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 1lj7_1_E DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQX XXXXXXXXSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 2 T N 0.883 115.442 114.554 0.008 0.000 2.912 2 T HA 0.472 4.822 4.350 0.000 0.000 0.288 2 T C -0.807 173.860 174.700 -0.055 0.000 1.030 2 T CA -0.524 61.574 62.100 -0.004 0.000 1.020 2 T CB 1.664 70.566 68.868 0.056 0.000 1.056 2 T HN 0.348 nan 8.240 nan 0.000 0.480 3 D N 2.207 122.565 120.400 -0.071 0.000 2.456 3 D HA 0.198 4.838 4.640 0.000 0.000 0.219 3 D C 0.609 176.805 176.300 -0.172 0.000 1.126 3 D CA -0.577 53.363 54.000 -0.100 0.000 0.890 3 D CB 0.544 41.313 40.800 -0.052 0.000 1.025 3 D HN 0.210 nan 8.370 nan 0.000 0.511 4 M N 1.230 120.603 119.600 -0.379 0.000 2.682 4 M HA 0.040 4.520 4.480 0.000 0.000 0.235 4 M C 0.616 176.806 176.300 -0.184 0.000 1.114 4 M CA 0.116 55.083 55.300 -0.556 0.000 1.053 4 M CB -1.137 30.565 32.600 -1.496 0.000 1.599 4 M HN 0.155 nan 8.290 nan 0.000 0.520 5 S N 1.062 116.753 115.700 -0.015 0.000 2.626 5 S HA 0.001 4.471 4.470 0.000 0.000 0.303 5 S C 1.170 175.839 174.600 0.115 0.000 1.256 5 S CA 0.470 58.768 58.200 0.162 0.000 1.069 5 S CB 0.061 63.315 63.200 0.088 0.000 0.807 5 S HN 0.530 nan 8.310 nan 0.000 0.500 6 R N 0.483 121.079 120.500 0.160 0.000 3.963 6 R HA -0.148 4.192 4.340 0.000 0.000 0.394 6 R C -0.700 175.593 176.300 -0.011 0.000 1.131 6 R CA 1.509 57.634 56.100 0.042 0.000 1.059 6 R CB -1.285 29.015 30.300 0.000 0.000 1.614 6 R HN 0.635 nan 8.270 nan 0.000 0.546 7 K N -0.900 119.537 120.400 0.063 0.000 2.433 7 K HA 0.869 5.189 4.320 0.000 0.000 0.252 7 K C -1.080 175.548 176.600 0.047 0.000 1.015 7 K CA -0.515 55.754 56.287 -0.031 0.000 0.860 7 K CB 2.378 34.818 32.500 -0.101 0.000 1.359 7 K HN 0.069 nan 8.250 nan 0.000 0.452 8 A N 0.936 123.707 122.820 -0.081 0.000 2.574 8 A HA 0.643 4.963 4.320 0.000 0.000 0.297 8 A C -1.636 175.889 177.584 -0.098 0.000 1.062 8 A CA -0.781 51.252 52.037 -0.006 0.000 0.686 8 A CB 0.588 19.576 19.000 -0.020 0.000 1.285 8 A HN 0.469 nan 8.150 nan 0.000 0.403 9 F N 0.720 120.779 119.950 0.182 0.000 2.443 9 F HA 0.478 5.005 4.527 0.000 0.000 0.353 9 F C 0.693 176.413 175.800 -0.135 0.000 1.101 9 F CA -0.085 57.881 58.000 -0.058 0.000 1.226 9 F CB 1.686 40.638 39.000 -0.081 0.000 1.140 9 F HN 0.406 nan 8.300 nan 0.000 0.557 10 V N 5.244 125.104 119.914 -0.090 0.000 2.531 10 V HA 0.544 4.664 4.120 0.000 0.000 0.301 10 V C -1.387 174.576 176.094 -0.219 0.000 1.034 10 V CA -0.792 61.483 62.300 -0.042 0.000 0.865 10 V CB 1.127 33.006 31.823 0.094 0.000 0.995 10 V HN 0.516 nan 8.190 nan 0.000 0.424 11 F N 7.974 128.036 119.950 0.187 0.000 2.300 11 F HA 0.511 5.038 4.527 0.000 0.000 0.364 11 F C -1.543 174.329 175.800 0.120 0.000 1.090 11 F CA -2.158 55.921 58.000 0.132 0.000 1.200 11 F CB 1.204 40.257 39.000 0.088 0.000 1.493 11 F HN 0.389 nan 8.300 nan 0.000 0.518 12 P HA -0.168 nan 4.420 nan 0.000 0.214 12 P C -0.302 177.088 177.300 0.150 0.000 1.163 12 P CA 1.687 64.903 63.100 0.192 0.000 0.889 12 P CB 0.162 32.000 31.700 0.230 0.000 0.790 13 K N -1.129 119.367 120.400 0.161 0.000 2.443 13 K HA 0.403 4.723 4.320 0.000 0.000 0.251 13 K C -0.641 176.026 176.600 0.112 0.000 0.972 13 K CA -1.003 55.354 56.287 0.115 0.000 0.833 13 K CB 1.595 34.153 32.500 0.097 0.000 1.317 13 K HN -0.255 nan 8.250 nan 0.000 0.441 14 E N 1.371 121.620 120.200 0.081 0.000 2.493 14 E HA -0.020 4.330 4.350 0.000 0.000 0.255 14 E C -0.724 175.919 176.600 0.071 0.000 0.999 14 E CA 0.315 56.757 56.400 0.069 0.000 0.934 14 E CB 0.494 30.228 29.700 0.057 0.000 0.940 14 E HN 0.632 nan 8.360 nan 0.000 0.473 15 S N 2.578 118.321 115.700 0.071 0.000 2.732 15 S HA 0.356 4.826 4.470 0.000 0.000 0.293 15 S C -0.201 174.437 174.600 0.063 0.000 1.159 15 S CA -0.846 57.397 58.200 0.071 0.000 0.847 15 S CB 1.784 65.037 63.200 0.088 0.000 1.169 15 S HN 0.453 nan 8.310 nan 0.000 0.501 16 D N -0.798 119.640 120.400 0.064 0.000 2.520 16 D HA 0.240 4.880 4.640 0.000 0.000 0.223 16 D C 1.097 177.446 176.300 0.083 0.000 1.186 16 D CA 0.871 54.907 54.000 0.060 0.000 0.821 16 D CB 0.736 41.564 40.800 0.046 0.000 1.072 16 D HN 0.707 nan 8.370 nan 0.000 0.518 17 T N -3.824 110.794 114.554 0.105 0.000 3.009 17 T HA 0.253 4.603 4.350 0.000 0.000 0.267 17 T C 0.538 175.347 174.700 0.181 