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 2qoj_1_Z DATA FIRST_RESID 1 DATA SEQUENCE GSDLTYAYLV GLFEGDGYFS ITKKGKYLTY ELGIELSIKD VQLIYKIKKI DATA SEQUENCE LGIGIVSFRK RNEIEXVALR IRDKNHLKSF ILPIFEKYPX FSNKQYDYLR DATA SEQUENCE FRNALLSGII SLEDLPDYTR SDEPLNSIES IINTSYFSAW LVGFIEAEGC DATA SEQUENCE FSVYKLNKDD DYLIASFDIA QRDGDILISA IRKYLSFTTK VYLDKTNCSK DATA SEQUENCE LKVTSVRSVE NIIKFLQNAP VKLLGNKKLQ YLLWLKQLRK ISRYSEKIKI DATA SEQUENCE PSNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.357 3.960 0.661 0.000 0.244 1 G C 0.000 174.828 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 2 S N -1.215 114.437 115.700 -0.080 0.000 3.579 2 S HA -0.176 4.691 4.470 0.661 0.000 0.295 2 S C 1.107 175.741 174.600 0.057 0.000 1.617 2 S CA 1.412 59.599 58.200 -0.021 0.000 1.318 2 S CB -0.021 63.156 63.200 -0.039 0.000 0.570 2 S HN 0.547 nan 8.310 nan 0.000 0.346 3 D N 0.795 121.276 120.400 0.135 0.000 2.213 3 D HA 0.019 5.055 4.640 0.661 0.000 0.205 3 D C 1.683 178.158 176.300 0.293 0.000 0.961 3 D CA 0.966 55.140 54.000 0.290 0.000 0.853 3 D CB -0.020 40.932 40.800 0.253 0.000 0.967 3 D HN 0.425 nan 8.370 nan 0.000 0.496 4 L N 1.082 122.366 121.223 0.101 0.000 2.591 4 L HA -0.010 4.727 4.340 0.661 0.000 0.228 4 L C 2.399 179.226 176.870 -0.072 0.000 1.133 4 L CA 0.422 55.221 54.840 -0.068 0.000 0.880 4 L CB -0.169 41.887 42.059 -0.006 0.000 1.033 4 L HN 0.021 nan 8.230 nan 0.000 0.450 5 T N -4.166 110.356 114.554 -0.054 0.000 2.951 5 T HA -0.176 4.571 4.350 0.661 0.000 0.268 5 T C 1.659 176.329 174.700 -0.051 0.000 1.073 5 T CA 0.907 62.944 62.100 -0.106 0.000 1.134 5 T CB -0.419 68.308 68.868 -0.235 0.000 0.884 5 T HN 0.265 nan 8.240 nan 0.000 0.479 6 Y N 1.823 122.127 120.300 0.006 0.000 2.242 6 Y HA 0.160 5.103 4.550 0.654 0.000 0.291 6 Y C 3.046 178.864 175.900 -0.136 0.000 1.137 6 Y CA 0.704 58.817 58.100 0.022 0.000 1.181 6 Y CB -0.536 38.024 38.460 0.166 0.000 0.989 6 Y HN 0.302 nan 8.280 nan 0.000 0.527 7 A N -0.493 122.102 122.820 -0.375 0.000 1.933 7 A HA -0.269 4.448 4.320 0.661 0.000 0.218 7 A C 2.012 179.585 177.584 -0.018 0.000 1.175 7 A CA 1.684 53.441 52.037 -0.466 0.000 0.628 7 A CB -1.327 17.234 19.000 -0.730 0.000 0.814 7 A HN 0.686 nan 8.150 nan 0.000 0.444 8 Y N 0.392 120.627 120.300 -0.108 0.000 2.181 8 Y HA -0.150 4.804 4.550 0.673 0.000 0.288 8 Y C 1.865 177.733 175.900 -0.052 0.000 1.146 8 Y CA 1.840 59.895 58.100 -0.076 0.000 1.164 8 Y CB -0.250 38.153 38.460 -0.095 0.000 0.982 8 Y HN 0.194 nan 8.280 nan 0.000 0.515 9 L N -0.115 121.154 121.223 0.077 0.000 2.083 9 L HA -0.167 4.570 4.340 0.661 0.000 0.209 9 L C 2.709 179.661 176.870 0.137 0.000 1.083 9 L CA 1.310 56.201 54.840 0.085 0.000 0.752 9 L CB -0.763 41.449 42.059 0.255 0.000 0.899 9 L HN 0.420 nan 8.230 nan 0.000 0.433 10 V N -0.737 119.180 119.914 0.006 0.000 2.427 10 V HA -0.087 4.430 4.120 0.661 0.000 0.248 10 V C 2.271 178.490 176.094 0.208 0.000 1.051 10 V CA 1.957 64.266 62.300 0.016 0.000 1.048 10 V CB -0.854 30.755 31.823 -0.358 0.000 0.666 10 V HN 0.389 nan 8.190 nan 0.000 0.456 11 G N 0.471 109.248 108.800 -0.038 0.000 2.446 11 G HA2 -0.292 4.065 3.960 0.661 0.000 0.217 11 G HA3 -0.292 4.065 3.960 0.661 0.000 0.217 11 G C 1.540 176.272 174.900 -0.281 0.000 1.168 11 G CA 1.428 46.195 45.100 -0.556 0.000 0.771 11 G HN 0.579 nan 8.290 nan 0.000 0.551 12 L N -0.478 120.527 121.223 -0.363 0.000 2.027 12 L HA 0.211 4.948 4.340 0.661 0.000 0.206 12 L C 2.524 179.267 176.870 -0.211 0.000 1.074 12 L CA 1.482 56.089 54.840 -0.389 0.000 0.745 12 L CB -0.772 40.923 42.059 -0.607 0.000 0.898 12 L HN 0.204 nan 8.230 nan 0.000 0.433 13 F N 0.275 120.203 119.950 -0.037 0.000 2.216 13 F HA -0.177 4.732 4.527 0.637 0.000 0.300 13 F C 2.587 178.490 175.800 0.172 0.000 1.085 13 F CA 1.657 59.703 58.000 0.077 0.000 1.326 13 F CB -0.231 38.906 39.000 0.229 0.000 1.027 13 F HN 0.274 nan 8.300 nan 0.000 0.497 14 E N 0.038 120.496 120.200 0.430 0.000 2.051 14 E HA -0.138 4.609 4.350 0.661 0.000 0.192 14 E C 2.565 179.396 176.600 0.384 0.000 0.991 14 E CA 1.232 57.917 56.400 0.476 0.000 0.799 14 E CB -0.521 29.561 29.700 0.637 0.000 0.748 14 E HN 0.349 nan 8.360 nan 0.000 0.449 15 G N 0.194 109.134 108.800 0.233 0.000 2.433 15 G HA2 -0.228 4.129 3.960 0.661 0.000 0.216 15 G HA3 -0.228 4.129 3.960 0.661 0.000 0.216 15 G C 1.119 175.995 174.900 -0.040 0.000 1.186 15 G CA 1.245 46.307 45.100 -0.063 0.000 0.779 15 G HN 0.240 nan 8.290 nan 0.000 0.543 16 D N -0.537 119.829 120.400 -0.056 0.000 2.474 16 D HA 0.210 5.247 4.640 0.661 0.000 0.213 16 D C 1.389 177.705 176.300 0.027 0.000 1.120 16 D CA 0.306 54.272 54.000 -0.057 0.000 0.836 16 D CB 0.733 41.443 40.800 -0.152 0.000 1.019 16 D HN 0.282 nan 8.370 nan 0.000 0.507 17 G N -0.137 108.708 108.800 0.074 0.000 2.532 17 G HA2 0.527 4.884 3.960 0.661 0.000 0.291 17 G HA3 0.527 4.884 3.960 0.661 0.000 0.291 17 G C -1.048 174.035 174.900 0.306 0.000 1.349 17 G CA -0.573 44.608 45.100 0.135 0.000 1.038 17 G HN 0.142 nan 8.290 nan 0.000 0.518 18 Y N -3.237 117.081 120.300 0.029 0.000 2.424 18 Y HA 0.606 5.538 4.550 0.636 0.000 0.323 18 Y C -1.538 174.266 175.900 -0.160 0.000 1.174 18 Y CA -1.789 56.323 58.100 0.020 0.000 1.060 18 Y CB 0.742 39.230 38.460 0.046 0.000 1.314 18 Y HN 0.338 nan 8.280 nan 0.000 0.439 19 F N 2.884 122.828 119.950 -0.010 0.000 2.396 19 F HA 0.655 5.189 4.527 0.012 0.000 0.343 19 F C 0.547 176.403 175.800 0.093 0.000 1.104 19 F CA 0.039 57.924 58.000 -0.191 0.000 1.161 19 F CB 1.907 40.688 39.000 -0.365 0.000 1.146 19 F HN 0.657 nan 8.300 nan 0.000 0.522 20 S N 4.081 119.974 115.700 0.322 0.000 2.536 20 S HA 0.768 5.635 4.470 0.661 0.000 0.271 20 S C -1.270 173.513 174.600 0.306 0.000 1.134 20 S CA -0.819 57.578 58.200 0.327 0.000 0.897 20 S CB 1.135 64.521 63.200 0.311 0.000 1.094 20 S HN 0.482 nan 8.310 nan 0.000 0.473 21 I N 3.311 123.956 120.570 0.125 0.000 2.410 21 I HA 0.448 5.014 4.170 0.661 0.000 0.286 21 I C -0.131 175.940 176.117 -0.078 0.000 1.009 21 I CA -0.455 60.766 61.300 -0.132 0.000 1.111 21 I CB 2.112 39.882 38.000 -0.383 0.000 1.262 21 I HN 0.873 nan 8.210 nan 0.000 0.443 22 T N 1.982 116.497 114.554 -0.064 0.000 2.863 22 T HA 0.461 5.208 4.350 0.661 0.000 0.285 22 T C -0.387 174.297 174.700 -0.027 0.000 1.009 22 T CA -1.115 60.977 62.100 -0.015 0.000 0.989 22 T CB 1.740 70.628 68.868 0.034 0.000 1.004 22 T HN 0.625 nan 8.240 nan 0.000 0.455 23 K N 1.699 122.090 120.400 -0.015 0.000 2.436 23 K HA 0.174 4.891 4.320 0.661 0.000 0.275 23 K C -0.293 176.318 176.600 0.019 0.000 0.999 23 K CA -0.350 55.933 56.287 -0.007 0.000 0.980 23 K CB 0.480 32.973 32.500 -0.012 0.000 0.919 23 K HN 0.740 nan 8.250 nan 0.000 0.484 24 K N 3.070 123.493 120.400 0.039 0.000 2.687 24 K HA 0.164 4.881 4.320 0.661 0.000 0.197 24 K C 0.321 176.966 176.600 0.075 0.000 1.049 24 K CA 0.120 56.447 56.287 0.066 0.000 1.030 24 K CB 0.371 32.929 32.500 0.096 0.000 1.261 24 K HN 0.997 nan 8.250 nan 0.000 0.565 25 G N 3.096 111.919 108.800 0.038 0.000 2.793 25 G HA2 -0.446 3.911 3.960 0.661 0.000 0.334 25 G HA3 -0.446 3.911 3.960 0.661 0.000 0.334 25 G C 0.738 175.616 174.900 -0.037 0.000 1.186 25 G CA 0.865 45.975 45.100 0.016 0.000 0.960 25 G HN 0.547 nan 8.290 nan 0.000 0.562 26 K N -0.071 120.278 120.400 -0.085 0.000 2.393 26 K HA 0.403 5.120 4.320 0.661 0.000 0.193 26 K C 0.534 176.800 176.600 -0.558 0.000 1.026 26 K CA 0.125 56.208 56.287 -0.340 0.000 1.064 26 K CB 0.107 32.321 32.500 -0.476 0.000 0.833 26 K HN 0.547 nan 8.250 nan 0.000 0.521 27 Y N -0.851 119.451 120.300 0.004 0.000 3.123 27 Y HA 0.472 5.417 4.550 0.659 0.000 0.305 27 Y C -0.356 175.541 175.900 -0.004 0.000 1.560 27 Y CA -1.218 56.886 58.100 0.007 0.000 1.048 27 Y CB 1.018 39.490 38.460 0.019 0.000 1.380 27 Y HN -0.335 nan 8.280 nan 0.000 0.618 28 L N 0.071 121.420 121.223 0.210 0.000 2.388 28 L HA 0.572 5.309 4.340 0.661 0.000 0.264 28 L C -1.175 175.738 176.870 0.073 0.000 0.998 28 L CA -0.758 54.116 54.840 0.056 0.000 0.817 28 L CB 2.444 44.464 42.059 -0.066 0.000 1.338 28 L HN 0.487 nan 8.230 nan 0.000 0.414 29 T N 0.745 115.304 114.554 0.008 0.000 2.756 29 T HA 0.459 5.206 4.350 0.661 0.000 0.290 29 T C -0.876 173.830 174.700 0.011 0.000 0.985 29 T CA -0.295 61.844 62.100 0.065 0.000 0.955 29 T CB 0.183 69.095 68.868 0.073 0.000 0.930 29 T HN 0.126 nan 8.240 nan 0.000 0.451 30 Y N 2.366 122.716 120.300 0.084 0.000 2.327 30 Y HA 0.493 5.432 4.550 0.648 0.000 0.336 30 Y C 0.783 176.857 175.900 0.290 0.000 1.035 30 Y CA -0.551 57.645 58.100 0.161 0.000 1.165 30 Y CB 0.949 39.387 38.460 -0.038 0.000 1.181 30 Y HN 0.590 nan 8.280 nan 0.000 0.494 31 E N 3.215 123.745 120.200 0.550 0.000 2.343 31 E HA 0.477 5.223 4.350 0.661 0.000 0.278 