32.257 32.600 0.112 0.000 1.368 88 M HN -0.109 nan 8.290 nan 0.000 0.416 89 Y N -0.770 119.520 120.300 -0.016 0.000 2.263 89 Y HA -0.215 4.336 4.550 0.001 0.000 0.292 89 Y C 1.889 177.777 175.900 -0.019 0.000 1.130 89 Y CA 1.557 59.652 58.100 -0.007 0.000 1.179 89 Y CB -0.320 38.174 38.460 0.057 0.000 0.998 89 Y HN 0.264 nan 8.280 nan 0.000 0.532 90 Y N -0.487 119.854 120.300 0.068 0.000 2.519 90 Y HA 0.088 4.638 4.550 0.000 0.000 0.287 90 Y C 1.348 177.200 175.900 -0.081 0.000 1.128 90 Y CA -0.305 57.788 58.100 -0.011 0.000 1.282 90 Y CB -0.648 37.841 38.460 0.048 0.000 1.027 90 Y HN -0.123 nan 8.280 nan 0.000 0.551 91 R N 0.808 121.336 120.500 0.047 0.000 2.458 91 R HA 0.206 4.546 4.340 0.000 0.000 0.303 91 R C 1.046 177.283 176.300 -0.105 0.000 1.013 91 R CA 1.064 57.155 56.100 -0.014 0.000 1.026 91 R CB -0.231 30.059 30.300 -0.016 0.000 0.948 91 R HN 0.607 nan 8.270 nan 0.000 0.417 92 G N 2.316 111.078 108.800 -0.064 0.000 2.148 92 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 92 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 92 G C -0.007 174.831 174.900 -0.105 0.000 0.981 92 G CA 0.258 45.309 45.100 -0.081 0.000 0.670 92 G HN 0.895 nan 8.290 nan 0.000 0.528 93 A N -0.801 121.958 122.820 -0.102 0.000 2.331 93 A HA 0.753 5.074 4.320 0.000 0.000 0.283 93 A C 0.870 178.440 177.584 -0.024 0.000 1.142 93 A CA 0.372 52.356 52.037 -0.088 0.000 0.812 93 A CB 0.701 19.645 19.000 -0.093 0.000 1.074 93 A HN 0.300 nan 8.150 nan 0.000 0.497 94 Q N 0.381 120.195 119.800 0.022 0.000 2.317 94 Q HA 0.485 4.825 4.340 0.000 0.000 0.220 94 Q C 0.212 176.183 176.000 -0.048 0.000 0.873 94 Q CA 1.064 56.872 55.803 0.007 0.000 0.936 94 Q CB 0.935 29.717 28.738 0.073 0.000 1.105 94 Q HN 0.929 nan 8.270 nan 0.000 0.520 95 A N -0.388 122.418 122.820 -0.023 0.000 2.606 95 A HA 0.930 5.250 4.320 0.000 0.000 0.293 95 A C -1.601 175.941 177.584 -0.070 0.000 1.082 95 A CA -0.261 51.745 52.037 -0.052 0.000 0.685 95 A CB 1.413 20.406 19.000 -0.010 0.000 1.284 95 A HN 0.071 nan 8.150 nan 0.000 0.408 96 A N 0.463 123.218 122.820 -0.109 0.000 2.549 96 A HA 0.765 5.085 4.320 0.000 0.000 0.297 96 A C -1.358 176.144 177.584 -0.137 0.000 1.061 96 A CA -0.323 51.648 52.037 -0.111 0.000 0.690 96 A CB 0.927 19.842 19.000 -0.142 0.000 1.287 96 A HN 0.867 nan 8.150 nan 0.000 0.402 97 I N 1.843 122.331 120.570 -0.137 0.000 2.389 97 I HA 0.416 4.586 4.170 0.000 0.000 0.288 97 I C -0.799 175.264 176.117 -0.090 0.000 0.999 97 I CA -0.972 60.235 61.300 -0.155 0.000 1.129 97 I CB 1.985 39.830 38.000 -0.260 0.000 1.288 97 I HN 0.324 nan 8.210 nan 0.000 0.444 98 V N 7.225 127.122 119.914 -0.029 0.000 2.370 98 V HA 0.363 4.483 4.120 0.000 0.000 0.279 98 V C 0.091 176.233 176.094 0.079 0.000 1.029 98 V CA -0.625 61.687 62.300 0.020 0.000 0.870 98 V CB 1.622 33.512 31.823 0.112 0.000 0.984 98 V HN 0.396 nan 8.190 nan 0.000 0.451 99 V N 6.163 126.099 119.914 0.037 0.000 2.483 99 V HA 0.595 4.715 4.120 0.000 0.000 0.295 99 V C -0.486 175.712 176.094 0.174 0.000 1.035 99 V CA -0.649 61.681 62.300 0.050 0.000 0.896 99 V CB 1.372 33.175 31.823 -0.033 0.000 0.986 99 V HN 0.882 nan 8.190 nan 0.000 0.447 100 Y N 0.786 121.145 120.300 0.098 0.000 2.662 100 Y HA 0.846 5.396 4.550 0.000 0.000 0.335 100 Y C -0.847 175.113 175.900 0.100 0.000 1.066 100 Y CA -1.510 56.666 58.100 0.127 0.000 1.116 