0.000 0.942 17 T CA -0.291 61.897 62.100 0.148 0.000 0.883 17 T CB 0.191 69.111 68.868 0.087 0.000 1.192 17 T HN -0.161 nan 8.240 nan 0.000 0.524 18 S N 2.482 118.268 115.700 0.144 0.000 2.537 18 S HA 0.685 5.155 4.470 0.000 0.000 0.275 18 S C -0.854 173.893 174.600 0.246 0.000 1.272 18 S CA -0.667 57.603 58.200 0.116 0.000 1.050 18 S CB 0.088 63.383 63.200 0.159 0.000 0.961 18 S HN 0.712 nan 8.310 nan 0.000 0.496 19 Y N -1.268 119.115 120.300 0.138 0.000 2.765 19 Y HA 0.626 5.176 4.550 0.000 0.000 0.350 19 Y C -1.965 173.993 175.900 0.097 0.000 1.196 19 Y CA -1.457 56.714 58.100 0.119 0.000 1.119 19 Y CB 0.303 38.762 38.460 -0.001 0.000 1.368 19 Y HN 0.325 nan 8.280 nan 0.000 0.463 20 V N 1.940 122.009 119.914 0.258 0.000 2.680 20 V HA 0.704 4.824 4.120 0.000 0.000 0.309 20 V C -0.613 175.602 176.094 0.202 0.000 1.052 20 V CA -0.436 61.869 62.300 0.007 0.000 0.908 20 V CB 1.730 33.328 31.823 -0.374 0.000 1.001 20 V HN 0.848 nan 8.190 nan 0.000 0.431 21 S N 4.812 120.620 115.700 0.179 0.000 2.530 21 S HA 0.700 5.170 4.470 0.000 0.000 0.322 21 S C -1.013 173.688 174.600 0.168 0.000 1.085 21 S CA -0.531 57.785 58.200 0.192 0.000 1.096 21 S CB 0.566 63.902 63.200 0.227 0.000 0.988 21 S HN 0.420 nan 8.310 nan 0.000 0.466 22 L N 4.524 125.841 121.223 0.157 0.000 2.325 22 L HA 0.559 4.899 4.340 0.000 0.000 0.279 22 L C 0.197 177.146 176.870 0.131 0.000 1.054 22 L CA 0.047 55.007 54.840 0.200 0.000 0.804 22 L CB 1.117 43.334 42.059 0.263 0.000 1.200 22 L HN 0.659 nan 8.230 nan 0.000 0.436 23 K N 2.117 122.596 120.400 0.132 0.000 2.367 23 K HA 0.709 5.029 4.320 0.000 0.000 0.263 23 K C -0.708 175.950 176.600 0.096 0.000 1.000 23 K CA -0.364 55.973 56.287 0.083 0.000 0.891 23 K CB 1.531 34.068 32.500 0.061 0.000 1.117 23 K HN 0.720 nan 8.250 nan 0.000 0.443 24 A N 4.045 126.917 122.820 0.087 0.000 2.274 24 A HA 0.393 4.713 4.320 0.000 0.000 0.309 24 A C -2.024 175.612 177.584 0.086 0.000 1.226 24 A CA -1.428 50.675 52.037 0.110 0.000 0.853 24 A CB 0.126 19.218 19.000 0.152 0.000 1.146 24 A HN 0.528 nan 8.150 nan 0.000 0.518 25 P HA 0.148 nan 4.420 nan 0.000 0.225 25 P C -0.606 176.744 177.300 0.084 0.000 1.768 25 P CA -0.183 62.960 63.100 0.072 0.000 0.943 25 P CB -0.244 31.496 31.700 0.066 0.000 1.936 26 L N 2.099 123.377 121.223 0.092 0.000 2.397 26 L HA 0.222 4.562 4.340 0.000 0.000 0.271 26 L C 1.587 178.510 176.870 0.087 0.000 1.148 26 L CA 0.936 55.841 54.840 0.108 0.000 0.825 26 L CB 0.806 42.946 42.059 0.134 0.000 1.117 26 L HN 0.226 nan 8.230 nan 0.000 0.456 27 T N -1.106 113.504 114.554 0.092 0.000 3.051 27 T HA 0.279 4.629 4.350 0.000 0.000 0.254 27 T C 0.540 175.289 174.700 0.081 0.000 0.916 27 T CA -0.312 61.833 62.100 0.076 0.000 0.894 27 T CB 0.357 69.264 68.868 0.066 0.000 1.251 27 T HN 0.312 nan 8.240 nan 0.000 0.517 28 K N 2.784 123.245 120.400 0.101 0.000 2.259 28 K HA 0.538 4.858 4.320 0.000 0.000 0.252 28 K C -2.955 173.722 176.600 0.129 0.000 0.936 28 K CA -2.289 54.061 56.287 0.105 0.000 0.810 28 K CB 1.991 34.556 32.500 0.107 0.000 1.143 28 K HN 0.168 nan 8.250 nan 0.000 0.427 29 P HA 0.097 nan 4.420 nan 0.000 0.271 29 P C -0.451 176.962 177.300 0.190 0.000 1.216 29 P CA -0.618 62.570 63.100 0.147 0.000 0.776 29 P CB 0.475 32.243 31.700 0.114 0.000 0.881 30 L N 3.964 125.327 121.223 0.232 0.000 2.367 30 L HA 0.149 4.489 4.340 0.000 0.000 0.275 30 L C 1.525 178.653 176.870 0.430 0.000 1.129 30 L CA 0.765 55.797 54.840 0.319 0.000 0.839 30 L CB -0.090 42.156 42.059 0.312 0.000 1.133 30 L HN 0.348 nan 8.230 nan 0.000 0.453 31 K N 2.177 122.803 120.400 0.377 0.000 2.402 31 K HA 0.591 4.911 4.320 0.000 0.000 0.204 31 K C -0.477 176.193 176.600 0.118 0.000 1.056 31 K CA 0.107 56.570 56.287 0.293 0.000 1.069 31 K CB 0.887 33.481 32.500 0.156 0.000 0.888 31 K HN 0.656 nan 8.250 nan 0.000 0.546 32 A N 0.627 123.653 122.820 0.343 0.000 2.571 32 A HA 0.575 4.895 4.320 0.000 0.000 0.296 32 A C -1.622 176.277 177.584 0.525 0.000 1.005 32 A CA -0.965 51.201 52.037 0.215 0.000 0.682 32 A CB 0.461 19.471 19.000 0.017 0.000 1.292 32 A HN 0.130 nan 8.150 nan 0.000 0.420 33 F N -1.455 118.678 119.950 0.304 0.000 2.807 33 F HA 0.878 5.405 4.527 0.000 0.000 0.316 33 F C -0.824 175.058 175.800 0.138 0.000 1.162 33 F CA -0.458 57.684 58.000 0.235 0.000 0.910 33 F CB 1.331 40.493 39.000 0.269 0.000 