31 E C -2.234 174.340 176.600 -0.043 0.000 0.910 31 E CA -1.062 55.478 56.400 0.233 0.000 0.757 31 E CB 1.987 31.766 29.700 0.132 0.000 1.218 31 E HN 0.547 nan 8.360 nan 0.000 0.435 32 L N 3.118 124.175 121.223 -0.277 0.000 2.325 32 L HA 0.800 5.537 4.340 0.661 0.000 0.281 32 L C -0.749 175.819 176.870 -0.503 0.000 1.004 32 L CA -0.022 54.411 54.840 -0.679 0.000 0.823 32 L CB 1.502 42.940 42.059 -1.035 0.000 1.236 32 L HN 0.547 nan 8.230 nan 0.000 0.415 33 G N 4.853 113.180 108.800 -0.788 0.000 2.519 33 G HA2 0.721 5.078 3.960 0.661 0.000 0.307 33 G HA3 0.721 5.078 3.960 0.661 0.000 0.307 33 G C -1.583 172.903 174.900 -0.690 0.000 1.266 33 G CA -0.625 44.005 45.100 -0.783 0.000 0.970 33 G HN 0.589 nan 8.290 nan 0.000 0.481 34 I N -0.463 119.934 120.570 -0.288 0.000 2.499 34 I HA 0.521 5.088 4.170 0.661 0.000 0.288 34 I C -0.461 175.623 176.117 -0.056 0.000 1.048 34 I CA -0.814 60.378 61.300 -0.179 0.000 1.062 34 I CB 2.612 40.371 38.000 -0.401 0.000 1.238 34 I HN 0.491 nan 8.210 nan 0.000 0.426 35 E N 6.537 126.778 120.200 0.068 0.000 2.191 35 E HA 0.687 5.434 4.350 0.661 0.000 0.263 35 E C -1.673 174.904 176.600 -0.038 0.000 0.881 35 E CA -0.546 55.859 56.400 0.008 0.000 0.757 35 E CB 1.442 31.183 29.700 0.068 0.000 1.147 35 E HN 0.634 nan 8.360 nan 0.000 0.414 36 L N 2.044 123.219 121.223 -0.080 0.000 2.303 36 L HA 0.426 5.163 4.340 0.661 0.000 0.266 36 L C 0.486 177.325 176.870 -0.052 0.000 1.011 36 L CA -1.117 53.677 54.840 -0.076 0.000 0.818 36 L CB 1.830 43.829 42.059 -0.100 0.000 1.326 36 L HN 0.494 nan 8.230 nan 0.000 0.435 37 S N 0.359 116.038 115.700 -0.035 0.000 2.558 37 S HA -0.032 4.834 4.470 0.661 0.000 0.287 37 S C 1.050 175.652 174.600 0.004 0.000 1.321 37 S CA -0.262 57.932 58.200 -0.011 0.000 1.048 37 S CB 0.299 63.495 63.200 -0.007 0.000 0.844 37 S HN 0.498 nan 8.310 nan 0.000 0.512 38 I N 3.917 124.508 120.570 0.035 0.000 2.657 38 I HA -0.113 4.454 4.170 0.661 0.000 0.261 38 I C 2.088 178.245 176.117 0.066 0.000 1.212 38 I CA 1.518 62.864 61.300 0.077 0.000 1.453 38 I CB -0.280 37.782 38.000 0.103 0.000 1.092 38 I HN 0.705 nan 8.210 nan 0.000 0.452 39 K N -0.264 120.160 120.400 0.041 0.000 2.281 39 K HA -0.153 4.564 4.320 0.661 0.000 0.203 39 K C 0.805 177.428 176.600 0.037 0.000 1.046 39 K CA 1.162 57.472 56.287 0.038 0.000 0.938 39 K CB -0.191 32.325 32.500 0.026 0.000 0.737 39 K HN 0.413 nan 8.250 nan 0.000 0.458 40 D N 0.453 120.869 120.400 0.025 0.000 2.424 40 D HA 0.042 5.079 4.640 0.661 0.000 0.220 40 D C 1.330 177.640 176.300 0.017 0.000 1.150 40 D CA 0.087 54.094 54.000 0.011 0.000 0.831 40 D CB 0.672 41.456 40.800 -0.026 0.000 0.981 40 D HN -0.147 nan 8.370 nan 0.000 0.500 41 V N 1.079 121.032 119.914 0.066 0.000 2.392 41 V HA -0.259 4.258 4.120 0.661 0.000 0.249 41 V C 2.530 178.716 176.094 0.154 0.000 1.059 41 V CA 1.459 63.827 62.300 0.114 0.000 1.051 41 V CB -0.183 31.805 31.823 0.275 0.000 0.658 41 V HN 0.213 nan 8.190 nan 0.000 0.455 42 Q N -0.715 119.172 119.800 0.145 0.000 2.084 42 Q HA -0.171 4.565 4.340 0.661 0.000 0.202 42 Q C 2.242 178.311 176.000 0.114 0.000 0.978 42 Q CA 1.508 57.404 55.803 0.155 0.000 0.844 42 Q CB -0.650 28.149 28.738 0.101 0.000 0.898 42 Q HN 0.594 nan 8.270 nan 0.000 0.426 43 L N 0.545 121.801 121.223 0.056 0.000 2.083 43 L HA -0.129 4.608 4.340 0.661 0.000 0.209 43 L C 2.004 178.862 176.870 -0.019 0.000 1.083 43 L CA 1.289 56.143 54.840 0.023 0.000 0.752 43 L CB -0.536 41.530 42.059 0.011 0.000 0.899 43 L HN 0.073 nan 8.230 nan 0.000 0.433 44 I N -0.676 119.845 120.570 -0.082 0.000 2.118 44 I HA -0.362 4.204 4.170 0.661 0.000 0.241 44 I C 2.517 178.518 176.117 -0.193 0.000 1.070 44 I CA 1.920 63.101 61.300 -0.199 0.000 1.327 44 I CB -1.424 36.374 38.000 -0.337 0.000 1.034 44 I HN 0.321 nan 8.210 nan 0.000 0.405 45 Y N 1.035 121.341 120.300 0.009 0.000 2.352 45 Y HA -0.162 4.788 4.550 0.666 0.000 0.292 45 Y C 2.556 178.458 175.900 0.003 0.000 1.136 45 Y CA 0.977 59.087 58.100 0.016 0.000 1.227 45 Y CB -0.336 38.144 38.460 0.034 0.000 0.991 45 Y HN 0.145 nan 8.280 nan 0.000 0.545 46 K N 0.121 120.593 120.400 0.120 0.000 2.148 46 K HA -0.133 4.584 4.320 0.661 0.000 0.204 46 K C 1.763 178.381 176.600 0.029 0.000 1.050 46 K CA 1.377 57.697 56.287 0.054 0.000 0.942 46 K CB -0.176 32.337 32.500 0.022 0.000 0.724 46 K HN 0.342 nan 8.250 nan 0.000 0.446 47 I N 1.035 121.620 120.570 0.025 0.000 2.202 47 I HA -0.269 4.297 4.170 0.661 0.000 0.242 47 I C 2.503 178.650 176.117 0.049 0.000 1.091 47 I CA 1.124 62.447 61.300 0.039 0.000 1.368 47 I CB -0.196 37.816 38.000 0.019 0.000 1.058 47 I HN 0.104 nan 8.210 nan 0.000 0.410 48 K N 1.800 122.222 120.400 0.036 0.000 2.032 48 K HA -0.283 4.434 4.320 0.661 0.000 0.209 48 K C 2.223 178.848 176.600 0.041 0.000 1.048 48 K CA 1.956 58.271 56.287 0.046 0.000 0.927 48 K CB -0.119 32.417 32.500 0.061 0.000 0.712 48 K HN 0.122 nan 8.250 nan 0.000 0.441 49 K N 0.713 121.146 120.400 0.055 0.000 2.074 49 K HA -0.174 4.542 4.320 0.661 0.000 0.209 49 K C 1.933 178.523 176.600 -0.017 0.000 1.048 49 K CA 1.914 58.215 56.287 0.022 0.000 0.926 49 K CB -0.186 32.331 32.500 0.028 0.000 0.713 49 K HN 0.217 nan 8.250 nan 0.000 0.444 50 I N 0.845 121.396 120.570 -0.032 0.000 2.252 50 I HA -0.252 4.315 4.170 0.661 0.000 0.245 50 I C 2.073 178.170 176.117 -0.033 0.000 1.102 50 I CA 1.084 62.332 61.300 -0.087 0.000 1.385 50 I CB -0.064 37.833 38.000 -0.172 0.000 1.064 50 I HN 0.170 nan 8.210 nan 0.000 0.414 51 L N -0.315 120.915 121.223 0.012 0.000 2.307 51 L HA 0.176 4.912 4.340 0.661 0.000 0.211 51 L C 1.807 178.596 176.870 -0.136 0.000 1.099 51 L CA 0.805 55.663 54.840 0.030 0.000 0.816 51 L CB -0.456 41.646 42.059 0.070 0.000 0.952 51 L HN 0.476 nan 8.230 nan 0.000 0.455 52 G N 0.951 109.682 108.800 -0.115 0.000 2.176 52 G HA2 -0.252 4.105 3.960 0.661 0.000 0.253 52 G HA3 -0.252 4.105 3.960 0.661 0.000 0.253 52 G C 0.304 175.099 174.900 -0.175 0.000 0.979 52 G CA 0.476 45.471 45.100 -0.177 0.000 0.641 52 G HN 0.389 nan 8.290 nan 0.000 0.530 53 I N -3.875 116.631 120.570 -0.107 0.000 3.191 53 I HA 0.822 5.389 4.170 0.661 0.000 0.313 53 I C 0.236 176.385 176.117 0.052 0.000 1.193 53 I CA -0.657 60.631 61.300 -0.020 0.000 0.968 53 I CB 2.007 39.993 38.000 -0.022 0.000 1.262 53 I HN 1.799 nan 8.210 nan 0.000 0.456 54 G N 3.321 112.179 108.800 0.097 0.000 2.885 54 G HA2 0.100 4.457 3.960 0.661 0.000 0.685 54 G HA3 0.100 4.457 3.960 0.661 0.000 0.685 54 G C -1.378 173.550 174.900 0.048 0.000 1.216 54 G CA -0.906 44.233 45.100 0.066 0.000 0.790 54 G HN 0.601 nan 8.290 nan 0.000 0.631 55 I N 1.633 122.221 120.570 0.030 0.000 2.396 55 I HA 0.435 5.002 4.170 0.661 0.000 0.292 55 I C 0.813 176.909 176.117 -0.036 0.000 0.999 55 I CA -0.697 60.616 61.300 0.022 0.000 1.310 55 I CB 1.375 39.394 38.000 0.032 0.000 1.404 55 I HN 0.328 nan 8.210 nan 0.000 0.496 56 V N 5.977 125.865 119.914 -0.045 0.000 2.427 56 V HA 0.549 5.065 4.120 0.661 0.000 0.286 56 V C 0.164 176.157 176.094 -0.167 0.000 1.034 56 V CA -0.350 61.842 62.300 -0.180 0.000 0.893 56 V CB 1.680 33.366 31.823 -0.228 0.000 0.982 56 V HN 0.954 nan 8.190 nan 0.000 0.452 57 S N 3.750 119.225 115.700 -0.375 0.000 2.564 57 S HA 0.853 5.720 4.470 0.661 0.000 0.274 57 S C -1.264 173.003 174.600 -0.554 0.000 1.124 57 S CA -0.717 57.331 58.200 -0.253 0.000 0.869 57 S CB 1.797 64.951 63.200 -0.077 0.000 1.105 57 S HN 0.277 nan 8.310 nan 0.000 0.472 58 F N 0.540 120.501 119.950 0.019 0.000 2.532 58 F HA 0.725 5.652 4.527 0.667 0.000 0.321 58 F C 0.750 176.561 175.800 0.018 0.000 1.089 58 F CA -0.701 57.310 58.000 0.018 0.000 0.926 58 F CB 1.980 40.996 39.000 0.028 0.000 1.168 58 F HN 0.382 nan 8.300 nan 0.000 0.459 59 R N 1.325 121.917 120.500 0.153 0.000 2.604 59 R HA 0.283 5.019 4.340 0.661 0.000 0.281 59 R C -0.201 176.148 176.300 0.083 0.000 1.020 59 R CA -0.761 55.392 56.100 0.089 0.000 0.899 59 R CB 2.599 32.922 30.300 0.039 0.000 1.205 59 R HN 0.712 nan 8.270 nan 0.000 0.450 60 K N 1.301 121.739 120.400 0.064 0.000 2.374 60 K HA 0.113 4.830 4.320 0.661 0.000 0.202 60 K C -0.400 176.219 176.600 0.032 0.000 1.040 60 K CA -0.170 56.146 56.287 0.049 0.000 1.085 60 K CB 0.483 33.011 32.500 0.047 0.000 0.873 60 K HN 0.337 nan 8.250 nan 0.000 0.539 61 R N 2.047 122.562 120.500 0.026 0.000 2.339 61 R HA -0.217 4.520 4.340 0.661 0.000 0.240 61 R C -0.142 176.166 176.300 0.014 0.000 0.843 61 R CA 0.370 56.479 56.100 0.016 0.000 0.685 61 R CB -2.271 28.035 30.300 0.011 0.000 1.778 61 R HN 0.475 nan 8.270 nan 0.000 0.540 62 N N 1.391 120.099 118.700 0.014 0.000 2.476 62 N HA -0.213 4.923 4.740 0.661 0.000 0.196 62 N C 0.495 176.014 175.510 0.016 0.000 1.024 62 N CA 1.176 54.236 53.050 0.015 0.000 0.909 62 N CB 