100 Y CB 1.538 40.125 38.460 0.213 0.000 1.308 100 Y HN 0.522 nan 8.280 nan 0.000 0.502 101 D N 1.475 121.950 120.400 0.124 0.000 2.344 101 D HA 0.180 4.820 4.640 0.000 0.000 0.239 101 D C 0.681 177.054 176.300 0.121 0.000 1.064 101 D CA -0.721 53.295 54.000 0.026 0.000 0.829 101 D CB 1.269 42.118 40.800 0.081 0.000 1.129 101 D HN 0.791 nan 8.370 nan 0.000 0.506 102 I N 1.549 122.119 120.570 0.000 0.000 2.756 102 I HA -0.078 4.092 4.170 0.000 0.000 0.262 102 I C 1.404 177.587 176.117 0.111 0.000 1.225 102 I CA 1.338 62.709 61.300 0.118 0.000 1.472 102 I CB -0.414 37.620 38.000 0.057 0.000 1.094 102 I HN 0.360 nan 8.210 nan 0.000 0.454 103 T N -1.771 112.830 114.554 0.079 0.000 3.129 103 T HA 0.084 4.434 4.350 0.000 0.000 0.251 103 T C 0.622 175.370 174.700 0.081 0.000 1.117 103 T CA -0.131 62.009 62.100 0.067 0.000 1.034 103 T CB -0.484 68.413 68.868 0.048 0.000 0.968 103 T HN 0.440 nan 8.240 nan 0.000 0.526 104 N N 0.796 119.566 118.700 0.116 0.000 2.581 104 N HA 0.128 4.869 4.740 0.000 0.000 0.279 104 N C 0.569 176.167 175.510 0.146 0.000 1.124 104 N CA -0.246 52.873 53.050 0.116 0.000 0.833 104 N CB 2.049 40.605 38.487 0.115 0.000 1.338 104 N HN 0.103 nan 8.380 nan 0.000 0.533 105 Q N 2.243 122.107 119.800 0.106 0.000 2.167 105 Q HA -0.069 4.272 4.340 0.000 0.000 0.202 105 Q C 1.293 177.364 176.000 0.119 0.000 0.970 105 Q CA 1.833 57.701 55.803 0.108 0.000 0.855 105 Q CB -0.320 28.455 28.738 0.062 0.000 0.911 105 Q HN 0.726 nan 8.270 nan 0.000 0.438 106 E N 0.390 120.642 120.200 0.087 0.000 2.153 106 E HA -0.188 4.162 4.350 0.000 0.000 0.194 106 E C 2.010 178.661 176.600 0.086 0.000 0.988 106 E CA 2.005 58.442 56.400 0.062 0.000 0.811 106 E CB -0.418 29.312 29.700 0.050 0.000 0.746 106 E HN 0.825 nan 8.360 nan 0.000 0.466 107 T N -1.502 113.143 114.554 0.151 0.000 2.867 107 T HA -0.143 4.207 4.350 0.000 0.000 0.268 107 T C 1.852 176.686 174.700 0.224 0.000 1.057 107 T CA 1.048 63.277 62.100 0.215 0.000 1.136 107 T CB -0.655 68.374 68.868 0.268 0.000 0.874 107 T HN 0.179 nan 8.240 nan 0.000 0.466 108 F N 2.730 122.663 119.950 -0.029 0.000 2.128 108 F HA 0.294 4.821 4.527 0.000 0.000 0.295 108 F C 2.663 178.289 175.800 -0.289 0.000 1.100 108 F CA 0.640 58.428 58.000 -0.352 0.000 1.260 108 F CB -0.990 37.667 39.000 -0.572 0.000 1.009 108 F HN 0.255 nan 8.300 nan 0.000 0.476 109 A N 0.995 123.650 122.820 -0.275 0.000 1.917 109 A HA -0.227 4.093 4.320 0.000 0.000 0.219 109 A C 2.336 179.744 177.584 -0.292 0.000 1.182 109 A CA 1.773 53.607 52.037 -0.339 0.000 0.633 109 A CB -0.663 18.251 19.000 -0.144 0.000 0.819 109 A HN 0.359 nan 8.150 nan 0.000 0.448 110 R N -0.672 119.749 120.500 -0.132 0.000 2.092 110 R HA -0.004 4.336 4.340 0.000 0.000 0.231 110 R C 2.453 178.787 176.300 0.058 0.000 1.119 110 R CA 1.291 57.361 56.100 -0.051 0.000 0.970 110 R CB -1.238 29.139 30.300 0.127 0.000 0.864 110 R HN 0.538 nan 8.270 nan 0.000 0.440 111 A N 1.787 124.648 122.820 0.069 0.000 1.986 111 A HA -0.216 4.104 4.320 0.000 0.000 0.220 111 A C 2.042 179.621 177.584 -0.009 0.000 1.171 111 A CA 1.675 53.792 52.037 0.133 0.000 0.640 111 A CB -0.320 18.707 19.000 0.045 0.000 0.811 111 A HN 0.290 nan 8.150 nan 0.000 0.451 112 K N -0.698 119.516 120.400 -0.310 0.000 2.097 112 K HA -0.113 4.207 4.320 0.000 0.000 0.205 112 K C 2.286 178.822 176.600 -0.107 0.000 1.050 112 K