1.314 33 F HN 0.668 nan 8.300 nan 0.000 0.454 34 T N 1.978 116.701 114.554 0.282 0.000 3.109 34 T HA 0.581 4.931 4.350 0.000 0.000 0.311 34 T C -1.803 173.064 174.700 0.278 0.000 1.011 34 T CA -0.707 61.422 62.100 0.049 0.000 1.026 34 T CB 1.390 70.085 68.868 -0.288 0.000 1.047 34 T HN 1.076 nan 8.240 nan 0.000 0.448 35 V N 2.640 122.633 119.914 0.132 0.000 2.588 35 V HA 0.800 4.920 4.120 0.000 0.000 0.304 35 V C -1.053 174.945 176.094 -0.161 0.000 1.042 35 V CA -0.345 61.964 62.300 0.014 0.000 0.877 35 V CB 0.944 32.636 31.823 -0.218 0.000 0.996 35 V HN 1.151 nan 8.190 nan 0.000 0.425 36 c N 6.623 125.147 118.600 -0.128 0.000 2.707 36 c HA 0.973 5.543 4.570 0.000 0.000 0.313 36 c C -0.502 173.394 174.090 -0.324 0.000 1.209 36 c CA -0.743 55.404 56.329 -0.302 0.000 1.635 36 c CB 0.881 43.273 42.510 -0.197 0.000 2.206 36 c HN 1.157 nan 8.230 nan 0.000 0.485 37 L N 0.069 120.997 121.223 -0.492 0.000 2.940 37 L HA 0.648 4.988 4.340 0.000 0.000 0.270 37 L C -1.230 175.378 176.870 -0.436 0.000 1.030 37 L CA -0.529 54.107 54.840 -0.341 0.000 0.928 37 L CB 1.199 43.154 42.059 -0.172 0.000 1.506 37 L HN 0.702 nan 8.230 nan 0.000 0.405 38 H N 0.353 119.214 119.070 -0.348 0.000 2.495 38 H HA 0.842 5.398 4.556 0.000 0.000 0.348 38 H C -1.546 173.474 175.328 -0.513 0.000 1.113 38 H CA -0.099 55.544 56.048 -0.675 0.000 1.195 38 H CB 1.863 30.862 29.762 -1.271 0.000 1.521 38 H HN 0.711 nan 8.280 nan 0.000 0.509 39 F N 2.453 122.159 119.950 -0.406 0.000 2.615 39 F HA 0.437 4.964 4.527 0.000 0.000 0.312 39 F C -2.516 173.311 175.800 0.045 0.000 1.119 39 F CA -1.119 56.820 58.000 -0.103 0.000 0.979 39 F CB 1.082 40.083 39.000 0.002 0.000 1.266 39 F HN 0.404 nan 8.300 nan 0.000 0.444 40 Y N 2.889 123.273 120.300 0.140 0.000 2.346 40 Y HA 0.710 5.260 4.550 0.000 0.000 0.332 40 Y C -1.074 174.922 175.900 0.159 0.000 0.985 40 Y CA -0.966 57.183 58.100 0.081 0.000 1.112 40 Y CB 1.620 40.227 38.460 0.244 0.000 1.170 40 Y HN 1.099 nan 8.280 nan 0.000 0.447 41 T N 3.271 117.838 114.554 0.022 0.000 2.816 41 T HA 0.336 4.686 4.350 0.000 0.000 0.299 41 T C -0.331 174.266 174.700 -0.171 0.000 1.230 41 T CA -0.415 61.577 62.100 -0.179 0.000 1.007 41 T CB 1.857 70.588 68.868 -0.228 0.000 1.289 41 T HN 0.754 nan 8.240 nan 0.000 0.508 42 E N 0.778 120.883 120.200 -0.158 0.000 2.498 42 E HA 0.204 4.554 4.350 0.000 0.000 0.203 42 E C 1.286 177.890 176.600 0.006 0.000 1.013 42 E CA -0.047 56.313 56.400 -0.066 0.000 0.927 42 E CB 0.213 29.872 29.700 -0.068 0.000 1.012 42 E HN 0.384 nan 8.360 nan 0.000 0.482 43 L N 0.514 121.739 121.223 0.004 0.000 2.017 43 L HA -0.160 4.180 4.340 0.000 0.000 0.208 43 L C 2.032 179.070 176.870 0.279 0.000 1.073 43 L CA 1.450 56.379 54.840 0.147 0.000 0.745 43 L CB -1.123 41.050 42.059 0.190 0.000 0.894 43 L HN 0.073 nan 8.230 nan 0.000 0.432 44 S N 0.053 115.934 115.700 0.302 0.000 2.615 44 S HA -0.372 4.098 4.470 0.000 0.000 0.330 44 S C 1.933 176.790 174.600 0.429 0.000 1.300 44 S CA 2.418 60.735 58.200 0.195 0.000 1.166 44 S CB -0.986 62.117 63.200 -0.161 0.000 1.246 44 S HN 0.694 nan 8.310 nan 0.000 0.442 45 S N 0.304 116.152 115.700 0.247 0.000 2.489 45 S HA -0.034 4.436 4.470 0.000 0.000 0.228 45 S C 1.890 176.595 174.600 0.175 0.000 0.995 45 S CA 1.318 59.642 58.200 0.208 0.000 0.934 45 S CB -0.514 62.767 63.200 0.136 0.000 0.771 45 S HN 0.858 nan 8.310 nan 0.000 0.522 46 T N 0.879 115.540 114.554 0.178 0.000 3.053 46 T HA 0.225 4.575 4.350 0.000 0.000 0.236 46 T C 0.823 175.608 174.700 0.143 0.000 0.996 46 T CA -0.121 62.061 62.100 0.136 0.000 1.185 46 T CB -0.120 68.815 68.868 0.112 0.000 0.892 46 T HN 0.623 nan 8.240 nan 0.000 0.432 47 R N 0.098 120.710 120.500 0.188 0.000 3.045 47 R HA 0.764 5.104 4.340 0.000 0.000 0.245 47 R C 0.076 176.495 176.300 0.198 0.000 1.333 47 R CA -0.902 55.296 56.100 0.164 0.000 1.036 47 R CB 0.696 31.081 30.300 0.142 0.000 1.340 47 R HN 0.284 nan 8.270 nan 0.000 0.488 48 G N -0.664 108.203 108.800 0.112 0.000 2.491 48 G HA2 0.629 4.589 3.960 0.000 0.000 0.327 48 G HA3 0.629 4.589 3.960 0.000 0.000 0.327 48 G C -1.498 173.320 174.900 -0.136 0.000 1.189 48 G CA -0.698 44.361 45.100 -0.068 0.000 0.956 48 G HN 0.643 nan 8.290 nan 0.000 0.491 49 Y N -2.186 117.814 120.300 -0.500 0.000 2.677 49 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 49 Y C -0.389 