0.267 38.762 38.487 0.013 0.000 0.947 62 N HN 0.557 nan 8.380 nan 0.000 0.450 63 E N -0.357 119.851 120.200 0.014 0.000 2.676 63 E HA 0.250 4.997 4.350 0.661 0.000 0.225 63 E C 0.050 176.660 176.600 0.016 0.000 0.944 63 E CA -0.120 56.288 56.400 0.015 0.000 1.156 63 E CB 1.054 30.761 29.700 0.011 0.000 1.117 63 E HN 0.235 nan 8.360 nan 0.000 0.523 64 I N 1.923 122.503 120.570 0.016 0.000 2.331 64 I HA 0.148 4.714 4.170 0.661 0.000 0.292 64 I C 0.567 176.699 176.117 0.026 0.000 0.998 64 I CA -0.144 61.166 61.300 0.017 0.000 1.267 64 I CB 1.298 39.303 38.000 0.009 0.000 1.386 64 I HN -0.197 nan 8.210 nan 0.000 0.476 68 A N 4.087 126.713 122.820 -0.323 0.000 2.380 68 A HA 0.987 5.704 4.320 0.661 0.000 0.315 68 A C -1.240 176.198 177.584 -0.244 0.000 1.101 68 A CA -0.784 51.129 52.037 -0.206 0.000 0.771 68 A CB 2.013 20.952 19.000 -0.101 0.000 1.287 68 A HN 1.026 nan 8.150 nan 0.000 0.436 69 L N 1.581 122.696 121.223 -0.179 0.000 2.362 69 L HA 0.648 5.384 4.340 0.661 0.000 0.275 69 L C -0.898 175.920 176.870 -0.088 0.000 0.998 69 L CA -0.444 54.312 54.840 -0.141 0.000 0.820 69 L CB 1.557 43.545 42.059 -0.118 0.000 1.270 69 L HN 0.931 nan 8.230 nan 0.000 0.415 70 R N 5.440 125.904 120.500 -0.060 0.000 2.514 70 R HA 0.514 5.250 4.340 0.661 0.000 0.296 70 R C -1.281 175.012 176.300 -0.012 0.000 1.012 70 R CA -0.727 55.341 56.100 -0.054 0.000 0.897 70 R CB 2.334 32.616 30.300 -0.030 0.000 1.184 70 R HN 0.465 nan 8.270 nan 0.000 0.440 71 I N 2.983 123.540 120.570 -0.022 0.000 2.307 71 I HA 0.317 4.884 4.170 0.661 0.000 0.289 71 I C 1.112 177.270 176.117 0.069 0.000 1.021 71 I CA -0.104 61.218 61.300 0.037 0.000 1.224 71 I CB 1.231 39.259 38.000 0.046 0.000 1.376 71 I HN 0.500 nan 8.210 nan 0.000 0.470 72 R N 2.072 122.624 120.500 0.086 0.000 2.419 72 R HA 0.114 4.851 4.340 0.661 0.000 0.235 72 R C 0.192 176.545 176.300 0.087 0.000 0.899 72 R CA -0.228 55.939 56.100 0.112 0.000 1.048 72 R CB 0.470 30.823 30.300 0.088 0.000 1.182 72 R HN 0.576 nan 8.270 nan 0.000 0.544 73 D N 1.881 122.299 120.400 0.031 0.000 2.358 73 D HA 0.004 5.041 4.640 0.661 0.000 0.258 73 D C 0.351 176.649 176.300 -0.003 0.000 1.223 73 D CA 0.325 54.280 54.000 -0.075 0.000 0.886 73 D CB 1.075 41.659 40.800 -0.360 0.000 1.120 73 D HN 0.012 nan 8.370 nan 0.000 0.482 74 K N 3.033 123.420 120.400 -0.022 0.000 2.097 74 K HA -0.115 4.602 4.320 0.661 0.000 0.205 74 K C 1.490 178.079 176.600 -0.019 0.000 1.050 74 K CA 0.690 56.952 56.287 -0.041 0.000 0.938 74 K CB 0.176 32.598 32.500 -0.131 0.000 0.718 74 K HN 0.408 nan 8.250 nan 0.000 0.442 75 N N 0.691 119.385 118.700 -0.010 0.000 2.188 75 N HA -0.130 5.007 4.740 0.661 0.000 0.184 75 N C 1.613 177.216 175.510 0.155 0.000 1.018 75 N CA 1.193 54.265 53.050 0.037 0.000 0.858 75 N CB -0.368 38.143 38.487 0.040 0.000 0.989 75 N HN 0.450 nan 8.380 nan 0.000 0.426 76 H N 0.278 119.407 119.070 0.099 0.000 2.389 76 H HA 0.033 4.984 4.556 0.658 0.000 0.299 76 H C 1.999 177.464 175.328 0.229 0.000 1.081 76 H CA 0.527 56.724 56.048 0.249 0.000 1.345 76 H CB 0.177 30.101 29.762 0.270 0.000 1.393 76 H HN 0.101 nan 8.280 nan 0.000 0.520 77 L N 0.732 122.128 121.223 0.288 0.000 2.056 77 L HA -0.167 4.570 4.340 0.661 0.000 0.207 77 L C 2.425 179.408 176.870 0.188 0.000 1.078 77 L CA 1.222 56.216 54.840 0.257 0.000 0.749 77 L CB -0.206 42.029 42.059 0.293 0.000 0.901 77 L HN 0.173 nan 8.230 nan 0.000 0.433 78 K N -0.420 120.030 120.400 0.084 0.000 2.026 78 K HA -0.128 4.588 4.320 0.661 0.000 0.208 78 K C 2.317 178.887 176.600 -0.049 0.000 1.048 78 K CA 1.721 58.013 56.287 0.009 0.000 0.929 78 K CB -0.200 32.270 32.500 -0.050 0.000 0.713 78 K HN 0.155 nan 8.250 nan 0.000 0.439 79 S N 0.138 115.747 115.700 -0.152 0.000 2.355 79 S HA -0.047 4.820 4.470 0.661 0.000 0.222 79 S C 1.692 176.026 174.600 -0.443 0.000 1.031 79 S CA 1.311 59.241 58.200 -0.451 0.000 0.993 79 S CB -0.105 62.544 63.200 -0.919 0.000 0.859 79 S HN 0.227 nan 8.310 nan 0.000 0.453 80 F N -0.637 119.337 119.950 0.041 0.000 2.637 80 F HA 0.334 5.254 4.527 0.655 0.000 0.284 80 F C 1.759 177.592 175.800 0.055 0.000 1.105 80 F CA -0.213 57.799 58.000 0.019 0.000 1.356 80 F CB 0.140 39.144 39.000 0.007 0.000 1.096 80 F HN 0.091 nan 8.300 nan 0.000 0.616 81 I N 0.388 121.134 120.570 0.293 0.000 2.385 81 I HA -0.095 4.471 4.170 0.661 0.000 0.244 81 I C 2.294 178.629 176.117 0.364 0.000 1.089 81 I CA 1.103 62.582 61.300 0.299 0.000 1.410 81 I CB -1.188 36.956 38.000 0.240 0.000 1.117 81 I HN 0.101 nan 8.210 nan 0.000 0.429 82 L N 1.002 122.423 121.223 0.331 0.000 2.013 82 L HA -0.197 4.540 4.340 0.661 0.000 0.212 82 L C -0.125 176.887 176.870 0.236 0.000 1.073 82 L CA 1.961 57.030 54.840 0.383 0.000 0.753 82 L CB -2.401 39.838 42.059 0.301 0.000 0.890 82 L HN 0.165 nan 8.230 nan 0.000 0.432 83 P HA -0.181 nan 4.420 nan 0.000 0.215 83 P C 1.822 179.066 177.300 -0.093 0.000 1.157 83 P CA 1.282 64.373 63.100 -0.014 0.000 0.868 83 P CB -0.049 31.616 31.700 -0.058 0.000 0.788 84 I N -1.723 118.796 120.570 -0.085 0.000 2.145 84 I HA -0.237 4.330 4.170 0.661 0.000 0.244 84 I C 2.164 178.113 176.117 -0.280 0.000 1.075 84 I CA 1.549 62.734 61.300 -0.191 0.000 1.332 84 I CB -1.841 36.081 38.000 -0.130 0.000 1.033 84 I HN -0.063 nan 8.210 nan 0.000 0.410 85 F N 0.455 120.273 119.950 -0.220 0.000 2.664 85 F HA -0.000 5.001 4.527 0.791 0.000 0.296 85 F C 2.383 177.903 175.800 -0.467 0.000 1.125 85 F CA 0.383 58.108 58.000 -0.459 0.000 1.444 85 F CB -0.075 38.387 39.000 -0.897 0.000 1.114 85 F HN 0.034 nan 8.300 nan 0.000 0.576 86 E N 0.463 120.599 120.200 -0.106 0.000 2.046 86 E HA -0.171 4.575 4.350 0.661 0.000 0.190 86 E C 2.121 178.602 176.600 -0.197 0.000 0.982 86 E CA 0.853 57.211 56.400 -0.070 0.000 0.800 86 E CB -0.322 29.377 29.700 -0.003 0.000 0.756 86 E HN 0.317 nan 8.360 nan 0.000 0.449 87 K N -0.408 119.799 120.400 -0.321 0.000 2.097 87 K HA -0.094 4.623 4.320 0.661 0.000 0.205 87 K C 0.107 176.262 176.600 -0.743 0.000 1.050 87 K CA 0.890 56.849 56.287 -0.545 0.000 0.938 87 K CB 0.170 32.226 32.500 -0.740 0.000 0.718 87 K HN 0.092 nan 8.250 nan 0.000 0.442 88 Y N 1.127 121.119 120.300 -0.514 0.000 2.748 88 Y HA 0.304 5.245 4.550 0.651 0.000 0.359 88 Y C -2.345 173.175 175.900 -0.635 0.000 1.030 88 Y CA -2.794 54.756 58.100 -0.917 0.000 1.169 88 Y CB 1.184 39.168 38.460 -0.792 0.000 1.127 88 Y HN 0.100 nan 8.280 nan 0.000 0.644 92 S N 0.942 116.701 115.700 0.097 0.000 2.719 92 S HA 0.237 5.104 4.470 0.661 0.000 0.285 92 S C 0.949 175.525 174.600 -0.038 0.000 1.137 92 S CA 0.056 58.293 58.200 0.062 0.000 1.012 92 S CB 0.790 64.082 63.200 0.154 0.000 1.134 92 S HN 0.264 nan 8.310 nan 0.000 0.544 93 N N 0.489 119.176 118.700 -0.021 0.000 2.571 93 N HA -0.069 5.068 4.740 0.661 0.000 0.189 93 N C 0.781 176.309 175.510 0.031 0.000 1.154 93 N CA 0.400 53.379 53.050 -0.119 0.000 0.907 93 N CB -0.400 38.199 38.487 0.188 0.000 0.977 93 N HN 0.464 nan 8.380 nan 0.000 0.449 94 K N 0.284 120.757 120.400 0.121 0.000 2.362 94 K HA -0.110 4.607 4.320 0.661 0.000 0.200 94 K C 1.648 178.333 176.600 0.142 0.000 1.046 94 K CA 0.513 56.922 56.287 0.204 0.000 0.952 94 K CB -0.070 32.597 32.500 0.278 0.000 0.753 94 K HN 0.318 nan 8.250 nan 0.000 0.466 95 Q N 0.467 120.271 119.800 0.005 0.000 2.135 95 Q HA -0.140 4.596 4.340 0.661 0.000 0.204 95 Q C 1.608 177.618 176.000 0.016 0.000 0.981 95 Q CA 1.586 57.373 55.803 -0.027 0.000 0.856 95 Q CB -0.372 28.290 28.738 -0.126 0.000 0.902 95 Q HN 0.470 nan 8.270 nan 0.000 0.425 96 Y N 0.273 120.669 120.300 0.160 0.000 2.151 96 Y HA -0.281 4.666 4.550 0.662 0.000 0.284 96 Y C 1.936 177.924 175.900 0.147 0.000 1.166 96 Y CA 0.814 59.029 58.100 0.192 0.000 1.163 96 Y CB -0.189 38.431 38.460 0.267 0.000 0.974 96 Y HN 0.229 nan 8.280 nan 0.000 0.511 97 D N -0.789 119.787 120.400 0.294 0.000 2.117 97 D HA -0.220 4.817 4.640 0.661 0.000 0.197 97 D C 1.819 178.017 176.300 -0.169 0.000 0.987 97 D CA 1.392 55.434 54.000 0.071 0.000 0.829 97 D CB -0.848 40.083 40.800 0.220 0.000 0.961 97 D HN 0.407 nan 8.370 nan 0.000 0.460 98 Y N 1.374 121.426 120.300 -0.412 0.000 2.181 98 Y HA -0.126 4.763 4.550 0.565 0.000 0.288 98 Y C 2.039 177.742 175.900 -0.329 0.000 1.146 98 Y CA 1.201 58.834 58.100 -0.778 0.000 1.164 98 Y CB -0.406 37.578 38.460 -0.794 0.000 0.982 98 Y HN -0.084 nan 8.280 nan 0.000 0.515 99 L N 0.237 121.283 121.223 -0.296 0.000 2.046 99 L HA -0.218 4.519 4.340 0.661 0.000 0.208 99 L C 2.636 179.360 176.870 -0.244 0.000 1.077 99 L CA 1.820 56.505 54.840 -0.259 0.000 0.747 99 L CB -0.636 41.422 42.059 -0.002 0.000 0.896 99 L HN 0.203 nan 8.230 nan 0.000 0.432 100 R N 0.312 120.676 120.500 -0.228 0.000 2.075 100 R HA -0.201 4.536 4.340 0.661 0.000 0.232 100 R C 