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 2hrs_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKH TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE TADKQKNGIK ANFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FHTAAGIT 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 0.000 176.583 176.600 -0.029 0.000 0.988 3 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 3 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 4 G N 1.654 110.445 108.800 -0.014 0.000 2.422 4 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.218 4 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.218 4 G C 1.163 176.153 174.900 0.149 0.000 1.146 4 G CA 1.324 46.454 45.100 0.050 0.000 0.769 4 G HN 0.854 nan 8.290 nan 0.000 0.547 5 E N 1.125 121.373 120.200 0.080 0.000 2.160 5 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 5 E C 1.855 178.545 176.600 0.149 0.000 0.991 5 E CA 1.360 57.829 56.400 0.115 0.000 0.810 5 E CB -0.477 29.225 29.700 0.004 0.000 0.742 5 E HN 0.622 nan 8.360 nan 0.000 0.466 6 E N 0.878 121.113 120.200 0.057 0.000 2.265 6 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 6 E C 2.151 178.735 176.600 -0.027 0.000 0.996 6 E CA 0.791 57.197 56.400 0.010 0.000 0.832 6 E CB -0.173 29.507 29.700 -0.032 0.000 0.756 6 E HN 0.402 nan 8.360 nan 0.000 0.491 7 L N -0.368 120.814 121.223 -0.069 0.000 2.552 7 L HA -0.007 4.332 4.340 -0.002 0.000 0.227 7 L C 1.057 177.692 176.870 -0.391 0.000 1.146 7 L CA 0.494 55.133 54.840 -0.334 0.000 0.858 7 L CB 0.025 41.695 42.059 -0.647 0.000 0.969 7 L HN 0.077 nan 8.230 nan 0.000 0.451 8 F N -1.440 118.520 119.950 0.017 0.000 2.654 8 F HA 0.054 4.580 4.527 -0.001 0.000 0.303 8 F C 2.184 178.021 175.800 0.062 0.000 1.099 8 F CA 0.102 58.141 58.000 0.064 0.000 1.270 8 F CB -0.077 38.925 39.000 0.004 0.000 1.024 8 F HN -0.013 nan 8.300 nan 0.000 0.548 9 T N -2.701 111.937 114.554 0.141 0.000 3.072 9 T HA 0.261 4.610 4.350 -0.002 0.000 0.266 9 T C 1.148 175.905 174.700 0.095 0.000 1.127 9 T CA 0.740 62.897 62.100 0.096 0.000 1.107 9 T CB -0.157 68.741 68.868 0.050 0.000 0.910 9 T HN 0.194 nan 8.240 nan 0.000 0.513 10 G N 0.387 109.251 108.800 0.107 0.000 3.211 10 G HA2 0.566 4.525 3.960 -0.002 0.000 0.262 10 G HA3 0.566 4.525 3.960 -0.002 0.000 0.262 10 G C -1.117 173.874 174.900 0.152 0.000 1.352 10 G CA -0.788 44.380 45.100 0.113 0.000 1.004 10 G HN 0.198 nan 8.290 nan 0.000 0.559 11 V N 0.183 120.171 119.914 0.124 0.000 2.555 11 V HA 0.353 4.472 4.120 -0.002 0.000 0.286 11 V C -0.033 176.123 176.094 0.103 0.000 1.044 11 V CA -0.197 62.170 62.300 0.112 0.000 1.026 11 V CB 1.009 32.871 31.823 0.066 0.000 0.981 11 V HN 0.380 nan 8.190 nan 0.000 0.480 12 V N 7.537 127.531 119.914 0.134 0.000 2.448 12 V HA 0.396 4.515 4.120 -0.002 0.000 0.295 12 V C -2.321 173.803 176.094 0.051 0.000 1.025 12 V CA -2.001 60.390 62.300 0.151 0.000 0.859 12 V CB 1.974 34.000 31.823 0.338 0.000 0.988 12 V HN 0.740 nan 8.190 nan 0.000 0.431 13 P HA 0.400 nan 4.420 nan 0.000 0.271 13 P C -0.844 176.435 177.300 -0.035 0.000 1.218 13 P CA 0.026 63.110 63.100 -0.026 0.000 0.780 13 P CB 0.692 32.384 31.700 -0.012 0.000 0.901 14 I N 2.275 122.797 120.570 -0.081 0.000 2.545 14 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 14 I C -0.283 175.795 176.117 -0.064 0.000 1.040 14 I CA -0.793 60.465 61.300 -0.070 0.000 1.068 14 I CB 1.676 39.605 38.000 -0.118 0.000 1.251 14 I HN 0.034 nan 8.210 nan 0.000 0.424 15 L N 6.205 127.408 121.223 -0.034 0.000 2.365 15 L HA 0.721 5.060 4.340 -0.002 0.000 0.273 15 L C -0.926 175.963 176.870 0.031 0.000 1.000 15 L CA -1.006 53.826 54.840 -0.014 0.000 0.819 15 L CB 2.222 44.275 42.059 -0.011 0.000 1.284 15 L HN 0.247 nan 8.230 nan 0.000 0.418 16 V N 1.861 121.820 119.914 0.076 0.000 2.588 16 V HA 0.514 4.633 4.120 -0.002 0.000 0.304 16 V C -0.645 175.544 176.094 0.159 0.000 1.042 16 V CA -0.645 61.750 62.300 0.159 0.000 0.877 16 V CB 2.148 34.173 31.823 0.337 0.000 0.996 16 V HN 0.638 nan 8.190 nan 0.000 0.425 17 E N 4.215 124.489 120.200 0.122 0.000 2.241 17 E HA 0.533 4.882 4.350 -0.002 0.000 0.263 17 E C -1.359 175.290 176.600 0.081 0.000 0.882 17 E CA -0.431 56.030 56.400 0.101 0.000 0.769 17 E CB 3.111 32.847 29.700 0.061 0.000 1.185 17 E HN 0.645 nan 8.360 nan 0.000 0.415 18 L N 2.452 123.724 121.223 0.080 0.000 2.365 18 L HA 0.500 4.839 4.340 -0.002 0.000 0.273 18 L C -0.879 175.955 176.870 -0.059 0.000 1.000 18 L CA -0.526 54.326 54.840 0.021 0.000 0.819 18 L CB 1.655 43.743 42.059 0.050 0.000 1.284 18 L HN 0.326 nan 8.230 nan 0.000 0.418 19 D N 3.437 123.761 120.400 -0.127 0.000 2.308 19 D HA 0.572 5.211 4.640 -0.002 0.000 0.242 19 D C -0.745 175.318 176.300 -0.396 0.000 1.059 19 D CA -0.125 53.739 54.000 -0.227 0.000 0.830 19 D CB 2.208 42.925 40.800 -0.138 0.000 1.161 19 D HN 0.747 nan 8.370 nan 0.000 0.494 20 G N 1.758 110.094 108.800 -0.774 0.000 2.574 20 G HA2 0.448 4.407 3.960 -0.002 0.000 0.299 20 G HA3 0.448 4.407 3.960 -0.002 0.000 0.299 20 G C -1.493 172.946 174.900 -0.768 0.000 1.298 20 G CA -0.487 43.996 45.100 -1.029 0.000 0.952 20 G HN 0.408 nan 8.290 nan 0.000 0.477 21 D N 0.373 120.560 120.400 -0.355 0.000 2.602 21 D HA 0.394 5.033 4.640 -0.002 0.000 0.245 21 D C -1.262 175.081 176.300 0.072 0.000 1.325 21 D CA -0.252 53.703 54.000 -0.076 0.000 0.952 21 D CB 1.966 42.732 40.800 -0.057 0.000 1.317 21 D HN 0.179 nan 8.370 nan 0.000 0.577 22 V N 4.610 124.653 119.914 0.214 0.000 2.407 22 V HA 0.302 4.421 4.120 -0.002 0.000 0.291 22 V C 0.306 176.535 176.094 0.224 0.000 1.018 22 V CA -0.796 61.623 62.300 0.198 0.000 0.842 22 V CB 1.146 33.017 31.823 0.079 0.000 0.996 22 V HN 0.675 nan 8.190 nan 0.000 0.426 23 N N 4.062 122.892 118.700 0.216 0.000 2.708 23 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 23 N C 1.158 176.670 175.510 0.003 0.000 1.097 23 N CA 1.891 55.034 53.050 0.154 0.000 0.710 23 N CB -1.031 37.583 38.487 0.212 0.000 1.032 23 N HN 1.452 nan 8.380 nan 0.000 0.551 24 G N -2.150 106.654 108.800 0.007 0.000 2.195 24 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.246 24 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.246 24 G C -0.293 174.548 174.900 -0.099 0.000 0.984 24 G CA 0.252 45.309 45.100 -0.072 0.000 0.633 24 G HN 0.638 nan 8.290 nan 0.000 0.525 25 H N 1.683 120.793 119.070 0.066 0.000 2.864 25 H HA 0.332 4.887 4.556 -0.002 0.000 0.281 25 H C 0.474 175.901 175.328 0.164 0.000 1.093 25 H CA 0.213 56.313 56.048 0.088 0.000 1.453 25 H CB 0.585 30.383 29.762 0.060 0.000 1.462 25 H HN 0.339 nan 8.280 nan 0.000 0.480 26 K N 4.031 124.556 120.400 0.208 0.000 2.172 26 K HA 0.385 4.704 4.320 -0.002 0.000 0.276 26 K C -0.409 176.314 176.600 0.206 0.000 1.013 26 K CA -0.405 55.944 56.287 0.102 0.000 0.913 26 K CB 1.146 33.657 32.500 0.019 0.000 1.055 26 K HN 0.408 nan 8.250 nan 0.000 0.461 27 F N -2.273 117.660 119.950 -0.027 0.000 2.713 27 F HA 0.557 5.082 4.527 -0.002 0.000 0.311 27 F C -1.234 174.545 175.800 -0.036 0.000 1.141 27 F CA -0.980 56.996 58.000 -0.040 0.000 0.939 27 F CB 1.352 40.300 39.000 -0.087 0.000 1.325 27 F HN 0.249 nan 8.300 nan 0.000 0.453 28 S N 0.892 116.640 115.700 0.080 0.000 2.541 28 S HA 0.831 5.300 4.470 -0.002 0.000 0.280 28 S C -1.492 173.225 174.600 0.195 0.000 1.112 28 S CA -0.779 57.451 58.200 0.050 0.000 0.925 28 S CB 2.095 65.316 63.200 0.033 0.000 1.067 28 S HN 0.661 nan 8.310 nan 0.000 0.479 29 V N 1.890 121.920 119.914 0.194 0.000 2.709 29 V HA 0.735 4.854 4.120 -0.002 0.000 0.308 29 V C -0.376 175.877 176.094 0.264 0.000 1.062 29 V CA -0.585 61.890 62.300 0.292 0.000 0.901 29 V CB 2.011 34.046 31.823 0.354 0.000 1.003 29 V HN 0.835 nan 8.190 nan 0.000 0.425 30 S N 2.883 118.753 115.700 0.284 0.000 2.502 30 S HA 0.860 5.330 4.470 -0.002 0.000 0.304 30 S C -0.161 174.582 174.600 0.240 