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 3kcq_1_C DATA FIRST_RESID 3 DATA SEQUENCE KELRVGVLIS GRGSNLEALA KAFSTEESSV VISCVISNNA EARGLLIAQS DATA SEQUENCE YGIPTFVVKR KPLDIEHIST VLREHDVDLV CLAGFMSILP EKFVTDWHHK DATA SEQUENCE IINIHPSLLP SFKGLNAQEQ AYKAGVKIAG CTLHYVYQEL DAGPIIMQAA DATA SEQUENCE VPVLREDTAE SLASRILAAE HVCYPKGVKL IAQDKIKLCD DGTVQCTGED DATA SEQUENCE ELFLFQENF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.584 176.600 -0.026 0.000 0.988 3 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 4 E N -0.531 119.645 120.200 -0.040 0.000 2.256 4 E HA 0.228 4.579 4.350 0.001 0.000 0.198 4 E C 0.208 176.782 176.600 -0.044 0.000 0.908 4 E CA -0.087 56.293 56.400 -0.034 0.000 0.915 4 E CB 0.404 30.088 29.700 -0.026 0.000 0.890 4 E HN 0.425 nan 8.360 nan 0.000 0.484 5 L N 2.914 124.091 121.223 -0.076 0.000 2.315 5 L HA 0.132 4.472 4.340 0.001 0.000 0.283 5 L C -0.597 176.218 176.870 -0.092 0.000 1.089 5 L CA 0.077 54.867 54.840 -0.083 0.000 0.833 5 L CB 0.386 42.373 42.059 -0.121 0.000 1.170 5 L HN -0.106 nan 8.230 nan 0.000 0.442 6 R N 4.992 125.464 120.500 -0.047 0.000 2.229 6 R HA 0.490 4.830 4.340 0.001 0.000 0.328 6 R C -1.108 175.169 176.300 -0.038 0.000 1.009 6 R CA -0.703 55.378 56.100 -0.032 0.000 0.864 6 R CB 1.278 31.583 30.300 0.008 0.000 1.085 6 R HN 0.385 nan 8.270 nan 0.000 0.453 7 V N 1.841 121.721 119.914 -0.057 0.000 2.495 7 V HA 0.501 4.621 4.120 0.001 0.000 0.298 7 V C 0.395 176.447 176.094 -0.071 0.000 1.031 7 V CA -0.745 61.515 62.300 -0.067 0.000 0.871 7 V CB 2.104 33.877 31.823 -0.083 0.000 0.988 7 V HN 0.930 nan 8.190 nan 0.000 0.432 8 G N 3.581 112.318 108.800 -0.106 0.000 2.343 8 G HA2 0.584 4.544 3.960 0.001 0.000 0.319 8 G HA3 0.584 4.544 3.960 0.001 0.000 0.319 8 G C -1.023 173.786 174.900 -0.152 0.000 1.126 8 G CA -0.340 44.675 45.100 -0.142 0.000 0.889 8 G HN 0.545 nan 8.290 nan 0.000 0.457 9 V N 3.303 123.134 119.914 -0.138 0.000 2.417 9 V HA 0.388 4.508 4.120 0.001 0.000 0.291 9 V C -0.501 175.502 176.094 -0.151 0.000 1.024 9 V CA -0.794 61.422 62.300 -0.140 0.000 0.861 9 V CB 1.399 33.145 31.823 -0.127 0.000 0.985 9 V HN 0.519 nan 8.190 nan 0.000 0.436 10 L N 6.619 127.728 121.223 -0.190 0.000 2.282 10 L HA 0.683 5.024 4.340 0.001 0.000 0.288 10 L C -0.184 176.684 176.870 -0.003 0.000 1.033 10 L CA 0.095 54.774 54.840 -0.268 0.000 0.807 10 L CB 1.351 42.952 42.059 -0.762 0.000 1.209 10 L HN 0.681 nan 8.230 nan 0.000 0.423 11 I N -1.541 119.124 120.570 0.158 0.000 3.074 11 I HA 0.705 4.876 4.170 0.001 0.000 0.310 11 I C -0.057 176.215 176.117 0.258 0.000 1.153 11 I CA -0.451 60.969 61.300 0.199 0.000 0.993 11 I CB 2.422 40.470 38.000 0.079 0.000 1.237 11 I HN 0.331 nan 8.210 nan 0.000 0.443 12 S N 1.001 116.779 115.700 0.131 0.000 2.651 12 S HA 0.447 4.918 4.470 0.001 0.000 0.259 12 S C 0.474 175.084 174.600 0.016 0.000 1.073 12 S CA 0.175 58.397 58.200 0.037 0.000 1.090 12 S CB 1.066 64.227 63.200 -0.065 0.000 1.042 12 S HN 0.990 nan 8.310 nan 0.000 0.581 13 G N 1.132 109.948 108.800 0.026 0.000 3.286 13 G HA2 0.362 4.322 3.960 0.001 0.000 0.166 13 G HA3 0.362 4.322 3.960 0.001 0.000 0.166 13 G C 0.156 175.066 174.900 0.017 0.000 1.155 13 G CA -0.505 44.603 45.100 0.014 0.000 0.871 13 G HN 0.143 nan 8.290 nan 0.000 0.637 14 R N -0.050 120.460 120.500 0.016 0.000 2.280 14 R HA 0.197 4.538 4.340 0.001 0.000 0.207 14 R C 1.503 177.813 176.300 0.018 0.000 1.043 14 R CA 0.769 56.878 56.100 0.015 0.000 1.006 14 R CB 0.041 30.350 30.300 0.015 0.000 0.885 14 R HN 0.908 nan 8.270 nan 0.000 0.467 15 G N 0.608 109.422 108.800 0.023 0.000 2.160 15 G HA2 -0.310 3.651 3.960 0.001 0.000 0.244 15 G HA3 -0.310 3.651 3.960 0.001 0.000 0.244 15 G C 0.735 175.638 174.900 0.005 0.000 1.022 15 G CA 0.527 45.635 45.100 0.012 0.000 0.741 15 G HN 0.354 nan 8.290 nan 0.000 0.508 16 S N -0.194 115.530 115.700 0.039 0.000 2.359 16 S HA -0.150 4.320 4.470 0.001 0.000 0.224 16 S C 2.293 176.913 174.600 0.033 0.000 1.035 16 S CA 1.895 60.136 58.200 0.069 0.000 1.018 16 S CB -0.234 63.082 63.200 0.193 0.000 0.876 16 S HN 0.577 nan 8.310 nan 0.000 0.448 17 N N 1.176 119.935 118.700 0.098 0.000 2.188 17 N HA -0.055 4.686 4.740 0.001 0.000 0.184 17 N C 1.720 177.155 175.510 -0.125 0.000 1.018 17 N CA 1.099 54.188 53.050 0.066 0.000 0.858 17 N CB -0.668 37.908 38.487 0.148 0.000 0.989 17 N HN 0.387 nan 8.380 nan 0.000 0.426 18 L N 2.061 123.212 121.223 -0.119 0.000 2.012 18 L HA -0.149 4.192 4.340 0.001 0.000 0.210 18 L C 2.189 178.938 176.870 -0.202 0.000 1.073 18 L CA 1.821 56.562 54.840 -0.164 0.000 0.748 18 L CB -0.758 41.243 42.059 -0.098 0.000 0.891 18 L HN 0.174 nan 8.230 nan 0.000 0.431 19 E N -0.719 119.386 120.200 -0.159 0.000 2.058 19 E HA -0.251 4.100 4.350 0.001 0.000 0.194 19 E C 2.104 178.542 176.600 -0.270 0.000 0.997 19 E CA 1.238 57.538 56.400 -0.167 0.000 0.801 19 E CB -0.227 29.413 29.700 -0.099 0.000 0.746 19 E HN 0.641 nan 8.360 nan 0.000 0.450 20 A N 0.781 123.401 122.820 -0.335 0.000 1.902 20 A HA -0.170 4.150 4.320 0.001 0.000 0.217 20 A C 2.174 179.517 177.584 -0.402 0.000 1.181 20 A CA 1.201 53.017 52.037 -0.368 0.000 0.623 20 A CB -0.624 18.142 19.000 -0.390 0.000 0.818 20 A HN 0.287 nan 8.150 nan 0.000 0.443 21 L N -0.907 120.064 121.223 -0.421 0.000 2.027 21 L HA -0.162 4.179 4.340 0.001 0.000 0.206 21 L C 3.107 179.593 176.870 -0.640 0.000 1.074 21 L CA 1.116 55.599 54.840 -0.596 0.000 0.745 21 L CB -0.500 41.326 42.059 -0.388 0.000 0.898 21 L HN 0.417 nan 8.230 nan 0.000 0.433 22 A N -0.142 122.381 122.820 -0.495 0.000 1.902 22 A HA -0.252 4.069 4.320 0.001 0.000 0.217 22 A C 2.370 179.556 177.584 -0.664 0.000 1.181 22 A CA 1.932 53.589 52.037 -0.634 0.000 0.623 22 A CB -0.436 17.968 19.000 -0.994 0.000 0.818 22 A HN 0.318 nan 8.150 nan 0.000 0.443 23 K N -0.320 119.777 120.400 -0.505 0.000 2.057 23 K HA -0.077 4.243 4.320 0.001 0.000 0.207 23 K C 2.131 178.590 176.600 -0.234 0.000 1.049 23 K CA 1.211 57.356 56.287 -0.235 0.000 0.931 23 K CB -0.324 32.095 32.500 -0.135 0.000 0.714 23 K HN 0.366 nan 8.250 nan 0.000 0.440 24 A N 0.199 122.773 122.820 -0.410 0.000 1.933 24 A HA -0.106 4.215 4.320 0.001 0.000 0.218 24 A C 1.468 178.892 177.584 -0.268 0.000 1.175 24 A CA 1.253 53.021 52.037 -0.448 0.000 0.628 24 A CB -0.443 18.084 19.000 -0.788 0.000 0.814 24 A HN 0.358 nan 8.150 nan 0.000 0.444 25 F N 0.221 120.108 119.950 -0.106 0.000 2.695 25 F HA 0.111 4.638 4.527 0.001 0.000 0.303 25 F C 2.308 178.068 175.800 -0.067 0.000 1.091 25 F CA 0.094 58.044 58.000 -0.084 0.000 1.300 25 F CB -0.578 38.361 39.000 -0.100 0.000 1.071 25 F HN 0.263 nan 8.300 nan 0.000 0.578 26 S N -1.221 114.516 115.700 0.060 0.000 2.461 26 S HA -0.073 4.397 4.470 0.001 0.000 0.228 26 S C 1.081 175.732 174.600 0.084 0.000 1.005 26 S CA 0.344 58.591 58.200 0.079 0.000 0.942 26 S CB -1.526 61.751 63.200 0.129 0.000 0.776 26 S HN 0.354 nan 8.310 nan 0.000 0.514 27 T N 0.161 114.759 114.554 0.073 0.000 2.939 27 T HA 0.347 4.697 4.350 0.001 0.000 0.312 27 T C 1.191 175.924 174.700 0.055 0.000 1.064 27 T CA 0.399 62.534 62.100 0.059 0.000 1.136 27 T CB 0.377 69.277 68.868 0.053 0.000 1.035 27 T HN 0.523 nan 8.240 nan 0.000 0.538 28 E N 1.041 121.267 120.200 0.043 0.000 2.265 28 E HA 0.070 4.421 4.350 0.001 0.000 0.196 28 E C 1.783 178.402 