2.158 178.328 176.300 -0.215 0.000 1.126 100 R CA 1.570 57.504 56.100 -0.276 0.000 0.963 100 R CB -1.530 28.432 30.300 -0.563 0.000 0.858 100 R HN 0.248 nan 8.270 nan 0.000 0.435 101 F N 1.477 121.211 119.950 -0.359 0.000 2.069 101 F HA -0.105 4.868 4.527 0.744 0.000 0.298 101 F C 2.593 178.254 175.800 -0.231 0.000 1.113 101 F CA 2.155 60.029 58.000 -0.211 0.000 1.214 101 F CB -0.257 38.627 39.000 -0.194 0.000 0.978 101 F HN 0.058 nan 8.300 nan 0.000 0.474 102 R N 0.308 120.647 120.500 -0.269 0.000 2.083 102 R HA -0.256 4.480 4.340 0.661 0.000 0.237 102 R C 2.162 178.308 176.300 -0.255 0.000 1.137 102 R CA 2.018 57.907 56.100 -0.352 0.000 0.951 102 R CB -0.730 29.166 30.300 -0.674 0.000 0.851 102 R HN 0.347 nan 8.270 nan 0.000 0.434 103 N N 0.061 118.628 118.700 -0.221 0.000 2.084 103 N HA -0.138 4.999 4.740 0.661 0.000 0.190 103 N C 1.546 176.980 175.510 -0.128 0.000 1.030 103 N CA 1.952 54.914 53.050 -0.147 0.000 0.849 103 N CB -0.249 38.172 38.487 -0.110 0.000 1.012 103 N HN 0.343 nan 8.380 nan 0.000 0.423 104 A N 0.509 123.258 122.820 -0.119 0.000 1.858 104 A HA -0.105 4.611 4.320 0.661 0.000 0.216 104 A C 2.189 179.715 177.584 -0.097 0.000 1.190 104 A CA 1.469 53.482 52.037 -0.039 0.000 0.617 104 A CB -1.166 17.856 19.000 0.037 0.000 0.827 104 A HN 0.383 nan 8.150 nan 0.000 0.443 105 L N -0.182 120.863 121.223 -0.296 0.000 2.013 105 L HA -0.166 4.571 4.340 0.661 0.000 0.212 105 L C 2.288 178.947 176.870 -0.352 0.000 1.073 105 L CA 1.905 56.372 54.840 -0.621 0.000 0.753 105 L CB -0.495 41.114 42.059 -0.750 0.000 0.890 105 L HN 0.430 nan 8.230 nan 0.000 0.432 106 L N -1.550 119.535 121.223 -0.230 0.000 2.240 106 L HA -0.069 4.668 4.340 0.661 0.000 0.211 106 L C 2.132 178.931 176.870 -0.118 0.000 1.106 106 L CA 0.806 55.552 54.840 -0.157 0.000 0.793 106 L CB -0.425 41.561 42.059 -0.122 0.000 0.927 106 L HN 0.190 nan 8.230 nan 0.000 0.446 107 S N -0.102 115.534 115.700 -0.106 0.000 2.561 107 S HA 0.063 4.930 4.470 0.661 0.000 0.225 107 S C 1.538 176.101 174.600 -0.062 0.000 0.977 107 S CA 0.720 58.879 58.200 -0.070 0.000 0.926 107 S CB 0.097 63.266 63.200 -0.051 0.000 0.769 107 S HN 0.633 nan 8.310 nan 0.000 0.533 108 G N 1.817 110.563 108.800 -0.090 0.000 2.160 108 G HA2 -0.272 4.085 3.960 0.661 0.000 0.251 108 G HA3 -0.272 4.085 3.960 0.661 0.000 0.251 108 G C 0.056 174.950 174.900 -0.010 0.000 1.008 108 G CA -0.112 44.944 45.100 -0.073 0.000 0.724 108 G HN 0.539 nan 8.290 nan 0.000 0.514 109 I N 0.645 121.230 120.570 0.024 0.000 2.742 109 I HA 0.160 4.726 4.170 0.661 0.000 0.287 109 I C 1.822 178.042 176.117 0.170 0.000 1.186 109 I CA 0.990 62.339 61.300 0.083 0.000 1.417 109 I CB 0.376 38.423 38.000 0.079 0.000 1.377 109 I HN 0.358 nan 8.210 nan 0.000 0.556 110 I N 1.384 122.037 120.570 0.138 0.000 4.439 110 I HA 0.262 4.829 4.170 0.661 0.000 0.331 110 I C 0.128 176.348 176.117 0.172 0.000 1.345 110 I CA -0.186 61.233 61.300 0.198 0.000 1.193 110 I CB 0.406 38.526 38.000 0.200 0.000 1.221 110 I HN 0.448 nan 8.210 nan 0.000 0.429 111 S N 0.782 116.527 115.700 0.074 0.000 2.536 111 S HA 0.467 5.334 4.470 0.661 0.000 0.298 111 S C 0.272 174.859 174.600 -0.023 0.000 1.083 111 S CA -0.697 57.501 58.200 -0.004 0.000 0.995 111 S CB 2.651 65.819 63.200 -0.053 0.000 1.058 111 S HN 0.159 nan 8.310 nan 0.000 0.488 112 L N 1.395 122.591 121.223 -0.045 0.000 2.127 112 L HA -0.051 4.686 4.340 0.661 0.000 0.211 112 L C 2.017 178.868 176.870 -0.032 0.000 1.089 112 L CA 1.999 56.814 54.840 -0.042 0.000 0.757 112 L CB -0.976 41.056 42.059 -0.045 0.000 0.899 112 L HN 0.822 nan 8.230 nan 0.000 0.434 113 E N -0.532 119.648 120.200 -0.035 0.000 2.153 113 E HA -0.173 4.573 4.350 0.661 0.000 0.194 113 E C 1.601 178.190 176.600 -0.017 0.000 0.988 113 E CA 1.383 57.767 56.400 -0.027 0.000 0.811 113 E CB -0.168 29.512 29.700 -0.033 0.000 0.746 113 E HN 0.506 nan 8.360 nan 0.000 0.466 114 D N -0.354 120.038 120.400 -0.013 0.000 2.354 114 D HA 0.009 5.045 4.640 0.661 0.000 0.209 114 D C 0.024 176.321 176.300 -0.005 0.000 1.015 114 D CA -0.063 53.934 54.000 -0.006 0.000 0.867 114 D CB 0.092 40.892 40.800 0.001 0.000 0.933 114 D HN 0.080 nan 8.370 nan 0.000 0.520 115 L N 2.756 123.973 121.223 -0.010 0.000 2.477 115 L HA 0.207 4.944 4.340 0.661 0.000 0.272 115 L C -2.228 174.642 176.870 -0.000 0.000 1.157 115 L CA -1.327 53.505 54.840 -0.014 0.000 0.889 115 L CB 0.240 42.278 42.059 -0.036 0.000 1.158 115 L HN -0.244 nan 8.230 nan 0.000 0.473 116 P HA 0.090 nan 4.420 nan 0.000 0.268 116 P C -1.063 176.270 177.300 0.054 0.000 1.205 116 P CA -0.240 62.875 63.100 0.024 0.000 0.771 116 P CB 0.398 32.113 31.700 0.025 0.000 0.858 117 D N 1.157 121.589 120.400 0.054 0.000 2.389 117 D HA 0.054 5.090 4.640 0.661 0.000 0.247 117 D C -0.679 175.703 176.300 0.137 0.000 1.128 117 D CA 0.621 54.663 54.000 0.071 0.000 0.884 117 D CB 0.236 41.055 40.800 0.031 0.000 1.194 117 D HN 0.300 nan 8.370 nan 0.000 0.441 118 Y N 1.129 121.426 120.300 -0.004 0.000 2.326 118 Y HA 0.296 5.240 4.550 0.655 0.000 0.331 118 Y C -0.601 175.302 175.900 0.005 0.000 0.962 118 Y CA -0.722 57.380 58.100 0.003 0.000 1.167 118 Y CB 1.608 40.081 38.460 0.021 0.000 1.148 118 Y HN 0.144 nan 8.280 nan 0.000 0.463 119 T N 6.996 121.220 114.554 -0.551 0.000 2.847 119 T HA 0.351 5.098 4.350 0.661 0.000 0.291 119 T C -0.883 173.381 174.700 -0.727 0.000 0.998 119 T CA -0.862 60.897 62.100 -0.568 0.000 0.967 119 T CB 0.320 69.040 68.868 -0.247 0.000 0.954 119 T HN 0.840 nan 8.240 nan 0.000 0.441 120 R N 4.346 124.402 120.500 -0.740 0.000 2.351 120 R HA 0.315 5.052 4.340 0.661 0.000 0.318 120 R C 0.384 176.584 176.300 -0.167 0.000 1.055 120 R CA -0.142 55.722 56.100 -0.394 0.000 0.968 120 R CB 0.227 30.506 30.300 -0.035 0.000 0.974 120 R HN 0.663 nan 8.270 nan 0.000 0.439 121 S N 2.332 117.898 115.700 -0.224 0.000 2.573 121 S HA -0.024 4.843 4.470 0.661 0.000 0.277 121 S C 0.395 175.036 174.600 0.067 0.000 1.346 121 S CA -0.388 57.703 58.200 -0.181 0.000 1.034 121 S CB 0.622 63.544 63.200 -0.464 0.000 0.879 121 S HN 0.705 nan 8.310 nan 0.000 0.528 122 D N 2.009 122.440 120.400 0.053 0.000 2.339 122 D HA 0.078 5.115 4.640 0.661 0.000 0.217 122 D C -0.084 176.293 176.300 0.128 0.000 1.050 122 D CA 0.357 54.414 54.000 0.095 0.000 0.856 122 D CB 0.246 41.072 40.800 0.044 0.000 0.922 122 D HN 0.630 nan 8.370 nan 0.000 0.518 123 E N 2.594 122.884 120.200 0.150 0.000 2.259 123 E HA 0.209 4.956 4.350 0.661 0.000 0.281 123 E C -2.207 174.540 176.600 0.246 0.000 1.027 123 E CA -1.786 54.703 56.400 0.149 0.000 0.838 123 E CB 1.327 31.084 29.700 0.094 0.000 1.066 123 E HN 0.043 nan 8.360 nan 0.000 0.401 124 P HA 0.023 nan 4.420 nan 0.000 0.272 124 P C 0.040 177.403 177.300 0.105 0.000 1.230 124 P CA -0.081 63.079 63.100 0.099 0.000 0.788 124 P CB 0.982 32.710 31.700 0.046 0.000 0.949 125 L N 0.795 122.030 121.223 0.020 0.000 2.408 125 L HA 0.153 4.890 4.340 0.661 0.000 0.215 125 L C 0.942 177.821 176.870 0.015 0.000 1.081 125 L CA 1.079 55.931 54.840 0.019 0.000 0.840 125 L CB -0.569 41.438 42.059 -0.087 0.000 1.002 125 L HN 0.403 nan 8.230 nan 0.000 0.468 126 N N -1.609 117.089 118.700 -0.005 0.000 2.457 126 N HA 0.535 5.672 4.740 0.661 0.000 0.290 126 N C -0.533 174.949 175.510 -0.046 0.000 1.232 126 N CA -0.587 52.451 53.050 -0.020 0.000 0.852 126 N CB 1.394 39.870 38.487 -0.019 0.000 1.313 126 N HN -0.064 nan 8.380 nan 0.000 0.522 127 S N -0.220 115.439 115.700 -0.069 0.000 2.730 127 S HA 0.378 5.245 4.470 0.661 0.000 0.284 127 S C 1.147 175.659 174.600 -0.148 0.000 1.153 127 S CA -0.731 57.419 58.200 -0.084 0.000 0.995 127 S CB 0.605 63.765 63.200 -0.066 0.000 1.058 127 S HN 0.374 nan 8.310 nan 0.000 0.552 128 I N 1.182 121.666 120.570 -0.143 0.000 2.091 128 I HA -0.147 4.420 4.170 0.661 0.000 0.239 128 I C 2.592 178.558 176.117 -0.252 0.000 1.061 128 I CA 1.626 62.806 61.300 -0.200 0.000 1.317 128 I CB -1.784 36.132 38.000 -0.139 0.000 1.031 128 I HN 0.696 nan 8.210 nan 0.000 0.401 129 E N 0.265 120.360 120.200 -0.175 0.000 2.118 129 E HA -0.176 4.571 4.350 0.661 0.000 0.195 129 E C 2.383 178.868 176.600 -0.190 0.000 0.992 129 E CA 1.273 57.576 56.400 -0.162 0.000 0.804 129 E CB -0.344 29.297 29.700 -0.099 0.000 0.741 129 E HN 0.350 nan 8.360 nan 0.000 0.458 130 S N -0.080 115.515 115.700 -0.176 0.000 2.406 130 S HA -0.016 4.850 4.470 0.661 0.000 0.228 130 S C 1.998 176.452 174.600 -0.243 0.000 1.020 130 S CA 0.349 58.460 58.200 -0.148 0.000 0.965 130 S CB -0.021 63.128 63.200 -0.084 0.000 0.798 130 S HN 0.144 nan 8.310 nan 0.000 0.488 131 I N 1.182 121.489 120.570 -0.438 0.000 2.193 131 I HA -0.112 4.454 4.170 0.661 0.000 0.240 131 I C 1.846 177.254 176.117 -1.182 0.000 1.084 131 I CA 0.757 61.503 61.300 -0.924 0.000 1.365 131 I CB -0.267 37.070 38.000 -1.105 0.000 1.064 131 I HN 0.277 nan 8.210 nan 0.000 0.410 132 I N 0.950 120.946 120.570 -0.956 0.000 2.454 132 I HA -0.240 4.326 4.170 0.661 0.000 0.254 132 I C 1.542 177.417 176.117 -0.404 0.000 1.156 132 I CA 1.694 62.497 61.300 -0.829 0.000 1.433 132 I CB -1.586 36.172 38.000 -0.403 0.000 1.082 132 I HN 0.320 nan 8.210 nan 0.000 0.432 133 N N -0.385 118.140 118.700 -0.290 0.000 2.280 133 N HA -0.019 5.118 4.740 0.661 0.000 0.192 133 N C 0.526 175.992 175.510 -0.072 0.000 1.109 133 N CA 0.011 52.989 53.050 -0.120 0.000 0.855 133 N CB 0.317 38.754 38.487 -0.083 0.000 0.974 133 N HN 0.361 nan 8.380 nan 0.000 0.482 134 T N -1.466 113.012 114.554 -0.126 0.000 2.907 134 T HA 0.095 4.842 4.350 0.661 0.000 0.298 134 T C 1.523 176.218 174.700 -0.009 0.000 1.017 134 T CA -0.442 61.623 62.100 -0.059 0.000 1.118 134 T CB 1.421 70.206 68.868 -0.137 0.000 0.948 134 T HN 0.122 nan 8.240 nan 0.000 0.531 135 S N 2.302 118.072 115.700 0.116 0.000 2.400 135 S HA -0.193 4.674 4.470 0.661 0.000 0.232 135 S C 1.603 176.357 174.600 0.258 0.000 1.025 135 S CA 1.147 59.464 58.200 0.196 0.000 0.993 135 S CB -1.113 62.231 63.200 0.240 0.000 0.808 135 S HN 1.005 nan 8.310 nan 0.000 0.478 136 Y N -1.161 119.291 120.300 0.253 0.000 2.466 136 Y HA 0.479 5.422 4.550 0.654 0.000 0.272 136 Y C 1.652 177.717 175.900 0.274 0.000 1.169 136 Y CA -1.099 57.129 58.100 0.213 0.000 1.285 136 Y CB -0.598 37.958 38.460 0.161 0.000 1.078 136 Y HN 0.135 nan 8.280 nan 0.000 0.523 137 F N 2.759 122.631 119.950 -0.130 0.000 2.091 137 F HA -0.266 4.654 4.527 0.654 0.000 0.299 137 F C 2.574 178.424 175.800 0.083 0.000 1.103 137 F CA 2.046 59.966 58.000 -0.134 0.000 1.228 137 F CB -0.742 37.974 39.000 -0.472 0.000 0.984 137 F HN 0.224 nan 8.300 nan 0.000 0.477 138 S N 0.359 116.023 115.700 -0.059 0.000 2.399 138 S HA -0.125 4.741 4.470 0.661 0.000 0.231 138 S C 2.208 176.916 174.600 0.181 0.000 1.022 138 S CA 0.856 59.097 58.200 0.069 0.000 0.983 138 S CB -1.207 62.236 63.200 0.405 0.000 0.803 138 S HN 0.480 nan 8.310 nan 0.000 0.480 139 A N 1.026 123.943 122.820 0.161 0.000 1.874 139 A HA 0.072 4.789 4.320 0.661 0.000 0.214 139 A C 1.841 179.542 177.584 0.194 0.000 1.189 139 A CA 1.004 53.134 52.037 0.154 0.000 0.615 139 A CB -1.507 17.557 19.000 0.107 0.000 0.830 139 A HN 0.753 nan 8.150 nan 0.000 0.443 140 W N 0.475 121.805 121.300 0.049 0.000 2.305 140 W HA -0.260 4.775 4.660 0.625 0.000 0.308 140 W C 1.613 178.117 176.519 -0.025 0.000 1.226 140 W CA 2.144 59.526 57.345 0.061 0.000 1.253 140 W CB -0.251 29.356 29.460 0.246 0.000 1.146 140 W HN 0.292 nan 8.180 nan 0.000 0.507 141 L N 0.260 121.477 121.223 -0.011 0.000 2.201 141 L HA -0.107 4.630 4.340 0.661 0.000 0.212 141 L C 2.167 179.026 176.870 -0.018 0.000 1.105 141 L CA 1.745 56.464 54.840 -0.202 0.000 0.775 141 L CB -1.040 40.745 42.059 -0.457 0.000 0.913 141 L HN -0.013 nan 8.230 nan 0.000 0.440 142 V N -0.428 119.563 119.914 0.128 0.000 2.358 142 V HA -0.130 4.387 4.120 0.661 0.000 0.246 142 V C 2.552 178.693 176.094 0.078 0.000 1.047 142 V CA 1.628 64.041 62.300 0.188 0.000 1.035 142 V CB -1.524 30.424 31.823 0.207 0.000 0.658 142 V HN 0.571 nan 8.190 nan 0.000 0.452 143 G N -1.117 107.579 108.800 -0.174 0.000 2.403 143 G HA2 -0.249 4.108 3.960 0.661 0.000 0.216 143 G HA3 -0.249 4.108 3.960 0.661 0.000 0.216 143 G C 1.538 176.148 174.900 -0.484 0.000 1.154 143 G CA 0.604 45.285 45.100 -0.698 0.000 0.784 143 G HN 0.447 nan 8.290 nan 0.000 0.538 144 F N 1.277 120.804 119.950 -0.704 0.000 2.171 144 F HA 0.070 4.981 4.527 0.640 0.000 0.300 144 F C 2.433 178.033 175.800 -0.333 0.000 1.090 144 F CA 0.898 58.493 58.000 -0.675 0.000 1.293 144 F CB -0.045 38.228 39.000 -1.211 0.000 1.013 144 F HN 0.070 nan 8.300 nan 0.000 0.486 145 I N -0.065 120.434 120.570 -0.117 0.000 2.226 145 I HA -0.280 4.286 4.170 0.661 0.000 0.245 145 I C 2.373 178.453 176.117 -0.062 0.000 1.100 145 I CA 1.646 62.936 61.300 -0.017 0.000 1.374 145 I CB -0.500 37.599 38.000 0.166 0.000 1.057 145 I HN 0.116 nan 8.210 nan 0.000 0.413 146 E N 1.341 121.500 120.200 -0.067 0.000 2.086 146 E HA -0.278 4.468 4.350 0.661 0.000 0.200 146 E C 2.073 178.580 176.600 -0.154 0.000 1.012 146 E CA 2.101 58.468 56.400 -0.056 0.000 0.812 146 E CB -0.132 29.531 29.700 -0.062 0.000 0.743 146 E HN 0.470 nan 8.360 nan 0.000 0.453 147 A N 0.135 122.782 122.820 -0.288 0.000 1.872 147 A HA -0.092 4.625 4.320 0.661 0.000 0.214 147 A C 1.820 179.198 177.584 -0.343 0.000 1.187 147 A CA 1.623 53.466 52.037 -0.325 0.000 0.614 147 A CB -0.202 18.562 19.000 -0.393 0.000 0.826 147 A HN 0.264 nan 8.150 nan 0.000 0.442 148 E N -0.634 119.279 120.200 -0.478 0.000 2.539 148 E HA 0.156 4.903 4.350 0.661 0.000 0.215 148 E C 0.895 177.281 176.600 -0.356 0.000 0.965 148 E CA 0.401 56.517 56.400 -0.473 0.000 1.019 148 E CB 0.044 29.270 29.700 -0.791 0.000 1.059 148 E HN 0.416 nan 8.360 nan 0.000 0.496 149 G N 1.010 109.645 108.800 -0.274 0.000 2.539 149 G HA2 0.258 4.615 3.960 0.661 0.000 0.258 149 G HA3 0.258 4.615 3.960 0.661 0.000 0.258 149 G C -0.564 174.124 174.900 -0.355 0.000 1.202 149 G CA -0.192 44.733 45.100 -0.291 0.000 0.851 149 G HN 0.201 nan 8.290 nan 0.000 0.556 150 C N 1.969 120.914 119.300 -0.592 0.000 2.481 150 C HA 0.729 5.585 4.460 0.661 0.000 0.324 150 C C -1.097 173.524 174.990 -0.615 0.000 1.170 150 C CA -1.346 57.409 59.018 -0.439 0.000 1.361 150 C CB -0.492 27.068 27.740 -0.300 0.000 1.977 150 C HN 0.516 nan 8.230 nan 0.000 0.459 151 F N 5.091 124.899 119.950 -0.236 0.000 2.361 151 F HA 0.595 5.519 4.527 0.661 0.000 0.364 151 F C 0.723 176.319 175.800 -0.340 0.000 1.117 151 F CA 0.035 57.648 58.000 -0.644 0.000 1.071 151 F CB 1.624 40.065 39.000 -0.931 0.000 1.188 151 F HN 0.706 nan 8.300 nan 0.000 0.464 152 S N 2.599 118.326 115.700 0.045 0.000 2.627 152 S HA 0.925 5.791 4.470 0.661 0.000 0.283 152 S C -1.494 173.413 174.600 0.511 0.000 1.127 152 S CA -0.671 57.718 58.200 0.315 0.000 0.863 152 S CB 1.995 65.324 63.200 0.215 0.000 1.121 152 S HN 0.282 nan 8.310 nan 0.000 0.479 153 V N 2.883 123.018 119.914 0.368 0.000 2.709 153 V HA 0.762 5.279 4.120 0.661 0.000 0.308 153 V C -1.354 174.864 176.094 0.207 0.000 1.062 153 V CA -0.619 61.788 62.300 0.179 0.000 0.901 153 V CB 1.102 32.962 31.823 0.061 0.000 1.003 153 V HN 1.041 nan 8.190 nan 0.000 0.425 154 Y N 1.611 121.951 120.300 0.067 0.000 2.609 154 Y HA 0.716 5.663 4.550 0.661 0.000 0.336 154 Y C -0.611 175.318 175.900 0.048 0.000 1.129 154 Y CA -1.975 56.157 58.100 0.052 0.000 1.040 154 Y CB 1.235 39.727 38.460 0.053 0.000 1.310 154 Y HN 0.641 nan 8.280 nan 0.000 0.460 155 K N 2.907 123.435 120.400 0.214 0.000 2.368 155 K HA 0.211 4.928 4.320 0.661 0.000 0.282 155 K C 0.329 177.073 176.600 0.241 0.000 1.035 155 K CA -0.654 55.723 56.287 0.149 0.000 0.973 155 K CB 1.452 34.030 32.500 0.129 0.000 0.957 155 K HN 0.817 nan 8.250 nan 0.000 0.474 156 L N 1.331 122.666 121.223 0.188 0.000 2.141 156 L HA 0.036 4.772 4.340 0.661 0.000 0.209 156 L C -0.505 176.470 176.870 0.176 0.000 1.094 156 L CA 1.649 56.626 54.840 0.228 0.000 0.763 156 L CB -0.387 41.822 42.059 0.251 0.000 0.908 156 L HN 0.824 nan 8.230 nan 0.000 0.437 157 N N -1.033 117.750 118.700 0.138 0.000 2.264 157 N HA 0.148 5.285 4.740 0.661 0.000 0.288 157 N C 0.354 175.913 175.510 0.082 0.000 1.094 157 N CA -0.447 52.659 53.050 0.093 0.000 0.817 157 N CB 1.909 40.435 38.487 0.066 0.000 1.604 157 N HN -0.186 nan 8.380 nan 0.000 0.473 158 K N 0.399 120.837 120.400 0.063 0.000 2.127 158 K HA -0.233 4.484 4.320 0.661 0.000 0.208 158 K C 0.630 177.257 176.600 0.045 0.000 1.047 158 K CA 2.372 58.690 56.287 0.051 0.000 0.927 158 K CB 0.042 32.565 32.500 0.037 0.000 0.716 158 K HN 0.653 nan 8.250 nan 0.000 0.450 159 D N -0.600 119.825 120.400 0.041 0.000 2.194 159 D HA -0.076 4.961 4.640 0.661 0.000 0.204 159 D C 0.678 177.001 176.300 0.039 0.000 0.964 159 D CA 0.496 54.516 54.000 0.033 0.000 0.846 159 D CB 0.073 40.888 40.800 0.025 0.000 0.962 159 D HN 0.040 nan 8.370 nan 0.000 0.490 160 D N -0.901 119.530 120.400 0.053 0.000 2.478 160 D HA 0.193 5.230 4.640 0.661 0.000 0.263 160 D C -0.212 176.135 176.300 0.078 0.000 1.153 160 D CA -0.622 53.416 54.000 0.065 0.000 1.038 160 D CB 1.233 42.079 40.800 0.076 0.000 1.120 160 D HN 0.095 nan 8.370 nan 0.000 0.564 161 D N -1.031 119.421 120.400 0.087 0.000 2.424 161 D HA 0.013 5.050 4.640 0.661 0.000 0.220 161 D C -0.578 175.774 176.300 0.086 0.000 1.150 161 D CA -0.410 53.632 54.000 0.070 0.000 0.831 161 D CB -0.661 40.165 40.800 0.044 0.000 0.981 161 D HN 0.190 nan 8.370 nan 0.000 0.500 162 Y N 1.226 121.526 120.300 0.001 0.000 2.393 162 Y HA 0.335 5.282 4.550 