174.940 175.900 -0.951 0.000 1.196 49 Y CA -1.675 56.113 58.100 -0.520 0.000 1.059 49 Y CB 1.065 39.386 38.460 -0.232 0.000 1.315 49 Y HN 0.651 nan 8.280 nan 0.000 0.455 50 S N 0.964 116.553 115.700 -0.186 0.000 2.480 50 S HA 0.583 5.053 4.470 0.000 0.000 0.286 50 S C 0.048 174.666 174.600 0.031 0.000 1.180 50 S CA -0.560 57.618 58.200 -0.036 0.000 1.075 50 S CB 0.195 63.483 63.200 0.146 0.000 0.996 50 S HN 0.725 nan 8.310 nan 0.000 0.487 51 I N 2.919 123.536 120.570 0.078 0.000 2.681 51 I HA 0.322 4.492 4.170 0.000 0.000 0.247 51 I C -0.043 176.202 176.117 0.214 0.000 1.091 51 I CA 0.286 61.612 61.300 0.043 0.000 1.442 51 I CB 0.148 38.116 38.000 -0.052 0.000 1.219 51 I HN 0.585 nan 8.210 nan 0.000 0.451 52 F N 1.049 121.062 119.950 0.105 0.000 2.536 52 F HA 0.498 5.025 4.527 0.000 0.000 0.322 52 F C -0.295 175.599 175.800 0.157 0.000 1.144 52 F CA -0.779 57.304 58.000 0.139 0.000 0.924 52 F CB 1.662 40.762 39.000 0.167 0.000 1.181 52 F HN -0.292 nan 8.300 nan 0.000 0.438 53 S N 6.194 121.670 115.700 -0.372 0.000 2.552 53 S HA 0.495 4.965 4.470 0.000 0.000 0.314 53 S C -1.961 172.380 174.600 -0.432 0.000 1.099 53 S CA -0.318 57.720 58.200 -0.271 0.000 1.070 53 S CB 0.581 63.697 63.200 -0.139 0.000 0.998 53 S HN 0.610 nan 8.310 nan 0.000 0.474 54 Y N 4.251 124.311 120.300 -0.400 0.000 2.363 54 Y HA 0.668 5.218 4.550 0.000 0.000 0.325 54 Y C -0.513 175.277 175.900 -0.185 0.000 0.984 54 Y CA -0.535 57.377 58.100 -0.313 0.000 1.248 54 Y CB 0.986 39.303 38.460 -0.239 0.000 1.116 54 Y HN 0.869 nan 8.280 nan 0.000 0.470 55 A N 3.977 126.685 122.820 -0.185 0.000 2.374 55 A HA 0.867 5.187 4.320 0.000 0.000 0.317 55 A C -0.725 176.775 177.584 -0.140 0.000 1.094 55 A CA -0.613 51.364 52.037 -0.100 0.000 0.765 55 A CB 1.147 20.080 19.000 -0.111 0.000 1.268 55 A HN 0.621 nan 8.150 nan 0.000 0.438 56 T N 0.719 115.249 114.554 -0.040 0.000 2.932 56 T HA 0.360 4.710 4.350 0.000 0.000 0.289 56 T C 1.115 175.798 174.700 -0.028 0.000 1.039 56 T CA -0.689 61.394 62.100 -0.029 0.000 1.024 56 T CB 1.794 70.689 68.868 0.045 0.000 1.090 56 T HN 0.650 nan 8.240 nan 0.000 0.496 57 K N 0.755 121.139 120.400 -0.028 0.000 2.034 57 K HA -0.188 4.132 4.320 0.000 0.000 0.214 57 K C 2.495 179.086 176.600 -0.015 0.000 1.051 57 K CA 1.488 57.761 56.287 -0.025 0.000 0.931 57 K CB 0.016 32.504 32.500 -0.019 0.000 0.715 57 K HN 0.448 nan 8.250 nan 0.000 0.446 58 R N 0.482 120.982 120.500 -0.001 0.000 2.189 58 R HA -0.063 4.277 4.340 0.000 0.000 0.218 58 R C 0.289 176.595 176.300 0.010 0.000 1.074 58 R CA 0.901 57.004 56.100 0.006 0.000 0.991 58 R CB -0.342 29.966 30.300 0.013 0.000 0.883 58 R HN 0.144 nan 8.270 nan 0.000 0.457 59 Q N 1.795 121.604 119.800 0.015 0.000 2.275 59 Q HA 0.129 4.469 4.340 0.000 0.000 0.266 59 Q C -0.485 175.507 176.000 -0.012 0.000 1.002 59 Q CA -0.410 55.399 55.803 0.010 0.000 0.761 59 Q CB 1.907 30.674 28.738 0.047 0.000 1.255 59 Q HN 0.210 nan 8.270 nan 0.000 0.446 60 D N 2.213 122.591 120.400 -0.037 0.000 2.317 60 D HA -0.067 4.573 4.640 0.000 0.000 0.211 60 D C -0.418 175.847 176.300 -0.059 0.000 0.966 60 D CA 0.350 54.317 54.000 -0.055 0.000 0.876 60 D CB 0.261 41.022 40.800 -0.065 0.000 0.927 60 D HN 0.610 nan 8.370 nan 0.000 0.519 61 N N 0.448 119.109 118.700 -0.066 0.000 2.699 61 N HA 0.049 4.789 4.740 0.000 0.000 0.317 61 N C 0.488 175.931 175.510 -0.111 0.000 1.661 61 N CA -0.196 52.801 53.050 -0.089 0.000 0.979 61 N CB 0.985 39.398 38.487 -0.123 0.000 1.329 61 N HN -0.054 nan 8.380 nan 0.000 0.497 62 E N 1.127 121.301 120.200 -0.044 0.000 2.058 62 E HA -0.083 4.267 4.350 0.000 0.000 0.194 62 E C 0.171 176.633 176.600 -0.229 0.000 0.997 62 E CA 1.159 57.518 56.400 -0.069 0.000 0.801 62 E CB 0.230 30.018 29.700 0.146 0.000 0.746 62 E HN 0.519 nan 8.360 nan 0.000 0.450 63 I N -0.720 119.763 120.570 -0.145 0.000 2.611 63 I HA 0.402 4.572 4.170 0.000 0.000 0.287 63 I C -2.134 174.003 176.117 0.034 0.000 1.184 63 I CA -0.884 60.304 61.300 -0.188 0.000 1.054 63 I CB 1.741 39.500 38.000 -0.402 0.000 1.257 63 I HN 0.003 nan 8.210 nan 0.000 0.435 64 L N 7.808 129.051 121.223 0.034 0.000 2.476 64 L HA 0.684 5.024 4.340 0.000 0.000 0.269 64 L C -1.765 175.304 176.870 0.331 0.000 0.965 64 L CA -0.400 54.551 54.840 0.184 0.000 0.845 64 L CB 1.671 43.776 42.059 0.076 0.000 1.259 64 L HN 0.656 nan 8.230 