176.600 0.031 0.000 0.996 28 E CA 1.476 57.898 56.400 0.036 0.000 0.832 28 E CB -1.132 28.585 29.700 0.028 0.000 0.756 28 E HN 1.051 nan 8.360 nan 0.000 0.491 29 E N 0.189 120.408 120.200 0.032 0.000 2.423 29 E HA 0.443 4.793 4.350 0.001 0.000 0.198 29 E C 0.649 177.267 176.600 0.030 0.000 1.038 29 E CA 0.359 56.775 56.400 0.026 0.000 1.011 29 E CB -0.278 29.436 29.700 0.024 0.000 1.118 29 E HN 0.362 nan 8.360 nan 0.000 0.451 30 S N 0.130 115.853 115.700 0.038 0.000 2.562 30 S HA 0.271 4.741 4.470 0.001 0.000 0.275 30 S C 1.584 176.180 174.600 -0.008 0.000 1.281 30 S CA 0.236 58.461 58.200 0.042 0.000 1.045 30 S CB 1.280 64.535 63.200 0.091 0.000 0.962 30 S HN 0.608 nan 8.310 nan 0.000 0.503 31 S N 3.336 119.011 115.700 -0.041 0.000 2.496 31 S HA 0.124 4.594 4.470 0.001 0.000 0.224 31 S C 0.384 174.897 174.600 -0.145 0.000 0.996 31 S CA -0.074 58.080 58.200 -0.076 0.000 0.927 31 S CB -0.159 63.000 63.200 -0.069 0.000 0.774 31 S HN 0.455 nan 8.310 nan 0.000 0.524 32 V N 2.133 121.896 119.914 -0.252 0.000 2.483 32 V HA 0.562 4.682 4.120 0.001 0.000 0.295 32 V C -0.494 175.454 176.094 -0.243 0.000 1.035 32 V CA -0.755 61.299 62.300 -0.410 0.000 0.896 32 V CB 1.711 32.884 31.823 -1.083 0.000 0.986 32 V HN 0.268 nan 8.190 nan 0.000 0.447 33 V N 5.657 125.475 119.914 -0.161 0.000 2.495 33 V HA 0.494 4.614 4.120 0.001 0.000 0.298 33 V C -0.171 175.893 176.094 -0.049 0.000 1.031 33 V CA -0.544 61.719 62.300 -0.062 0.000 0.871 33 V CB 1.949 33.758 31.823 -0.024 0.000 0.988 33 V HN 0.665 nan 8.190 nan 0.000 0.432 34 I N 3.106 123.672 120.570 -0.007 0.000 2.301 34 I HA 0.211 4.381 4.170 0.001 0.000 0.292 34 I C 1.241 177.363 176.117 0.008 0.000 1.046 34 I CA 0.325 61.620 61.300 -0.008 0.000 1.282 34 I CB 1.485 39.480 38.000 -0.008 0.000 1.409 34 I HN 0.700 nan 8.210 nan 0.000 0.484 35 S N 4.963 120.668 115.700 0.009 0.000 2.458 35 S HA 0.079 4.549 4.470 0.001 0.000 0.223 35 S C 0.324 174.950 174.600 0.044 0.000 1.019 35 S CA 0.082 58.317 58.200 0.059 0.000 0.937 35 S CB 0.130 63.382 63.200 0.086 0.000 0.788 35 S HN 0.867 nan 8.310 nan 0.000 0.511 36 C N -1.401 117.878 119.300 -0.034 0.000 3.312 36 C HA 0.833 5.294 4.460 0.001 0.000 0.332 36 C C -1.154 173.810 174.990 -0.043 0.000 1.340 36 C CA -1.100 57.877 59.018 -0.069 0.000 1.265 36 C CB 0.987 28.543 27.740 -0.306 0.000 1.563 36 C HN 0.028 nan 8.230 nan 0.000 0.471 37 V N 1.527 121.452 119.914 0.018 0.000 2.686 37 V HA 0.652 4.772 4.120 0.001 0.000 0.306 37 V C -0.649 175.475 176.094 0.051 0.000 1.065 37 V CA -0.267 62.029 62.300 -0.006 0.000 0.894 37 V CB 1.800 33.615 31.823 -0.013 0.000 1.004 37 V HN 0.838 nan 8.190 nan 0.000 0.424 38 I N 3.245 123.804 120.570 -0.018 0.000 2.447 38 I HA 0.525 4.695 4.170 0.001 0.000 0.287 38 I C -0.240 175.885 176.117 0.014 0.000 1.023 38 I CA -0.240 61.051 61.300 -0.014 0.000 1.083 38 I CB 2.160 40.072 38.000 -0.146 0.000 1.245 38 I HN 0.601 nan 8.210 nan 0.000 0.434 39 S N 3.891 119.631 115.700 0.066 0.000 2.532 39 S HA 0.332 4.803 4.470 0.001 0.000 0.301 39 S C 0.470 175.154 174.600 0.140 0.000 1.083 39 S CA -0.768 57.506 58.200 0.124 0.000 1.025 39 S CB 1.025 64.269 63.200 0.074 0.000 1.056 39 S HN 0.727 nan 8.310 nan 0.000 0.494 40 N N 2.893 121.705 118.700 0.186 0.000 2.313 40 N HA 0.077 4.817 4.740 0.001 0.000 0.207 40 N C -0.510 175.011 175.510 0.019 0.000 1.141 40 N CA -0.148 52.957 53.050 0.091 0.000 0.830 40 N CB -0.492 37.992 38.487 -0.005 0.000 1.008 40 N HN 0.484 nan 8.380 nan 0.000 0.481 41 N N -0.219 118.498 118.700 0.029 0.000 2.500 41 N HA 0.399 5.139 4.740 0.001 0.000 0.291 41 N C -0.184 175.336 175.510 0.017 0.000 1.092 41 N CA -0.480 52.575 53.050 0.008 0.000 0.890 41 N CB 1.813 40.295 38.487 -0.008 0.000 1.466 41 N HN 0.020 nan 8.380 nan 0.000 0.507 42 A N 2.503 125.332 122.820 0.015 0.000 2.216 42 A HA 0.018 4.339 4.320 0.001 0.000 0.214 42 A C 1.115 178.702 177.584 0.006 0.000 1.160 42 A CA 0.929 52.974 52.037 0.013 0.000 0.725 42 A CB -0.050 18.959 19.000 0.015 0.000 0.784 42 A HN 0.652 nan 8.150 nan 0.000 0.472 43 E N -0.457 119.745 120.200 0.003 0.000 2.538 43 E HA 0.295 4.646 4.350 0.001 0.000 0.207 43 E C 0.183 176.783 176.600 0.000 0.000 1.002 43 E CA 0.172 56.572 56.400 -0.000 0.000 0.952 43 E CB 0.427 30.125 29.700 -0.003 0.000 1.031 43 E HN 0.468 nan 8.360 nan 0.000 0.476 44 A N 1.356 124.179 122.820 0.005 0.000 2.476 44 A HA 0.081 4.401 4.320 0.001 0.000 0.275 44 A C 1.216 178.804 177.584 0.006 0.000 1.133 44 A CA -0.055 51.987 52.037 0.008 0.000 0.797 44 A CB -0.023 18.989 19.000 0.019 0.000 1.081 44 A HN 0.127 nan 8.150 nan 0.000 0.510 45 R N 2.656 123.159 120.500 0.004 0.000 2.200 45 R HA -0.148 4.192 4.340 0.001 0.000 0.234 45 R C 2.174 178.478 176.300 0.006 0.000 1.127 45 R CA 1.265 57.367 56.100 0.003 0.000 0.989 45 R CB -0.145 30.157 30.300 0.002 0.000 0.869 45 R HN 0.833 nan 8.270 nan 0.000 0.459 46 G N 1.227 110.033 108.800 0.010 0.000 2.479 46 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 46 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 46 G C 1.381 176.286 174.900 0.009 0.000 1.115 46 G CA 0.420 45.526 45.100 0.011 0.000 0.757 46 G HN 0.183 nan 8.290 nan 0.000 0.560 47 L N -0.312 120.914 121.223 0.005 0.000 2.083 47 L HA -0.025 4.315 4.340 0.001 0.000 0.209 47 L C 2.811 179.677 176.870 -0.006 0.000 1.083 47 L CA 0.659 55.496 54.840 -0.004 0.000 0.752 47 L CB -0.285 41.769 42.059 -0.010 0.000 0.899 47 L HN 0.213 nan 8.230 nan 0.000 0.433 48 L N -0.804 120.417 121.223 -0.004 0.000 2.156 48 L HA -0.162 4.178 4.340 0.001 0.000 0.208 48 L C 2.428 179.302 176.870 0.008 0.000 1.095 48 L CA 0.882 55.719 54.840 -0.006 0.000 0.770 48 L CB -0.352 41.701 42.059 -0.010 0.000 0.914 48 L HN 0.226 nan 8.230 nan 0.000 0.439 49 I N 0.261 120.846 120.570 0.025 0.000 2.226 49 I HA -0.280 3.890 4.170 0.001 0.000 0.245 49 I C 2.846 179.040 176.117 0.128 0.000 1.100 49 I CA 1.234 62.576 61.300 0.070 0.000 1.374 49 I CB -0.521 37.517 38.000 0.064 0.000 1.057 49 I HN 0.214 nan 8.210 nan 0.000 0.413 50 A N 0.476 123.341 122.820 0.074 0.000 1.902 50 A HA -0.251 4.069 4.320 0.001 0.000 0.217 50 A C 2.242 179.874 177.584 0.080 0.000 1.181 50 A CA 1.560 53.643 52.037 0.076 0.000 0.623 50 A CB -0.637 18.373 19.000 0.018 0.000 0.818 50 A HN 0.474 nan 8.150 nan 0.000 0.443 51 Q N 0.123 119.940 119.800 0.028 0.000 2.124 51 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 51 Q C 2.368 178.367 176.000 -0.002 0.000 0.977 51 Q CA 1.789 57.593 55.803 0.001 0.000 0.850 51 Q CB -0.301 28.422 28.738 -0.025 0.000 0.901 51 Q HN 0.853 nan 8.270 nan 0.000 0.429 52 S N -0.491 115.199 115.700 -0.017 0.000 2.442 52 S HA -0.152 4.318 4.470 0.001 0.000 0.236 52 S C 1.300 175.780 174.600 -0.198 0.000 1.007 52 S CA 0.756 58.887 58.200 -0.114 0.000 0.965 52 S CB -0.277 62.825 63.200 -0.163 0.000 0.773 52 S HN 0.388 nan 8.310 nan 0.000 0.504 53 Y N 1.985 122.270 120.300 -0.025 0.000 2.461 53 Y HA 0.395 4.945 4.550 0.001 0.000 0.277 53 Y C 1.839 177.733 175.900 -0.010 0.000 1.182 53 Y CA -0.300 57.790 58.100 -0.017 0.000 1.276 53 Y CB -0.223 38.225 38.460 -0.019 0.000 1.087 53 Y HN 0.421 nan 8.280 nan 0.000 0.519 54 G N 1.011 109.861 108.800 0.084 0.000 2.179 54 G HA2 -0.323 3.637 3.960 0.001 0.000 0.257 54 G HA3 -0.323 3.637 3.960 0.001 0.000 0.257 54 G