CA 1.685 57.813 56.287 -0.266 0.000 0.938 112 K CB -0.494 31.701 32.500 -0.508 0.000 0.718 112 K HN 0.747 nan 8.250 nan 0.000 0.442 113 T N -1.057 113.392 114.554 -0.175 0.000 2.720 113 T HA -0.183 4.167 4.350 0.000 0.000 0.268 113 T C 1.661 176.262 174.700 -0.166 0.000 1.037 113 T CA 0.748 62.707 62.100 -0.236 0.000 1.144 113 T CB -0.300 68.316 68.868 -0.419 0.000 0.864 113 T HN 0.304 nan 8.240 nan 0.000 0.444 114 W N 0.980 122.283 121.300 0.005 0.000 2.476 114 W HA 0.138 4.798 4.660 0.000 0.000 0.281 114 W C 2.468 179.007 176.519 0.033 0.000 1.230 114 W CA -0.095 57.284 57.345 0.058 0.000 1.287 114 W CB -0.611 28.898 29.460 0.081 0.000 1.108 114 W HN 0.195 nan 8.180 nan 0.000 0.567 115 V N 1.000 121.049 119.914 0.226 0.000 2.295 115 V HA -0.315 3.805 4.120 0.000 0.000 0.246 115 V C 2.275 178.413 176.094 0.073 0.000 1.049 115 V CA 1.911 64.290 62.300 0.131 0.000 1.024 115 V CB -0.712 31.207 31.823 0.160 0.000 0.648 115 V HN 0.084 nan 8.190 nan 0.000 0.447 116 K N -0.183 120.249 120.400 0.053 0.000 2.057 116 K HA -0.240 4.080 4.320 0.000 0.000 0.207 116 K C 2.233 178.850 176.600 0.028 0.000 1.049 116 K CA 1.768 58.063 56.287 0.014 0.000 0.931 116 K CB -0.220 32.266 32.500 -0.024 0.000 0.714 116 K HN 0.569 nan 8.250 nan 0.000 0.440 117 E N 1.319 121.553 120.200 0.057 0.000 2.085 117 E HA -0.207 4.143 4.350 0.000 0.000 0.194 117 E C 2.016 178.717 176.600 0.168 0.000 0.994 117 E CA 0.991 57.469 56.400 0.129 0.000 0.801 117 E CB -0.029 29.798 29.700 0.211 0.000 0.743 117 E HN 0.205 nan 8.360 nan 0.000 0.453 118 L N 0.451 121.731 121.223 0.094 0.000 2.012 118 L HA -0.245 4.095 4.340 0.000 0.000 0.210 118 L C 2.771 179.609 176.870 -0.053 0.000 1.073 118 L CA 1.612 56.393 54.840 -0.098 0.000 0.748 118 L CB -0.400 41.559 42.059 -0.168 0.000 0.891 118 L HN 0.219 nan 8.230 nan 0.000 0.431 119 Q N -0.488 119.300 119.800 -0.020 0.000 2.170 119 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 119 Q C 2.317 178.317 176.000 0.001 0.000 0.976 119 Q CA 1.374 57.164 55.803 -0.021 0.000 0.858 119 Q CB -0.066 28.659 28.738 -0.022 0.000 0.907 119 Q HN 0.463 nan 8.270 nan 0.000 0.433 120 R N -0.223 120.291 120.500 0.024 0.000 2.127 120 R HA -0.014 4.326 4.340 0.000 0.000 0.217 120 R C 1.716 178.054 176.300 0.064 0.000 1.074 120 R CA 0.966 57.087 56.100 0.035 0.000 0.991 120 R CB 0.226 30.545 30.300 0.033 0.000 0.895 120 R HN 0.270 nan 8.270 nan 0.000 0.450 121 Q N -0.927 118.938 119.800 0.109 0.000 2.288 121 Q HA 0.290 4.630 4.340 0.000 0.000 0.256 121 Q C -0.076 176.051 176.000 0.212 0.000 0.835 121 Q CA -0.170 55.740 55.803 0.179 0.000 0.958 121 Q CB 1.351 30.254 28.738 0.276 0.000 1.125 121 Q HN 0.139 nan 8.270 nan 0.000 0.513 122 A N 0.861 123.744 122.820 0.104 0.000 2.257 122 A HA 0.479 4.799 4.320 0.000 0.000 0.289 122 A C 0.121 177.709 177.584 0.008 0.000 1.095 122 A CA -0.416 51.630 52.037 0.016 0.000 0.836 122 A CB 0.641 19.478 19.000 -0.271 0.000 1.111 122 A HN 0.104 nan 8.150 nan 0.000 0.497 123 S N 1.179 116.879 115.700 0.001 0.000 2.558 123 S HA 0.136 4.606 4.470 0.000 0.000 0.291 123 S C -1.612 172.976 174.600 -0.020 0.000 1.306 123 S CA -0.130 58.069 58.200 -0.001 0.000 1.056 123 S CB 0.265 63.464 63.200 -0.002 0.000 0.836 123 S HN 0.533 nan 8.310 nan 0.000 0.504 124 P HA -0.042 nan 4.420 nan 0.000 0.225 124 P C 1.055 178.338 177.300 -0.029 0.000 