nan 0.000 0.403 65 I N 5.407 126.277 120.570 0.499 0.000 2.297 65 I HA 0.352 4.522 4.170 0.000 0.000 0.291 65 I C -0.805 175.594 176.117 0.471 0.000 1.033 65 I CA -0.044 61.589 61.300 0.555 0.000 1.253 65 I CB 0.918 39.224 38.000 0.511 0.000 1.396 65 I HN 0.502 nan 8.210 nan 0.000 0.476 66 F N 6.739 126.857 119.950 0.281 0.000 2.611 66 F HA 0.535 5.062 4.527 0.000 0.000 0.324 66 F C -1.378 174.559 175.800 0.228 0.000 1.061 66 F CA -0.724 57.387 58.000 0.185 0.000 0.954 66 F CB 2.415 41.458 39.000 0.072 0.000 1.301 66 F HN 0.401 nan 8.300 nan 0.000 0.482 67 W N 5.161 126.150 121.300 -0.518 0.000 2.391 67 W HA 0.443 5.103 4.660 0.000 0.000 0.312 67 W C -1.382 174.890 176.519 -0.412 0.000 1.003 67 W CA -0.928 56.139 57.345 -0.464 0.000 1.375 67 W CB 1.537 30.455 29.460 -0.903 0.000 1.253 67 W HN 0.617 nan 8.180 nan 0.000 0.416 68 S N 5.333 120.734 115.700 -0.498 0.000 2.430 68 S HA 0.190 4.660 4.470 0.000 0.000 0.289 68 S C 0.189 174.305 174.600 -0.806 0.000 1.143 68 S CA -0.530 57.454 58.200 -0.360 0.000 1.067 68 S CB 1.615 64.716 63.200 -0.165 0.000 0.964 68 S HN 0.494 nan 8.310 nan 0.000 0.485 69 K N 1.869 121.964 120.400 -0.508 0.000 2.580 69 K HA -0.118 4.202 4.320 0.000 0.000 0.278 69 K C -0.012 176.407 176.600 -0.301 0.000 0.960 69 K CA 1.012 57.111 56.287 -0.314 0.000 0.988 69 K CB -0.138 32.339 32.500 -0.038 0.000 0.887 69 K HN 0.861 nan 8.250 nan 0.000 0.509 70 D N 1.017 121.309 120.400 -0.180 0.000 3.059 70 D HA -0.246 4.394 4.640 0.000 0.000 0.222 70 D C 0.675 176.851 176.300 -0.207 0.000 1.185 70 D CA 1.596 55.518 54.000 -0.130 0.000 0.904 70 D CB -0.661 40.095 40.800 -0.074 0.000 1.122 70 D HN 0.576 nan 8.370 nan 0.000 0.410 71 I N -2.588 117.749 120.570 -0.388 0.000 3.746 71 I HA 0.423 4.594 4.170 0.000 0.000 0.262 71 I C 1.525 177.387 176.117 -0.425 0.000 1.153 71 I CA 0.550 61.644 61.300 -0.343 0.000 1.395 71 I CB 0.671 38.485 38.000 -0.309 0.000 1.589 71 I HN 0.196 nan 8.210 nan 0.000 0.441 72 G N -0.235 108.082 108.800 -0.805 0.000 2.334 72 G HA2 0.046 4.006 3.960 0.000 0.000 0.249 72 G HA3 0.046 4.006 3.960 0.000 0.000 0.249 72 G C -1.827 172.660 174.900 -0.688 0.000 1.327 72 G CA -0.797 43.857 45.100 -0.743 0.000 0.979 72 G HN -0.105 nan 8.290 nan 0.000 0.471 73 Y N 0.766 121.080 120.300 0.023 0.000 2.299 73 Y HA 0.640 5.190 4.550 0.000 0.000 0.326 73 Y C 0.921 176.833 175.900 0.020 0.000 1.164 73 Y CA 0.074 58.263 58.100 0.149 0.000 1.234 73 Y CB 1.992 40.555 38.460 0.172 0.000 1.219 73 Y HN 0.553 nan 8.280 nan 0.000 0.497 74 S N 5.128 121.004 115.700 0.292 0.000 2.667 74 S HA 0.393 4.863 4.470 0.000 0.000 0.304 74 S C -1.358 173.421 174.600 0.299 0.000 1.135 74 S CA -0.570 57.735 58.200 0.175 0.000 1.125 74 S CB -0.358 62.903 63.200 0.101 0.000 0.996 74 S HN 0.434 nan 8.310 nan 0.000 0.474 75 F N 5.120 125.128 119.950 0.096 0.000 2.411 75 F HA 0.642 5.169 4.527 0.000 0.000 0.350 75 F C 0.143 175.984 175.800 0.067 0.000 1.114 75 F CA -0.254 57.855 58.000 0.183 0.000 1.135 75 F CB 1.558 40.741 39.000 0.304 0.000 1.120 75 F HN 0.524 nan 8.300 nan 0.000 0.495 76 T N 6.552 120.808 114.554 -0.497 0.000 2.937 76 T HA 0.539 4.889 4.350 0.000 0.000 0.297 76 T C -1.970 172.349 174.700 -0.635 0.000 0.991 76 T CA -0.660 61.136 62.100 -0.508 0.000 0.990 76 T CB 0.867 69.570 68.868 -0.275 0.000 0.991 76 T HN 0.729 nan 8.240 nan 0.000 0.440 77 V N 4.815 124.314 119.914 -0.691 0.000 2.407 77 V HA 0.761 4.881 4.120 0.000 0.000 0.291 77 V C 0.820 176.485 176.094 -0.715 0.000 1.018 77 V CA 0.836 62.721 62.300 -0.692 0.000 0.842 77 V CB 0.483 31.806 31.823 -0.834 0.000 0.996 77 V HN 1.777 nan 8.190 nan 0.000 0.426 78 G N 4.474 112.892 108.800 -0.637 0.000 2.256 78 G HA2 0.097 4.057 3.960 0.000 0.000 0.272 78 G HA3 0.097 4.057 3.960 0.000 0.000 0.272 78 G C 1.397 176.067 174.900 -0.383 0.000 1.076 78 G CA 0.837 45.530 45.100 -0.679 0.000 0.882 78 G HN 2.562 nan 8.290 nan 0.000 0.497 79 G N -1.609 107.027 108.800 -0.274 0.000 2.347 79 G HA2 -0.164 3.796 3.960 0.000 0.000 0.247 79 G HA3 -0.164 3.796 3.960 0.000 0.000 0.247 79 G C 0.771 175.553 174.900 -0.198 0.000 1.037 79 G CA 0.824 45.809 45.100 -0.191 0.000 0.622 79 G HN 1.839 nan 8.290 nan 0.000 0.521 80 S N 1.242 116.800 115.700 -0.238 0.000 2.499 80 S HA 0.497 4.967 4.470 0.000 0.000 0.275 80 S C 0.026 174.492 174.600 -0.224 0.000 1.257 