0.000 1.097 30 S CA -0.004 58.326 58.200 0.216 0.000 1.045 30 S CB 1.406 64.685 63.200 0.131 0.000 1.019 30 S HN 1.181 nan 8.310 nan 0.000 0.481 31 G N 2.699 111.608 108.800 0.180 0.000 2.524 31 G HA2 0.686 4.645 3.960 -0.002 0.000 0.310 31 G HA3 0.686 4.645 3.960 -0.002 0.000 0.310 31 G C -1.612 173.191 174.900 -0.162 0.000 1.279 31 G CA -0.692 44.343 45.100 -0.109 0.000 0.974 31 G HN 0.675 nan 8.290 nan 0.000 0.484 32 E N -0.345 119.690 120.200 -0.275 0.000 2.314 32 E HA 0.686 5.035 4.350 -0.002 0.000 0.272 32 E C -0.022 176.428 176.600 -0.249 0.000 0.884 32 E CA -0.800 55.483 56.400 -0.195 0.000 0.753 32 E CB 2.665 32.289 29.700 -0.127 0.000 1.213 32 E HN 0.868 nan 8.360 nan 0.000 0.432 33 G N 1.555 110.237 108.800 -0.196 0.000 2.474 33 G HA2 0.425 4.384 3.960 -0.002 0.000 0.234 33 G HA3 0.425 4.384 3.960 -0.002 0.000 0.234 33 G C -1.627 173.171 174.900 -0.171 0.000 1.204 33 G CA -0.618 44.366 45.100 -0.193 0.000 0.939 33 G HN 0.583 nan 8.290 nan 0.000 0.491 34 E N -1.501 118.579 120.200 -0.200 0.000 2.412 34 E HA 0.628 4.977 4.350 -0.002 0.000 0.279 34 E C -0.620 175.774 176.600 -0.344 0.000 0.984 34 E CA -0.934 55.335 56.400 -0.218 0.000 0.788 34 E CB 1.830 31.455 29.700 -0.125 0.000 1.277 34 E HN 1.222 nan 8.360 nan 0.000 0.455 35 G N 0.383 108.879 108.800 -0.506 0.000 2.571 35 G HA2 0.501 4.460 3.960 -0.002 0.000 0.304 35 G HA3 0.501 4.460 3.960 -0.002 0.000 0.304 35 G C -1.707 173.115 174.900 -0.130 0.000 1.314 35 G CA -0.530 44.138 45.100 -0.720 0.000 0.975 35 G HN 0.447 nan 8.290 nan 0.000 0.485 36 D N 0.809 121.268 120.400 0.098 0.000 2.346 36 D HA 0.466 5.105 4.640 -0.002 0.000 0.255 36 D C 1.071 177.573 176.300 0.337 0.000 1.276 36 D CA -0.036 54.136 54.000 0.287 0.000 0.941 36 D CB 1.291 42.269 40.800 0.296 0.000 1.199 36 D HN 0.404 nan 8.370 nan 0.000 0.537 37 A N 2.171 125.242 122.820 0.417 0.000 2.070 37 A HA -0.105 4.214 4.320 -0.002 0.000 0.220 37 A C 1.980 179.633 177.584 0.114 0.000 1.159 37 A CA 1.470 53.680 52.037 0.288 0.000 0.656 37 A CB -0.391 18.736 19.000 0.212 0.000 0.800 37 A HN 0.544 nan 8.150 nan 0.000 0.453 38 T N -0.976 113.574 114.554 -0.006 0.000 2.721 38 T HA -0.204 4.145 4.350 -0.002 0.000 0.268 38 T C 0.929 175.324 174.700 -0.508 0.000 1.038 38 T CA 2.031 63.925 62.100 -0.343 0.000 1.145 38 T CB -0.425 68.088 68.868 -0.591 0.000 0.858 38 T HN 0.713 nan 8.240 nan 0.000 0.459 39 Y N -0.452 119.953 120.300 0.176 0.000 2.584 39 Y HA 0.476 5.025 4.550 -0.002 0.000 0.254 39 Y C 1.669 177.745 175.900 0.293 0.000 1.177 39 Y CA -0.616 57.610 58.100 0.210 0.000 1.216 39 Y CB -0.011 38.581 38.460 0.219 0.000 1.172 39 Y HN 0.213 nan 8.280 nan 0.000 0.529 40 G N 1.199 110.187 108.800 0.314 0.000 2.203 40 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.263 40 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.263 40 G C 0.188 175.278 174.900 0.315 0.000 1.012 40 G CA 0.533 45.827 45.100 0.323 0.000 0.749 40 G HN 0.369 nan 8.290 nan 0.000 0.512 41 K N 0.694 121.230 120.400 0.227 0.000 2.292 41 K HA 0.599 4.919 4.320 -0.002 0.000 0.257 41 K C -0.281 176.295 176.600 -0.040 0.000 0.940 41 K CA -0.973 55.242 56.287 -0.120 0.000 0.811 41 K CB 0.904 33.364 32.500 -0.067 0.000 1.120 41 K HN 0.466 nan 8.250 nan 0.000 0.428 42 H N 0.027 118.857 119.070 -0.400 0.000 2.930 42 H HA 0.402 4.957 4.556 -0.002 0.000 0.371 42 H C -1.354 173.779 175.328 -0.325 0.000 1.169 42 H CA -0.949 54.872 56.048 -0.379 0.000 1.157 42 H CB 1.459 30.958 29.762 -0.438 0.000 1.789 42 H HN 0.589 nan 8.280 nan 0.000 0.547 43 T N 0.724 115.156 114.554 -0.202 0.000 2.881 43 T HA 0.706 5.055 4.350 -0.002 0.000 0.290 43 T C -0.537 174.041 174.700 -0.204 0.000 1.000 43 T CA -0.780 61.197 62.100 -0.206 0.000 0.978 43 T CB 1.272 70.036 68.868 -0.173 0.000 0.997 43 T HN 0.445 nan 8.240 nan 0.000 0.443 44 L N 1.511 122.595 121.223 -0.232 0.000 2.424 44 L HA 0.673 5.012 4.340 -0.002 0.000 0.258 44 L C -0.571 176.040 176.870 -0.432 0.000 0.995 44 L CA -0.974 53.626 54.840 -0.400 0.000 0.821 44 L CB 2.729 44.421 42.059 -0.612 0.000 1.383 44 L HN 0.703 nan 8.230 nan 0.000 0.410 45 K N 1.591 121.697 120.400 -0.490 0.000 2.323 45 K HA 0.648 4.967 4.320 -0.002 0.000 0.259 45 K C -1.749 174.557 176.600 -0.490 0.000 0.947 45 K CA -0.378 55.697 56.287 -0.353 0.000 0.819 45 K CB 1.020 33.414 32.500 -0.176 0.000 1.109 45 K HN 0.353 nan 8.250 nan 0.000 0.429 46 F N 4.546 124.459 119.950 -0.062 0.000 2.480 46 F HA 0.512 5.038 4.527 -0.001 0.000 0.329 46 F C 0.070 175.894 175.800 0.040 0.000 1.091 46 F CA -0.868 57.134 58.000 0.004 0.000 0.972 46 F CB 1.387 40.398 39.000 0.018 0.000 1.150 46 F HN 0.234 nan 8.300 nan 0.000 0.467 47 I N 2.216 123.006 120.570 0.366 0.000 2.545 47 I HA 0.250 4.419 4.170 -0.002 0.000 0.292 47 I C -0.891 175.510 176.117 0.473 0.000 1.040 47 I CA -0.768 60.749 61.300 0.361 0.000 1.068 47 I CB 1.918 40.033 38.000 0.191 0.000 1.251 47 I HN 0.577 nan 8.210 nan 0.000 0.424 48 C N 5.062 124.678 119.300 0.528 0.000 2.442 48 C HA 0.204 4.663 4.460 -0.002 0.000 0.362 48 C C 1.809 176.931 174.990 0.221 0.000 1.242 48 C CA -0.073 59.147 59.018 0.337 0.000 1.741 48 C CB -0.828 27.043 27.740 0.218 0.000 2.378 48 C HN 0.971 nan 8.230 nan 0.000 0.549 49 T N 0.737 115.401 114.554 0.184 0.000 3.100 49 T HA -0.056 4.293 4.350 -0.002 0.000 0.253 49 T C 1.259 176.019 174.700 0.100 0.000 1.118 49 T CA 1.187 63.364 62.100 0.128 0.000 1.058 49 T CB -0.340 68.593 68.868 0.108 0.000 0.953 49 T HN 0.834 nan 8.240 nan 0.000 0.515 50 T N -2.401 112.219 114.554 0.109 0.000 3.060 50 T HA 0.613 4.962 4.350 -0.002 0.000 0.249 50 T C 1.261 176.005 174.700 0.073 0.000 1.079 50 T CA 0.231 62.383 62.100 0.088 0.000 1.013 50 T CB 0.228 69.159 68.868 0.104 0.000 0.975 50 T HN 0.801 nan 8.240 nan 0.000 0.518 51 G N 1.421 110.265 108.800 0.074 0.000 2.217 51 G HA2 0.073 4.032 3.960 -0.002 0.000 0.126 51 G HA3 0.073 4.032 3.960 -0.002 0.000 0.126 51 G C -1.648 173.275 174.900 0.039 0.000 1.293 51 G CA -1.012 44.118 45.100 0.051 0.000 1.219 51 G HN 0.302 nan 8.290 nan 0.000 0.477 52 K N 0.605 121.002 120.400 -0.005 0.000 2.322 52 K HA 0.437 4.756 4.320 -0.002 0.000 0.283 52 K C -0.174 176.341 176.600 -0.142 0.000 1.042 52 K CA -0.529 55.723 56.287 -0.058 0.000 0.958 52 K CB 2.008 34.456 32.500 -0.086 0.000 0.984 52 K HN 0.435 nan 8.250 nan 0.000 0.473 53 L N 6.206 127.284 121.223 -0.242 0.000 2.462 53 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 53 L C -1.407 175.195 176.870 -0.447 0.000 1.166 53 L CA -0.864 53.671 54.840 -0.508 0.000 0.880 53 L CB 0.582 42.118 42.059 -0.872 0.000 1.142 53 L HN 0.487 nan 8.230 nan 0.000 0.473 54 P HA 0.024 nan 4.420 nan 0.000 0.249 54 P C -0.441 176.582 177.300 -0.460 0.000 1.229 54 P CA 0.414 63.252 63.100 -0.437 0.000 0.788 54 P CB 0.134 31.537 31.700 -0.495 0.000 1.072 55 V N -4.970 114.589 119.914 -0.591 0.000 3.102 55 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 55 V C -3.199 172.611 176.094 -0.474 0.000 1.135 55 V CA -3.393 58.529 62.300 -0.630 0.000 1.022 55 V CB 1.410 32.892 31.823 -0.567 0.000 1.056 55 V HN -0.344 nan 8.190 nan 0.000 0.436 56 P HA 0.213 nan 4.420 nan 0.000 0.271 56 P C -0.107 177.148 177.300 -0.075 0.000 1.216 56 P CA 0.176 63.197 63.100 -0.132 0.000 0.771 56 P CB 0.426 32.060 31.700 -0.111 0.000 0.864 57 W N 4.312 125.646 121.300 0.056 0.000 2.304 57 W HA -0.172 4.486 4.660 -0.002 0.000 0.315 57 W C -0.643 175.926 176.519 0.083 0.000 1.233 57 W CA 1.500 58.892 57.345 0.078 0.000 1.261 57 W CB -2.405 27.176 29.460 0.201 0.000 1.150 57 W HN 0.552 nan 8.180 nan 0.000 0.494 58 P HA -0.197 nan 4.420 nan 0.000 0.219 58 P C 1.568 179.090 177.300 0.370 0.000 1.146 58 P CA 2.771 66.088 63.100 0.363 0.000 0.808 58 P CB -0.573 31.325 31.700 0.329 0.000 0.779 59 T N -3.731 110.904 114.554 0.135 0.000 3.051 59 T HA -0.034 4.316 4.350 -0.002 0.000 0.269 59 T C 1.438 176.430 174.700 0.487 0.000 1.127 59 T CA 0.845 63.102 62.100 0.262 0.000 1.107 59 T CB -0.943 67.993 68.868 0.113 0.000 0.898 59 T HN 0.091 nan 8.240 nan 0.000 0.517 60 L N 0.094 121.515 121.223 0.330 0.000 2.616 60 L HA 0.261 4.600 4.340 -0.002 0.000 0.229 60 L C 2.436 179.421 176.870 0.193 0.000 1.110 60 L CA -0.130 54.863 54.840 0.256 0.000 0.884 60 L CB -0.056 42.075 42.059 0.121 0.000 1.115 60 L HN 0.117 nan 8.230 nan 0.000 0.481 61 V N 0.702 120.738 119.914 0.204 0.000 2.255 61 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 61 V C 2.796 178.960 176.094 0.116 0.000 1.051 61 V CA 2.797 65.111 62.300 0.024 0.000 1.018 61 V CB -0.852 30.819 31.823 -0.253 0.000 0.641 61 V HN 0.671 nan 8.190 nan 0.000 0.445 62 T N -3.232 111.494 114.554 0.286 0.000 2.833 62 T HA -0.196 4.153 4.350 -0.002 0.000 0.269 62 T C 1.724 176.609 174.700 0.308 0.000 1.054 62 T CA 1.949 64.248 62.100 0.332 0.000 1.135 62 T CB -0.619 68.544 68.868 0.492 0.000 0.869 62 T HN 0.469 nan 8.240 nan 0.000 0.466 63 T N 1.917 116.640 114.554 0.282 0.000 2.812 63 T HA 0.258 4.607 4.350 -0.002 0.000 0.264 63 T C 1.006 175.804 174.700 0.163 0.000 1.042 63 T CA 0.418 62.651 62.100 0.222 0.000 1.140 63 T CB -0.373 68.615 68.868 0.200 0.000 0.870 63 T HN 0.312 nan 8.240 nan 0.000 0.445 69 Q N 0.348 120.034 119.800 -0.191 0.000 2.500 69 Q HA -0.066 4.274 4.340 -0.002 0.000 0.213 69 Q C 2.099 177.726 176.000 -0.621 0.000 0.974 69 Q CA 1.617 57.112 55.803 -0.512 0.000 0.918 69 Q CB -0.002 28.182 28.738 -0.924 0.000 0.980 69 Q HN 1.121 nan 8.270 nan 0.000 0.505 70 C N -1.414 117.656 119.300 -0.382 0.000 2.422 70 C HA -0.025 4.434 4.460 -0.002 0.000 0.286 70 C C 1.649 176.155 174.990 -0.806 0.000 1.412 70 C CA -0.224 58.490 59.018 -0.507 0.000 1.786 70 C CB -1.348 26.087 27.740 -0.509 0.000 1.835 70 C HN 0.260 nan 8.230 nan 0.000 0.533 71 F N 2.118 121.858 119.950 -0.351 0.000 2.773 71 F HA 0.213 4.739 4.527 -0.001 0.000 0.304 71 F C 1.577 177.292 175.800 -0.142 0.000 1.129 71 F CA -0.030 57.810 58.000 -0.267 0.000 1.378 71 F CB -0.540 38.206 39.000 -0.424 0.000 1.095 71 F HN 0.036 nan 8.300 nan 0.000 0.565 72 S N 0.842 116.546 115.700 0.008 0.000 2.568 72 S HA 0.048 4.517 4.470 -0.002 0.000 0.282 72 S C 0.584 175.280 174.600 0.160 0.000 1.338 72 S CA -0.520 57.765 58.200 0.142 0.000 1.045 72 S CB 0.475 63.779 63.200 0.173 0.000 0.873 72 S HN 0.264 nan 8.310 nan 0.000 0.516 73 R N 2.061 122.637 120.500 0.126 0.000 2.210 73 R HA 0.149 4.488 4.340 -0.002 0.000 0.338 73 R C -1.500 174.803 176.300 0.004 0.000 1.062 73 R CA -0.159 55.996 56.100 0.091 0.000 0.902 73 R CB 0.033 30.382 30.300 0.082 0.000 1.050 73 R HN 0.557 nan 8.270 nan 0.000 0.461 74 Y N 6.301 126.587 120.300 -0.024 0.000 2.425 74 Y HA 0.261 4.809 4.550 -0.002 0.000 0.347 74 Y C -1.662 174.183 175.900 -0.092 0.000 0.976 74 Y CA -2.250 55.811 58.100 -0.064 0.000 1.190 74 Y CB 0.998 39.418 38.460 -0.067 0.000 1.136 74 Y HN 0.582 nan 8.280 nan 0.000 0.517 75 P HA -0.089 nan 4.420 nan 0.000 0.266 75 P C 0.574 177.831 177.300 -0.072 0.000 1.193 75 P CA 0.302 63.360 63.100 -0.070 0.000 0.770 75 P CB 0.841 32.445 31.700 -0.161 0.000 0.836 76 D N 1.116 121.524 120.400 0.013 0.000 2.133 76 D HA -0.268 4.372 4.640 -0.002 0.000 0.195 76 D C 1.520 177.836 176.300 0.026 0.000 0.997 76 D CA 1.344 55.361 54.000 0.028 0.000 0.840 76 D CB -0.173 40.661 40.800 0.057 0.000 0.947 76 D HN 0.581 nan 8.370 nan 0.000 0.452 77 H N -0.727 118.364 119.070 0.035 0.000 2.559 77 H HA 0.021 4.576 4.556 -0.002 0.000 0.273 77 H C 1.155 176.527 175.328 0.073 0.000 1.000 77 H CA 0.589 56.660 56.048 0.039 0.000 1.195 77 H CB -0.262 29.520 29.762 0.032 0.000 1.368 77 H HN 0.332 nan 8.280 nan 0.000 0.592 78 M N 1.296 120.710 119.600 -0.309 0.000 2.346 78 M HA 0.101 4.580 4.480 -0.002 0.000 0.280 78 M C 1.846 178.169 176.300 0.039 0.000 1.075 78 M CA -0.079 55.181 55.300 -0.067 0.000 0.989 78 M CB 0.578 33.061 32.600 -0.195 0.000 1.447 78 M HN 0.199 nan 8.290 nan 0.000 0.511 79 K N 0.957 121.333 120.400 -0.041 0.000 2.209 79 K HA -0.170 4.149 4.320 -0.002 0.000 0.204 79 K C 1.642 178.128 176.600 -0.189 0.000 1.048 79 K CA 1.265 57.503 56.287 -0.081 0.000 0.940 79 K CB -0.294 32.169 32.500 -0.061 0.000 0.729 79 K HN 0.405 nan 8.250 nan 0.000 0.451 80 Q N 0.530 120.173 119.800 -0.262 0.000 2.515 80 Q HA -0.118 4.221 4.340 -0.002 0.000 0.212 80 Q C 0.378 176.078 176.000 -0.499 0.000 0.970 80 Q CA 1.053 56.632 55.803 -0.373 0.000 0.941 80 Q CB -0.153 28.338 28.738 -0.411 0.000 0.998 80 Q HN 0.605 nan 8.270 nan 0.000 0.518 81 H N 0.219 119.188 119.070 -0.169 0.000 2.542 81 H HA 0.195 4.750 4.556 -0.002 0.000 0.283 81 H C -0.483 174.632 175.328 -0.356 0.000 1.059 81 H CA -0.201 55.734 56.048 -0.189 0.000 1.162 81 H CB 0.638 30.253 29.762 -0.244 0.000 1.539 81 H HN 0.219 nan 8.280 nan 0.000 0.543 82 D N 0.971 121.057 120.400 -0.524 0.000 2.494 82 D HA -0.047 4.593 4.640 -0.002 0.000 0.217 82 D C 1.046 177.107 176.300 -0.398 0.000 1.153 82 D CA -0.543 52.935 54.000 -0.871 0.000 0.954 82 D CB -0.333 39.842 40.800 -1.042 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.394 123.083 119.950 -0.435 0.000 2.095 83 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 83 F C 1.215 176.810 175.800 -0.341 0.000 1.104 83 F CA 1.490 59.241 58.000 -0.416 0.000 1.232 83 F CB -0.248 38.410 39.000 -0.570 0.000 0.987 83 F HN 0.216 nan 8.300 nan 0.000 0.475 84 F N 1.148 120.942 119.950 -0.260 0.000 2.095 84 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 84 F C 2.400 178.056 175.800 -0.240 0.000 1.104 84 F CA 1.957 59.799 58.000 -0.263 0.000 1.232 84 F CB -1.031 37.923 39.000 -0.076 0.000 0.987 84 F HN -0.112 nan 8.300 nan 0.000 0.475 85 K N 0.087 120.398 120.400 -0.149 0.000 2.155 85 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 85 K C 2.245 178.787 176.600 -0.096 0.000 1.052 85 K CA 1.366 57.542 56.287 -0.185 0.000 0.948 85 K CB -0.403 31.905 32.500 -0.320 0.000 0.728 85 K HN 0.313 nan 8.250 nan 0.000 0.448 86 S N 0.896 116.460 115.700 -0.226 0.000 2.442 86 S HA -0.073 4.396 4.470 -0.002 0.000 0.236 86 S C 2.037 176.514 174.600 -0.205 0.000 1.007 86 S CA 0.908 58.984 58.200 -0.206 0.000 0.965 86 S CB -0.105 62.950 63.200 -0.241 0.000 0.773 86 S HN 0.264 nan 8.310 nan 0.000 0.504 87 A N 0.979 123.625 122.820 -0.290 0.000 2.208 87 A HA 0.406 4.725 4.320 -0.002 0.000 0.209 87 A C 0.980 178.563 177.584 -0.000 0.000 1.161 87 A CA 0.109 52.039 52.037 -0.179 0.000 0.782 87 A CB -0.318 18.543 19.000 -0.231 0.000 0.816 87 A HN 0.498 nan 8.150 nan 0.000 0.477 88 M N 0.026 119.667 119.600 0.068 0.000 2.288 88 M HA 0.234 4.713 4.480 -0.002 0.000 0.334 88 M C -1.698 174.638 176.300 0.059 0.000 1.150 88 M CA -2.400 53.000 55.300 0.166 0.000 1.118 88 M CB 0.279 33.125 32.600 0.409 0.000 1.501 88 M HN -0.042 nan 8.290 nan 0.000 0.462 89 P HA 0.016 nan 4.420 nan 0.000 0.240 89 P C 0.399 177.777 177.300 0.130 0.000 1.190 89 P CA 0.900 64.069 63.100 0.115 0.000 0.781 89 P CB 0.300 31.961 31.700 -0.065 0.000 0.931 90 E N 0.376 120.615 120.200 0.064 0.000 2.204 90 E HA 0.168 4.517 4.350 -0.002 0.000 0.194 90 E C 1.404 178.031 176.600 0.044 0.000 0.989 90 E CA 1.176 57.605 56.400 0.049 0.000 0.824 90 E CB -0.699 29.021 29.700 0.033 0.000 0.756 90 E HN 0.334 nan 8.360 nan 0.000 0.477 91 G N -0.541 108.285 108.800 0.045 0.000 2.582 91 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.222 91 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.222 91 G C -1.134 173.806 174.900 0.067 0.000 1.311 91 G CA -0.519 44.566 45.100 -0.025 0.000 0.915 91 G HN 0.271 nan 8.290 nan 0.000 0.528 92 Y N -3.007 117.352 120.300 0.098 0.000 2.588 92 Y HA 0.751 5.300 4.550 -0.001 0.000 0.343 92 Y C -0.147 175.841 175.900 0.146 0.000 1.065 92 Y CA -1.621 