1.148 124 P CA 0.659 63.747 63.100 -0.021 0.000 0.779 124 P CB -0.019 31.673 31.700 -0.012 0.000 0.780 125 S N -1.634 114.050 115.700 -0.027 0.000 2.593 125 S HA 0.055 4.526 4.470 0.000 0.000 0.217 125 S C 0.794 175.365 174.600 -0.049 0.000 0.966 125 S CA -0.401 57.780 58.200 -0.031 0.000 0.914 125 S CB -0.967 62.222 63.200 -0.018 0.000 0.776 125 S HN 0.099 nan 8.310 nan 0.000 0.523 126 I N 2.755 123.290 120.570 -0.059 0.000 2.710 126 I HA 0.067 4.237 4.170 0.000 0.000 0.286 126 I C -0.570 175.495 176.117 -0.086 0.000 1.181 126 I CA -0.156 61.096 61.300 -0.079 0.000 1.430 126 I CB 0.780 38.716 38.000 -0.107 0.000 1.367 126 I HN -0.012 nan 8.210 nan 0.000 0.577 127 V N 8.874 128.731 119.914 -0.095 0.000 2.406 127 V HA 0.296 4.416 4.120 0.000 0.000 0.272 127 V C 0.245 176.279 176.094 -0.100 0.000 1.043 127 V CA -0.242 62.001 62.300 -0.095 0.000 0.915 127 V CB 0.952 32.713 31.823 -0.103 0.000 0.988 127 V HN 0.435 nan 8.190 nan 0.000 0.466 128 I N 4.474 124.990 120.570 -0.091 0.000 2.406 128 I HA 0.741 4.911 4.170 0.000 0.000 0.290 128 I C 0.241 176.314 176.117 -0.074 0.000 0.999 128 I CA -0.440 60.807 61.300 -0.087 0.000 1.124 128 I CB 1.794 39.750 38.000 -0.074 0.000 1.289 128 I HN 0.649 nan 8.210 nan 0.000 0.441 129 A N 6.318 129.086 122.820 -0.086 0.000 2.356 129 A HA 0.841 5.161 4.320 0.000 0.000 0.323 129 A C -1.290 176.294 177.584 -0.000 0.000 1.119 129 A CA -0.542 51.455 52.037 -0.067 0.000 0.790 129 A CB 1.663 20.564 19.000 -0.165 0.000 1.273 129 A HN 0.604 nan 8.150 nan 0.000 0.452 130 L N 1.692 122.978 121.223 0.104 0.000 2.305 130 L HA 0.750 5.090 4.340 0.000 0.000 0.284 130 L C 0.014 177.053 176.870 0.281 0.000 1.013 130 L CA -0.075 54.920 54.840 0.258 0.000 0.819 130 L CB 1.356 43.648 42.059 0.388 0.000 1.227 130 L HN 0.843 nan 8.230 nan 0.000 0.417 131 A N 3.757 126.675 122.820 0.164 0.000 2.291 131 A HA 0.695 5.016 4.320 0.000 0.000 0.311 131 A C 0.213 177.702 177.584 -0.159 0.000 1.224 131 A CA -0.126 51.902 52.037 -0.015 0.000 0.821 131 A CB 0.707 19.630 19.000 -0.130 0.000 1.172 131 A HN 0.869 nan 8.150 nan 0.000 0.494 132 G N 2.399 111.047 108.800 -0.253 0.000 2.519 132 G HA2 0.368 4.328 3.960 0.000 0.000 0.306 132 G HA3 0.368 4.328 3.960 0.000 0.000 0.306 132 G C -0.003 174.627 174.900 -0.450 0.000 0.965 132 G CA -0.247 44.363 45.100 -0.817 0.000 1.291 132 G HN 0.711 nan 8.290 nan 0.000 0.450 133 N N 1.176 119.621 118.700 -0.425 0.000 2.458 133 N HA 0.282 5.022 4.740 0.000 0.000 0.271 133 N C 0.747 176.159 175.510 -0.164 0.000 1.210 133 N CA -0.563 52.354 53.050 -0.221 0.000 0.978 133 N CB 0.495 38.889 38.487 -0.155 0.000 1.206 133 N HN 0.471 nan 8.380 nan 0.000 0.536 134 K N -0.963 119.364 120.400 -0.122 0.000 3.192 134 K HA -0.196 4.124 4.320 0.000 0.000 0.278 134 K C 0.188 176.740 176.600 -0.080 0.000 1.164 134 K CA 0.622 56.852 56.287 -0.095 0.000 0.816 134 K CB -2.137 30.330 32.500 -0.055 0.000 1.256 134 K HN 0.509 nan 8.250 nan 0.000 0.497 135 A N 1.479 124.246 122.820 -0.088 0.000 2.172 135 A HA -0.163 4.157 4.320 0.000 0.000 0.216 135 A C 1.901 179.454 177.584 -0.052 0.000 1.154 135 A CA 1.507 53.511 52.037 -0.054 0.000 0.701 135 A CB -0.242 18.730 19.000 -0.047 0.000 0.789 135 A HN 0.605 nan 8.150 nan 0.000 0.465 136 D N 0.207 120.560 120.400 -0.077 0.000 2.310 136 D HA -0.115 4.525 4.640 0.000 0.000 0.212 136 D C 0.857 