80 S CA -0.149 57.933 58.200 -0.198 0.000 1.050 80 S CB 1.471 64.567 63.200 -0.173 0.000 0.937 80 S HN 0.533 nan 8.310 nan 0.000 0.490 81 E N 3.642 123.731 120.200 -0.186 0.000 2.179 81 E HA 0.563 4.913 4.350 0.000 0.000 0.275 81 E C -1.121 175.378 176.600 -0.168 0.000 0.945 81 E CA -0.541 55.747 56.400 -0.188 0.000 0.792 81 E CB 1.053 30.646 29.700 -0.178 0.000 1.125 81 E HN 0.581 nan 8.360 nan 0.000 0.397 82 I N 3.871 124.338 120.570 -0.171 0.000 2.740 82 I HA 0.339 4.509 4.170 0.000 0.000 0.303 82 I C -1.680 174.264 176.117 -0.288 0.000 1.044 82 I CA -1.126 60.041 61.300 -0.222 0.000 1.064 82 I CB 1.520 39.389 38.000 -0.218 0.000 1.249 82 I HN 0.491 nan 8.210 nan 0.000 0.433 83 L N 6.383 127.377 121.223 -0.381 0.000 2.356 83 L HA 0.458 4.798 4.340 0.000 0.000 0.277 83 L C -1.251 175.331 176.870 -0.479 0.000 0.996 83 L CA -0.054 54.579 54.840 -0.345 0.000 0.822 83 L CB 1.460 43.391 42.059 -0.214 0.000 1.256 83 L HN 0.321 nan 8.230 nan 0.000 0.413 84 F N 2.754 122.613 119.950 -0.151 0.000 2.307 84 F HA 0.358 4.885 4.527 0.000 0.000 0.369 84 F C 0.729 176.487 175.800 -0.070 0.000 1.076 84 F CA -0.896 57.010 58.000 -0.158 0.000 1.149 84 F CB 0.399 39.162 39.000 -0.395 0.000 1.410 84 F HN 0.428 nan 8.300 nan 0.000 0.481 85 E N 1.607 121.847 120.200 0.067 0.000 2.437 85 E HA 0.265 4.615 4.350 0.000 0.000 0.263 85 E C -0.671 175.977 176.600 0.080 0.000 1.030 85 E CA 0.002 56.412 56.400 0.017 0.000 0.934 85 E CB 1.443 31.135 29.700 -0.014 0.000 0.943 85 E HN 0.197 nan 8.360 nan 0.000 0.444 86 V N 4.183 124.122 119.914 0.043 0.000 2.559 86 V HA 0.083 4.203 4.120 0.000 0.000 0.289 86 V C -1.423 174.718 176.094 0.078 0.000 1.036 86 V CA -1.009 61.357 62.300 0.109 0.000 0.887 86 V CB 1.554 33.500 31.823 0.205 0.000 1.022 86 V HN 0.691 nan 8.190 nan 0.000 0.442 87 P HA -0.054 nan 4.420 nan 0.000 0.210 87 P C 0.414 177.760 177.300 0.077 0.000 1.192 87 P CA 0.726 63.857 63.100 0.051 0.000 0.913 87 P CB 0.665 32.388 31.700 0.038 0.000 0.774 88 E N 0.741 120.989 120.200 0.081 0.000 2.044 88 E HA 0.292 4.642 4.350 0.000 0.000 0.282 88 E C -0.800 175.864 176.600 0.107 0.000 1.031 88 E CA -0.583 55.867 56.400 0.083 0.000 0.824 88 E CB 0.861 30.598 29.700 0.062 0.000 1.076 88 E HN -0.156 nan 8.360 nan 0.000 0.395 89 V N 4.452 124.443 119.914 0.129 0.000 2.583 89 V HA 0.270 4.390 4.120 0.000 0.000 0.287 89 V C -0.280 175.860 176.094 0.076 0.000 1.051 89 V CA 0.213 62.587 62.300 0.125 0.000 1.010 89 V CB 1.642 33.569 31.823 0.173 0.000 0.988 89 V HN 0.734 nan 8.190 nan 0.000 0.478 90 T N 5.232 119.815 114.554 0.050 0.000 2.812 90 T HA 0.355 4.705 4.350 0.000 0.000 0.282 90 T C -0.795 173.929 174.700 0.040 0.000 0.990 90 T CA -0.313 61.813 62.100 0.044 0.000 0.960 90 T CB 1.341 70.231 68.868 0.038 0.000 0.948 90 T HN 0.953 nan 8.240 nan 0.000 0.438 91 V N 5.363 125.316 119.914 0.065 0.000 2.397 91 V HA 0.731 4.851 4.120 0.000 0.000 0.262 91 V C -0.075 176.102 176.094 0.138 0.000 1.047 91 V CA 0.777 63.148 62.300 0.118 0.000 1.003 91 V CB -0.833 31.067 31.823 0.128 0.000 1.037 91 V HN 1.218 nan 8.190 nan 0.000 0.480 92 A N 6.525 129.424 122.820 0.131 0.000 2.571 92 A HA 0.685 5.005 4.320 0.000 0.000 0.296 92 A C -3.263 174.155 177.584 -0.276 0.000 1.005 92 A CA -1.077 50.889 52.037 -0.118 0.000 0.682 92 A CB 0.947 19.888 19.000 -0.099 0.000 1.292 92 A HN 0.613 nan 8.150 nan 0.000 0.420 93 P HA 0.324 nan 4.420 nan 0.000 0.265 93 P C -0.411 176.703 177.300 -0.310 0.000 1.193 93 P CA 0.177 63.020 63.100 -0.428 0.000 0.765 93 P CB 0.857 32.383 31.700 -0.290 0.000 0.823 94 V N 3.460 123.082 119.914 -0.488 0.000 2.823 94 V HA 0.571 4.691 4.120 0.000 0.000 0.312 94 V C -1.367 174.399 176.094 -0.547 0.000 1.072 94 V CA -0.802 61.225 62.300 -0.456 0.000 0.937 94 V CB 1.971 33.508 31.823 -0.477 0.000 1.013 94 V HN 0.624 nan 8.190 nan 0.000 0.430 95 H N 5.919 124.658 119.070 -0.552 0.000 2.489 95 H HA 0.767 5.323 4.556 0.000 0.000 0.343 95 H C -0.522 174.479 175.328 -0.545 0.000 1.086 95 H CA -0.242 55.352 56.048 -0.757 0.000 1.198 95 H CB 1.606 30.819 29.762 -0.915 0.000 1.490 95 H HN 0.930 nan 8.280 nan 0.000 0.504 96 I N 1.691 121.644 120.570 -1.028 0.000 2.785 96 I HA 0.649 4.819 4.170 0.000 0.000 0.302 96 I C -1.320 174.247 176.117 -0.917 0.000 1.069 96 I CA -0.935 59.850 61.300 -0.857 0.000 1.045 96 I CB 2.122 39.681 