56.572 58.100 0.154 0.000 1.038 92 Y CB 1.093 39.713 38.460 0.266 0.000 1.297 92 Y HN 0.751 nan 8.280 nan 0.000 0.467 93 V N 2.904 123.040 119.914 0.370 0.000 2.432 93 V HA 0.324 4.443 4.120 -0.002 0.000 0.275 93 V C -0.375 175.928 176.094 0.348 0.000 1.043 93 V CA -0.408 62.052 62.300 0.267 0.000 0.925 93 V CB 1.101 33.024 31.823 0.166 0.000 0.985 93 V HN 0.841 nan 8.190 nan 0.000 0.466 94 Q N 3.959 123.954 119.800 0.323 0.000 2.333 94 Q HA 0.488 4.827 4.340 -0.002 0.000 0.268 94 Q C -0.896 175.206 176.000 0.170 0.000 1.007 94 Q CA -0.467 55.506 55.803 0.283 0.000 0.810 94 Q CB 1.513 30.489 28.738 0.398 0.000 1.264 94 Q HN 0.809 nan 8.270 nan 0.000 0.452 95 E N 3.342 123.604 120.200 0.104 0.000 2.222 95 E HA 0.554 4.903 4.350 -0.002 0.000 0.267 95 E C -1.047 175.570 176.600 0.029 0.000 0.884 95 E CA -0.807 55.632 56.400 0.066 0.000 0.764 95 E CB 2.059 31.784 29.700 0.041 0.000 1.169 95 E HN 0.442 nan 8.360 nan 0.000 0.413 96 R N 1.025 121.553 120.500 0.046 0.000 2.771 96 R HA 0.491 4.830 4.340 -0.002 0.000 0.274 96 R C -1.069 175.250 176.300 0.032 0.000 0.987 96 R CA -0.857 55.252 56.100 0.014 0.000 0.908 96 R CB 2.390 32.710 30.300 0.033 0.000 1.213 96 R HN 0.377 nan 8.270 nan 0.000 0.468 97 T N 2.730 117.297 114.554 0.022 0.000 2.770 97 T HA 0.485 4.834 4.350 -0.002 0.000 0.283 97 T C 0.017 174.638 174.700 -0.131 0.000 0.988 97 T CA -0.451 61.657 62.100 0.013 0.000 0.957 97 T CB 0.684 69.593 68.868 0.067 0.000 0.930 97 T HN 0.304 nan 8.240 nan 0.000 0.443 98 I N 2.824 123.280 120.570 -0.191 0.000 2.354 98 I HA 0.297 4.466 4.170 -0.002 0.000 0.286 98 I C 0.126 176.000 176.117 -0.405 0.000 1.007 98 I CA -0.527 60.470 61.300 -0.505 0.000 1.167 98 I CB 1.415 39.023 38.000 -0.654 0.000 1.320 98 I HN 0.486 nan 8.210 nan 0.000 0.458 99 S N 6.482 121.940 115.700 -0.403 0.000 2.461 99 S HA 0.467 4.936 4.470 -0.002 0.000 0.322 99 S C -0.375 174.030 174.600 -0.325 0.000 1.063 99 S CA -0.489 57.557 58.200 -0.257 0.000 1.120 99 S CB 0.122 63.224 63.200 -0.163 0.000 0.968 99 S HN 0.253 nan 8.310 nan 0.000 0.467 100 F N 3.134 123.001 119.950 -0.137 0.000 2.444 100 F HA 0.237 4.763 4.527 -0.002 0.000 0.360 100 F C 0.990 176.743 175.800 -0.078 0.000 1.106 100 F CA -0.585 57.370 58.000 -0.074 0.000 1.170 100 F CB 0.485 39.468 39.000 -0.029 0.000 1.113 100 F HN 0.390 nan 8.300 nan 0.000 0.521 101 K N 4.009 124.452 120.400 0.071 0.000 2.511 101 K HA -0.104 4.215 4.320 -0.002 0.000 0.280 101 K C 0.082 176.708 176.600 0.043 0.000 1.008 101 K CA 0.338 56.643 56.287 0.031 0.000 1.050 101 K CB 0.180 32.693 32.500 0.022 0.000 0.889 101 K HN 0.723 nan 8.250 nan 0.000 0.484 102 D N 1.704 122.108 120.400 0.006 0.000 2.945 102 D HA -0.204 4.435 4.640 -0.002 0.000 0.225 102 D C -0.513 175.781 176.300 -0.011 0.000 1.158 102 D CA 1.482 55.480 54.000 -0.003 0.000 0.805 102 D CB -0.588 40.217 40.800 0.009 0.000 1.098 102 D HN 0.726 nan 8.370 nan 0.000 0.426 103 D N -2.231 118.149 120.400 -0.032 0.000 3.057 103 D HA 0.559 5.198 4.640 -0.002 0.000 0.328 103 D C 0.690 176.815 176.300 -0.291 0.000 1.317 103 D CA 0.234 54.172 54.000 -0.102 0.000 0.973 103 D CB 0.527 41.325 40.800 -0.004 0.000 1.424 103 D HN 0.005 nan 8.370 nan 0.000 0.569 104 G N -0.778 107.546 108.800 -0.794 0.000 2.553 104 G HA2 0.484 4.443 3.960 -0.002 0.000 0.278 104 G HA3 0.484 4.443 3.960 -0.002 0.000 0.278 104 G C -0.477 173.931 174.900 -0.820 0.000 1.349 104 G CA -0.245 44.090 45.100 -1.274 0.000 1.037 104 G HN 0.665 nan 8.290 nan 0.000 0.508 105 N N -2.858 115.536 118.700 -0.510 0.000 2.242 105 N HA 0.464 5.203 4.740 -0.002 0.000 0.292 105 N C -1.819 173.954 175.510 0.438 0.000 1.125 105 N CA -0.846 52.231 53.050 0.044 0.000 0.783 105 N CB 1.630 40.114 38.487 -0.004 0.000 1.558 105 N HN 0.315 nan 8.380 nan 0.000 0.472 106 Y N 0.220 120.741 120.300 0.369 0.000 2.342 106 Y HA 0.478 5.027 4.550 -0.001 0.000 0.334 106 Y C 0.096 176.073 175.900 0.129 0.000 1.067 106 Y CA -1.037 57.236 58.100 0.288 0.000 1.128 106 Y CB 1.445 40.091 38.460 0.310 0.000 1.200 106 Y HN 0.395 nan 8.280 nan 0.000 0.464 107 K N 2.077 122.635 120.400 0.263 0.000 2.323 107 K HA 0.553 4.872 4.320 -0.002 0.000 0.259 107 K C -0.549 176.120 176.600 0.116 0.000 0.947 107 K CA -0.665 55.710 56.287 0.148 0.000 0.819 107 K CB 1.725 34.290 32.500 0.108 0.000 1.109 107 K HN 0.759 nan 8.250 nan 0.000 0.429 108 T N 0.008 114.623 114.554 0.101 0.000 2.876 108 T HA 0.512 4.861 4.350 -0.002 0.000 0.289 108 T C -0.608 174.138 174.700 0.077 0.000 1.014 108 T CA -1.026 61.124 62.100 0.083 0.000 0.986 108 T CB 1.974 70.906 68.868 0.108 0.000 1.021 108 T HN 0.571 nan 8.240 nan 0.000 0.458 109 R N 1.229 121.769 120.500 0.066 0.000 2.532 109 R HA 0.724 5.063 4.340 -0.002 0.000 0.297 109 R C -1.524 174.820 176.300 0.074 0.000 0.984 109 R CA -0.614 55.528 56.100 0.070 0.000 0.884 109 R CB 1.542 31.875 30.300 0.055 0.000 1.182 109 R HN 1.019 nan 8.270 nan 0.000 0.442 110 A N 3.579 126.458 122.820 0.099 0.000 2.498 110 A HA 0.523 4.842 4.320 -0.002 0.000 0.298 110 A C -1.323 176.317 177.584 0.094 0.000 1.075 110 A CA -0.775 51.319 52.037 0.095 0.000 0.714 110 A CB 1.806 20.880 19.000 0.123 0.000 1.299 110 A HN 0.766 nan 8.150 nan 0.000 0.407 111 E N 0.743 120.974 120.200 0.050 0.000 2.165 111 E HA 0.512 4.861 4.350 -0.002 0.000 0.266 111 E C -1.399 175.164 176.600 -0.063 0.000 0.889 111 E CA -0.682 55.725 56.400 0.012 0.000 0.756 111 E CB 2.250 31.957 29.700 0.011 0.000 1.131 111 E HN 0.336 nan 8.360 nan 0.000 0.411 112 V N 4.446 124.236 119.914 -0.206 0.000 2.378 112 V HA 0.433 4.552 4.120 -0.002 0.000 0.288 112 V C -0.150 175.720 176.094 -0.373 0.000 1.016 112 V CA -0.562 61.531 62.300 -0.346 0.000 0.840 112 V CB 0.924 32.385 31.823 -0.604 0.000 0.994 112 V HN 0.681 nan 8.190 nan 0.000 0.431 113 K N 3.312 123.573 120.400 -0.231 0.000 2.578 113 K HA 0.602 4.921 4.320 -0.002 0.000 0.287 113 K C -1.559 174.950 176.600 -0.152 0.000 1.010 113 K CA -0.931 55.276 56.287 -0.135 0.000 0.889 113 K CB 1.551 34.025 32.500 -0.044 0.000 1.514 113 K HN 0.209 nan 8.250 nan 0.000 0.424 114 F N 1.452 121.369 119.950 -0.055 0.000 2.412 114 F HA 0.214 4.740 4.527 -0.002 0.000 0.348 114 F C 0.403 176.181 175.800 -0.037 0.000 1.102 114 F CA 0.032 58.001 58.000 -0.052 0.000 1.196 114 F CB 1.075 40.030 39.000 -0.075 0.000 1.144 114 F HN 0.302 nan 8.300 nan 0.000 0.541 115 E N 3.018 123.289 120.200 0.118 0.000 2.183 115 E HA 0.351 4.700 4.350 -0.002 0.000 0.250 115 E C 0.736 177.396 176.600 0.100 0.000 0.901 115 E CA 0.013 56.460 56.400 0.079 0.000 0.741 115 E CB 1.042 30.761 29.700 0.031 0.000 1.182 115 E HN 0.828 nan 8.360 nan 0.000 0.425 116 G N 4.625 113.480 108.800 0.092 0.000 2.591 116 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.298 116 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.298 116 G C 0.333 175.306 174.900 0.122 0.000 1.195 116 G CA 0.360 45.500 45.100 0.066 0.000 0.989 116 G HN 0.530 nan 8.290 nan 0.000 0.551 117 D N 1.499 121.963 120.400 0.107 0.000 2.342 117 D HA 0.277 4.916 4.640 -0.002 0.000 0.221 117 D C 0.628 177.090 176.300 0.270 0.000 1.101 117 D CA 0.817 54.907 54.000 0.151 0.000 0.837 117 D CB 0.275 41.101 40.800 0.044 0.000 0.938 117 D HN 0.302 nan 8.370 nan 0.000 0.508 118 T N 1.471 116.150 114.554 0.209 0.000 2.794 118 T HA 0.235 4.584 4.350 -0.002 0.000 0.280 118 T C -0.082 174.526 174.700 -0.154 0.000 0.987 118 T CA -0.619 61.513 62.100 0.053 0.000 0.993 118 T CB 2.144 71.022 68.868 0.017 0.000 0.939 118 T HN -0.068 nan 8.240 nan 0.000 0.449 119 L N 5.203 126.231 121.223 -0.324 0.000 2.281 119 L HA 0.524 4.863 4.340 -0.002 0.000 0.285 119 L C -0.909 175.838 176.870 -0.206 0.000 1.074 119 L CA -0.159 54.359 54.840 -0.536 0.000 0.817 119 L CB 0.579 42.399 42.059 -0.399 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 5.310 125.109 