C 0.085 175.025 174.900 0.065 0.000 1.010 54 G CA 0.187 45.321 45.100 0.057 0.000 0.736 54 G HN 0.360 nan 8.290 nan 0.000 0.513 55 I N 1.636 122.250 120.570 0.074 0.000 2.371 55 I HA 0.287 4.457 4.170 0.001 0.000 0.290 55 I C -1.733 174.389 176.117 0.009 0.000 1.028 55 I CA -2.360 58.971 61.300 0.052 0.000 1.345 55 I CB 1.271 39.299 38.000 0.046 0.000 1.407 55 I HN -0.122 nan 8.210 nan 0.000 0.501 56 P HA 0.131 nan 4.420 nan 0.000 0.271 56 P C -0.631 176.569 177.300 -0.166 0.000 1.218 56 P CA -0.211 62.837 63.100 -0.088 0.000 0.780 56 P CB 0.621 32.351 31.700 0.049 0.000 0.901 57 T N -0.624 113.670 114.554 -0.434 0.000 2.907 57 T HA 0.806 5.156 4.350 0.001 0.000 0.292 57 T C -0.974 173.317 174.700 -0.681 0.000 1.043 57 T CA -0.650 61.260 62.100 -0.316 0.000 1.003 57 T CB 0.844 69.615 68.868 -0.162 0.000 1.084 57 T HN 0.110 nan 8.240 nan 0.000 0.483 58 F N -0.047 119.855 119.950 -0.079 0.000 2.608 58 F HA 0.630 5.157 4.527 0.000 0.000 0.309 58 F C -0.819 174.933 175.800 -0.079 0.000 1.103 58 F CA -1.157 56.795 58.000 -0.079 0.000 0.954 58 F CB 2.517 41.431 39.000 -0.143 0.000 1.267 58 F HN 0.473 nan 8.300 nan 0.000 0.444 59 V N 3.352 123.337 119.914 0.119 0.000 2.487 59 V HA 0.735 4.855 4.120 0.001 0.000 0.298 59 V C -0.620 175.520 176.094 0.077 0.000 1.028 59 V CA -0.886 61.458 62.300 0.074 0.000 0.860 59 V CB 1.711 33.571 31.823 0.061 0.000 0.991 59 V HN 0.647 nan 8.190 nan 0.000 0.427 60 V N 1.740 121.678 119.914 0.040 0.000 2.919 60 V HA 0.668 4.789 4.120 0.001 0.000 0.316 60 V C -0.166 175.987 176.094 0.098 0.000 1.077 60 V CA -1.297 61.046 62.300 0.072 0.000 0.977 60 V CB 1.631 33.426 31.823 -0.046 0.000 1.039 60 V HN 0.770 nan 8.190 nan 0.000 0.441 61 K N 1.390 121.865 120.400 0.126 0.000 2.414 61 K HA 0.252 4.572 4.320 0.001 0.000 0.272 61 K C 0.798 177.430 176.600 0.053 0.000 0.993 61 K CA 0.039 56.374 56.287 0.080 0.000 0.964 61 K CB 0.797 33.344 32.500 0.080 0.000 0.925 61 K HN 0.695 nan 8.250 nan 0.000 0.487 62 R N 1.478 121.993 120.500 0.026 0.000 2.123 62 R HA 0.059 4.400 4.340 0.001 0.000 0.209 62 R C -0.085 176.210 176.300 -0.008 0.000 1.078 62 R CA 0.879 56.976 56.100 -0.004 0.000 1.028 62 R CB 0.419 30.704 30.300 -0.026 0.000 0.939 62 R HN 0.321 nan 8.270 nan 0.000 0.463 63 K N 1.671 122.072 120.400 0.003 0.000 2.656 63 K HA 0.289 4.609 4.320 0.001 0.000 0.241 63 K C -2.425 174.183 176.600 0.014 0.000 0.967 63 K CA -1.473 54.816 56.287 0.003 0.000 0.946 63 K CB 1.863 34.360 32.500 -0.005 0.000 1.164 63 K HN 0.102 nan 8.250 nan 0.000 0.459 64 P HA 0.103 nan 4.420 nan 0.000 0.275 64 P C -0.639 176.678 177.300 0.030 0.000 1.228 64 P CA -0.819 62.296 63.100 0.024 0.000 0.786 64 P CB 0.693 32.412 31.700 0.032 0.000 0.927 65 L N 2.183 123.421 121.223 0.026 0.000 2.628 65 L HA -0.015 4.325 4.340 0.001 0.000 0.274 65 L C 0.383 177.281 176.870 0.045 0.000 1.209 65 L CA 0.589 55.448 54.840 0.033 0.000 0.930 65 L CB -0.727 41.350 42.059 0.030 0.000 1.183 65 L HN 0.328 nan 8.230 nan 0.000 0.492 66 D N 5.303 125.740 120.400 0.062 0.000 2.508 66 D HA 0.015 4.656 4.640 0.001 0.000 0.224 66 D C 1.430 177.778 176.300 0.080 0.000 1.171 66 D CA 0.063 54.118 54.000 0.092 0.000 1.006 66 D CB 0.108 40.997 40.800 0.148 0.000 1.073 66 D HN 0.595 nan 8.370 nan 0.000 0.513 67 I N -0.512 120.096 120.570 0.064 0.000 2.439 67 I HA -0.091 4.080 4.170 0.001 0.000 0.251 67 I C 1.388 177.607 176.117 0.171 0.000 1.139 67 I CA 0.577 61.905 61.300 0.047 0.000 1.438 67 I CB 0.031 38.094 38.000 0.105 0.000 1.085 67 I HN -0.020 nan 8.210 nan 0.000 0.427 68 E N 0.876 121.182 120.200 0.176 0.000 2.107 68 E HA -0.234 4.116 4.350 0.001 0.000 0.191 68 E C 2.034 178.762 176.600 0.213 0.000 0.982 68 E CA 1.381 57.896 56.400 0.192 0.000 0.809 68 E CB -0.687 29.095 29.700 0.137 0.000 0.756 68 E HN 0.741 nan 8.360 nan 0.000 0.459 69 H N 0.362 119.471 119.070 0.066 0.000 2.321 69 H HA -0.054 4.502 4.556 0.001 0.000 0.300 69 H C 2.281 177.619 175.328 0.016 0.000 1.087 69 H CA 1.129 57.202 56.048 0.040 0.000 1.319 69 H CB 0.079 29.863 29.762 0.037 0.000 1.379 69 H HN 0.045 nan 8.280 nan 0.000 0.501 70 I N 0.155 120.747 120.570 0.036 0.000 2.127 70 I HA -0.307 3.864 4.170 0.001 0.000 0.241 70 I C 2.649 178.804 176.117 0.064 0.000 1.075 70 I CA 1.431 62.679 61.300 -0.088 0.000 1.334 70 I CB -0.308 37.568 38.000 -0.207 0.000 1.040 70 I HN 0.230 nan 8.210 nan 0.000 0.405 71 S N -0.151 115.726 115.700 0.296 0.000 2.399 71 S HA -0.163 4.307 4.470 0.001 0.000 0.231 71 S C 2.022 176.819 174.600 0.330 0.000 1.022 71 S CA 1.794 60.289 58.200 0.493 0.000 0.983 71 S CB -0.311 63.256 63.200 0.612 0.000 0.803 71 S HN 0.477 nan 8.310 nan 0.000 0.480 72 T N 2.009 116.689 114.554 0.210 0.000 2.708 72 T HA -0.059 4.292 4.350 0.001 0.000 0.266 72 T C 1.962 176.716 174.700 0.089 0.000 1.037 72 T CA 1.233 63.423 62.100 0.150 0.000 1.146 72 T CB -0.455 68.498 68.868 0.142 0.000 0.865 72 T HN 0.179 nan 8.240 nan 0.000 0.435 73 V N 1.686 121.592 119.914 -0.013 0.000 2.252 73 V HA -0.192 3.929 4.120 0.001 0.000 0.249 73 V C 2.517 178.578 176.094 -0.054 0.000 1.056 73 V CA 1.701 63.869 62.300 -0.220 0.000 1.022 73 V CB -0.744 30.710 31.823 -0.615 0.000 0.641 73 V HN 0.428 nan 8.190 nan 0.000 0.445 74 L N -0.852 120.343 121.223 -0.046 0.000 2.017 74 L HA -0.187 4.153 4.340 0.001 0.000 0.208 74 L C 2.807 179.785 176.870 0.180 0.000 1.073 74 L CA 1.742 56.569 54.840 -0.022 0.000 0.745 74 L CB -0.602 41.296 42.059 -0.268 0.000 0.894 74 L HN 0.221 nan 8.230 nan 0.000 0.432 75 R N 0.036 120.705 120.500 0.282 0.000 2.081 75 R HA -0.167 4.173 4.340 0.001 0.000 0.235 75 R C 2.023 178.396 176.300 0.121 0.000 1.131 75 R CA 1.408 57.651 56.100 0.237 0.000 0.960 75 R CB -0.231 30.181 30.300 0.186 0.000 0.856 75 R HN 0.473 nan 8.270 nan 0.000 0.436 76 E N -0.711 119.542 120.200 0.089 0.000 2.427 76 E HA -0.109 4.242 4.350 0.001 0.000 0.196 76 E C 0.470 176.960 176.600 -0.183 0.000 1.028 76 E CA 0.656 57.039 56.400 -0.030 0.000 0.864 76 E CB 0.154 29.824 29.700 -0.049 0.000 0.813 76 E HN 0.503 nan 8.360 nan 0.000 0.514 77 H N 0.158 119.230 119.070 0.003 0.000 2.505 77 H HA 0.103 4.660 4.556 0.001 0.000 0.286 77 H C -0.582 174.761 175.328 0.024 0.000 1.072 77 H CA -0.252 55.804 56.048 0.014 0.000 1.141 77 H CB 0.307 30.069 29.762 -0.001 0.000 1.550 77 H HN 0.023 nan 8.280 nan 0.000 0.547 78 D N -0.036 120.426 120.400 0.102 0.000 2.772 78 D HA -0.159 4.481 4.640 0.001 0.000 0.233 78 D C -0.398 175.962 176.300 0.101 0.000 1.143 78 D CA 0.332 54.384 54.000 0.087 0.000 0.700 78 D CB -1.507 39.323 40.800 0.049 0.000 1.076 78 D HN 0.181 nan 8.370 nan 0.000 0.430 79 V N 1.162 121.151 119.914 0.125 0.000 2.572 79 V HA -0.028 4.093 4.120 0.001 0.000 0.291 79 V C 1.591 177.769 176.094 0.140 0.000 1.039 79 V CA 0.476 62.824 62.300 0.080 0.000 1.055 79 V CB 1.364 33.172 31.823 -0.025 0.000 0.969 79 V HN 0.089 nan 8.190 nan 0.000 0.482 80 D N 2.905 123.357 120.400 0.086 0.000 2.277 80 D HA 0.132 4.773 4.640 0.001 0.000 0.209 80 D C 0.095 176.458 176.300 0.105 0.000 0.970 80 D CA 0.594 54.656 54.000 0.103 0.000 0.874 80 D CB 0.931 41.762 40.800 0.051 0.000 0.982 80 D HN 0.299 nan 8.370 nan 0.000 0.504 81 L N 1.126 122.375 121.223 0.042 0.000 2.470 81 L HA 0.289 4.629 4.340 0.001 0.000 0.268 81 L C -1.349 175.494 176.870 -0.044 0.000 