177.129 176.300 -0.047 0.000 0.965 136 D CA 0.616 54.572 54.000 -0.073 0.000 0.879 136 D CB -0.294 40.441 40.800 -0.109 0.000 0.921 136 D HN 0.492 nan 8.370 nan 0.000 0.510 137 L N 0.895 122.095 121.223 -0.038 0.000 3.035 137 L HA 0.363 4.703 4.340 0.000 0.000 0.232 137 L C 1.889 178.757 176.870 -0.004 0.000 1.341 137 L CA -0.472 54.359 54.840 -0.016 0.000 1.177 137 L CB 0.380 42.434 42.059 -0.008 0.000 1.555 137 L HN -0.057 nan 8.230 nan 0.000 0.473 138 A N 0.303 123.119 122.820 -0.007 0.000 2.019 138 A HA -0.139 4.181 4.320 0.000 0.000 0.219 138 A C 1.702 179.290 177.584 0.006 0.000 1.164 138 A CA 1.173 53.212 52.037 0.002 0.000 0.644 138 A CB -0.265 18.732 19.000 -0.005 0.000 0.805 138 A HN 0.579 nan 8.150 nan 0.000 0.449 139 N N -0.052 118.650 118.700 0.003 0.000 2.485 139 N HA 0.005 4.745 4.740 0.000 0.000 0.199 139 N C 0.101 175.619 175.510 0.013 0.000 1.236 139 N CA 0.619 53.673 53.050 0.007 0.000 0.852 139 N CB 0.128 38.618 38.487 0.005 0.000 1.018 139 N HN 0.578 nan 8.380 nan 0.000 0.457 140 K N 0.041 120.451 120.400 0.016 0.000 2.589 140 K HA 0.128 4.448 4.320 0.000 0.000 0.198 140 K C 0.164 176.781 176.600 0.028 0.000 1.114 140 K CA -0.398 55.903 56.287 0.022 0.000 1.070 140 K CB 1.314 33.829 32.500 0.025 0.000 0.860 140 K HN 0.004 nan 8.250 nan 0.000 0.536 141 R N 1.596 122.113 120.500 0.027 0.000 2.538 141 R HA 0.048 4.388 4.340 0.000 0.000 0.282 141 R C 0.379 176.700 176.300 0.034 0.000 1.009 141 R CA 0.580 56.702 56.100 0.037 0.000 1.063 141 R CB 0.440 30.763 30.300 0.040 0.000 0.945 141 R HN 0.067 nan 8.270 nan 0.000 0.414 142 M N 3.742 123.366 119.600 0.041 0.000 2.249 142 M HA 0.144 4.624 4.480 0.000 0.000 0.318 142 M C -0.596 175.705 176.300 0.001 0.000 0.930 142 M CA 0.111 55.427 55.300 0.026 0.000 1.080 142 M CB 0.918 33.540 32.600 0.037 0.000 1.797 142 M HN 0.240 nan 8.290 nan 0.000 0.619 143 V N 2.742 122.657 119.914 0.001 0.000 2.347 143 V HA 0.253 4.373 4.120 0.000 0.000 0.280 143 V C 0.145 176.172 176.094 -0.111 0.000 1.021 143 V CA -0.861 61.364 62.300 -0.125 0.000 0.847 143 V CB 1.539 33.282 31.823 -0.134 0.000 0.990 143 V HN 0.146 nan 8.190 nan 0.000 0.444 144 E N 3.083 123.181 120.200 -0.170 0.000 2.366 144 E HA 0.000 4.350 4.350 0.000 0.000 0.266 144 E C 0.532 177.095 176.600 -0.061 0.000 1.015 144 E CA 0.033 56.391 56.400 -0.071 0.000 0.906 144 E CB 0.785 30.446 29.700 -0.066 0.000 0.979 144 E HN 0.717 nan 8.360 nan 0.000 0.443 145 Y N 3.522 123.811 120.300 -0.018 0.000 2.193 145 Y HA -0.290 4.261 4.550 0.000 0.000 0.285 145 Y C 1.587 177.501 175.900 0.024 0.000 1.166 145 Y CA 2.147 60.302 58.100 0.092 0.000 1.181 145 Y CB 0.412 38.954 38.460 0.138 0.000 0.976 145 Y HN 0.497 nan 8.280 nan 0.000 0.520 146 E N -0.008 120.299 120.200 0.179 0.000 2.152 146 E HA -0.174 4.176 4.350 0.000 0.000 0.192 146 E C 2.044 178.624 176.600 -0.035 0.000 0.983 146 E CA 1.242 57.701 56.400 0.097 0.000 0.818 146 E CB -0.180 29.574 29.700 0.090 0.000 0.758 146 E HN 0.638 nan 8.360 nan 0.000 0.467 147 E N 0.378 120.510 120.200 -0.114 0.000 2.072 147 E HA -0.155 4.196 4.350 0.000 0.000 0.191 147 E C 1.960 178.441 176.600 -0.197 0.000 0.985 147 E CA 0.996 57.311 56.400 -0.142 0.000 0.801 147 E CB -0.080 29.496 29.700 -0.206 0.000 0.750 147 E HN 0.240 nan 8.360 nan 0.000 0.452 148 A N 0.737 123.264 122.820 -0.488 0.000 1.877 148 A HA -0.247 4.074 