119.914 -0.193 0.000 2.495 120 V HA 0.376 4.495 4.120 -0.002 0.000 0.298 120 V C -0.140 175.915 176.094 -0.065 0.000 1.031 120 V CA -0.878 61.373 62.300 -0.082 0.000 0.871 120 V CB 1.958 33.747 31.823 -0.056 0.000 0.988 120 V HN 0.779 nan 8.190 nan 0.000 0.432 121 N N 4.175 122.873 118.700 -0.002 0.000 2.518 121 N HA 0.382 5.121 4.740 -0.002 0.000 0.254 121 N C -0.619 174.920 175.510 0.049 0.000 0.979 121 N CA -0.425 52.641 53.050 0.028 0.000 0.930 121 N CB 0.888 39.425 38.487 0.084 0.000 1.152 121 N HN 0.591 nan 8.380 nan 0.000 0.505 122 R N 3.368 123.887 120.500 0.031 0.000 2.295 122 R HA 0.550 4.889 4.340 -0.002 0.000 0.324 122 R C -0.592 175.732 176.300 0.041 0.000 0.968 122 R CA -0.618 55.503 56.100 0.035 0.000 0.837 122 R CB 1.107 31.419 30.300 0.019 0.000 1.133 122 R HN 0.515 nan 8.270 nan 0.000 0.450 123 I N 1.673 122.266 120.570 0.039 0.000 2.545 123 I HA 0.281 4.450 4.170 -0.002 0.000 0.292 123 I C -0.414 175.701 176.117 -0.003 0.000 1.040 123 I CA -0.650 60.670 61.300 0.034 0.000 1.068 123 I CB 2.447 40.477 38.000 0.051 0.000 1.251 123 I HN 0.391 nan 8.210 nan 0.000 0.424 124 E N 5.722 125.917 120.200 -0.007 0.000 2.171 124 E HA 0.636 4.985 4.350 -0.002 0.000 0.271 124 E C -1.263 175.310 176.600 -0.045 0.000 0.916 124 E CA -0.726 55.648 56.400 -0.043 0.000 0.774 124 E CB 2.842 32.525 29.700 -0.028 0.000 1.128 124 E HN 0.396 nan 8.360 nan 0.000 0.403 125 L N 2.940 124.099 121.223 -0.106 0.000 2.362 125 L HA 0.575 4.914 4.340 -0.002 0.000 0.275 125 L C -1.356 175.444 176.870 -0.118 0.000 0.998 125 L CA -0.817 53.956 54.840 -0.112 0.000 0.820 125 L CB 1.132 43.081 42.059 -0.184 0.000 1.270 125 L HN 0.275 nan 8.230 nan 0.000 0.415 126 K N 3.215 123.599 120.400 -0.027 0.000 2.463 126 K HA 0.738 5.057 4.320 -0.002 0.000 0.255 126 K C -0.797 175.895 176.600 0.153 0.000 0.942 126 K CA -0.334 55.971 56.287 0.030 0.000 0.814 126 K CB 2.013 34.540 32.500 0.046 0.000 1.122 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.466 113.397 108.800 0.219 0.000 2.461 127 G HA2 0.695 4.654 3.960 -0.002 0.000 0.323 127 G HA3 0.695 4.654 3.960 -0.002 0.000 0.323 127 G C -0.850 174.326 174.900 0.460 0.000 1.229 127 G CA -0.803 44.619 45.100 0.536 0.000 0.941 127 G HN 0.709 nan 8.290 nan 0.000 0.477 128 I N -1.362 119.460 120.570 0.420 0.000 2.969 128 I HA 0.662 4.831 4.170 -0.002 0.000 0.307 128 I C -0.538 175.605 176.117 0.044 0.000 1.149 128 I CA -0.997 60.438 61.300 0.226 0.000 1.008 128 I CB 2.672 40.740 38.000 0.114 0.000 1.232 128 I HN 0.453 nan 8.210 nan 0.000 0.435 129 D N 1.839 122.261 120.400 0.038 0.000 2.907 129 D HA -0.188 4.451 4.640 -0.002 0.000 0.226 129 D C -0.682 175.506 176.300 -0.186 0.000 1.141 129 D CA 1.047 55.006 54.000 -0.069 0.000 0.779 129 D CB -1.069 39.666 40.800 -0.108 0.000 1.095 129 D HN 0.438 nan 8.370 nan 0.000 0.430 130 F N 0.922 120.887 119.950 0.025 0.000 2.429 130 F HA 0.194 4.720 4.527 -0.001 0.000 0.348 130 F C 1.659 177.453 175.800 -0.009 0.000 1.109 130 F CA -0.073 57.921 58.000 -0.011 0.000 1.232 130 F CB 0.686 39.668 39.000 -0.029 0.000 1.157 130 F HN -0.394 nan 8.300 nan 0.000 0.564 131 K N 2.694 123.172 120.400 0.130 0.000 2.322 131 K HA 0.046 4.365 4.320 -0.002 0.000 0.283 131 K C 0.842 177.490 176.600 0.081 0.000 1.042 131 K CA -0.115 56.217 56.287 0.076 0.000 0.958 131 K CB 0.792 33.315 32.500 0.039 0.000 0.984 131 K HN 0.686 nan 8.250 nan 0.000 0.473 132 E N 1.201 121.440 120.200 0.065 0.000 2.160 132 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 132 E C 0.241 176.860 176.600 0.032 0.000 0.991 132 E CA 1.248 57.682 56.400 0.057 0.000 0.810 132 E CB 0.121 29.854 29.700 0.053 0.000 0.742 132 E HN 0.442 nan 8.360 nan 0.000 0.466 133 D N -0.399 120.016 120.400 0.025 0.000 2.788 133 D HA 0.171 4.810 4.640 -0.002 0.000 0.289 133 D C -0.063 176.242 176.300 0.008 0.000 1.340 133 D CA -0.099 53.909 54.000 0.013 0.000 0.831 133 D CB 0.285 41.094 40.800 0.015 0.000 1.103 133 D HN 0.106 nan 8.370 nan 0.000 0.476 134 G N -0.359 108.448 108.800 0.010 0.000 2.553 134 G HA2 -0.035 3.925 3.960 -0.002 0.000 0.278 134 G HA3 -0.035 3.925 3.960 -0.002 0.000 0.278 134 G C 1.124 176.009 174.900 -0.026 0.000 1.349 134 G CA -0.400 44.704 45.100 0.007 0.000 1.037 134 G HN 0.133 nan 8.290 nan 0.000 0.508 135 N N -0.884 117.799 118.700 -0.028 0.000 2.381 135 N HA -0.076 4.663 4.740 -0.002 0.000 0.182 135 N C 2.029 177.443 175.510 -0.159 0.000 1.025 135 N CA 0.644 53.660 53.050 -0.057 0.000 0.888 135 N CB -0.008 38.469 38.487 -0.016 0.000 0.965 135 N HN 0.347 nan 8.380 nan 0.000 0.438 136 I N 0.618 121.056 120.570 -0.221 0.000 2.368 136 I HA -0.064 4.105 4.170 -0.002 0.000 0.238 136 I C 2.105 177.916 176.117 -0.510 0.000 1.076 136 I CA 0.656 61.698 61.300 -0.431 0.000 1.397 136 I CB -0.402 37.231 38.000 -0.611 0.000 1.141 136 I HN -0.048 nan 8.210 nan 0.000 0.430 137 L N 0.223 121.238 121.223 -0.346 0.000 2.376 137 L HA 0.011 4.350 4.340 -0.002 0.000 0.219 137 L C 2.158 178.911 176.870 -0.195 0.000 1.133 137 L CA 0.923 55.575 54.840 -0.313 0.000 0.816 137 L CB -0.829 41.154 42.059 -0.128 0.000 0.933 137 L HN 0.389 nan 8.230 nan 0.000 0.449 138 G N -2.639 106.080 108.800 -0.134 0.000 2.985 138 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.209 138 G C 0.351 175.270 174.900 0.032 0.000 1.165 138 G CA -0.264 44.823 45.100 -0.022 0.000 0.776 138 G HN 0.540 nan 8.290 nan 0.000 0.541 139 H N -0.293 118.715 119.070 -0.103 0.000 2.672 139 H HA -0.112 4.443 4.556 -0.002 0.000 0.325 139 H C 0.597 175.897 175.328 -0.047 0.000 1.158 139 H CA 1.266 57.260 56.048 -0.090 0.000 1.134 139 H CB -1.119 28.586 29.762 -0.095 0.000 1.553 139 H HN 0.491 nan 8.280 nan 0.000 0.419 140 K N 0.642 121.047 120.400 0.009 0.000 2.387 140 K HA 0.280 4.599 4.320 -0.002 0.000 0.203 140 K C 0.728 177.348 176.600 0.034 0.000 1.030 140 K CA -0.061 56.242 56.287 0.027 0.000 1.099 140 K CB 1.143 33.651 32.500 0.013 0.000 0.863 140 K HN 0.159 nan 8.250 nan 0.000 0.529 141 L N 2.168 123.407 121.223 0.026 0.000 2.292 141 L HA 0.216 4.555 4.340 -0.002 0.000 0.284 141 L C 0.362 177.295 176.870 0.105 0.000 1.065 141 L CA -0.498 54.370 54.840 0.048 0.000 0.806 141 L CB 0.918 42.968 42.059 -0.015 0.000 1.175 141 L HN 0.093 nan 8.230 nan 0.000 0.431 142 E N 1.231 121.500 120.200 0.116 0.000 2.404 142 E HA -0.048 4.301 4.350 -0.002 0.000 0.261 142 E C -0.935 175.791 176.600 0.211 0.000 1.074 142 E CA -0.183 56.306 56.400 0.147 0.000 0.917 142 E CB 0.701 30.471 29.700 0.116 0.000 0.965 142 E HN 0.345 nan 8.360 nan 0.000 0.433 143 Y N 4.352 124.711 120.300 0.097 0.000 2.667 143 Y HA 0.074 4.623 4.550 -0.002 0.000 0.340 143 Y C -0.724 175.248 175.900 0.120 0.000 1.303 143 Y CA -0.213 57.955 58.100 0.113 0.000 1.769 143 Y CB -0.883 37.623 38.460 0.077 0.000 1.804 143 Y HN 0.497 nan 8.280 nan 0.000 0.451 144 N N 0.667 119.381 118.700 0.023 0.000 3.277 144 N HA 0.390 5.129 4.740 -0.002 0.000 0.278 144 N C -2.348 173.263 175.510 0.169 0.000 1.544 144 N CA -1.040 52.032 53.050 0.036 0.000 0.869 144 N CB 1.302 39.829 38.487 0.067 0.000 1.584 144 N HN 0.095 nan 8.380 nan 0.000 0.564 145 Y N -0.673 119.635 120.300 0.014 0.000 2.424 145 Y HA 0.425 4.975 4.550 -0.001 0.000 0.323 145 Y C -1.292 174.625 175.900 0.027 0.000 1.174 145 Y CA -0.746 57.394 58.100 0.067 0.000 1.060 145 Y CB 1.577 40.074 38.460 0.061 0.000 1.314 145 Y HN 0.589 nan 8.280 nan 0.000 0.439 146 N N 1.496 120.110 118.700 -0.143 0.000 2.413 146 N HA 0.359 5.098 4.740 -0.002 0.000 0.266 146 N C -0.921 174.394 175.510 -0.326 0.000 1.238 146 N CA -0.273 52.630 53.050 -0.245 0.000 0.972 146 N CB 1.361 39.606 38.487 -0.403 0.000 1.210 146 N HN 0.479 nan 8.380 nan 0.000 0.547 147 S N -0.200 115.259 115.700 -0.402 0.000 2.525 147 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 147 S C -0.660 173.603 174.600 -0.562 0.000 1.234 147 S CA -0.467 57.546 58.200 -0.311 0.000 1.058 147 S CB 0.409 63.528 63.200 -0.135 0.000 0.983 147 S HN 0.447 nan 8.310 nan 0.000 0.495 148 H N 0.614 119.651 119.070 -0.055 0.000 2.949 148 H HA 0.518 5.073 4.556 -0.002 0.000 0.356 148 H C -0.774 174.443 175.328 -0.186 0.000 1.212 148 H CA -1.048 54.935 56.048 -0.108 0.000 1.136 148 H CB 1.045 30.744 29.762 -0.106 0.000 1.869 148 H HN 0.385 nan 8.280 nan 0.000 0.556 149 N N 0.667 119.295 118.700 -0.119 0.000 2.417 149 N HA 0.258 4.997 4.740 -0.002 0.000 0.274 149 N C -1.167 173.995 175.510 -0.580 0.000 0.987 149 N CA -0.504 52.301 53.050 -0.408 0.000 0.912 149 N CB 2.293 40.317 38.487 -0.772 0.000 1.177 149 N HN 0.187 nan 8.380 nan 0.000 0.490 150 V N 3.759 123.323 119.914 -0.583 0.000 2.348 150 V HA 0.227 4.346 4.120 -0.002 0.000 0.270 150 V C -0.638 175.233 176.094 -0.371 0.000 1.037 150 V CA -0.544 61.401 62.300 -0.592 0.000 0.872 150 V CB -0.613 30.758 31.823 -0.753 0.000 1.002 150 V HN 0.453 nan 8.190 nan 0.000 0.464 151 Y N 5.358 125.683 120.300 0.041 0.000 2.404 151 Y HA 0.514 5.063 4.550 -0.001 0.000 0.344 151 Y C 0.424 176.327 175.900 0.005 0.000 0.995 151 Y CA -0.373 57.751 58.100 0.040 0.000 1.201 151 Y CB 0.644 39.135 38.460 0.051 0.000 1.151 151 Y HN 0.448 nan 8.280 nan 0.000 0.517 152 I N 2.741 123.303 120.570 -0.014 0.000 2.412 152 I HA 0.425 4.594 4.170 -0.002 0.000 0.296 152 I C 0.162 176.253 176.117 -0.042 0.000 0.987 152 I CA -0.439 60.804 61.300 -0.096 0.000 1.180 152 I CB 1.993 39.805 38.000 -0.314 0.000 1.340 152 I HN 0.518 nan 8.210 nan 0.000 0.455 153 T N 4.079 118.629 114.554 -0.008 0.000 2.903 153 T HA 0.698 5.047 4.350 -0.002 0.000 0.299 153 T C -0.670 174.015 174.700 -0.025 0.000 1.093 153 T CA -0.454 61.656 62.100 0.017 0.000 1.002 153 T CB 1.528 70.420 68.868 0.040 0.000 1.127 153 T HN 0.656 nan 8.240 nan 0.000 0.488 154 A N 2.150 124.966 122.820 -0.006 0.000 2.371 154 A HA 0.509 4.828 4.320 -0.002 0.000 0.257 154 A C -0.086 177.469 177.584 -0.048 0.000 1.089 154 A CA -0.198 51.813 52.037 -0.044 0.000 0.794 154 A CB 0.198 19.198 19.000 0.001 0.000 1.029 154 A HN 0.741 nan 8.150 nan 0.000 0.488 155 D N 1.335 121.683 120.400 -0.087 0.000 2.434 155 D HA 0.250 4.889 4.640 -0.002 0.000 0.275 155 D C 0.707 176.979 176.300 -0.046 0.000 1.172 155 D CA -0.291 53.673 54.000 -0.059 0.000 0.916 155 D CB 0.399 41.150 40.800 -0.082 0.000 1.041 155 D HN 0.523 nan 8.370 nan 0.000 0.501 156 K N 1.237 121.625 120.400 -0.019 0.000 2.148 156 K HA -0.164 4.155 4.320 -0.002 0.000 0.204 156 K C 1.996 178.596 176.600 -0.001 0.000 1.050 156 K CA 0.815 57.098 56.287 -0.006 0.000 0.942 156 K CB 0.162 32.665 32.500 0.005 0.000 0.724 156 K HN 0.490 nan 8.250 nan 0.000 0.446 157 Q N 1.557 121.357 119.800 -0.000 0.000 2.135 157 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 157 Q C 1.084 177.087 176.000 0.006 0.000 0.981 157 Q CA 1.478 57.284 55.803 0.005 0.000 0.856 157 Q CB -0.007 28.736 28.738 0.008 0.000 0.902 157 Q HN 0.121 nan 8.270 nan 0.000 0.425 158 K N 0.330 120.728 120.400 -0.004 0.000 2.372 158 K HA 0.057 4.376 4.320 -0.002 0.000 0.200 158 K C -0.025 176.578 176.600 0.005 0.000 1.022 158 K CA 0.179 56.465 56.287 -0.001 0.000 1.125 158 K CB 0.191 32.683 32.500 -0.014 0.000 0.855 158 K HN 0.246 nan 8.250 nan 0.000 0.524 159 N N 0.879 119.583 118.700 0.006 0.000 2.721 159 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 159 N C -0.291 175.242 175.510 0.038 0.000 1.072 159 N CA 1.083 54.154 53.050 0.035 0.000 0.710 159 N CB -0.849 37.676 38.487 0.063 0.000 0.993 159 N HN 0.497 nan 8.380 nan 0.000 0.547 160 G N -1.200 107.532 108.800 -0.113 0.000 2.976 160 G HA2 0.736 4.695 3.960 -0.002 0.000 0.276 160 G HA3 0.736 4.695 3.960 -0.002 0.000 0.276 160 G C -0.558 173.995 174.900 -0.578 0.000 1.207 160 G CA -0.271 44.569 45.100 -0.433 0.000 0.803 160 G HN 0.580 nan 8.290 nan 0.000 0.572 161 I N -2.849 117.261 120.570 -0.766 0.000 3.145 161 I HA 0.819 4.988 4.170 -0.002 0.000 0.313 161 I C -1.204 174.715 176.117 -0.330 0.000 1.122 161 I CA -1.236 59.747 61.300 -0.529 0.000 0.987 161 I CB 2.582 40.174 38.000 -0.680 0.000 1.236 161 I HN 0.305 nan 8.210 nan 0.000 0.453 162 K N 1.862 122.146 120.400 -0.193 0.000 2.328 162 K HA 0.905 5.224 4.320 -0.002 0.000 0.246 162 K C -1.153 175.420 176.600 -0.044 0.000 0.955 162 K CA -0.903 55.306 56.287 -0.130 0.000 0.817 162 K CB 2.424 34.910 32.500 -0.023 0.000 1.208 162 K HN 0.854 nan 8.250 nan 0.000 0.432 163 A N 1.771 124.587 122.820 -0.006 0.000 2.556 163 A HA 0.635 4.954 4.320 -0.002 0.000 0.294 163 A C -1.491 176.242 177.584 0.250 0.000 1.091 163 A CA -0.856 51.278 52.037 0.162 0.000 0.704 163 A CB 1.383 20.528 19.000 0.242 0.000 1.300 163 A HN 0.727 nan 8.150 nan 0.000 0.406 164 N N 0.118 119.043 118.700 0.376 0.000 2.287 164 N HA 0.766 5.505 4.740 -0.002 0.000 0.289 164 N C -1.693 174.125 175.510 0.513 0.000 1.066 164 N CA -0.002 53.252 53.050 0.340 0.000 0.841 164 N CB 2.429 41.069 38.487 0.255 0.000 1.599 164 N HN 0.724 nan 8.380 nan 0.000 0.476 165 F N -1.206 118.831 119.950 0.145 0.000 2.770 165 F HA 0.496 5.022 4.527 -0.002 0.000 0.313 165 F C -1.553 174.256 175.800 0.015 0.000 1.154 165 F CA -1.109 56.946 58.000 0.092 0.000 0.923 165 F CB 1.152 40.142 39.000 -0.017 0.000 1.301 165 F HN 0.023 nan 8.300 nan 0.000 0.449 166 K N 2.694 123.174 120.400 0.133 0.000 2.425 166 K HA 0.541 4.860 4.320 -0.002 0.000 0.259 166 K C -1.178 175.355 176.600 -0.112 0.000 0.978 166 K CA -0.719 55.557 56.287 -0.019 0.000 0.883 166 K CB 1.772 34.285 32.500 0.022 0.000 1.110 166 K HN 0.435 nan 8.250 nan 0.000 0.436 167 I N 3.058 123.439 120.570 -0.315 0.000 2.474 167 I HA 0.198 4.367 4.170 -0.002 0.000 0.287 167 I C 0.256 176.168 176.117 -0.341 0.000 1.048 167 I CA -0.580 60.351 61.300 -0.615 0.000 1.383 167 I CB 0.928 38.503 38.000 -0.708 0.000 1.412 167 I HN 0.383 nan 8.210 nan 0.000 0.531 168 R N 5.060 125.493 120.500 -0.111 0.000 2.239 168 R HA 0.335 4.674 4.340 -0.002 0.000 0.332 168 R C -0.554 175.649 176.300 -0.162 0.000 0.988 168 R CA -0.446 55.617 56.100 -0.060 0.000 0.859 168 R CB 0.341 30.668 30.300 0.044 0.000 1.148 168 R HN 0.363 nan 8.270 nan 0.000 0.482 169 H N 1.842 120.916 119.070 0.006 0.000 2.552 169 H HA 0.222 4.777 4.556 -0.002 0.000 0.311 169 H C -0.211 175.128 175.328 0.018 0.000 1.071 169 H CA -0.560 55.486 56.048 -0.004 0.000 1.307 169 H CB 0.982 30.786 29.762 0.071 0.000 1.416 169 H HN 0.526 nan 8.280 nan 0.000 0.464 170 N N 3.482 122.255 118.700 0.122 0.000 2.483 170 N HA 0.099 4.838 4.740 -0.002 0.000 0.264 170 N C 0.053 175.621 175.510 0.096 0.000 1.197 170 N CA -0.076 53.027 53.050 0.087 0.000 0.927 170 N CB 1.103 39.628 38.487 0.064 0.000 1.065 170 N HN 0.387 nan 8.380 nan 0.000 0.461 171 I N 1.354 121.970 120.570 0.076 0.000 2.488 171 I HA 0.012 4.181 4.170 -0.002 0.000 0.299 171 I C 1.832 177.981 176.117 0.054 0.000 0.984 171 I CA -0.480 60.858 61.300 0.063 0.000 1.250 171 I CB 1.391 39.424 38.000 0.055 0.000 1.389 171 I HN 0.683 nan 8.210 nan 0.000 0.488 172 E N 2.811 123.042 120.200 0.051 0.000 2.331 172 E HA -0.247 4.102 4.350 -0.002 0.000 0.199 172 E C 0.420 177.043 176.600 0.037 0.000 1.008 172 E CA 1.255 57.684 56.400 0.047 0.000 0.843 172 E CB -0.214 29.513 29.700 0.046 0.000 0.761 172 E HN 0.769 nan 8.360 nan 0.000 0.507 173 D N -0.436 119.984 120.400 0.033 0.000 2.342 173 D HA 0.115 4.754 4.640 -0.002 0.000 0.221 173 D C 1.272 177.587 176.300 0.026 0.000 1.101 173 D CA 0.354 54.370 54.000 0.027 0.000 0.837 173 D CB 0.441 41.255 40.800 0.024 0.000 0.938 173 D HN 0.313 nan 8.370 nan 0.000 0.508 174 G N -0.497 108.321 108.800 0.029 0.000 2.195 174 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 174 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 174 G C 0.449 175.365 174.900 0.026 