0.964 81 L CA -0.739 54.118 54.840 0.029 0.000 0.839 81 L CB 2.268 44.339 42.059 0.019 0.000 1.276 81 L HN -0.360 nan 8.230 nan 0.000 0.403 82 V N 4.369 124.242 119.914 -0.068 0.000 2.364 82 V HA 0.343 4.463 4.120 0.001 0.000 0.272 82 V C -0.313 175.745 176.094 -0.061 0.000 1.036 82 V CA -0.337 61.873 62.300 -0.152 0.000 0.880 82 V CB 0.938 32.607 31.823 -0.256 0.000 0.991 82 V HN 0.853 nan 8.190 nan 0.000 0.460 83 C N 6.883 126.146 119.300 -0.061 0.000 2.271 83 C HA 0.531 4.992 4.460 0.001 0.000 0.323 83 C C 0.264 175.267 174.990 0.022 0.000 1.245 83 C CA -1.011 58.029 59.018 0.036 0.000 1.548 83 C CB -0.046 27.692 27.740 -0.003 0.000 2.214 83 C HN 0.718 nan 8.230 nan 0.000 0.477 84 L N 3.362 124.640 121.223 0.091 0.000 2.331 84 L HA 0.562 4.903 4.340 0.001 0.000 0.278 84 L C 0.544 177.549 176.870 0.226 0.000 1.106 84 L CA 0.090 54.987 54.840 0.096 0.000 0.824 84 L CB 0.522 42.658 42.059 0.129 0.000 1.142 84 L HN 0.778 nan 8.230 nan 0.000 0.443 85 A N 2.459 125.381 122.820 0.170 0.000 2.943 85 A HA 0.584 4.904 4.320 0.001 0.000 0.327 85 A C 0.674 178.350 177.584 0.154 0.000 1.141 85 A CA 0.106 52.252 52.037 0.181 0.000 0.773 85 A CB 0.589 19.594 19.000 0.009 0.000 1.143 85 A HN 1.016 nan 8.150 nan 0.000 0.463 86 G N 0.310 109.211 108.800 0.169 0.000 2.160 86 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 86 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 86 G C -0.105 174.886 174.900 0.152 0.000 1.022 86 G CA 0.318 45.493 45.100 0.124 0.000 0.741 86 G HN 1.407 nan 8.290 nan 0.000 0.508 87 F N 1.696 121.664 119.950 0.031 0.000 2.445 87 F HA 0.668 5.196 4.527 0.001 0.000 0.359 87 F C 0.578 176.389 175.800 0.018 0.000 1.101 87 F CA -1.265 56.742 58.000 0.012 0.000 1.177 87 F CB 0.537 39.539 39.000 0.003 0.000 1.110 87 F HN 0.040 nan 8.300 nan 0.000 0.522 88 M N 6.272 125.586 119.600 -0.476 0.000 2.628 88 M HA 0.283 4.764 4.480 0.001 0.000 0.327 88 M C -0.811 175.143 176.300 -0.575 0.000 1.223 88 M CA -0.003 55.082 55.300 -0.358 0.000 1.221 88 M CB -0.148 32.334 32.600 -0.197 0.000 1.202 88 M HN 0.509 nan 8.290 nan 0.000 0.473 89 S N 1.829 117.172 115.700 -0.595 0.000 2.592 89 S HA 0.519 4.990 4.470 0.001 0.000 0.275 89 S C -0.321 174.235 174.600 -0.075 0.000 1.169 89 S CA -0.740 57.243 58.200 -0.362 0.000 0.958 89 S CB 1.785 64.695 63.200 -0.484 0.000 1.095 89 S HN 0.572 nan 8.310 nan 0.000 0.471 90 I N 2.833 123.401 120.570 -0.003 0.000 2.906 90 I HA -0.068 4.103 4.170 0.001 0.000 0.302 90 I C 0.031 176.219 176.117 0.118 0.000 1.220 90 I CA 0.727 62.072 61.300 0.075 0.000 1.441 90 I CB 0.126 38.163 38.000 0.061 0.000 1.336 90 I HN 0.467 nan 8.210 nan 0.000 0.565 91 L N 9.025 130.356 121.223 0.180 0.000 2.278 91 L HA 0.346 4.687 4.340 0.001 0.000 0.287 91 L C -1.933 175.064 176.870 0.211 0.000 1.072 91 L CA -1.778 53.191 54.840 0.215 0.000 0.819 91 L CB 0.533 42.780 42.059 0.314 0.000 1.176 91 L HN 0.403 nan 8.230 nan 0.000 0.435 92 P HA -0.005 nan 4.420 nan 0.000 0.269 92 P C 0.452 177.879 177.300 0.212 0.000 1.209 92 P CA -0.354 62.849 63.100 0.172 0.000 0.776 92 P CB 0.557 32.348 31.700 0.150 0.000 0.876 93 E N 2.715 123.007 120.200 0.154 0.000 2.160 93 E HA -0.293 4.057 4.350 0.001 0.000 0.195 93 E C 1.573 178.254 176.600 0.135 0.000 0.991 93 E CA 1.190 57.672 56.400 0.137 0.000 0.810 93 E CB -0.287 29.467 29.700 0.090 0.000 0.742 93 E HN 0.361 nan 8.360 nan 0.000 0.466 94 K N 0.108 120.593 120.400 0.142 0.000 2.026 94 K HA -0.190 4.131 4.320 0.001 0.000 0.208 94 K C 1.993 178.701 176.600 0.179 0.000 1.048 94 K CA 1.417 57.779 56.287 0.125 0.000 0.929 94 K CB -0.307 32.264 32.500 0.118 0.000 0.713 94 K HN 0.196 nan 8.250 nan 0.000 0.439 95 F N 1.558 121.590 119.950 0.137 0.000 2.091 95 F HA -0.243 4.285 4.527 0.001 0.000 0.299 95 F C 1.899 177.855 175.800 0.261 0.000 1.103 95 F CA 1.485 59.618 58.000 0.221 0.000 1.228 95 F CB -0.408 38.712 39.000 0.200 0.000 0.984 95 F HN -0.189 nan 8.300 nan 0.000 0.477 96 V N -0.613 119.447 119.914 0.245 0.000 2.594 96 V HA -0.294 3.827 4.120 0.001 0.000 0.253 96 V C 2.236 178.373 176.094 0.072 0.000 1.069 96 V CA 2.234 64.633 62.300 0.165 0.000 1.082 96 V CB -1.053 30.906 31.823 0.228 0.000 0.680 96 V HN 0.434 nan 8.190 nan 0.000 0.469 97 T N -0.641 113.926 114.554 0.021 0.000 2.770 97 T HA -0.140 4.210 4.350 0.001 0.000 0.263 97 T C 1.684 176.307 174.700 -0.128 0.000 1.039 97 T CA 1.426 63.486 62.100 -0.066 0.000 1.142 97 T CB -0.322 68.501 68.868 -0.076 0.000 0.868 97 T HN 0.429 nan 8.240 nan 0.000 0.435 98 D N 0.234 120.531 120.400 -0.172 0.000 2.149 98 D HA -0.076 4.565 4.640 0.001 0.000 0.198 98 D C 0.473 176.344 176.300 -0.715 0.000 0.990 98 D CA 0.931 54.700 54.000 -0.385 0.000 0.839 98 D CB -0.118 40.490 40.800 -0.320 0.000 0.948 98 D HN 0.570 nan 8.370 nan 0.000 0.460 99 W N 0.987 122.117 121.300 -0.284 0.000 2.637 99 W HA 0.168 4.828 4.660 0.001 0.000 0.420 99 W C 0.343 176.833 176.519 -0.049 0.000 0.766 99 W CA -0.774 56.440 57.345 -0.217 0.000 2.499 99 W CB -0.939 28.282 29.460 -0.398 0.000 1.395 99 W HN 0.006 nan 8.180 nan 0.000 0.802 100 H N 1.741 120.775 119.070 -0.061 0.000 3.237 100 H HA -0.190 4.366 4.556 0.001 0.000 0.263 100 H C 0.497 175.864 175.328 0.066 0.000 0.854 100 H CA 1.308 57.311 56.048 -0.075 0.000 1.416 100 H CB 0.366 29.977 29.762 -0.251 0.000 1.432 100 H HN 0.363 nan 8.280 nan 0.000 0.529 101 H N 2.353 121.370 119.070 -0.089 0.000 3.395 101 H HA -0.159 4.397 4.556 0.001 0.000 0.222 101 H C 0.576 175.968 175.328 0.106 0.000 1.099 101 H CA 1.523 57.508 56.048 -0.105 0.000 1.182 101 H CB -1.105 28.387 29.762 -0.450 0.000 1.188 101 H HN 0.719 nan 8.280 nan 0.000 0.317 102 K N 0.184 120.759 120.400 0.291 0.000 2.414 102 K HA 0.382 4.703 4.320 0.001 0.000 0.204 102 K C 0.000 176.746 176.600 0.244 0.000 1.026 102 K CA 0.111 56.567 56.287 0.282 0.000 1.108 102 K CB 1.251 33.939 32.500 0.314 0.000 0.855 102 K HN 0.158 nan 8.250 nan 0.000 0.517 103 I N 2.330 123.062 120.570 0.271 0.000 2.465 103 I HA 0.396 4.566 4.170 0.001 0.000 0.291 103 I C -0.191 176.004 176.117 0.130 0.000 1.014 103 I CA -1.170 60.231 61.300 0.169 0.000 1.093 103 I CB 1.537 39.648 38.000 0.185 0.000 1.267 103 I HN -0.027 nan 8.210 nan 0.000 0.431 104 I N 2.211 122.775 120.570 -0.010 0.000 2.957 104 I HA 0.733 4.904 4.170 0.001 0.000 0.310 104 I C -1.112 174.900 176.117 -0.175 0.000 1.063 104 I CA -0.737 60.448 61.300 -0.192 0.000 1.033 104 I CB 2.303 40.117 38.000 -0.311 0.000 1.230 104 I HN 0.537 nan 8.210 nan 0.000 0.447 105 N N 2.273 120.726 118.700 -0.412 0.000 2.264 105 N HA 0.542 5.282 4.740 0.001 0.000 0.288 105 N C -1.915 173.364 175.510 -0.386 0.000 1.094 105 N CA -0.547 52.316 53.050 -0.311 0.000 0.817 105 N CB 2.411 40.710 38.487 -0.314 0.000 1.604 105 N HN 0.783 nan 8.380 nan 0.000 0.473 106 I N 2.370 122.806 120.570 -0.222 0.000 2.312 106 I HA 0.327 4.498 4.170 0.001 0.000 0.290 106 I C -0.835 175.324 176.117 0.071 0.000 1.008 106 I CA -0.309 60.881 61.300 -0.184 0.000 1.226 106 I CB 0.248 38.080 38.000 -0.280 0.000 1.371 106 I HN 0.675 nan 8.210 nan 0.000 0.468 107 H N 8.527 127.630 119.070 0.055 0.000 2.457 107 H HA 0.571 5.127 4.556 0.001 0.000 0.335 107 H C -2.305 173.049 175.328 0.043 0.000 1.115 107 H CA -2.216 53.884 56.048 0.087 0.000 1.219 107 H CB 1.829 31.671 29.762 0.133 0.000 