38.000 -0.736 0.000 1.236 96 I HN 0.557 nan 8.210 nan 0.000 0.429 97 c N 2.736 120.883 118.600 -0.756 0.000 2.516 97 c HA 0.757 5.327 4.570 0.000 0.000 0.338 97 c C 0.039 173.783 174.090 -0.577 0.000 1.132 97 c CA -0.199 55.774 56.329 -0.593 0.000 1.310 97 c CB 1.527 43.718 42.510 -0.532 0.000 1.898 97 c HN 0.903 nan 8.230 nan 0.000 0.452 98 T N 1.990 116.235 114.554 -0.515 0.000 2.900 98 T HA 0.876 5.226 4.350 0.000 0.000 0.295 98 T C -0.703 173.764 174.700 -0.387 0.000 1.044 98 T CA -0.155 61.642 62.100 -0.505 0.000 0.995 98 T CB 1.329 69.801 68.868 -0.661 0.000 1.072 98 T HN 1.022 nan 8.240 nan 0.000 0.473 99 S N 2.881 118.365 115.700 -0.361 0.000 2.541 99 S HA 0.737 5.207 4.470 0.000 0.000 0.271 99 S C -1.734 172.717 174.600 -0.248 0.000 1.133 99 S CA -1.019 56.948 58.200 -0.388 0.000 0.876 99 S CB 1.400 64.431 63.200 -0.281 0.000 1.105 99 S HN 0.947 nan 8.310 nan 0.000 0.470 100 W N 2.021 122.938 121.300 -0.638 0.000 2.915 100 W HA 0.698 5.359 4.660 0.000 0.000 0.337 100 W C -1.394 175.032 176.519 -0.154 0.000 1.102 100 W CA -0.481 56.699 57.345 -0.275 0.000 1.224 100 W CB 1.477 30.855 29.460 -0.138 0.000 1.416 100 W HN 0.935 nan 8.180 nan 0.000 0.503 101 E N 4.371 124.025 120.200 -0.910 0.000 2.220 101 E HA 0.201 4.551 4.350 0.000 0.000 0.256 101 E C 0.199 176.089 176.600 -1.184 0.000 0.881 101 E CA -0.148 55.714 56.400 -0.896 0.000 0.766 101 E CB 2.201 31.672 29.700 -0.383 0.000 1.187 101 E HN 0.519 nan 8.360 nan 0.000 0.419 102 S N 3.512 118.350 115.700 -1.436 0.000 2.359 102 S HA -0.261 4.209 4.470 0.000 0.000 0.223 102 S C 1.908 176.361 174.600 -0.245 0.000 1.039 102 S CA 2.032 59.830 58.200 -0.670 0.000 1.042 102 S CB -0.254 62.813 63.200 -0.223 0.000 0.915 102 S HN 0.689 nan 8.310 nan 0.000 0.439 103 A N 0.154 122.853 122.820 -0.202 0.000 2.159 103 A HA -0.128 4.192 4.320 0.000 0.000 0.222 103 A C 2.157 179.696 177.584 -0.075 0.000 1.163 103 A CA 2.530 54.510 52.037 -0.095 0.000 0.664 103 A CB -0.582 18.370 19.000 -0.080 0.000 0.803 103 A HN 0.926 nan 8.150 nan 0.000 0.470 104 S N -5.000 110.632 115.700 -0.114 0.000 2.648 104 S HA 0.421 4.891 4.470 0.000 0.000 0.270 104 S C 1.325 175.905 174.600 -0.034 0.000 1.080 104 S CA 1.084 59.248 58.200 -0.060 0.000 1.159 104 S CB -0.171 62.992 63.200 -0.061 0.000 1.091 104 S HN 2.034 nan 8.310 nan 0.000 0.605 105 G N 1.813 110.560 108.800 -0.089 0.000 2.153 105 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 105 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 105 G C -0.063 174.883 174.900 0.077 0.000 0.994 105 G CA 0.333 45.462 45.100 0.049 0.000 0.698 105 G HN 0.633 nan 8.290 nan 0.000 0.521 106 I N 0.770 121.331 120.570 -0.016 0.000 2.337 106 I HA 0.394 4.564 4.170 0.000 0.000 0.291 106 I C 0.519 176.685 176.117 0.081 0.000 1.046 106 I CA -0.463 60.860 61.300 0.037 0.000 1.324 106 I CB 1.476 39.475 38.000 -0.003 0.000 1.409 106 I HN 0.010 nan 8.210 nan 0.000 0.494 107 V N 7.569 127.598 119.914 0.190 0.000 2.417 107 V HA 0.415 4.535 4.120 0.000 0.000 0.291 107 V C -0.217 175.988 176.094 0.184 0.000 1.024 107 V CA -0.237 62.213 62.300 0.249 0.000 0.861 107 V CB 1.736 33.845 31.823 0.476 0.000 0.985 107 V HN 0.740 nan 8.190 nan 0.000 0.436 108 E N 4.861 125.099 120.200 0.062 0.000 2.222 108 E HA 0.505 4.855 4.350 0.000 0.000 0.272 108 E C -1.707 174.831 176.600 -0.103 0.000 0.982 108 E CA -0.541 55.854 56.400 -0.008 0.000 0.842 108 E CB 2.422 32.205 29.700 0.139 0.000 1.144 108 E HN 0.667 nan 8.360 nan 0.000 0.397 109 F N 2.503 122.111 119.950 -0.570 0.000 2.745 109 F HA 0.317 4.844 4.527 0.000 0.000 0.343 109 F C -1.838 173.583 175.800 -0.631 0.000 1.196 109 F CA -0.620 56.945 58.000 -0.725 0.000 1.021 109 F CB 0.711 38.781 39.000 -1.550 0.000 1.297 109 F HN 0.405 nan 8.300 nan 0.000 0.486 110 W N 5.976 126.858 121.300 -0.697 0.000 2.433 110 W HA 0.708 5.368 4.660 0.000 0.000 0.315 110 W C -1.178 174.976 176.519 -0.609 0.000 1.087 110 W CA -1.081 55.951 57.345 -0.522 0.000 1.205 110 W CB 1.528 30.723 29.460 -0.441 0.000 1.288 110 W HN 0.170 nan 8.180 nan 0.000 0.504 111 V N 3.698 123.479 119.914 -0.221 0.000 2.487 111 V HA 0.194 4.314 4.120 0.000 0.000 0.298 111 V C -0.290 175.662 176.094 -0.236 0.000 1.028 111 V CA -1.123 61.036 62.300 -0.236 0.000 0.860 111 V CB 1.548 33.327 31.823 -0.073 0.000 0.991 111 V HN 0.637 nan 8.190 