4.320 0.000 0.000 0.216 148 A C 2.153 179.299 177.584 -0.730 0.000 1.186 148 A CA 1.778 53.425 52.037 -0.651 0.000 0.620 148 A CB -0.674 17.758 19.000 -0.948 0.000 0.822 148 A HN 0.324 nan 8.150 nan 0.000 0.443 149 Q N -0.105 119.294 119.800 -0.668 0.000 2.084 149 Q HA -0.025 4.316 4.340 0.000 0.000 0.202 149 Q C 2.045 177.968 176.000 -0.128 0.000 0.978 149 Q CA 2.235 57.839 55.803 -0.332 0.000 0.844 149 Q CB -0.606 28.152 28.738 0.034 0.000 0.898 149 Q HN 0.540 nan 8.270 nan 0.000 0.426 150 A N -0.524 122.258 122.820 -0.062 0.000 1.902 150 A HA -0.198 4.122 4.320 0.000 0.000 0.217 150 A C 2.043 179.624 177.584 -0.004 0.000 1.181 150 A CA 1.546 53.577 52.037 -0.011 0.000 0.623 150 A CB -1.202 17.808 19.000 0.016 0.000 0.818 150 A HN 0.653 nan 8.150 nan 0.000 0.443 151 Y N 0.783 121.030 120.300 -0.088 0.000 2.128 151 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 151 Y C 2.613 178.458 175.900 -0.092 0.000 1.154 151 Y CA 1.409 59.468 58.100 -0.067 0.000 1.149 151 Y CB -0.619 37.845 38.460 0.007 0.000 0.976 151 Y HN 0.305 nan 8.280 nan 0.000 0.505 152 A N 0.221 122.892 122.820 -0.248 0.000 1.902 152 A HA -0.198 4.122 4.320 0.000 0.000 0.217 152 A C 1.954 179.416 177.584 -0.204 0.000 1.181 152 A CA 2.015 53.899 52.037 -0.254 0.000 0.623 152 A CB -0.903 18.038 19.000 -0.097 0.000 0.818 152 A HN 0.557 nan 8.150 nan 0.000 0.443 153 D N 0.375 120.697 120.400 -0.130 0.000 2.117 153 D HA -0.123 4.517 4.640 0.000 0.000 0.197 153 D C 1.174 177.402 176.300 -0.121 0.000 0.987 153 D CA 1.461 55.409 54.000 -0.087 0.000 0.829 153 D CB -0.511 40.265 40.800 -0.039 0.000 0.961 153 D HN 0.380 nan 8.370 nan 0.000 0.460 154 D N 0.014 120.319 120.400 -0.159 0.000 2.309 154 D HA -0.061 4.579 4.640 0.000 0.000 0.212 154 D C 1.006 177.184 176.300 -0.202 0.000 0.968 154 D CA 0.608 54.515 54.000 -0.155 0.000 0.882 154 D CB -0.118 40.600 40.800 -0.137 0.000 0.918 154 D HN 0.232 nan 8.370 nan 0.000 0.503 155 N N -0.417 118.107 118.700 -0.294 0.000 2.200 155 N HA 0.015 4.756 4.740 0.000 0.000 0.224 155 N C -0.495 174.902 175.510 -0.189 0.000 1.179 155 N CA 0.060 52.940 53.050 -0.283 0.000 0.877 155 N CB 0.910 39.107 38.487 -0.483 0.000 1.072 155 N HN -0.213 nan 8.380 nan 0.000 0.519 156 S N 0.777 116.388 115.700 -0.147 0.000 3.614 156 S HA -0.165 4.305 4.470 0.000 0.000 0.360 156 S C 0.145 174.692 174.600 -0.088 0.000 1.023 156 S CA 0.500 58.642 58.200 -0.096 0.000 1.114 156 S CB -1.783 61.371 63.200 -0.076 0.000 0.907 156 S HN 0.332 nan 8.310 nan 0.000 0.470 157 L N 0.256 121.418 121.223 -0.102 0.000 2.360 157 L HA 0.580 4.920 4.340 0.000 0.000 0.271 157 L C 0.763 177.631 176.870 -0.004 0.000 1.057 157 L CA -0.970 53.834 54.840 -0.059 0.000 0.803 157 L CB 0.586 42.608 42.059 -0.061 0.000 1.207 157 L HN 0.141 nan 8.230 nan 0.000 0.445 158 L N 1.963 123.189 121.223 0.004 0.000 2.426 158 L HA 0.287 4.627 4.340 0.000 0.000 0.271 158 L C -0.665 176.277 176.870 0.120 0.000 1.169 158 L CA 0.259 55.115 54.840 0.026 0.000 0.836 158 L CB 0.623 42.662 42.059 -0.034 0.000 1.112 158 L HN 0.398 nan 8.230 nan 0.000 0.465 159 F N 4.248 124.170 119.950 -0.047 0.000 2.574 159 F HA 0.686 5.213 4.527 0.000 0.000 0.313 159 F C -0.924 174.847 175.800 -0.047 0.000 1.130 159 F CA -0.875 57.099 58.000 -0.044 0.000 0.936 159 F CB 1.456 40.429 39.000 -0.045 0.000 1.219 159 F HN 0.302 nan 8.300 