1.471 107 H HN 0.318 nan 8.280 nan 0.000 0.491 108 P HA 0.111 nan 4.420 nan 0.000 0.214 108 P C -1.226 176.025 177.300 -0.082 0.000 1.807 108 P CA -0.065 62.935 63.100 -0.165 0.000 0.921 108 P CB -0.223 31.365 31.700 -0.186 0.000 1.835 109 S N -0.326 115.433 115.700 0.097 0.000 2.625 109 S HA 0.436 4.907 4.470 0.001 0.000 0.271 109 S C -0.752 173.958 174.600 0.184 0.000 1.161 109 S CA -0.922 57.403 58.200 0.209 0.000 0.820 109 S CB 0.782 64.213 63.200 0.385 0.000 1.137 109 S HN -0.020 nan 8.310 nan 0.000 0.470 110 L N 2.302 123.616 121.223 0.151 0.000 2.404 110 L HA 0.321 4.661 4.340 0.001 0.000 0.277 110 L C -0.199 176.685 176.870 0.023 0.000 1.184 110 L CA -0.448 54.431 54.840 0.066 0.000 1.013 110 L CB -0.450 41.634 42.059 0.041 0.000 1.318 110 L HN 0.533 nan 8.230 nan 0.000 0.435 111 L N 4.822 126.046 121.223 0.001 0.000 2.499 111 L HA 0.027 4.367 4.340 0.001 0.000 0.281 111 L C -0.819 175.992 176.870 -0.098 0.000 1.234 111 L CA -0.944 53.843 54.840 -0.087 0.000 0.839 111 L CB 0.261 42.215 42.059 -0.174 0.000 1.104 111 L HN 0.392 nan 8.230 nan 0.000 0.500 112 P HA 0.034 nan 4.420 nan 0.000 0.249 112 P C 0.085 177.279 177.300 -0.177 0.000 1.229 112 P CA 0.031 63.041 63.100 -0.150 0.000 0.788 112 P CB 0.348 31.971 31.700 -0.129 0.000 1.072 113 S N 1.015 116.582 115.700 -0.223 0.000 2.549 113 S HA 0.207 4.677 4.470 0.001 0.000 0.283 113 S C -0.034 174.411 174.600 -0.258 0.000 1.320 113 S CA 0.079 58.008 58.200 -0.452 0.000 1.058 113 S CB -0.722 62.057 63.200 -0.703 0.000 0.882 113 S HN 0.143 nan 8.310 nan 0.000 0.498 114 F N 0.035 120.001 119.950 0.027 0.000 2.905 114 F HA -0.178 4.349 4.527 0.001 0.000 0.311 114 F C 0.565 176.445 175.800 0.134 0.000 1.005 114 F CA -0.093 57.951 58.000 0.073 0.000 1.029 114 F CB -1.995 37.056 39.000 0.086 0.000 1.151 114 F HN 0.479 nan 8.300 nan 0.000 0.805 115 K N 0.568 121.052 120.400 0.140 0.000 2.219 115 K HA 0.568 4.889 4.320 0.001 0.000 0.258 115 K C 1.139 177.835 176.600 0.160 0.000 1.008 115 K CA 0.223 56.532 56.287 0.037 0.000 0.928 115 K CB 0.682 33.150 32.500 -0.053 0.000 0.983 115 K HN 0.662 nan 8.250 nan 0.000 0.484 116 G N 0.418 109.327 108.800 0.181 0.000 2.545 116 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 116 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 116 G C -0.732 174.293 174.900 0.208 0.000 1.314 116 G CA -0.883 44.321 45.100 0.172 0.000 0.906 116 G HN 0.411 nan 8.290 nan 0.000 0.563 117 L N 0.693 121.984 121.223 0.115 0.000 2.421 117 L HA 0.450 4.790 4.340 0.001 0.000 0.263 117 L C 0.828 177.720 176.870 0.036 0.000 1.122 117 L CA -0.063 54.816 54.840 0.065 0.000 0.804 117 L CB 0.876 42.956 42.059 0.035 0.000 1.150 117 L HN 0.803 nan 8.230 nan 0.000 0.457 118 N N 0.742 119.437 118.700 -0.008 0.000 2.738 118 N HA -0.209 4.531 4.740 0.001 0.000 0.249 118 N C 0.651 176.132 175.510 -0.049 0.000 1.047 118 N CA 0.847 53.876 53.050 -0.035 0.000 0.707 118 N CB -0.887 37.585 38.487 -0.024 0.000 0.937 118 N HN 0.781 nan 8.380 nan 0.000 0.545 119 A N -0.367 122.416 122.820 -0.062 0.000 1.972 119 A HA -0.242 4.078 4.320 0.001 0.000 0.219 119 A C 2.021 179.506 177.584 -0.164 0.000 1.169 119 A CA 1.859 53.870 52.037 -0.044 0.000 0.635 119 A CB -0.188 18.790 19.000 -0.038 0.000 0.810 119 A HN 0.523 nan 8.150 nan 0.000 0.446 120 Q N -0.393 119.319 119.800 -0.147 0.000 2.050 120 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 120 Q C 2.005 177.918 176.000 -0.145 0.000 0.980 120 Q CA 1.775 57.489 55.803 -0.148 0.000 0.840 120 Q CB -0.319 28.349 28.738 -0.117 0.000 0.898 120 Q HN 0.860 nan 8.270 nan 0.000 0.424 121 E N 0.676 120.809 120.200 -0.112 0.000 2.110 121 E HA -0.254 4.096 4.350 0.001 0.000 0.193 121 E C 1.944 178.489 176.600 -0.093 0.000 0.988 121 E CA 1.139 57.505 56.400 -0.058 0.000 0.804 121 E CB 0.082 29.758 29.700 -0.040 0.000 0.745 121 E HN 0.423 nan 8.360 nan 0.000 0.458 122 Q N 0.046 119.721 119.800 -0.208 0.000 2.050 122 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 122 Q C 2.340 177.922 176.000 -0.696 0.000 0.980 122 Q CA 1.417 57.021 55.803 -0.331 0.000 0.840 122 Q CB -0.253 28.330 28.738 -0.259 0.000 0.898 122 Q HN 0.382 nan 8.270 nan 0.000 0.424 123 A N 0.577 122.781 122.820 -1.026 0.000 1.892 123 A HA -0.258 4.062 4.320 0.001 0.000 0.218 123 A C 1.964 179.379 177.584 -0.282 0.000 1.188 123 A CA 1.683 53.203 52.037 -0.861 0.000 0.631 123 A CB -1.023 17.681 19.000 -0.493 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.447 124 Y N 0.778 120.917 120.300 -0.268 0.000 2.128 124 Y HA -0.217 4.334 4.550 0.000 0.000 0.284 124 Y C 2.205 178.039 175.900 -0.111 0.000 1.154 124 Y CA 2.386 60.395 58.100 -0.151 0.000 1.149 124 Y CB -0.280 38.106 38.460 -0.123 0.000 0.976 124 Y HN 0.308 nan 8.280 nan 0.000 0.505 125 K N -0.299 120.013 120.400 -0.147 0.000 2.155 125 K HA -0.019 4.301 4.320 0.001 0.000 0.203 125 K C 2.271 178.787 176.600 -0.140 0.000 1.052 125 K CA 0.864 57.045 56.287 -0.176 0.000 0.948 125 K CB -0.282 32.188 32.500 -0.050 0.000 0.728 125 K HN 0.363 nan 8.250 nan 0.000 0.448 126 A N 0.772 123.537 122.820 -0.093 0.000 2.015 126 A HA 0.023 4.343 4.320 0.001 0.000 0.219 126 A C 1.611 179.187 177.584 -0.014 0.000 1.163 126 A CA 1.289 53.340 52.037 0.023 0.000 0.646 126 A CB -0.726 18.403 19.000 0.215 0.000 0.806 126 A HN 0.414 nan 8.150 nan 0.000 0.448 127 G N -0.768 107.978 108.800 -0.090 0.000 2.182 127 G HA2 -0.091 3.869 3.960 0.001 0.000 0.248 127 G HA3 -0.091 3.869 3.960 0.001 0.000 0.248 127 G C 0.333 175.216 174.900 -0.027 0.000 1.042 127 G CA 0.520 45.561 45.100 -0.099 0.000 0.775 127 G HN 1.773 nan 8.290 nan 0.000 0.501 128 V N -2.683 117.246 119.914 0.025 0.000 2.872 128 V HA 0.591 4.712 4.120 0.001 0.000 0.307 128 V C 1.266 177.373 176.094 0.021 0.000 1.072 128 V CA 0.203 62.538 62.300 0.058 0.000 1.148 128 V CB 1.212 33.120 31.823 0.142 0.000 0.954 128 V HN 0.080 nan 8.190 nan 0.000 0.490 129 K N 3.147 123.559 120.400 0.019 0.000 2.367 129 K HA 0.497 4.817 4.320 0.001 0.000 0.194 129 K C 0.006 176.609 176.600 0.005 0.000 1.027 129 K CA 0.513 56.800 56.287 -0.000 0.000 1.075 129 K CB -0.006 32.492 32.500 -0.004 0.000 0.845 129 K HN 0.795 nan 8.250 nan 0.000 0.529 130 I N 0.204 120.793 120.570 0.031 0.000 2.569 130 I HA 0.409 4.580 4.170 0.001 0.000 0.290 130 I C -0.601 175.553 176.117 0.061 0.000 1.088 130 I CA -0.888 60.437 61.300 0.041 0.000 1.047 130 I CB 2.224 40.256 38.000 0.054 0.000 1.237 130 I HN -0.130 nan 8.210 nan 0.000 0.421 131 A N 3.824 126.673 122.820 0.048 0.000 2.539 131 A HA 1.070 5.390 4.320 0.001 0.000 0.272 131 A C -0.277 177.329 177.584 0.038 0.000 1.286 131 A CA -0.263 51.810 52.037 0.061 0.000 0.792 131 A CB 1.694 20.714 19.000 0.033 0.000 1.355 131 A HN 0.987 nan 8.150 nan 0.000 0.472 132 G N -2.458 106.362 108.800 0.034 0.000 2.333 132 G HA2 0.558 4.518 3.960 0.001 0.000 0.288 132 G HA3 0.558 4.518 3.960 0.001 0.000 0.288 132 G C -0.690 174.219 174.900 0.016 0.000 1.286 132 G CA 0.248 45.354 45.100 0.010 0.000 0.865 132 G HN 2.366 nan 8.290 nan 0.000 0.506 133 C N -1.705 117.596 119.300 0.002 0.000 2.889 133 C HA 0.974 5.435 4.460 0.001 0.000 0.307 133 C C -0.120 174.878 174.990 0.013 0.000 1.251 133 C CA -0.639 58.386 59.018 0.011 0.000 1.593 133 C CB 1.210 28.939 27.740 -0.018 0.000 2.104 133 C HN 1.035 nan 8.230 