0.000 0.984 174 G CA 0.357 45.473 45.100 0.026 0.000 0.633 174 G HN 0.601 nan 8.290 nan 0.000 0.525 175 S N -1.382 114.336 115.700 0.030 0.000 2.632 175 S HA 0.741 5.210 4.470 -0.002 0.000 0.267 175 S C 0.275 174.900 174.600 0.041 0.000 1.193 175 S CA 0.306 58.524 58.200 0.031 0.000 1.003 175 S CB 1.360 64.578 63.200 0.031 0.000 1.073 175 S HN 0.942 nan 8.310 nan 0.000 0.553 176 V N 2.141 122.081 119.914 0.044 0.000 2.709 176 V HA 0.443 4.562 4.120 -0.002 0.000 0.308 176 V C -0.866 175.274 176.094 0.076 0.000 1.062 176 V CA -0.723 61.612 62.300 0.058 0.000 0.901 176 V CB 1.702 33.547 31.823 0.038 0.000 1.003 176 V HN 0.828 nan 8.190 nan 0.000 0.425 177 Q N 3.931 123.804 119.800 0.121 0.000 2.368 177 Q HA 0.541 4.880 4.340 -0.002 0.000 0.256 177 Q C -1.151 174.951 176.000 0.170 0.000 0.980 177 Q CA -0.018 55.885 55.803 0.167 0.000 0.887 177 Q CB 1.078 29.953 28.738 0.228 0.000 1.221 177 Q HN 0.711 nan 8.270 nan 0.000 0.458 178 L N 2.706 123.989 121.223 0.100 0.000 2.397 178 L HA 0.618 4.957 4.340 -0.002 0.000 0.271 178 L C -0.179 176.695 176.870 0.006 0.000 1.148 178 L CA -0.586 54.271 54.840 0.028 0.000 0.825 178 L CB 1.058 43.115 42.059 -0.003 0.000 1.117 178 L HN 0.790 nan 8.230 nan 0.000 0.456 179 A N 2.550 125.301 122.820 -0.115 0.000 2.545 179 A HA 0.304 4.623 4.320 -0.002 0.000 0.300 179 A C -0.756 176.707 177.584 -0.202 0.000 1.252 179 A CA -0.622 51.211 52.037 -0.340 0.000 0.753 179 A CB 0.624 19.352 19.000 -0.454 0.000 1.144 179 A HN 0.746 nan 8.150 nan 0.000 0.457 180 D N 1.331 121.594 120.400 -0.228 0.000 2.383 180 D HA 0.339 4.978 4.640 -0.002 0.000 0.252 180 D C -0.329 175.833 176.300 -0.231 0.000 1.166 180 D CA 0.633 54.536 54.000 -0.162 0.000 0.879 180 D CB 0.321 41.036 40.800 -0.141 0.000 1.164 180 D HN 0.571 nan 8.370 nan 0.000 0.462 181 H N 2.606 121.389 119.070 -0.477 0.000 2.481 181 H HA 0.317 4.872 4.556 -0.002 0.000 0.333 181 H C -1.215 173.916 175.328 -0.327 0.000 1.066 181 H CA -0.571 55.123 56.048 -0.590 0.000 1.209 181 H CB 0.769 29.676 29.762 -1.426 0.000 1.445 181 H HN 0.373 nan 8.280 nan 0.000 0.488 182 Y N 2.654 122.839 120.300 -0.192 0.000 2.341 182 Y HA 0.385 4.934 4.550 -0.001 0.000 0.338 182 Y C -0.858 175.031 175.900 -0.018 0.000 0.965 182 Y CA -0.769 57.282 58.100 -0.081 0.000 1.108 182 Y CB 1.355 39.776 38.460 -0.066 0.000 1.180 182 Y HN 0.648 nan 8.280 nan 0.000 0.458 183 Q N 5.135 124.596 119.800 -0.565 0.000 2.372 183 Q HA 0.442 4.781 4.340 -0.002 0.000 0.273 183 Q C -1.902 173.806 176.000 -0.487 0.000 1.078 183 Q CA -0.845 54.756 55.803 -0.337 0.000 0.806 183 Q CB 2.031 30.788 28.738 0.031 0.000 1.332 183 Q HN 0.736 nan 8.270 nan 0.000 0.435 184 Q N 2.477 122.099 119.800 -0.297 0.000 2.347 184 Q HA 0.456 4.795 4.340 -0.002 0.000 0.271 184 Q C -1.743 174.192 176.000 -0.109 0.000 1.064 184 Q CA -0.628 55.039 55.803 -0.227 0.000 0.800 184 Q CB 2.037 30.665 28.738 -0.184 0.000 1.304 184 Q HN 0.733 nan 8.270 nan 0.000 0.438 185 N N 0.820 119.417 118.700 -0.172 0.000 2.258 185 N HA 0.509 5.248 4.740 -0.002 0.000 0.299 185 N C -1.340 174.088 175.510 -0.137 0.000 1.047 185 N CA -0.354 52.626 53.050 -0.117 0.000 0.814 185 N CB 2.323 40.655 38.487 -0.257 0.000 1.413 185 N HN 0.388 nan 8.380 nan 0.000 0.478 186 T N 0.766 115.384 114.554 0.106 0.000 2.912 186 T HA 0.572 4.921 4.350 -0.002 0.000 0.299 186 T C -2.973 171.920 174.700 0.322 0.000 1.052 186 T CA -2.188 60.007 62.100 0.157 0.000 0.996 186 T CB 1.200 70.120 68.868 0.087 0.000 1.070 186 T HN 0.165 nan 8.240 nan 0.000 0.465 187 P HA 0.310 nan 4.420 nan 0.000 0.271 187 P C 0.732 178.136 177.300 0.173 0.000 1.218 187 P CA -0.191 63.072 63.100 0.271 0.000 0.780 187 P CB 0.796 32.610 31.700 0.190 0.000 0.901 188 I N 0.375 121.031 120.570 0.143 0.000 2.480 188 I HA 0.027 4.196 4.170 -0.002 0.000 0.251 188 I C 1.668 177.825 176.117 0.067 0.000 1.124 188 I CA 0.845 62.201 61.300 0.094 0.000 1.444 188 I CB -0.512 37.532 38.000 0.075 0.000 1.098 188 I HN 0.420 nan 8.210 nan 0.000 0.428 189 G N 0.063 108.898 108.800 0.058 0.000 2.588 189 G HA2 0.096 4.055 3.960 -0.002 0.000 0.281 189 G HA3 0.096 4.055 3.960 -0.002 0.000 0.281 189 G C -0.050 174.874 174.900 0.039 0.000 1.236 189 G CA -0.243 44.880 45.100 0.039 0.000 0.969 189 G HN 0.143 nan 8.290 nan 0.000 0.504 190 D N -0.511 119.905 120.400 0.027 0.000 2.395 190 D HA 0.133 4.772 4.640 -0.002 0.000 0.213 190 D C 1.363 177.673 176.300 0.016 0.000 1.110 190 D CA 0.059 54.074 54.000 0.024 0.000 0.835 190 D CB 0.750 41.562 40.800 0.019 0.000 0.965 190 D HN 0.391 nan 8.370 nan 0.000 0.505 191 G N 2.259 111.065 108.800 0.010 0.000 2.599 191 G HA2 0.367 4.326 3.960 -0.002 0.000 0.264 191 G HA3 0.367 4.326 3.960 -0.002 0.000 0.264 191 G C -2.196 172.704 174.900 0.000 0.000 1.200 191 G CA -0.692 44.408 45.100 -0.000 0.000 0.896 191 G HN -0.083 nan 8.290 nan 0.000 0.536 192 P HA 0.344 nan 4.420 nan 0.000 0.274 192 P C -0.138 177.149 177.300 -0.022 0.000 1.231 192 P CA -0.263 62.834 63.100 -0.005 0.000 0.790 192 P CB 1.414 33.107 31.700 -0.011 0.000 0.951 193 V N -0.469 119.440 119.914 -0.007 0.000 3.113 193 V HA 0.551 4.670 4.120 -0.002 0.000 0.316 193 V C -0.281 175.811 176.094 -0.004 0.000 1.125 193 V CA -1.313 60.965 62.300 -0.036 0.000 1.026 193 V CB 1.492 33.316 31.823 0.002 0.000 1.080 193 V HN 0.270 nan 8.190 nan 0.000 0.444 194 L N 2.299 123.504 121.223 -0.029 0.000 2.290 194 L HA 0.492 4.831 4.340 -0.002 0.000 0.284 194 L C -0.564 176.360 176.870 0.090 0.000 1.078 194 L CA -0.279 54.552 54.840 -0.014 0.000 0.815 194 L CB 1.029 43.029 42.059 -0.098 0.000 1.162 194 L HN 0.493 nan 8.230 nan 0.000 0.435 195 L N 6.130 127.389 121.223 0.061 0.000 2.276 195 L HA 0.451 4.790 4.340 -0.002 0.000 0.286 195 L C -2.003 174.924 176.870 0.094 0.000 1.024 195 L CA -1.732 53.148 54.840 0.067 0.000 0.826 195 L CB 1.162 43.246 42.059 0.042 0.000 1.211 195 L HN 0.402 nan 8.230 nan 0.000 0.422 196 P HA 0.224 nan 4.420 nan 0.000 0.281 196 P C -0.947 176.514 177.300 0.268 0.000 1.249 196 P CA -0.634 62.648 63.100 0.304 0.000 0.810 196 P CB 1.219 33.131 31.700 0.352 0.000 1.008 197 D N 0.844 121.425 120.400 0.302 0.000 2.362 197 D HA 0.049 4.688 4.640 -0.002 0.000 0.238 197 D C 0.348 176.731 176.300 0.140 0.000 1.212 197 D CA 0.372 54.434 54.000 0.104 0.000 0.902 197 D CB 0.019 40.805 40.800 -0.023 0.000 1.180 197 D HN 0.255 nan 8.370 nan 0.000 0.445 198 N N 1.858 120.627 118.700 0.114 0.000 2.412 198 N HA 0.032 4.771 4.740 -0.002 0.000 0.258 198 N C 0.205 175.835 175.510 0.200 0.000 1.236 198 N CA 0.545 53.678 53.050 0.139 0.000 0.882 198 N CB 0.171 38.720 38.487 0.104 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.465 199 H N -0.640 118.479 119.070 0.080 0.000 2.883 199 H HA 0.415 4.970 4.556 -0.002 0.000 0.277 199 H C -1.299 174.126 175.328 0.163 0.000 1.451 199 H CA -0.857 55.227 56.048 0.059 0.000 1.157 199 H CB 0.708 30.414 29.762 -0.094 0.000 1.851 199 H HN 0.515 nan 8.280 nan 0.000 0.566 200 Y N -0.505 119.756 120.300 -0.065 0.000 2.615 200 Y HA 0.682 5.231 4.550 -0.002 0.000 0.341 200 Y C -1.615 174.165 175.900 -0.201 0.000 1.089 200 Y CA -1.492 56.440 58.100 -0.281 0.000 1.049 200 Y CB 1.525 39.703 38.460 -0.471 0.000 1.296 200 Y HN 0.484 nan 8.280 nan 0.000 0.470 201 L N 2.693 123.824 121.223 -0.155 0.000 2.282 201 L HA 0.489 4.828 4.340 -0.002 0.000 0.288 201 L C 0.074 176.871 176.870 -0.122 0.000 1.033 201 L CA -0.882 53.839 54.840 -0.198 0.000 0.807 201 L CB 1.805 43.726 42.059 -0.230 0.000 1.209 201 L HN 0.798 nan 8.230 nan 0.000 0.423 202 S N 2.217 117.876 115.700 -0.068 0.000 2.465 202 S HA 0.473 4.942 4.470 -0.002 0.000 0.279 202 S C -0.008 174.554 174.600 -0.063 0.000 1.201 202 S CA -0.551 57.647 58.200 -0.002 0.000 1.053 202 S CB 0.428 63.669 63.200 0.068 0.000 0.953 202 S HN 0.685 nan 8.310 nan 0.000 0.488 203 T N 