nan 0.000 0.445 160 M N 3.972 123.087 119.600 -0.808 0.000 2.569 160 M HA 0.368 4.848 4.480 0.000 0.000 0.279 160 M C -1.139 174.649 176.300 -0.853 0.000 1.253 160 M CA -0.809 53.985 55.300 -0.844 0.000 0.867 160 M CB 2.884 35.271 32.600 -0.355 0.000 1.727 160 M HN 0.502 nan 8.290 nan 0.000 0.467 161 E N 1.462 121.324 120.200 -0.562 0.000 2.313 161 E HA 0.487 4.838 4.350 0.000 0.000 0.272 161 E C -0.587 175.904 176.600 -0.183 0.000 1.038 161 E CA -0.218 56.026 56.400 -0.259 0.000 0.863 161 E CB 1.637 31.332 29.700 -0.008 0.000 1.060 161 E HN 0.675 nan 8.360 nan 0.000 0.402 162 T N -1.329 113.126 114.554 -0.165 0.000 2.901 162 T HA 0.501 4.851 4.350 0.000 0.000 0.293 162 T C -0.530 174.095 174.700 -0.124 0.000 1.084 162 T CA -0.937 61.083 62.100 -0.133 0.000 1.008 162 T CB 1.796 70.584 68.868 -0.133 0.000 1.170 162 T HN 0.217 nan 8.240 nan 0.000 0.509 163 S N -0.078 115.551 115.700 -0.119 0.000 2.774 163 S HA 0.584 5.054 4.470 0.000 0.000 0.297 163 S C 1.234 175.726 174.600 -0.180 0.000 1.143 163 S CA -0.163 57.943 58.200 -0.158 0.000 1.090 163 S CB 0.434 63.534 63.200 -0.167 0.000 1.019 163 S HN 1.119 nan 8.310 nan 0.000 0.482 164 A N 5.040 127.751 122.820 -0.181 0.000 1.940 164 A HA -0.104 4.216 4.320 0.000 0.000 0.219 164 A C 2.028 179.287 177.584 -0.541 0.000 1.176 164 A CA 1.885 53.816 52.037 -0.176 0.000 0.631 164 A CB -0.511 18.486 19.000 -0.005 0.000 0.814 164 A HN 0.820 nan 8.150 nan 0.000 0.446 165 K N -0.629 119.209 120.400 -0.936 0.000 2.026 165 K HA -0.163 4.157 4.320 0.000 0.000 0.208 165 K C 1.954 178.175 176.600 -0.631 0.000 1.048 165 K CA 2.026 57.450 56.287 -1.438 0.000 0.929 165 K CB -0.217 31.703 32.500 -0.968 0.000 0.713 165 K HN 0.638 nan 8.250 nan 0.000 0.439 166 T N -3.679 110.663 114.554 -0.354 0.000 3.044 166 T HA 0.350 4.700 4.350 0.000 0.000 0.250 166 T C 0.992 175.621 174.700 -0.119 0.000 1.081 166 T CA 0.504 62.493 62.100 -0.184 0.000 1.040 166 T CB 0.502 69.291 68.868 -0.131 0.000 0.962 166 T HN 0.323 nan 8.240 nan 0.000 0.506 167 A N 0.876 123.621 122.820 -0.124 0.000 3.383 167 A HA -0.190 4.130 4.320 0.000 0.000 0.264 167 A C 0.623 178.186 177.584 -0.035 0.000 1.154 167 A CA 0.866 52.874 52.037 -0.049 0.000 1.179 167 A CB -2.748 16.247 19.000 -0.008 0.000 1.133 167 A HN 0.752 nan 8.150 nan 0.000 0.933 168 M N 0.593 120.156 119.600 -0.061 0.000 2.338 168 M HA 0.126 4.606 4.480 0.000 0.000 0.360 168 M C 0.952 177.222 176.300 -0.049 0.000 1.547 168 M CA 1.761 57.030 55.300 -0.051 0.000 1.001 168 M CB -0.329 32.232 32.600 -0.065 0.000 2.008 168 M HN 0.581 nan 8.290 nan 0.000 0.464 169 N N 1.683 120.364 118.700 -0.031 0.000 2.863 169 N HA -0.189 4.551 4.740 0.000 0.000 0.245 169 N C 0.477 175.972 175.510 -0.024 0.000 1.001 169 N CA 1.062 54.089 53.050 -0.038 0.000 0.901 169 N CB -1.652 36.789 38.487 -0.077 0.000 1.124 169 N HN 0.547 nan 8.380 nan 0.000 0.582 170 V N 0.753 120.679 119.914 0.020 0.000 2.255 170 V HA -0.151 3.969 4.120 0.000 0.000 0.243 170 V C 2.027 178.219 176.094 0.164 0.000 1.038 170 V CA 2.033 64.380 62.300 0.079 0.000 1.008 170 V CB -0.309 31.588 31.823 0.124 0.000 0.645 170 V HN 0.305 nan 8.190 nan 0.000 0.449 171 N N 0.660 119.482 118.700 0.204 0.000 2.149 171 N HA -0.174 4.566 4.740 0.000 0.000 0.188 171 N C 1.467 177.083 175.510 0.177 0.000 1.019 171 N CA 1.654 54.871 53.050 0.278 0.000 0.857 171 