nan 0.000 0.476 134 T N 2.613 117.195 114.554 0.047 0.000 2.879 134 T HA 0.541 4.891 4.350 0.001 0.000 0.290 134 T C -0.843 173.879 174.700 0.037 0.000 0.993 134 T CA -0.192 61.931 62.100 0.038 0.000 0.975 134 T CB 1.293 70.194 68.868 0.054 0.000 0.981 134 T HN 0.794 nan 8.240 nan 0.000 0.439 135 L N 5.267 126.453 121.223 -0.061 0.000 2.305 135 L HA 0.634 4.974 4.340 0.001 0.000 0.281 135 L C -0.335 176.488 176.870 -0.079 0.000 1.085 135 L CA 0.194 54.926 54.840 -0.180 0.000 0.813 135 L CB -0.093 41.805 42.059 -0.269 0.000 1.157 135 L HN 0.909 nan 8.230 nan 0.000 0.436 136 H N 1.580 120.517 119.070 -0.221 0.000 3.046 136 H HA 0.451 5.007 4.556 0.001 0.000 0.361 136 H C -1.492 173.710 175.328 -0.210 0.000 1.235 136 H CA -0.974 54.956 56.048 -0.195 0.000 1.146 136 H CB 0.255 29.945 29.762 -0.121 0.000 1.859 136 H HN 0.429 nan 8.280 nan 0.000 0.548 137 Y N 1.259 121.482 120.300 -0.127 0.000 2.597 137 Y HA 0.222 4.773 4.550 0.001 0.000 0.336 137 Y C 0.396 176.277 175.900 -0.032 0.000 1.216 137 Y CA -0.053 57.965 58.100 -0.136 0.000 1.463 137 Y CB 0.701 39.028 38.460 -0.221 0.000 1.303 137 Y HN 0.447 nan 8.280 nan 0.000 0.576 138 V N 5.615 125.660 119.914 0.219 0.000 2.353 138 V HA 0.089 4.209 4.120 0.001 0.000 0.264 138 V C -0.290 176.111 176.094 0.510 0.000 1.049 138 V CA -0.577 61.904 62.300 0.302 0.000 0.896 138 V CB -0.851 31.112 31.823 0.233 0.000 1.025 138 V HN 0.537 nan 8.190 nan 0.000 0.475 139 Y N 2.251 122.683 120.300 0.220 0.000 2.679 139 Y HA 0.376 4.926 4.550 0.001 0.000 0.331 139 Y C 1.529 177.526 175.900 0.161 0.000 1.183 139 Y CA -1.537 56.674 58.100 0.186 0.000 1.290 139 Y CB 0.685 39.234 38.460 0.149 0.000 1.489 139 Y HN 0.422 nan 8.280 nan 0.000 0.583 140 Q N 0.410 120.380 119.800 0.283 0.000 2.096 140 Q HA -0.170 4.170 4.340 0.001 0.000 0.204 140 Q C 0.154 176.253 176.000 0.166 0.000 0.982 140 Q CA 1.141 57.053 55.803 0.182 0.000 0.850 140 Q CB -0.255 28.552 28.738 0.115 0.000 0.901 140 Q HN 0.657 nan 8.270 nan 0.000 0.422 141 E N 1.321 121.620 120.200 0.165 0.000 2.290 141 E HA 0.068 4.418 4.350 0.001 0.000 0.277 141 E C -0.644 176.017 176.600 0.101 0.000 1.035 141 E CA -0.439 56.027 56.400 0.110 0.000 0.873 141 E CB 0.429 30.180 29.700 0.085 0.000 1.029 141 E HN -0.071 nan 8.360 nan 0.000 0.419 142 L N 5.755 127.025 121.223 0.078 0.000 2.559 142 L HA -0.035 4.305 4.340 0.001 0.000 0.274 142 L C -0.216 176.651 176.870 -0.006 0.000 1.205 142 L CA 0.742 55.623 54.840 0.070 0.000 0.907 142 L CB 0.017 42.115 42.059 0.064 0.000 1.153 142 L HN 0.730 nan 8.230 nan 0.000 0.490 143 D N 3.114 123.495 120.400 -0.032 0.000 2.811 143 D HA -0.248 4.393 4.640 0.001 0.000 0.231 143 D C 0.432 176.527 176.300 -0.341 0.000 1.157 143 D CA 1.186 55.015 54.000 -0.284 0.000 0.716 143 D CB -0.997 39.577 40.800 -0.376 0.000 1.077 143 D HN 0.768 nan 8.370 nan 0.000 0.428 144 A N -0.651 122.054 122.820 -0.191 0.000 2.630 144 A HA 0.553 4.873 4.320 0.001 0.000 0.287 144 A C 1.138 178.656 177.584 -0.109 0.000 1.040 144 A CA 0.381 52.324 52.037 -0.156 0.000 0.971 144 A CB 0.580 19.533 19.000 -0.078 0.000 1.241 144 A HN 0.279 nan 8.150 nan 0.000 0.558 145 G N 0.692 109.440 108.800 -0.086 0.000 2.634 145 G HA2 0.476 4.437 3.960 0.001 0.000 0.255 145 G HA3 0.476 4.437 3.960 0.001 0.000 0.255 145 G C -2.744 172.022 174.900 -0.224 0.000 1.205 145 G CA -1.236 43.738 45.100 -0.210 0.000 0.884 145 G HN 0.130 nan 8.290 nan 0.000 0.549 146 P HA 0.076 nan 4.420 nan 0.000 0.263 146 P C 0.011 177.314 177.300 0.005 0.000 1.195 146 P CA 0.172 63.177 63.100 -0.158 0.000 0.762 146 P CB 0.462 32.043 31.700 -0.198 0.000 0.799 147 I N 4.130 124.696 120.570 -0.007 0.000 2.533 147 I HA 0.041 4.212 4.170 0.001 0.000 0.284 147 I C 1.687 177.811 176.117 0.011 0.000 1.109 147 I CA 0.201 61.506 61.300 0.008 0.000 1.412 147 I CB 0.447 38.435 38.000 -0.020 0.000 1.396 147 I HN 0.379 nan 8.210 nan 0.000 0.543 148 I N 5.300 125.855 120.570 -0.026 0.000 2.685 148 I HA 0.132 4.302 4.170 0.001 0.000 0.251 148 I C 0.662 176.752 176.117 -0.044 0.000 1.102 148 I CA 0.841 62.109 61.300 -0.053 0.000 1.442 148 I CB 0.208 38.107 38.000 -0.169 0.000 1.194 148 I HN 0.476 nan 8.210 nan 0.000 0.448 149 M N 0.019 119.584 119.600 -0.059 0.000 2.531 149 M HA 0.408 4.888 4.480 0.001 0.000 0.286 149 M C -1.570 174.705 176.300 -0.042 0.000 1.232 149 M CA -0.401 54.870 55.300 -0.050 0.000 0.877 149 M CB 3.226 35.784 32.600 -0.070 0.000 1.726 149 M HN -0.012 nan 8.290 nan 0.000 0.463 150 Q N 0.933 120.714 119.800 -0.032 0.000 2.359 150 Q HA 0.795 5.135 4.340 0.001 0.000 0.274 150 Q C -1.466 174.488 176.000 -0.076 0.000 1.074 150 Q CA -0.821 54.956 55.803 -0.044 0.000 0.810 150 Q CB 3.021 31.736 28.738 -0.038 0.000 1.342 150 Q HN 0.767 nan 8.270 nan 0.000 0.427 151 A N 1.140 123.911 122.820 -0.081 0.000 2.343 151 A HA 0.856 5.177 4.320 0.001 0.000 0.316 151 A C -1.065 176.456 177.584 -0.104 0.000 1.104 151 A CA -0.466 51.507 52.037 -0.107 0.000 0.768 151 A CB 1.323 20.290 19.000 -0.056 0.000 1.213 151 A HN 0.698 nan 8.150 nan 0.000 0.456 152 A N 1.577 124.301 122.820 -0.161 0.000 2.303 152 A HA 0.759 5.080 4.320 0.001 0.000 0.317 152 A C -0.614 176.980 177.584 0.017 0.000 1.149 152 A CA -0.477 51.513 52.037 -0.078 0.000 0.822 152 A CB 0.984 19.915 19.000 -0.114 0.000 1.131 152 A HN 1.312 nan 8.150 nan 0.000 0.493 153 V N 3.868 123.800 119.914 0.030 0.000 2.808 153 V HA 0.501 4.622 4.120 0.001 0.000 0.308 153 V C -2.373 173.730 176.094 0.015 0.000 1.099 153 V CA -1.381 60.937 62.300 0.030 0.000 0.920 153 V CB 2.636 34.462 31.823 0.005 0.000 1.014 153 V HN 0.903 nan 8.190 nan 0.000 0.425 154 P HA 0.328 nan 4.420 nan 0.000 0.276 154 P C -1.102 176.135 177.300 -0.103 0.000 1.244 154 P CA -0.195 62.861 63.100 -0.074 0.000 0.801 154 P CB 1.447 33.042 31.700 -0.175 0.000 1.006 155 V N 2.799 122.656 119.914 -0.096 0.000 2.384 155 V HA 0.291 4.412 4.120 0.001 0.000 0.287 155 V C 0.586 176.609 176.094 -0.119 0.000 1.020 155 V CA -0.654 61.600 62.300 -0.077 0.000 0.850 155 V CB 1.045 32.855 31.823 -0.023 0.000 0.987 155 V HN 0.345 nan 8.190 nan 0.000 0.436 156 L N 4.588 125.730 121.223 -0.134 0.000 2.399 156 L HA 0.538 4.878 4.340 0.001 0.000 0.265 156 L C 1.713 178.555 176.870 -0.046 0.000 1.089 156 L CA -0.837 53.917 54.840 -0.143 0.000 0.802 156 L CB 0.827 42.783 42.059 -0.171 0.000 1.180 156 L HN 0.652 nan 8.230 nan 0.000 0.454 157 R N 0.811 121.292 120.500 -0.032 0.000 2.117 157 R HA -0.178 4.162 4.340 0.001 0.000 0.243 157 R C 1.543 177.859 176.300 0.026 0.000 1.143 157 R CA 1.744 57.844 56.100 -0.001 0.000 0.968 157 R CB -0.575 29.728 30.300 0.005 0.000 0.863 157 R HN 0.843 nan 8.270 nan 0.000 0.444 158 E N 2.007 122.223 120.200 0.026 0.000 2.479 158 E HA 0.034 4.384 4.350 0.001 0.000 0.193 158 E C -0.126 176.500 176.600 0.042 0.000 1.049 158 E CA 0.010 56.433 56.400 0.038 0.000 0.870 158 E CB -0.150 29.569 29.700 0.032 0.000 0.944 158 E HN 0.212 nan 8.360 nan 0.000 0.492 159 D N 1.498 121.930 120.400 0.052 0.000 2.423 159 D HA 0.165 4.805 4.640 0.001 0.000 0.238 159 D C 0.882 177.198 176.300 0.026 0.000 1.142 159 D CA 0.903 54.923 54.000 0.033 0.000 0.884 159 D CB 1.460 42.291 40.800 0.050 0.000 1.199 159 D HN 0.472 nan 8.370 nan 0.000 0.438 160 T N -2.101 112.353 114.554 -0.167 0.000 2.922 160 T HA 0.591 4.941 