0.661 0.000 0.338 162 Y C -0.255 175.634 175.900 -0.019 0.000 1.029 162 Y CA -0.449 57.646 58.100 -0.008 0.000 1.239 162 Y CB 0.445 38.900 38.460 -0.008 0.000 1.170 162 Y HN -0.052 nan 8.280 nan 0.000 0.515 163 L N 6.756 127.741 121.223 -0.395 0.000 2.344 163 L HA 0.259 4.996 4.340 0.661 0.000 0.272 163 L C 0.308 176.957 176.870 -0.369 0.000 1.035 163 L CA -0.737 53.928 54.840 -0.291 0.000 0.807 163 L CB 1.308 43.233 42.059 -0.223 0.000 1.237 163 L HN 0.635 nan 8.230 nan 0.000 0.442 164 I N 1.484 121.810 120.570 -0.405 0.000 2.726 164 I HA 0.186 4.753 4.170 0.661 0.000 0.243 164 I C 0.957 176.966 176.117 -0.180 0.000 1.082 164 I CA 0.682 61.755 61.300 -0.379 0.000 1.447 164 I CB -0.641 36.889 38.000 -0.784 0.000 1.250 164 I HN 0.757 nan 8.210 nan 0.000 0.453 165 A N 2.053 124.738 122.820 -0.225 0.000 1.856 165 A HA -0.016 4.701 4.320 0.661 0.000 0.234 165 A C 0.502 178.246 177.584 0.267 0.000 1.328 165 A CA 0.550 52.571 52.037 -0.026 0.000 0.673 165 A CB -1.896 16.736 19.000 -0.613 0.000 1.190 165 A HN 0.593 nan 8.150 nan 0.000 0.248 166 S N 1.873 117.857 115.700 0.473 0.000 2.566 166 S HA 0.906 5.772 4.470 0.661 0.000 0.298 166 S C -0.576 174.199 174.600 0.292 0.000 1.083 166 S CA -0.425 58.000 58.200 0.375 0.000 0.978 166 S CB 2.069 65.442 63.200 0.288 0.000 1.073 166 S HN 1.815 nan 8.310 nan 0.000 0.491 167 F N 2.912 122.852 119.950 -0.017 0.000 2.482 167 F HA 0.643 5.565 4.527 0.659 0.000 0.331 167 F C -0.925 174.733 175.800 -0.238 0.000 1.115 167 F CA -0.737 57.066 58.000 -0.329 0.000 0.955 167 F CB 1.468 40.280 39.000 -0.313 0.000 1.136 167 F HN 0.866 nan 8.300 nan 0.000 0.452 168 D N 6.531 126.301 120.400 -1.051 0.000 2.732 168 D HA 0.485 5.521 4.640 0.661 0.000 0.229 168 D C -1.709 174.043 176.300 -0.912 0.000 1.152 168 D CA -0.414 53.113 54.000 -0.789 0.000 0.854 168 D CB 2.634 43.214 40.800 -0.366 0.000 1.590 168 D HN 0.731 nan 8.370 nan 0.000 0.468 169 I N 0.382 120.623 120.570 -0.549 0.000 2.722 169 I HA 0.630 5.197 4.170 0.661 0.000 0.292 169 I C -1.871 174.184 176.117 -0.103 0.000 1.267 169 I CA -0.349 60.749 61.300 -0.337 0.000 1.036 169 I CB 1.778 39.626 38.000 -0.254 0.000 1.281 169 I HN 0.772 nan 8.210 nan 0.000 0.423 170 A N 5.334 128.117 122.820 -0.061 0.000 2.454 170 A HA 0.913 5.629 4.320 0.661 0.000 0.302 170 A C -1.375 176.265 177.584 0.094 0.000 1.079 170 A CA -0.478 51.571 52.037 0.021 0.000 0.731 170 A CB 2.023 21.017 19.000 -0.010 0.000 1.299 170 A HN 0.580 nan 8.150 nan 0.000 0.413 171 Q N 0.284 120.165 119.800 0.134 0.000 2.281 171 Q HA 0.425 5.162 4.340 0.661 0.000 0.263 171 Q C -0.797 175.275 176.000 0.120 0.000 0.989 171 Q CA -0.302 55.608 55.803 0.179 0.000 0.852 171 Q CB 1.619 30.545 28.738 0.313 0.000 1.337 171 Q HN 0.823 nan 8.270 nan 0.000 0.418 172 R N 2.270 122.832 120.500 0.103 0.000 2.543 172 R HA 0.166 4.903 4.340 0.661 0.000 0.277 172 R C -0.605 175.749 176.300 0.090 0.000 1.074 172 R CA 0.376 56.522 56.100 0.076 0.000 1.076 172 R CB 0.449 30.787 30.300 0.063 0.000 0.993 172 R HN 0.747 nan 8.270 nan 0.000 0.459 173 D N 2.207 122.647 120.400 0.065 0.000 2.701 173 D HA -0.174 4.863 4.640 0.661 0.000 0.235 173 D C 0.037 176.385 176.300 0.079 0.000 1.155 173 D CA 1.603 55.643 54.000 0.067 0.000 0.649 173 D CB -1.064 39.785 40.800 0.082 0.000 1.050 173 D HN 0.830 nan 8.370 nan 0.000 0.425 174 G N -0.301 108.544 108.800 0.074 0.000 4.100 174 G HA2 0.130 4.487 3.960 0.661 0.000 0.294 174 G HA3 0.130 4.487 3.960 0.661 0.000 0.294 174 G C 0.910 175.847 174.900 0.062 0.000 1.040 174 G CA 0.207 45.359 45.100 0.086 0.000 0.829 174 G HN 0.118 nan 8.290 nan 0.000 0.505 175 D N 1.294 121.718 120.400 0.040 0.000 2.137 175 D HA -0.204 4.832 4.640 0.661 0.000 0.189 175 D C 2.380 178.691 176.300 0.019 0.000 0.998 175 D CA 1.137 55.153 54.000 0.027 0.000 0.839 175 D CB 0.093 40.902 40.800 0.015 0.000 0.962 175 D HN 0.185 nan 8.370 nan 0.000 0.446 176 I N 0.136 120.709 120.570 0.005 0.000 2.127 176 I HA -0.211 4.356 4.170 0.661 0.000 0.241 176 I C 2.605 178.694 176.117 -0.048 0.000 1.075 176 I CA 0.670 61.954 61.300 -0.027 0.000 1.334 176 I CB -1.309 36.668 38.000 -0.038 0.000 1.040 176 I HN 0.202 nan 8.210 nan 0.000 0.405 177 L N 1.168 122.372 121.223 -0.031 0.000 1.963 177 L HA -0.243 4.494 4.340 0.661 0.000 0.220 177 L C 2.439 179.316 176.870 0.012 0.000 1.076 177 L CA 2.032 56.845 54.840 -0.045 0.000 0.772 177 L CB -0.764 41.300 42.059 0.008 0.000 0.892 177 L HN 0.078 nan 8.230 nan 0.000 0.435 178 I N -0.767 119.848 120.570 0.075 0.000 2.264 178 I HA -0.256 4.311 4.170 0.661 0.000 0.248 178 I C 2.526 178.701 176.117 0.097 0.000 1.111 178 I CA 1.493 62.866 61.300 0.121 0.000 1.382 178 I CB -1.633 36.443 38.000 0.126 0.000 1.060 178 I HN 0.290 nan 8.210 nan 0.000 0.418 179 S N 1.028 116.758 115.700 0.051 0.000 2.383 179 S HA -0.072 4.794 4.470 0.661 0.000 0.227 179 S C 2.267 176.870 174.600 0.003 0.000 1.026 179 S CA 1.106 59.328 58.200 0.037 0.000 0.981 179 S CB -0.301 62.908 63.200 0.014 0.000 0.818 179 S HN 0.543 nan 8.310 nan 0.000 0.472 180 A N 1.779 124.565 122.820 -0.057 0.000 1.908 180 A HA -0.100 4.616 4.320 0.661 0.000 0.218 180 A C 2.060 179.618 177.584 -0.044 0.000 1.181 180 A CA 1.361 53.311 52.037 -0.146 0.000 0.627 180 A CB -0.776 18.028 19.000 -0.327 0.000 0.818 180 A HN 0.490 nan 8.150 nan 0.000 0.445 181 I N -1.246 119.366 120.570 0.071 0.000 2.142 181 I HA -0.269 4.297 4.170 0.661 0.000 0.240 181 I C 2.668 178.835 176.117 0.084 0.000 1.078 181 I CA 1.750 63.146 61.300 0.161 0.000 1.343 181 I CB -0.457 37.681 38.000 0.230 0.000 1.046 181 I HN 0.380 nan 8.210 nan 0.000 0.405 182 R N 1.367 121.945 120.500 0.130 0.000 2.136 182 R HA -0.273 4.464 4.340 0.661 0.000 0.242 182 R C 2.491 178.808 176.300 0.027 0.000 1.131 182 R CA 2.020 58.212 56.100 0.153 0.000 0.937 182 R CB -0.258 30.157 30.300 0.193 0.000 0.863 182 R HN 0.147 nan 8.270 nan 0.000 0.435 183 K N -0.190 120.227 120.400 0.027 0.000 2.000 183 K HA -0.257 4.460 4.320 0.661 0.000 0.218 183 K C 2.092 178.677 176.600 -0.024 0.000 1.053 183 K CA 2.192 58.478 56.287 -0.002 0.000 0.946 183 K CB -0.777 31.710 32.500 -0.022 0.000 0.723 183 K HN 0.331 nan 8.250 nan 0.000 0.446 184 Y N 0.970 121.187 120.300 -0.139 0.000 2.207 184 Y HA -0.140 4.810 4.550 0.667 0.000 0.287 184 Y C 1.862 177.648 175.900 -0.191 0.000 1.156 184 Y CA 1.478 59.500 58.100 -0.130 0.000 1.182 184 Y CB -0.010 38.427 38.460 -0.038 0.000 0.979 184 Y HN 0.056 nan 8.280 nan 0.000 0.521 185 L N -0.406 120.665 121.223 -0.254 0.000 2.611 185 L HA 0.064 4.801 4.340 0.661 0.000 0.229 185 L C 0.808 177.372 176.870 -0.511 0.000 1.137 185 L CA 0.616 55.126 54.840 -0.550 0.000 0.901 185 L CB -0.240 41.184 42.059 -1.058 0.000 1.098 185 L HN 0.094 nan 8.230 nan 0.000 0.456 186 S N -0.610 114.937 115.700 -0.255 0.000 3.587 186 S HA -0.206 4.661 4.470 0.661 0.000 0.337 186 S C 0.317 175.000 174.600 0.138 0.000 1.119 186 S CA 0.557 58.724 58.200 -0.055 0.000 0.976 186 S CB -2.273 60.911 63.200 -0.027 0.000 0.922 186 S HN 0.329 nan 8.310 nan 0.000 0.503 187 F N 1.059 121.058 119.950 0.082 0.000 2.418 187 F HA 0.316 5.239 4.527 0.660 0.000 0.341 187 F C 1.916 177.763 175.800 0.077 0.000 1.120 187 F CA 0.143 58.202 58.000 0.098 0.000 1.232 187 F CB 0.869 39.945 39.000 0.126 0.000 1.175 187 F HN 0.280 nan 8.300 nan 0.000 0.569 188 T N -2.792 111.926 114.554 0.272 0.000 3.058 188 T HA 0.075 4.821 4.350 0.661 0.000 0.278 188 T C 0.439 175.212 174.700 0.122 0.000 0.974 188 T CA -0.160 62.037 62.100 0.160 0.000 0.893 188 T CB -0.100 68.840 68.868 0.121 0.000 1.138 188 T HN 0.425 nan 8.240 nan 0.000 0.529 189 T N 2.836 117.461 114.554 0.119 0.000 2.900 189 T HA 0.235 4.981 4.350 0.661 0.000 0.307 189 T C -0.032 174.724 174.700 0.092 0.000 1.065 189 T CA -0.193 61.956 62.100 0.080 0.000 1.105 189 T CB 0.720 69.610 68.868 0.037 0.000 0.979 189 T HN 0.322 nan 8.240 nan 0.000 0.544 190 K N 3.014 123.462 120.400 0.081 0.000 2.339 190 K HA 0.242 4.959 4.320 0.661 0.000 0.286 190 K C -0.516 176.148 176.600 0.107 0.000 1.050 190 K CA -0.535 55.805 56.287 0.089 0.000 0.956 190 K CB 0.428 32.978 32.500 0.084 0.000 0.990 190 K HN 0.310 nan 8.250 nan 0.000 0.475 191 V N 5.443 125.420 119.914 0.105 0.000 2.585 191 V HA -0.057 4.460 4.120 0.661 0.000 0.296 191 V C -0.253 175.922 176.094 0.136 0.000 1.035 191 V CA -0.138 62.229 62.300 0.112 0.000 1.084 191 V CB -0.032 31.842 31.823 0.084 0.000 0.953 191 V HN 0.625 nan 8.190 nan 0.000 0.483 192 Y N 5.748 126.061 120.300 0.021 0.000 2.328 192 Y HA 0.530 5.476 4.550 0.661 0.000 0.337 192 Y C -0.417 175.491 175.900 0.014 0.000 1.008 192 Y CA -0.926 57.183 58.100 0.014 0.000 1.129 192 Y CB 1.107 39.570 38.460 0.005 0.000 1.185 192 Y HN 0.521 nan 8.280 nan 