N CB -0.523 38.122 38.487 0.262 0.000 0.997 171 N HN 0.472 nan 8.380 nan 0.000 0.426 172 D N 0.092 120.545 120.400 0.089 0.000 2.264 172 D HA -0.069 4.571 4.640 0.000 0.000 0.208 172 D C 1.968 178.259 176.300 -0.015 0.000 0.966 172 D CA 0.153 54.179 54.000 0.044 0.000 0.864 172 D CB -0.177 40.632 40.800 0.015 0.000 0.933 172 D HN 0.157 nan 8.370 nan 0.000 0.499 173 L N -0.293 120.883 121.223 -0.079 0.000 2.027 173 L HA -0.078 4.262 4.340 0.000 0.000 0.206 173 L C 1.897 178.578 176.870 -0.316 0.000 1.074 173 L CA 1.538 56.240 54.840 -0.230 0.000 0.745 173 L CB -0.715 41.136 42.059 -0.346 0.000 0.898 173 L HN -0.123 nan 8.230 nan 0.000 0.433 174 F N -1.168 118.576 119.950 -0.344 0.000 2.234 174 F HA -0.168 4.359 4.527 0.000 0.000 0.299 174 F C 2.231 178.003 175.800 -0.046 0.000 1.087 174 F CA 1.249 58.989 58.000 -0.433 0.000 1.340 174 F CB -0.630 37.788 39.000 -0.971 0.000 1.031 174 F HN 0.165 nan 8.300 nan 0.000 0.500 175 L N 0.643 121.978 121.223 0.187 0.000 2.017 175 L HA -0.135 4.205 4.340 0.000 0.000 0.208 175 L C 2.398 179.335 176.870 0.113 0.000 1.073 175 L CA 2.038 56.989 54.840 0.186 0.000 0.745 175 L CB -1.186 40.957 42.059 0.140 0.000 0.894 175 L HN 0.046 nan 8.230 nan 0.000 0.432 176 A N -0.384 122.457 122.820 0.035 0.000 1.933 176 A HA -0.165 4.155 4.320 0.000 0.000 0.218 176 A C 2.261 179.845 177.584 -0.001 0.000 1.175 176 A CA 2.044 54.083 52.037 0.002 0.000 0.628 176 A CB -0.875 18.102 19.000 -0.038 0.000 0.814 176 A HN 0.546 nan 8.150 nan 0.000 0.444 177 I N -0.270 120.288 120.570 -0.020 0.000 2.179 177 I HA -0.267 3.903 4.170 0.000 0.000 0.242 177 I C 2.994 179.176 176.117 0.109 0.000 1.088 177 I CA 1.035 62.330 61.300 -0.010 0.000 1.357 177 I CB -0.420 37.505 38.000 -0.125 0.000 1.051 177 I HN 0.341 nan 8.210 nan 0.000 0.409 178 A N 0.894 123.883 122.820 0.283 0.000 1.917 178 A HA -0.262 4.058 4.320 0.000 0.000 0.219 178 A C 2.293 179.921 177.584 0.073 0.000 1.182 178 A CA 1.860 54.032 52.037 0.225 0.000 0.633 178 A CB -0.545 18.626 19.000 0.285 0.000 0.819 178 A HN 0.365 nan 8.150 nan 0.000 0.448 179 K N -0.728 119.712 120.400 0.067 0.000 2.211 179 K HA -0.071 4.249 4.320 0.000 0.000 0.203 179 K C 1.599 178.200 176.600 0.002 0.000 1.050 179 K CA 1.071 57.378 56.287 0.034 0.000 0.945 179 K CB -0.021 32.499 32.500 0.033 0.000 0.732 179 K HN 0.222 nan 8.250 nan 0.000 0.451 180 K N 0.586 120.976 120.400 -0.017 0.000 2.361 180 K HA 0.109 4.429 4.320 0.000 0.000 0.196 180 K C 0.928 177.478 176.600 -0.082 0.000 1.039 180 K CA 0.265 56.526 56.287 -0.043 0.000 1.001 180 K CB 0.045 32.517 32.500 -0.048 0.000 0.795 180 K HN 0.112 nan 8.250 nan 0.000 0.495 181 L N 2.819 123.959 121.223 -0.138 0.000 2.472 181 L HA 0.109 4.449 4.340 0.000 0.000 0.260 181 L C -1.858 174.922 176.870 -0.149 0.000 1.209 181 L CA -1.740 52.930 54.840 -0.284 0.000 0.817 181 L CB 0.064 41.716 42.059 -0.678 0.000 1.106 181 L HN -0.016 nan 8.230 nan 0.000 0.479 182 P HA 0.185 nan 4.420 nan 0.000 0.275 182 P C -1.222 176.167 177.300 0.148 0.000 1.227 182 P CA -0.251 62.877 63.100 0.045 0.000 0.781 182 P CB 0.931 32.677 31.700 0.076 0.000 0.906 183 K N 0.000 120.458 120.400 0.096 0.000 2.780 183 K HA 0.000 4.320 4.320 0.000 0.000 0.191 183 K CA 0.000 56.344 56.287 0.095 0.000 0.838 183 K CB 0.000 32.536 32.500 0.060 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543