4.350 0.001 0.000 0.281 160 T C 1.308 175.544 174.700 -0.774 0.000 1.005 160 T CA -0.264 61.536 62.100 -0.500 0.000 0.982 160 T CB 1.271 69.953 68.868 -0.310 0.000 1.158 160 T HN 0.196 nan 8.240 nan 0.000 0.566 161 A N 0.202 122.367 122.820 -1.093 0.000 1.917 161 A HA -0.129 4.191 4.320 0.001 0.000 0.219 161 A C 2.251 179.647 177.584 -0.313 0.000 1.182 161 A CA 2.348 53.997 52.037 -0.646 0.000 0.633 161 A CB -1.263 17.466 19.000 -0.452 0.000 0.819 161 A HN 0.934 nan 8.150 nan 0.000 0.448 162 E N -0.208 119.841 120.200 -0.253 0.000 2.076 162 E HA -0.087 4.263 4.350 0.001 0.000 0.190 162 E C 2.248 178.775 176.600 -0.122 0.000 0.979 162 E CA 1.346 57.654 56.400 -0.153 0.000 0.807 162 E CB -0.539 29.090 29.700 -0.119 0.000 0.761 162 E HN 0.437 nan 8.360 nan 0.000 0.454 163 S N -0.424 115.201 115.700 -0.127 0.000 2.365 163 S HA -0.197 4.273 4.470 0.001 0.000 0.225 163 S C 1.944 176.497 174.600 -0.079 0.000 1.039 163 S CA 1.544 59.692 58.200 -0.086 0.000 1.033 163 S CB -0.546 62.607 63.200 -0.078 0.000 0.887 163 S HN 0.364 nan 8.310 nan 0.000 0.447 164 L N 1.679 122.842 121.223 -0.099 0.000 2.083 164 L HA 0.129 4.469 4.340 0.001 0.000 0.209 164 L C 2.452 179.276 176.870 -0.077 0.000 1.083 164 L CA 2.047 56.844 54.840 -0.072 0.000 0.752 164 L CB -1.138 40.891 42.059 -0.049 0.000 0.899 164 L HN 0.331 nan 8.230 nan 0.000 0.433 165 A N -1.321 121.441 122.820 -0.096 0.000 1.908 165 A HA -0.214 4.106 4.320 0.001 0.000 0.218 165 A C 2.426 179.961 177.584 -0.082 0.000 1.181 165 A CA 2.085 54.068 52.037 -0.090 0.000 0.627 165 A CB -1.036 17.907 19.000 -0.094 0.000 0.818 165 A HN 0.527 nan 8.150 nan 0.000 0.445 166 S N -1.159 114.498 115.700 -0.073 0.000 2.368 166 S HA -0.156 4.314 4.470 0.001 0.000 0.225 166 S C 2.111 176.670 174.600 -0.069 0.000 1.030 166 S CA 1.394 59.556 58.200 -0.064 0.000 0.999 166 S CB -0.305 62.869 63.200 -0.043 0.000 0.844 166 S HN 0.641 nan 8.310 nan 0.000 0.459 167 R N 0.627 121.095 120.500 -0.053 0.000 2.096 167 R HA 0.009 4.349 4.340 0.001 0.000 0.235 167 R C 2.096 178.360 176.300 -0.060 0.000 1.127 167 R CA 1.173 57.248 56.100 -0.041 0.000 0.968 167 R CB -0.294 29.992 30.300 -0.023 0.000 0.861 167 R HN 0.398 nan 8.270 nan 0.000 0.440 168 I N 0.556 121.084 120.570 -0.070 0.000 2.202 168 I HA -0.296 3.874 4.170 0.001 0.000 0.242 168 I C 2.443 178.490 176.117 -0.117 0.000 1.091 168 I CA 0.891 62.146 61.300 -0.075 0.000 1.368 168 I CB -0.302 37.658 38.000 -0.067 0.000 1.058 168 I HN 0.297 nan 8.210 nan 0.000 0.410 169 L N 1.027 122.157 121.223 -0.155 0.000 2.013 169 L HA -0.272 4.069 4.340 0.001 0.000 0.212 169 L C 2.811 179.368 176.870 -0.523 0.000 1.073 169 L CA 2.078 56.754 54.840 -0.273 0.000 0.753 169 L CB -0.500 41.422 42.059 -0.229 0.000 0.890 169 L HN 0.273 nan 8.230 nan 0.000 0.432 170 A N -0.329 122.274 122.820 -0.362 0.000 1.948 170 A HA -0.230 4.091 4.320 0.001 0.000 0.220 170 A C 2.352 179.845 177.584 -0.152 0.000 1.177 170 A CA 1.948 53.822 52.037 -0.272 0.000 0.636 170 A CB -0.708 18.244 19.000 -0.080 0.000 0.815 170 A HN 0.595 nan 8.150 nan 0.000 0.449 171 A N -0.661 122.095 122.820 -0.108 0.000 2.016 171 A HA -0.025 4.295 4.320 0.001 0.000 0.217 171 A C 1.842 179.407 177.584 -0.032 0.000 1.162 171 A CA 1.218 53.230 52.037 -0.041 0.000 0.662 171 A CB -0.353 18.629 19.000 -0.029 0.000 0.812 171 A HN 0.629 nan 8.150 nan 0.000 0.450 172 E N -0.657 119.497 120.200 -0.077 0.000 2.150 172 E HA -0.188 4.162 4.350 0.001 0.000 0.193 172 E C 1.542 178.219 176.600 0.127 0.000 0.985 172 E CA 1.119 57.521 56.400 0.003 0.000 0.814 172 E CB -0.321 29.375 29.700 -0.006 0.000 0.752 172 E HN 0.846 nan 8.360 nan 0.000 0.466 173 H N -0.608 118.482 119.070 0.034 0.000 2.489 173 H HA -0.061 4.495 4.556 0.001 0.000 0.293 173 H C 1.927 177.255 175.328 0.000 0.000 1.066 173 H CA 0.626 56.680 56.048 0.010 0.000 1.305 173 H CB 0.439 30.196 29.762 -0.008 0.000 1.386 173 H HN 0.005 nan 8.280 nan 0.000 0.551 174 V N -0.840 119.151 119.914 0.128 0.000 2.575 174 V HA -0.172 3.948 4.120 0.001 0.000 0.242 174 V C 2.487 178.616 176.094 0.058 0.000 1.045 174 V CA 0.863 63.204 62.300 0.069 0.000 1.065 174 V CB 0.011 31.864 31.823 0.050 0.000 0.717 174 V HN 0.557 nan 8.190 nan 0.000 0.467 175 C N -0.622 118.712 119.300 0.056 0.000 2.453 175 C HA -0.167 4.294 4.460 0.001 0.000 0.277 175 C C 2.657 177.694 174.990 0.078 0.000 1.262 175 C CA 1.043 60.080 59.018 0.030 0.000 1.718 175 C CB -0.753 26.981 27.740 -0.011 0.000 2.031 175 C HN 0.629 nan 8.230 nan 0.000 0.480 176 Y N 2.181 122.484 120.300 0.005 0.000 2.089 176 Y HA 0.013 4.563 4.550 0.000 0.000 0.282 176 Y C -0.303 175.611 175.900 0.023 0.000 1.139 176 Y CA 1.838 59.941 58.100 0.005 0.000 1.123 176 Y CB -1.861 36.604 38.460 0.009 0.000 0.980 176 Y HN 0.301 nan 8.280 nan 0.000 0.493 177 P HA -0.183 nan 4.420 nan 0.000 0.216 177 P C 1.494 178.909 177.300 0.193 0.000 1.150 177 P CA 2.243 65.409 63.100 0.110 0.000 0.837 177 P CB -0.003 31.609 31.700 -0.146 0.000 0.786 178 K N 0.115 120.582 120.400 0.113 0.000 1.991 178 K HA -0.119 4.202 4.320 0.001 0.000 0.212 178 K C 2.202 178.851 176.600 0.082 0.000 1.049 178 K CA 2.224 58.559 56.287 0.080 0.000 0.932 178 K CB -1.449 31.070 32.500 0.032 0.000 0.717 178 K HN 0.060 nan 8.250 nan 0.000 0.441 179 G N -0.006 108.834 108.800 0.068 0.000 2.446 179 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 179 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 179 G C 1.582 176.517 174.900 0.059 0.000 1.168 179 G CA 1.157 46.274 45.100 0.028 0.000 0.771 179 G HN 0.224 nan 8.290 nan 0.000 0.551 180 V N 0.779 120.783 119.914 0.150 0.000 2.392 180 V HA -0.182 3.939 4.120 0.001 0.000 0.249 180 V C 2.682 178.798 176.094 0.036 0.000 1.059 180 V CA 2.302 64.675 62.300 0.122 0.000 1.051 180 V CB -0.336 31.630 31.823 0.239 0.000 0.658 180 V HN 0.454 nan 8.190 nan 0.000 0.455 181 K N -0.383 120.074 120.400 0.096 0.000 2.167 181 K HA -0.044 4.277 4.320 0.001 0.000 0.203 181 K C 2.094 178.704 176.600 0.016 0.000 1.052 181 K CA 0.955 57.269 56.287 0.043 0.000 0.956 181 K CB -0.054 32.529 32.500 0.139 0.000 0.735 181 K HN 0.404 nan 8.250 nan 0.000 0.451 182 L N 0.819 122.056 121.223 0.024 0.000 2.093 182 L HA -0.151 4.189 4.340 0.001 0.000 0.208 182 L C 2.281 179.155 176.870 0.007 0.000 1.085 182 L CA 0.945 55.791 54.840 0.009 0.000 0.755 182 L CB -0.289 41.772 42.059 0.003 0.000 0.904 182 L HN 0.180 nan 8.230 nan 0.000 0.435 183 I N -0.034 120.539 120.570 0.005 0.000 2.226 183 I HA -0.284 3.887 4.170 0.001 0.000 0.245 183 I C 2.776 178.890 176.117 -0.004 0.000 1.100 183 I CA 1.234 62.541 61.300 0.011 0.000 1.374 183 I CB -0.465 37.542 38.000 0.010 0.000 1.057 183 I HN 0.189 nan 8.210 nan 0.000 0.413 184 A N -0.163 122.636 122.820 -0.035 0.000 1.972 184 A HA -0.245 4.075 4.320 0.001 0.000 0.219 184 A C 2.156 179.720 177.584 -0.033 0.000 1.169 184 A CA 1.476 53.478 52.037 -0.058 0.000 0.635 184 A CB -0.483 18.443 19.000 -0.122 0.000 0.810 184 A HN 0.381 nan 8.150 nan 0.000 0.446 185 Q N -1.001 118.788 119.800 -0.018 0.000 2.482 185 Q HA 0.014 4.355 4.340 0.001 0.000 0.209 185 Q C 0.061 176.061 176.000 -0.001 0.000 0.961 185 Q CA 0.755 56.553 55.803 -0.008 0.000 0.945 185 Q CB -0.072 28.666 28.738 -0.001 0.000 1.012 185 Q HN 0.592 nan 8.270 nan 0.000 0.515 186 D N -0.714 119.688 