0.000 0.476 193 L N 7.566 128.403 121.223 -0.643 0.000 2.264 193 L HA 0.298 5.035 4.340 0.661 0.000 0.289 193 L C -0.739 175.582 176.870 -0.914 0.000 1.044 193 L CA -0.462 54.042 54.840 -0.560 0.000 0.807 193 L CB 0.706 42.601 42.059 -0.273 0.000 1.192 193 L HN 0.862 nan 8.230 nan 0.000 0.425 194 D N 3.322 123.368 120.400 -0.589 0.000 2.487 194 D HA 0.203 5.239 4.640 0.661 0.000 0.262 194 D C 0.757 176.971 176.300 -0.143 0.000 1.130 194 D CA -0.574 53.216 54.000 -0.350 0.000 1.038 194 D CB 0.901 41.670 40.800 -0.052 0.000 1.142 194 D HN 0.353 nan 8.370 nan 0.000 0.575 195 K N -0.753 119.617 120.400 -0.050 0.000 2.059 195 K HA -0.093 4.624 4.320 0.661 0.000 0.212 195 K C 0.493 177.075 176.600 -0.029 0.000 1.050 195 K CA 1.515 57.786 56.287 -0.026 0.000 0.927 195 K CB -0.783 31.717 32.500 0.001 0.000 0.714 195 K HN 0.492 nan 8.250 nan 0.000 0.447 196 T N 2.310 116.851 114.554 -0.022 0.000 2.863 196 T HA 0.102 4.849 4.350 0.661 0.000 0.299 196 T C -0.003 174.679 174.700 -0.029 0.000 0.973 196 T CA -0.526 61.564 62.100 -0.017 0.000 0.994 196 T CB 0.494 69.360 68.868 -0.004 0.000 0.961 196 T HN 0.111 nan 8.240 nan 0.000 0.552 197 N N 1.474 120.154 118.700 -0.034 0.000 2.485 197 N HA -0.166 4.971 4.740 0.661 0.000 0.264 197 N C -0.117 175.379 175.510 -0.023 0.000 1.113 197 N CA 0.207 53.236 53.050 -0.035 0.000 0.888 197 N CB -0.750 37.730 38.487 -0.012 0.000 1.094 197 N HN 0.695 nan 8.380 nan 0.000 0.625 198 C N 0.699 119.979 119.300 -0.032 0.000 2.281 198 C HA 0.400 5.257 4.460 0.661 0.000 0.336 198 C C 0.311 175.284 174.990 -0.029 0.000 1.217 198 C CA -0.739 58.275 59.018 -0.007 0.000 1.730 198 C CB -1.024 26.721 27.740 0.008 0.000 2.338 198 C HN 0.353 nan 8.230 nan 0.000 0.521 199 S N 5.524 121.226 115.700 0.002 0.000 2.499 199 S HA 0.331 5.198 4.470 0.661 0.000 0.275 199 S C -0.396 174.234 174.600 0.050 0.000 1.257 199 S CA -0.080 58.126 58.200 0.009 0.000 1.050 199 S CB 0.389 63.609 63.200 0.033 0.000 0.937 199 S HN 0.764 nan 8.310 nan 0.000 0.490 200 K N 2.304 122.750 120.400 0.077 0.000 2.413 200 K HA 0.467 5.184 4.320 0.661 0.000 0.257 200 K C -1.281 175.371 176.600 0.086 0.000 0.946 200 K CA -0.675 55.666 56.287 0.089 0.000 0.823 200 K CB 1.676 34.259 32.500 0.140 0.000 1.109 200 K HN 0.356 nan 8.250 nan 0.000 0.427 201 L N 3.320 124.567 121.223 0.040 0.000 2.305 201 L HA 0.460 5.197 4.340 0.661 0.000 0.284 201 L C -1.098 175.734 176.870 -0.063 0.000 1.013 201 L CA 0.002 54.866 54.840 0.041 0.000 0.819 201 L CB 0.878 43.009 42.059 0.119 0.000 1.227 201 L HN 0.568 nan 8.230 nan 0.000 0.417 202 K N 5.001 125.363 120.400 -0.063 0.000 2.468 202 K HA 0.792 5.508 4.320 0.661 0.000 0.252 202 K C -1.731 174.792 176.600 -0.127 0.000 0.932 202 K CA -0.754 55.462 56.287 -0.119 0.000 0.794 202 K CB 2.027 34.484 32.500 -0.071 0.000 1.241 202 K HN 0.529 nan 8.250 nan 0.000 0.428 203 V N -0.272 119.545 119.914 -0.162 0.000 2.962 203 V HA 0.661 5.178 4.120 0.661 0.000 0.313 203 V C -0.360 175.750 176.094 0.025 0.000 1.099 203 V CA -0.434 61.757 62.300 -0.181 0.000 0.971 203 V CB 1.719 33.166 31.823 -0.625 0.000 1.028 203 V HN 0.921 nan 8.190 nan 0.000 0.430 204 T N 0.228 114.832 114.554 0.084 0.000 3.304 204 T HA 0.176 4.923 4.350 0.661 0.000 0.269 204 T C 0.895 175.749 174.700 0.257 0.000 0.895 204 T CA 0.728 62.940 62.100 0.188 0.000 0.948 204 T CB 0.016 68.974 68.868 0.149 0.000 1.242 204 T HN 1.318 nan 8.240 nan 0.000 0.522 205 S N 1.562 117.362 115.700 0.166 0.000 2.563 205 S HA 0.137 5.003 4.470 0.661 0.000 0.269 205 S C 1.607 176.341 174.600 0.223 0.000 1.364 205 S CA -0.296 57.988 58.200 0.141 0.000 1.010 205 S CB 0.465 63.720 63.200 0.091 0.000 0.877 205 S HN 0.066 nan 8.310 nan 0.000 0.549 206 V N 2.295 122.262 119.914 0.089 0.000 2.295 206 V HA -0.159 4.358 4.120 0.661 0.000 0.246 206 V C 2.874 179.080 176.094 0.186 0.000 1.049 206 V CA 2.388 64.753 62.300 0.108 0.000 1.024 206 V CB -1.265 30.504 31.823 -0.089 0.000 0.648 206 V HN 0.994 nan 8.190 nan 0.000 0.447 207 R N 0.441 121.027 120.500 0.142 0.000 2.066 207 R HA -0.131 4.606 4.340 0.661 0.000 0.232 207 R C 2.359 178.799 176.300 0.233 0.000 1.131 207 R CA 2.081 58.276 56.100 0.159 0.000 0.955 207 R CB -0.581 29.794 30.300 0.124 0.000 0.851 207 R HN 0.437 nan 8.270 nan 0.000 0.432 208 S N 0.220 116.071 115.700 0.252 0.000 2.359 208 S HA -0.115 4.752 4.470 0.661 0.000 0.224 208 S C 1.949 176.791 174.600 0.403 0.000 1.035 208 S CA 1.425 59.831 58.200 0.344 0.000 1.018 208 S CB -0.254 62.978 63.200 0.054 0.000 0.876 208 S HN 0.198 nan 8.310 nan 0.000 0.448 209 V N 1.743 121.870 119.914 0.355 0.000 2.392 209 V HA -0.200 4.317 4.120 0.661 0.000 0.249 209 V C 2.466 178.772 176.094 0.353 0.000 1.059 209 V CA 1.899 64.451 62.300 0.420 0.000 1.051 209 V CB -0.588 31.433 31.823 0.331 0.000 0.658 209 V HN 0.524 nan 8.190 nan 0.000 0.455 210 E N 0.202 120.570 120.200 0.280 0.000 2.110 210 E HA -0.231 4.516 4.350 0.661 0.000 0.193 210 E C 2.043 178.783 176.600 0.235 0.000 0.988 210 E CA 1.603 58.134 56.400 0.219 0.000 0.804 210 E CB -0.126 29.674 29.700 0.168 0.000 0.745 210 E HN 0.758 nan 8.360 nan 0.000 0.458 211 N N -0.088 118.783 118.700 0.284 0.000 2.058 211 N HA -0.171 4.965 4.740 0.661 0.000 0.191 211 N C 1.982 177.658 175.510 0.276 0.000 1.037 211 N CA 1.523 54.731 53.050 0.263 0.000 0.848 211 N CB -0.213 38.448 38.487 0.289 0.000 1.021 211 N HN 0.158 nan 8.380 nan 0.000 0.422 212 I N 0.841 121.626 120.570 0.358 0.000 2.286 212 I HA -0.186 4.380 4.170 0.661 0.000 0.248 212 I C 2.054 178.334 176.117 0.271 0.000 1.115 212 I CA 1.093 62.556 61.300 0.271 0.000 1.392 212 I CB -0.471 37.569 38.000 0.067 0.000 1.065 212 I HN 0.123 nan 8.210 nan 0.000 0.418 213 I N 0.833 121.595 120.570 0.320 0.000 2.127 213 I HA -0.307 4.260 4.170 0.661 0.000 0.241 213 I C 2.680 178.917 176.117 0.199 0.000 1.075 213 I CA 1.708 63.187 61.300 0.298 0.000 1.334 213 I CB -0.498 37.664 38.000 0.270 0.000 1.040 213 I HN 0.230 nan 8.210 nan 0.000 0.405 214 K N 0.190 120.700 120.400 0.184 0.000 2.063 214 K HA -0.236 4.481 4.320 0.661 0.000 0.208 214 K C 2.142 178.826 176.600 0.139 0.000 1.048 214 K CA 1.741 58.113 56.287 0.141 0.000 0.928 214 K CB -0.309 32.269 32.500 0.131 0.000 0.713 214 K HN 0.208 nan 8.250 nan 0.000 0.442 215 F N 1.460 121.449 119.950 0.065 0.000 2.171 215 F HA -0.142 4.780 4.527 0.659 0.000 0.300 215 F C 1.564 177.403 175.800 0.065 0.000 1.090 215 F CA 1.283 59.320 58.000 0.061 0.000 1.293 215 F CB -0.103 38.933 39.000 0.060 0.000 1.013 215 F HN -0.099 nan 8.300 nan 0.000 0.486 216 L N -0.109 120.977 121.223 -0.228 0.000 2.341 216 L HA -0.079 4.658 4.340 0.661 0.000 0.214 216 L C 2.439 179.287 176.870 -0.037 0.000 1.115 216 L CA 0.308 54.971 54.840 -0.295 0.000 0.820 216 L CB -0.641 41.278 42.059 -0.234 0.000 0.944 216 L HN 0.129 nan 8.230 nan 0.000 0.452 217 Q N 0.346 120.163 119.800 0.029 0.000 2.119 217 Q HA -0.124 4.613 4.340 0.661 0.000 0.201 217 Q C 1.421 177.409 176.000 -0.020 0.000 0.972 217 Q CA 1.485 57.333 55.803 0.076 0.000 0.847 217 Q CB -0.215 28.571 28.738 0.081 0.000 0.903 217 Q HN 0.672 nan 8.270 nan 0.000 0.433 218 N N -0.226 118.428 118.700 -0.076 0.000 2.325 218 N HA 0.185 5.322 4.740 0.661 0.000 0.182 218 N C 0.175 175.609 175.510 -0.127 0.000 1.088 218 N CA -0.139 52.871 53.050 -0.067 0.000 0.879 218 N CB 0.466 38.951 38.487 -0.005 0.000 0.983 218 N HN 0.028 nan 8.380 nan 0.000 0.471 219 A N 2.210 124.845 122.820 -0.308 0.000 2.466 219 A HA 0.135 4.851 4.320 0.661 0.000 0.238 219 A C -1.032 176.445 177.584 -0.179 0.000 1.074 219 A CA -0.948 50.884 52.037 -0.342 0.000 0.774 219 A CB 0.102 18.666 19.000 -0.727 0.000 1.015 219 A HN 0.044 nan 8.150 nan 0.000 0.498 220 P HA -0.029 nan 4.420 nan 0.000 0.222 220 P C 0.318 177.547 177.300 -0.119 0.000 1.147 220 P CA 1.735 64.796 63.100 -0.066 0.000 0.790 220 P CB -0.502 31.197 31.700 -0.001 0.000 0.780 221 V N -3.633 116.187 119.914 -0.156 0.000 3.160 221 V HA 0.641 5.157 4.120 0.661 0.000 0.310 221 V C -0.684 175.238 176.094 -0.286 0.000 1.181 221 V CA -1.444 60.721 62.300 -0.226 0.000 1.047 221 V CB 2.487 34.181 31.823 -0.215 0.000 1.068 221 V HN -0.031 nan 8.190 nan 0.000 0.441 222 K N 1.349 121.515 120.400 -0.389 0.000 2.306 222 K HA 0.762 5.478 4.320 0.661 0.000 0.236 222 K C -0.986 175.503 176.600 -0.185 0.000 1.013 222 K CA -0.986 55.059 56.287 -0.403 0.000 0.857 222 K CB 2.113 33.977 32.500 -1.060 0.000 1.214 222 K HN 0.640 nan 8.250 nan 0.000 0.449 223 L N 2.012 123.308 121.223 0.122 0.000 2.490 223 L HA 0.024 4.761 4.340 0.661 0.000 0.274 223 L C 0.944 177.888 176.870 0.124 0.000 1.201 223 L CA -0.028 54.926 54.840 0.190 0.000 0.869 223 L CB 0.037 42.228 42.059 0.219 0.000 1.123 223 L HN 0.580 nan 8.230 nan 