2.906 117.407 114.554 -0.088 0.000 2.885 203 T HA 0.665 5.014 4.350 -0.002 0.000 0.285 203 T C -0.877 173.862 174.700 0.065 0.000 1.019 203 T CA -0.856 61.209 62.100 -0.058 0.000 1.010 203 T CB 1.419 70.156 68.868 -0.218 0.000 1.022 203 T HN 0.668 nan 8.240 nan 0.000 0.466 204 Q N 0.998 120.893 119.800 0.158 0.000 2.359 204 Q HA 0.669 5.008 4.340 -0.002 0.000 0.274 204 Q C -1.396 174.707 176.000 0.172 0.000 1.074 204 Q CA -1.001 54.901 55.803 0.165 0.000 0.810 204 Q CB 2.803 31.640 28.738 0.165 0.000 1.342 204 Q HN 0.772 nan 8.270 nan 0.000 0.427 205 S N 0.707 116.494 115.700 0.146 0.000 2.547 205 S HA 0.808 5.277 4.470 -0.002 0.000 0.281 205 S C -1.451 173.180 174.600 0.051 0.000 1.118 205 S CA -0.777 57.449 58.200 0.042 0.000 0.947 205 S CB 1.832 64.973 63.200 -0.099 0.000 1.053 205 S HN 0.647 nan 8.310 nan 0.000 0.482 206 A N 3.293 126.110 122.820 -0.005 0.000 2.335 206 A HA 0.761 5.080 4.320 -0.002 0.000 0.304 206 A C -0.860 176.685 177.584 -0.064 0.000 1.118 206 A CA -0.631 51.403 52.037 -0.004 0.000 0.757 206 A CB 0.455 19.471 19.000 0.027 0.000 1.188 206 A HN 0.772 nan 8.150 nan 0.000 0.460 207 L N 2.569 123.723 121.223 -0.114 0.000 2.309 207 L HA 0.730 5.069 4.340 -0.002 0.000 0.282 207 L C 0.557 177.388 176.870 -0.064 0.000 1.036 207 L CA -0.359 54.346 54.840 -0.226 0.000 0.806 207 L CB 1.634 43.301 42.059 -0.653 0.000 1.220 207 L HN 0.897 nan 8.230 nan 0.000 0.429 208 S N 1.706 117.455 115.700 0.082 0.000 2.776 208 S HA 0.706 5.175 4.470 -0.002 0.000 0.292 208 S C -1.210 173.504 174.600 0.189 0.000 1.187 208 S CA -1.116 57.198 58.200 0.189 0.000 0.834 208 S CB 2.608 65.860 63.200 0.086 0.000 1.199 208 S HN 0.376 nan 8.310 nan 0.000 0.514 209 K N 0.870 121.338 120.400 0.115 0.000 2.385 209 K HA 0.508 4.827 4.320 -0.002 0.000 0.248 209 K C -1.681 175.045 176.600 0.210 0.000 0.955 209 K CA -0.544 55.805 56.287 0.103 0.000 0.816 209 K CB 1.750 34.236 32.500 -0.024 0.000 1.250 209 K HN 0.800 nan 8.250 nan 0.000 0.434 210 D N 3.165 123.807 120.400 0.404 0.000 2.316 210 D HA 0.144 4.783 4.640 -0.002 0.000 0.245 210 D C -1.443 174.883 176.300 0.042 0.000 1.171 210 D CA -2.039 52.012 54.000 0.085 0.000 0.856 210 D CB 1.200 41.936 40.800 -0.107 0.000 1.090 210 D HN 0.090 nan 8.370 nan 0.000 0.476 211 P HA -0.066 nan 4.420 nan 0.000 0.226 211 P C 0.093 177.386 177.300 -0.012 0.000 1.153 211 P CA 0.735 63.844 63.100 0.015 0.000 0.777 211 P CB 0.305 32.010 31.700 0.008 0.000 0.794 212 N N -0.603 118.072 118.700 -0.041 0.000 2.280 212 N HA 0.020 4.759 4.740 -0.002 0.000 0.192 212 N C 0.202 175.659 175.510 -0.089 0.000 1.109 212 N CA -0.085 52.932 53.050 -0.054 0.000 0.855 212 N CB 0.056 38.511 38.487 -0.052 0.000 0.974 212 N HN 0.072 nan 8.380 nan 0.000 0.482 213 E N 1.044 121.155 120.200 -0.147 0.000 2.134 213 E HA 0.189 4.538 4.350 -0.002 0.000 0.278 213 E C 0.078 176.607 176.600 -0.117 0.000 0.959 213 E CA -0.204 56.049 56.400 -0.245 0.000 0.783 213 E CB 0.810 30.109 29.700 -0.669 0.000 1.095 213 E HN -0.022 nan 8.360 nan 0.000 0.399 214 K N 2.994 123.359 120.400 -0.058 0.000 2.356 214 K HA 0.192 4.511 4.320 -0.002 0.000 0.195 214 K C 0.311 176.941 176.600 0.051 0.000 1.037 214 K CA 0.058 56.350 56.287 0.008 0.000 1.014 214 K CB 0.356 32.857 32.500 0.001 0.000 0.815 214 K HN 0.327 nan 8.250 nan 0.000 0.507 215 R N 1.624 122.150 120.500 0.043 0.000 2.679 215 R HA 0.021 4.360 4.340 -0.002 0.000 0.269 215 R C -0.121 176.331 176.300 0.254 0.000 1.076 215 R CA -0.400 55.767 56.100 0.112 0.000 1.160 215 R CB 0.275 30.627 30.300 0.088 0.000 1.054 215 R HN -0.040 nan 8.270 nan 0.000 0.507 216 D N 2.013 122.570 120.400 0.262 0.000 2.401 216 D HA 0.002 4.641 4.640 -0.002 0.000 0.254 216 D C -0.480 176.147 176.300 0.546 0.000 1.192 216 D CA 0.720 54.944 54.000 0.373 0.000 0.885 216 D CB 0.324 41.309 40.800 0.308 0.000 1.147 216 D HN 0.533 nan 8.370 nan 0.000 0.478 217 H N 1.467 120.643 119.070 0.178 0.000 2.981 217 H HA 0.486 5.041 4.556 -0.001 0.000 0.327 217 H C -1.669 173.123 175.328 -0.893 0.000 1.342 217 H CA -1.110 54.788 56.048 -0.250 0.000 1.123 217 H CB 0.875 30.574 29.762 -0.106 0.000 1.851 217 H HN 0.407 nan 8.280 nan 0.000 0.531 218 M N 2.407 121.447 119.600 -0.934 0.000 2.271 218 M HA 0.435 4.914 4.480 -0.002 0.000 0.285 218 M C -2.006 174.225 176.300 -0.116 0.000 1.059 218 M CA -0.776 54.129 55.300 -0.659 0.000 0.940 218 M CB 1.970 34.066 32.600 -0.840 0.000 1.636 218 M HN 0.393 nan 8.290 nan 0.000 0.460 219 V N 5.284 125.190 119.914 -0.015 0.000 2.427 219 V HA 0.584 4.703 4.120 -0.002 0.000 0.286 219 V C -0.878 175.214 176.094 -0.004 0.000 1.034 219 V CA -0.721 61.585 62.300 0.009 0.000 0.893 219 V CB 1.491 33.331 31.823 0.029 0.000 0.982 219 V HN 0.705 nan 8.190 nan 0.000 0.452 220 L N 5.974 127.189 121.223 -0.013 0.000 2.410 220 L HA 0.687 5.026 4.340 -0.002 0.000 0.270 220 L C -1.039 175.759 176.870 -0.118 0.000 0.983 220 L CA -0.714 54.102 54.840 -0.040 0.000 0.822 220 L CB 1.685 43.797 42.059 0.089 0.000 1.285 220 L HN 0.627 nan 8.230 nan 0.000 0.409 221 L N 4.588 125.723 121.223 -0.146 0.000 2.325 221 L HA 0.605 4.944 4.340 -0.002 0.000 0.281 221 L C -0.788 175.905 176.870 -0.295 0.000 1.004 221 L CA 0.204 54.909 54.840 -0.225 0.000 0.823 221 L CB 1.311 43.291 42.059 -0.132 0.000 1.236 221 L HN 0.622 nan 8.230 nan 0.000 0.415 222 E N 4.744 124.623 120.200 -0.536 0.000 2.210 222 E HA 0.392 4.741 4.350 -0.002 0.000 0.266 222 E C -1.639 174.569 176.600 -0.653 0.000 0.883 222 E CA -0.409 55.663 56.400 -0.548 0.000 0.761 222 E CB 2.065 31.211 29.700 -0.923 0.000 1.156 222 E HN 0.459 nan 8.360 nan 0.000 0.412 223 F N 1.410 121.355 119.950 -0.008 0.000 2.495 223 F HA 0.378 4.905 4.527 -0.001 0.000 0.327 223 F C 0.383 176.348 175.800 0.274 0.000 1.103 223 F CA -0.496 57.569 58.000 0.108 0.000 0.949 223 F CB 1.491 40.536 39.000 0.076 0.000 1.142 223 F HN 0.300 nan 8.300 nan 0.000 0.457 224 H N 1.139 120.355 119.070 0.242 0.000 2.782 224 H HA 0.468 5.024 4.556 -0.001 0.000 0.347 224 H C -1.201 174.175 175.328 0.081 0.000 1.038 224 H CA -0.939 55.185 56.048 0.127 0.000 1.255 224 H CB 2.343 32.164 29.762 0.098 0.000 1.623 224 H HN 0.489 nan 8.280 nan 0.000 0.525 225 T N 2.078 116.683 114.554 0.085 0.000 2.928 225 T HA 0.411 4.760 4.350 -0.002 0.000 0.296 225 T C -0.091 174.485 174.700 -0.207 0.000 1.000 225 T CA -0.694 61.386 62.100 -0.033 0.000 0.989 225 T CB 1.585 70.449 68.868 -0.007 0.000 1.005 225 T HN 0.680 nan 8.240 nan 0.000 0.442 226 A N 2.495 125.080 122.820 -0.391 0.000 2.388 226 A HA 0.887 5.206 4.320 -0.002 0.000 0.257 226 A C 0.340 177.658 177.584 -0.443 0.000 1.095 226 A CA -0.238 51.463 52.037 -0.561 0.000 0.791 226 A CB 0.123 18.403 19.000 -1.200 0.000 1.029 226 A HN 1.271 nan 8.150 nan 0.000 0.489 227 A N -0.015 122.475 122.820 -0.549 0.000 2.581 227 A HA 0.790 5.109 4.320 -0.002 0.000 0.290 227 A C 0.542 177.746 177.584 -0.634 0.000 1.119 227 A CA 0.005 51.700 52.037 -0.570 0.000 0.670 227 A CB 0.209 18.844 19.000 -0.609 0.000 1.280 227 A HN 2.647 nan 8.150 nan 0.000 0.425 228 G N -1.255 107.360 108.800 -0.308 0.000 2.159 228 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.227 228 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.227 228 G C -0.187 174.746 174.900 0.054 0.000 0.986 228 G CA 0.269 45.371 45.100 0.005 0.000 0.651 228 G HN 1.132 nan 8.290 nan 0.000 0.523 229 I N 1.855 122.441 120.570 0.026 0.000 2.498 229 I HA 0.454 4.623 4.170 -0.002 0.000 0.290 229 I C 0.876 177.101 176.117 0.181 0.000 1.032 229 I CA -0.507 60.835 61.300 0.070 0.000 1.073 229 I CB 2.124 40.109 38.000 -0.025 0.000 1.251 229 I HN 0.228 nan 8.210 nan 0.000 0.426 230 T N 0.000 114.616 114.554 0.104 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.102 62.100 0.003 0.000 1.349 230 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658