120.400 0.004 0.000 2.723 186 D HA -0.213 4.427 4.640 0.001 0.000 0.236 186 D C -0.027 176.283 176.300 0.015 0.000 1.138 186 D CA 0.816 54.823 54.000 0.013 0.000 0.676 186 D CB -0.709 40.097 40.800 0.010 0.000 1.069 186 D HN 0.353 nan 8.370 nan 0.000 0.430 187 K N -0.455 119.954 120.400 0.015 0.000 2.356 187 K HA 0.124 4.444 4.320 0.001 0.000 0.195 187 K C 0.819 177.432 176.600 0.022 0.000 1.037 187 K CA -0.113 56.182 56.287 0.014 0.000 1.014 187 K CB 0.765 33.269 32.500 0.007 0.000 0.815 187 K HN 0.215 nan 8.250 nan 0.000 0.507 188 I N 2.690 123.281 120.570 0.035 0.000 2.352 188 I HA 0.140 4.310 4.170 0.001 0.000 0.290 188 I C 0.217 176.370 176.117 0.060 0.000 1.036 188 I CA 0.045 61.377 61.300 0.054 0.000 1.336 188 I CB 0.615 38.664 38.000 0.081 0.000 1.407 188 I HN -0.032 nan 8.210 nan 0.000 0.497 189 K N 6.974 127.404 120.400 0.050 0.000 2.427 189 K HA 0.699 5.020 4.320 0.001 0.000 0.252 189 K C -0.935 175.684 176.600 0.032 0.000 0.931 189 K CA -0.626 55.683 56.287 0.037 0.000 0.793 189 K CB 1.328 33.844 32.500 0.026 0.000 1.211 189 K HN 0.570 nan 8.250 nan 0.000 0.426 190 L N 2.249 123.478 121.223 0.010 0.000 2.367 190 L HA 0.276 4.616 4.340 0.001 0.000 0.275 190 L C 0.422 177.297 176.870 0.009 0.000 1.129 190 L CA -0.844 53.993 54.840 -0.005 0.000 0.839 190 L CB 0.967 43.000 42.059 -0.044 0.000 1.133 190 L HN 0.787 nan 8.230 nan 0.000 0.453 191 C N 1.788 121.097 119.300 0.014 0.000 2.553 191 C HA 0.033 4.493 4.460 0.001 0.000 0.345 191 C C 1.855 176.856 174.990 0.019 0.000 1.369 191 C CA -0.666 58.362 59.018 0.017 0.000 2.447 191 C CB 0.459 28.210 27.740 0.019 0.000 2.358 191 C HN 0.815 nan 8.230 nan 0.000 0.676 192 D N 1.077 121.489 120.400 0.019 0.000 2.144 192 D HA -0.128 4.512 4.640 0.001 0.000 0.199 192 D C 1.480 177.794 176.300 0.023 0.000 0.984 192 D CA 1.624 55.637 54.000 0.021 0.000 0.834 192 D CB -0.431 40.380 40.800 0.018 0.000 0.955 192 D HN 0.760 nan 8.370 nan 0.000 0.465 193 D N -0.888 119.524 120.400 0.021 0.000 2.363 193 D HA 0.041 4.682 4.640 0.001 0.000 0.220 193 D C 1.578 177.893 176.300 0.025 0.000 0.994 193 D CA 1.045 55.058 54.000 0.021 0.000 0.890 193 D CB -0.053 40.756 40.800 0.016 0.000 0.906 193 D HN 0.279 nan 8.370 nan 0.000 0.530 194 G N -0.267 108.549 108.800 0.025 0.000 2.213 194 G HA2 -0.243 3.718 3.960 0.001 0.000 0.226 194 G HA3 -0.243 3.718 3.960 0.001 0.000 0.226 194 G C 0.532 175.434 174.900 0.004 0.000 0.992 194 G CA 0.317 45.434 45.100 0.027 0.000 0.632 194 G HN 0.785 nan 8.290 nan 0.000 0.511 195 T N -0.985 113.573 114.554 0.007 0.000 2.849 195 T HA 0.672 5.022 4.350 0.001 0.000 0.284 195 T C 0.415 175.125 174.700 0.016 0.000 1.004 195 T CA -0.062 62.041 62.100 0.006 0.000 1.021 195 T CB 2.381 71.255 68.868 0.011 0.000 1.013 195 T HN 0.808 nan 8.240 nan 0.000 0.527 196 V N 1.399 121.330 119.914 0.028 0.000 2.617 196 V HA 0.770 4.891 4.120 0.001 0.000 0.298 196 V C 0.547 176.665 176.094 0.040 0.000 1.048 196 V CA -0.482 61.846 62.300 0.047 0.000 0.964 196 V CB 0.747 32.619 31.823 0.082 0.000 1.004 196 V HN 1.322 nan 8.190 nan 0.000 0.466 197 Q N 1.090 120.914 119.800 0.040 0.000 2.389 197 Q HA 0.591 4.932 4.340 0.001 0.000 0.277 197 Q C -0.727 175.289 176.000 0.028 0.000 1.082 197 Q CA -0.485 55.339 55.803 0.034 0.000 0.810 197 Q CB 1.664 30.421 28.738 0.031 0.000 1.374 197 Q HN 0.999 nan 8.270 nan 0.000 0.422 198 C N 1.975 121.285 119.300 0.017 0.000 2.369 198 C HA 0.699 5.159 4.460 0.001 0.000 0.358 198 C C 1.543 176.539 174.990 0.010 0.000 1.274 198 C CA 0.653 59.676 59.018 0.007 0.000 1.935 198 C CB 0.020 27.752 27.740 -0.014 0.000 2.431 198 C HN 1.016 nan 8.230 nan 0.000 0.545 199 T N 2.371 116.931 114.554 0.011 0.000 3.278 199 T HA 0.452 4.802 4.350 0.001 0.000 0.251 199 T C 0.609 175.314 174.700 0.008 0.000 1.039 199 T CA 0.235 62.342 62.100 0.012 0.000 0.935 199 T CB -0.149 68.727 68.868 0.013 0.000 1.034 199 T HN 1.013 nan 8.240 nan 0.000 0.575 200 G N -0.275 108.526 108.800 0.003 0.000 3.135 200 G HA2 0.573 4.534 3.960 0.001 0.000 0.278 200 G HA3 0.573 4.534 3.960 0.001 0.000 0.278 200 G C 0.512 175.410 174.900 -0.004 0.000 1.302 200 G CA -0.090 45.010 45.100 0.000 0.000 0.880 200 G HN 0.091 nan 8.290 nan 0.000 0.574 201 E N -0.386 119.810 120.200 -0.006 0.000 2.358 201 E HA 0.075 4.425 4.350 0.001 0.000 0.195 201 E C 0.795 177.378 176.600 -0.028 0.000 1.010 201 E CA 0.765 57.160 56.400 -0.008 0.000 0.856 201 E CB -0.514 29.185 29.700 -0.002 0.000 0.795 201 E HN 0.520 nan 8.360 nan 0.000 0.504 202 D N 0.196 120.573 120.400 -0.038 0.000 2.382 202 D HA 0.315 4.955 4.640 0.001 0.000 0.240 202 D C -0.371 175.856 176.300 -0.121 0.000 1.146 202 D CA 0.248 54.206 54.000 -0.071 0.000 0.897 202 D CB 1.080 41.847 40.800 -0.055 0.000 1.197 202 D HN 0.228 nan 8.370 nan 0.000 0.432 203 E N 0.325 120.393 120.200 -0.220 0.000 2.227 203 E HA 0.267 4.617 4.350 0.001 0.000 0.268 203 E C 0.110 176.459 176.600 -0.417 0.000 0.907 203 E CA -0.514 55.631 56.400 -0.425 0.000 0.786 203 E CB 1.582 30.831 29.700 -0.751 0.000 1.191 203 E HN 0.259 nan 8.360 nan 0.000 0.411 204 L N 3.237 124.242 121.223 -0.364 0.000 2.592 204 L HA 0.289 4.629 4.340 0.001 0.000 0.227 204 L C -0.162 176.646 176.870 -0.102 0.000 1.127 204 L CA -0.138 54.605 54.840 -0.163 0.000 0.884 204 L CB -0.444 41.594 42.059 -0.035 0.000 1.065 204 L HN 0.398 nan 8.230 nan 0.000 0.457 205 F N -0.809 119.116 119.950 -0.041 0.000 2.522 205 F HA 0.772 5.299 4.527 0.001 0.000 0.324 205 F C -0.779 174.945 175.800 -0.126 0.000 1.077 205 F CA -1.319 56.607 58.000 -0.123 0.000 0.944 205 F CB 1.019 39.937 39.000 -0.135 0.000 1.175 205 F HN -0.329 nan 8.300 nan 0.000 0.468 206 L N 2.868 124.065 121.223 -0.043 0.000 2.436 206 L HA 0.486 4.826 4.340 0.001 0.000 0.268 206 L C -1.519 175.236 176.870 -0.192 0.000 0.974 206 L CA -0.541 54.284 54.840 -0.026 0.000 0.826 206 L CB 2.327 44.370 42.059 -0.027 0.000 1.291 206 L HN 0.617 nan 8.230 nan 0.000 0.406 207 F N 1.915 121.954 119.950 0.149 0.000 2.332 207 F HA 0.374 4.902 4.527 0.001 0.000 0.368 207 F C 0.227 176.076 175.800 0.083 0.000 1.110 207 F CA -0.649 57.415 58.000 0.107 0.000 1.087 207 F CB 1.383 40.446 39.000 0.105 0.000 1.235 207 F HN 0.333 nan 8.300 nan 0.000 0.470 208 Q N 2.769 122.679 119.800 0.184 0.000 2.503 208 Q HA 0.250 4.590 4.340 0.001 0.000 0.227 208 Q C 1.148 177.244 176.000 0.160 0.000 1.109 208 Q CA 0.009 55.895 55.803 0.138 0.000 0.922 208 Q CB 0.972 29.757 28.738 0.079 0.000 1.249 208 Q HN 0.848 nan 8.270 nan 0.000 0.530 209 E N 2.056 122.364 120.200 0.180 0.000 2.338 209 E HA -0.095 4.255 4.350 0.001 0.000 0.197 209 E C 0.392 177.144 176.600 0.253 0.000 1.007 209 E CA 0.673 57.192 56.400 0.198 0.000 0.849 209 E CB -0.252 29.547 29.700 0.165 0.000 0.774 209 E HN 0.435 nan 8.360 nan 0.000 0.506 210 N N -0.179 118.645 118.700 0.206 0.000 2.492 210 N HA 0.246 4.986 4.740 0.001 0.000 0.260 210 N C -0.226 175.501 175.510 0.362 0.000 1.215 210 N CA -0.167 53.030 53.050 0.245 0.000 0.923 210 N CB 0.382 38.948 38.487 0.132 0.000 1.092 210 N HN 0.352 nan 8.380 nan 0.000 0.448 211 F N 0.000 119.963 119.950 0.022 0.000 2.286 211 F HA 0.000 4.527 4.527 0.001 0.000 0.279 211 F CA 0.000 58.011 58.000 0.018 0.000 1.383 211 F CB 0.000 39.010 39.000 0.016 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574