0.000 0.484 224 L N 1.880 123.153 121.223 0.083 0.000 2.547 224 L HA 0.291 5.027 4.340 0.661 0.000 0.218 224 L C 1.301 178.208 176.870 0.061 0.000 1.048 224 L CA 0.362 55.215 54.840 0.022 0.000 0.859 224 L CB -0.006 42.020 42.059 -0.055 0.000 1.128 224 L HN 0.778 nan 8.230 nan 0.000 0.483 225 G N -0.641 108.210 108.800 0.086 0.000 3.019 225 G HA2 0.001 4.358 3.960 0.661 0.000 0.152 225 G HA3 0.001 4.358 3.960 0.661 0.000 0.152 225 G C 0.351 175.291 174.900 0.066 0.000 1.320 225 G CA 0.021 45.159 45.100 0.064 0.000 1.013 225 G HN -0.007 nan 8.290 nan 0.000 0.593 226 N N -0.647 118.083 118.700 0.051 0.000 2.205 226 N HA -0.120 5.016 4.740 0.661 0.000 0.186 226 N C 1.937 177.491 175.510 0.073 0.000 1.015 226 N CA 1.450 54.532 53.050 0.052 0.000 0.862 226 N CB -0.033 38.476 38.487 0.035 0.000 0.986 226 N HN 0.296 nan 8.380 nan 0.000 0.429 227 K N 1.001 121.451 120.400 0.084 0.000 2.147 227 K HA -0.133 4.583 4.320 0.661 0.000 0.205 227 K C 1.739 178.432 176.600 0.154 0.000 1.049 227 K CA 1.108 57.478 56.287 0.137 0.000 0.936 227 K CB -0.244 32.339 32.500 0.138 0.000 0.722 227 K HN 0.095 nan 8.250 nan 0.000 0.446 228 K N 0.501 120.978 120.400 0.129 0.000 2.026 228 K HA -0.134 4.582 4.320 0.661 0.000 0.208 228 K C 1.868 178.523 176.600 0.090 0.000 1.048 228 K CA 1.529 57.894 56.287 0.131 0.000 0.929 228 K CB -0.718 31.874 32.500 0.153 0.000 0.713 228 K HN 0.161 nan 8.250 nan 0.000 0.439 229 L N 1.408 122.674 121.223 0.071 0.000 2.012 229 L HA -0.188 4.549 4.340 0.661 0.000 0.210 229 L C 2.114 179.011 176.870 0.044 0.000 1.073 229 L CA 1.861 56.726 54.840 0.043 0.000 0.748 229 L CB -0.805 41.280 42.059 0.043 0.000 0.891 229 L HN 0.393 nan 8.230 nan 0.000 0.431 230 Q N -1.710 118.140 119.800 0.084 0.000 2.096 230 Q HA -0.286 4.450 4.340 0.661 0.000 0.204 230 Q C 2.216 178.269 176.000 0.088 0.000 0.982 230 Q CA 2.065 57.937 55.803 0.116 0.000 0.850 230 Q CB -0.695 28.143 28.738 0.166 0.000 0.901 230 Q HN 0.608 nan 8.270 nan 0.000 0.422 231 Y N 1.601 121.796 120.300 -0.174 0.000 2.165 231 Y HA -0.210 4.738 4.550 0.663 0.000 0.286 231 Y C 1.811 177.580 175.900 -0.218 0.000 1.155 231 Y CA 1.325 59.137 58.100 -0.481 0.000 1.164 231 Y CB -0.239 37.834 38.460 -0.644 0.000 0.978 231 Y HN 0.012 nan 8.280 nan 0.000 0.513 232 L N -0.971 120.075 121.223 -0.294 0.000 2.156 232 L HA -0.174 4.562 4.340 0.661 0.000 0.208 232 L C 2.305 179.059 176.870 -0.193 0.000 1.095 232 L CA 0.799 55.447 54.840 -0.321 0.000 0.770 232 L CB -0.468 41.481 42.059 -0.184 0.000 0.914 232 L HN 0.224 nan 8.230 nan 0.000 0.439 233 L N -1.991 119.187 121.223 -0.075 0.000 2.240 233 L HA -0.149 4.588 4.340 0.661 0.000 0.211 233 L C 2.332 179.218 176.870 0.026 0.000 1.106 233 L CA 0.698 55.526 54.840 -0.020 0.000 0.793 233 L CB -0.362 41.712 42.059 0.025 0.000 0.927 233 L HN 0.369 nan 8.230 nan 0.000 0.446 234 W N 0.694 121.894 121.300 -0.167 0.000 2.353 234 W HA -0.218 4.841 4.660 0.666 0.000 0.319 234 W C 2.208 178.586 176.519 -0.235 0.000 1.207 234 W CA 1.103 58.358 57.345 -0.150 0.000 1.291 234 W CB -0.392 29.011 29.460 -0.095 0.000 1.159 234 W HN -0.065 nan 8.180 nan 0.000 0.478 235 L N 1.657 122.732 121.223 -0.246 0.000 2.034 235 L HA -0.315 4.421 4.340 0.661 0.000 0.217 235 L C 2.694 179.382 176.870 -0.303 0.000 1.077 235 L CA 2.365 56.967 54.840 -0.397 0.000 0.769 235 L CB -1.688 40.086 42.059 -0.474 0.000 0.890 235 L HN 0.026 nan 8.230 nan 0.000 0.435 236 K N -0.151 120.118 120.400 -0.218 0.000 2.000 236 K HA -0.281 4.436 4.320 0.661 0.000 0.218 236 K C 2.095 178.595 176.600 -0.168 0.000 1.053 236 K CA 2.278 58.470 56.287 -0.158 0.000 0.946 236 K CB -0.431 32.004 32.500 -0.107 0.000 0.723 236 K HN 0.398 nan 8.250 nan 0.000 0.446 237 Q N -0.009 119.687 119.800 -0.174 0.000 2.197 237 Q HA -0.149 4.588 4.340 0.661 0.000 0.207 237 Q C 1.990 177.826 176.000 -0.273 0.000 0.984 237 Q CA 1.381 57.069 55.803 -0.190 0.000 0.869 237 Q CB -0.075 28.564 28.738 -0.164 0.000 0.906 237 Q HN 0.178 nan 8.270 nan 0.000 0.426 238 L N 0.087 121.075 121.223 -0.392 0.000 2.217 238 L HA -0.078 4.659 4.340 0.661 0.000 0.211 238 L C 1.744 178.466 176.870 -0.246 0.000 1.107 238 L CA 1.573 56.139 54.840 -0.456 0.000 0.783 238 L CB -0.250 41.414 42.059 -0.657 0.000 0.919 238 L HN 0.084 nan 8.230 nan 0.000 0.442 239 R N -0.498 119.883 120.500 -0.198 0.000 2.189 239 R HA -0.045 4.691 4.340 0.661 0.000 0.218 239 R C 1.143 177.386 176.300 -0.095 0.000 1.074 239 R CA 0.678 56.701 56.100 -0.128 0.000 0.991 239 R CB 0.015 30.245 30.300 -0.117 0.000 0.883 239 R HN 0.264 nan 8.270 nan 0.000 0.457 240 K N 0.368 120.706 120.400 -0.104 0.000 2.372 240 K HA 0.206 4.923 4.320 0.661 0.000 0.200 240 K C 0.138 176.694 176.600 -0.074 0.000 1.022 240 K CA 0.227 56.467 56.287 -0.079 0.000 1.125 240 K CB 0.765 33.220 32.500 -0.075 0.000 0.855 240 K HN 0.156 nan 8.250 nan 0.000 0.524 241 I N 2.284 122.811 120.570 -0.073 0.000 2.328 241 I HA 0.019 4.586 4.170 0.661 0.000 0.287 241 I C 1.614 177.728 176.117 -0.004 0.000 1.012 241 I CA -0.421 60.856 61.300 -0.039 0.000 1.195 241 I CB 1.706 39.711 38.000 0.007 0.000 1.350 241 I HN -0.025 nan 8.210 nan 0.000 0.464 242 S N 7.022 122.699 115.700 -0.039 0.000 2.359 242 S HA -0.286 4.581 4.470 0.661 0.000 0.223 242 S C 2.020 176.585 174.600 -0.058 0.000 1.039 242 S CA 1.564 59.741 58.200 -0.038 0.000 1.042 242 S CB -0.422 62.758 63.200 -0.032 0.000 0.915 242 S HN 0.819 nan 8.310 nan 0.000 0.439 243 R N 0.287 120.712 120.500 -0.125 0.000 2.127 243 R HA -0.138 4.599 4.340 0.661 0.000 0.238 243 R C 1.881 178.035 176.300 -0.243 0.000 1.134 243 R CA 1.747 57.717 56.100 -0.217 0.000 0.975 243 R CB -0.819 29.287 30.300 -0.324 0.000 0.865 243 R HN 0.542 nan 8.270 nan 0.000 0.447 244 Y N 1.775 122.018 120.300 -0.094 0.000 2.201 244 Y HA -0.034 4.913 4.550 0.662 0.000 0.292 244 Y C 3.105 178.949 175.900 -0.093 0.000 1.119 244 Y CA 1.472 59.509 58.100 -0.105 0.000 1.127 244 Y CB -0.266 38.090 38.460 -0.174 0.000 1.019 244 Y HN 0.241 nan 8.280 nan 0.000 0.514 245 S N 0.428 116.166 115.700 0.064 0.000 2.402 245 S HA -0.199 4.668 4.470 0.661 0.000 0.229 245 S C 1.513 176.111 174.600 -0.005 0.000 1.021 245 S CA 1.235 59.436 58.200 0.002 0.000 0.974 245 S CB -0.679 62.504 63.200 -0.028 0.000 0.800 245 S HN 0.695 nan 8.310 nan 0.000 0.484 246 E N 0.627 120.820 120.200 -0.010 0.000 2.494 246 E HA 0.118 4.864 4.350 0.661 0.000 0.193 246 E C 1.249 177.843 176.600 -0.010 0.000 1.074 246 E CA 0.405 56.796 56.400 -0.014 0.000 0.867 246 E CB 0.016 29.704 29.700 -0.020 0.000 0.924 246 E HN 0.433 nan 8.360 nan 0.000 0.502 247 K N 0.470 120.869 120.400 -0.001 0.000 2.554 247 K HA 0.361 5.077 4.320 0.661 0.000 0.211 247 K C -0.674 175.943 176.600 0.028 0.000 1.226 247 K CA -0.045 56.247 56.287 0.007 0.000 1.025 247 K CB 0.838 33.334 32.500 -0.006 0.000 1.021 247 K HN 0.094 nan 8.250 nan 0.000 0.600 248 I N 1.608 122.197 120.570 0.032 0.000 2.498 248 I HA 0.287 4.854 4.170 0.661 0.000 0.290 248 I C -0.488 175.639 176.117 0.016 0.000 1.032 248 I CA -0.959 60.364 61.300 0.038 0.000 1.073 248 I CB 2.141 40.176 38.000 0.057 0.000 1.251 248 I HN -0.203 nan 8.210 nan 0.000 0.426 249 K N 6.135 126.546 120.400 0.020 0.000 2.095 249 K HA 0.242 4.959 4.320 0.661 0.000 0.258 249 K C 0.779 177.380 176.600 0.002 0.000 1.120 249 K CA 0.088 56.380 56.287 0.009 0.000 1.026 249 K CB 0.376 32.886 32.500 0.016 0.000 1.256 249 K HN 0.577 nan 8.250 nan 0.000 0.360 250 I N 3.208 123.764 120.570 -0.024 0.000 2.094 250 I HA -0.171 4.396 4.170 0.661 0.000 0.234 250 I C -0.916 175.168 176.117 -0.056 0.000 1.063 250 I CA 0.951 62.219 61.300 -0.054 0.000 1.328 250 I CB -0.838 37.099 38.000 -0.105 0.000 1.058 250 I HN 0.450 nan 8.210 nan 0.000 0.400 251 P HA 0.340 nan 4.420 nan 0.000 0.344 251 P C -0.323 176.956 177.300 -0.036 0.000 1.321 251 P CA -0.088 62.966 63.100 -0.077 0.000 0.773 251 P CB 1.124 32.778 31.700 -0.077 0.000 1.723 252 S N -3.118 112.563 115.700 -0.030 0.000 2.592 252 S HA 0.135 5.001 4.470 0.661 0.000 0.277 252 S C -1.836 172.770 174.600 0.009 0.000 1.069 252 S CA -0.675 57.529 58.200 0.008 0.000 1.047 252 S CB -0.922 62.309 63.200 0.052 0.000 1.254 252 S HN 0.557 nan 8.310 nan 0.000 0.459 253 N N 0.869 119.594 118.700 0.041 0.000 2.426 253 N HA 0.550 5.686 4.740 0.661 0.000 0.275 253 N C -0.520 175.085 175.510 0.158 0.000 1.019 253 N CA 0.592 53.677 53.050 0.058 0.000 0.941 253 N CB 0.503 39.014 38.487 0.041 0.000 1.123 253 N HN 0.787 nan 8.380 nan 0.000 0.486 254 Y N 0.000 120.293 120.300 -0.011 0.000 2.660 254 Y HA 0.000 4.946 4.550 0.660 0.000 0.201 254 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 254 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 254 Y HN 0.000 nan 8.280 nan 0.000 0.758