nan 0.000 0.427 112 D N 4.195 124.399 120.400 -0.326 0.000 2.701 112 D HA -0.205 4.435 4.640 0.000 0.000 0.235 112 D C 1.392 177.181 176.300 -0.852 0.000 1.155 112 D CA 1.876 55.573 54.000 -0.505 0.000 0.649 112 D CB -0.985 39.677 40.800 -0.229 0.000 1.050 112 D HN 1.444 nan 8.370 nan 0.000 0.425 113 G N -0.984 107.315 108.800 -0.836 0.000 2.234 113 G HA2 -0.386 3.574 3.960 0.000 0.000 0.260 113 G HA3 -0.386 3.574 3.960 0.000 0.000 0.260 113 G C 0.412 175.286 174.900 -0.044 0.000 0.987 113 G CA 0.828 45.580 45.100 -0.580 0.000 0.625 113 G HN 0.496 nan 8.290 nan 0.000 0.532 114 K N 1.685 122.040 120.400 -0.075 0.000 2.182 114 K HA 0.579 4.899 4.320 0.000 0.000 0.262 114 K C -2.452 174.027 176.600 -0.201 0.000 0.957 114 K CA -1.991 54.263 56.287 -0.055 0.000 0.842 114 K CB 2.549 34.998 32.500 -0.085 0.000 1.099 114 K HN 0.088 nan 8.250 nan 0.000 0.438 115 P HA 0.279 nan 4.420 nan 0.000 0.286 115 P C -1.070 175.877 177.300 -0.588 0.000 1.261 115 P CA -0.694 61.777 63.100 -1.049 0.000 0.821 115 P CB 1.122 31.670 31.700 -1.919 0.000 1.013 116 R N 1.167 121.343 120.500 -0.539 0.000 2.536 116 R HA 0.407 4.747 4.340 0.000 0.000 0.279 116 R C -0.076 176.083 176.300 -0.235 0.000 1.001 116 R CA -1.151 54.775 56.100 -0.289 0.000 1.027 116 R CB 0.419 30.565 30.300 -0.257 0.000 1.096 116 R HN 0.277 nan 8.270 nan 0.000 0.502 117 V N 2.711 122.576 119.914 -0.081 0.000 2.975 117 V HA -0.155 3.966 4.120 0.000 0.000 0.300 117 V C 1.388 177.501 176.094 0.032 0.000 1.186 117 V CA 0.720 63.004 62.300 -0.028 0.000 1.311 117 V CB -0.282 31.557 31.823 0.026 0.000 0.917 117 V HN 0.525 nan 8.190 nan 0.000 0.512 118 R N 3.228 123.732 120.500 0.007 0.000 2.615 118 R HA 0.529 4.869 4.340 0.000 0.000 0.270 118 R C -0.262 176.102 176.300 0.107 0.000 1.081 118 R CA -0.425 55.706 56.100 0.053 0.000 1.154 118 R CB 0.658 30.966 30.300 0.014 0.000 1.063 118 R HN 0.697 nan 8.270 nan 0.000 0.519 119 K N -0.102 120.384 120.400 0.143 0.000 2.495 119 K HA 0.297 4.617 4.320 0.000 0.000 0.268 119 K C -1.122 175.541 176.600 0.105 0.000 1.008 119 K CA -0.747 55.602 56.287 0.103 0.000 0.882 119 K CB 2.259 34.802 32.500 0.072 0.000 1.443 119 K HN 0.328 nan 8.250 nan 0.000 0.447 120 S N 1.019 116.763 115.700 0.073 0.000 2.454 120 S HA 0.684 5.154 4.470 0.000 0.000 0.306 120 S C -1.649 173.015 174.600 0.106 0.000 1.100 120 S CA -0.669 57.585 58.200 0.090 0.000 1.087 120 S CB 0.423 63.657 63.200 0.057 0.000 1.019 120 S HN 0.413 nan 8.310 nan 0.000 0.480 121 L N 4.531 125.863 121.223 0.183 0.000 2.565 121 L HA 0.507 4.847 4.340 0.000 0.000 0.261 121 L C -0.810 176.230 176.870 0.282 0.000 0.932 121 L CA -0.187 54.758 54.840 0.176 0.000 0.878 121 L CB 1.350 43.509 42.059 0.166 0.000 1.333 121 L HN 0.726 nan 8.230 nan 0.000 0.409 122 K N 2.835 123.335 120.400 0.166 0.000 4.040 122 K HA -0.225 4.095 4.320 0.000 0.000 0.279 122 K C -0.241 176.632 176.600 0.455 0.000 0.890 122 K CA 1.143 57.561 56.287 0.218 0.000 0.782 122 K CB -0.806 31.676 32.500 -0.029 0.000 1.613 122 K HN 0.758 nan 8.250 nan 0.000 0.440 123 K N -0.224 120.359 120.400 0.305 0.000 2.322 123 K HA 0.270 4.590 4.320 0.000 0.000 0.283 123 K C 1.151 177.902 176.600 0.251 0.000 1.042 123 K CA 0.681 57.119 56.287 0.251 0.000 0.958 123 K CB 0.940 33.520 32.500 0.134 0.000 0.984 123 K HN 0.415 nan 8.250 nan 0.000 0.473 124 G N 2.150 111.095 108.800 0.243 0.000 2.241 124 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 124 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 124 G C -0.031 175.035 174.900 0.276 0.000 0.998 124 G CA 0.242 45.462 45.100 0.200 0.000 0.621 124 G HN 0.713 nan 8.290 nan 0.000 0.519 125 Y N 1.948 122.437 120.300 0.315 0.000 2.341 125 Y HA 0.384 4.934 4.550 0.000 0.000 0.357 125 Y C 0.770 176.898 175.900 0.380 0.000 1.261 125 Y CA 1.765 60.049 58.100 0.307 0.000 1.547 125 Y CB 0.663 39.295 38.460 0.287 0.000 1.363 125 Y HN 0.225 nan 8.280 nan 0.000 0.692 126 T N 2.160 116.646 114.554 -0.113 0.000 3.548 126 T HA 0.275 4.625 4.350 0.000 0.000 0.329 126 T C -1.342 173.397 174.700 0.065 0.000 0.960 126 T CA -0.784 61.393 62.100 0.128 0.000 1.041 126 T CB 0.458 69.326 68.868 -0.000 0.000 1.065 126 T HN 0.441 nan 8.240 nan 0.000 0.459 127 V N 2.941 123.047 119.914 0.319 0.000 2.572 127 V HA 0.485 4.605 4.120 0.000 0.000 0.291 127 V C 1.452 177.653 176.094 0.178 0.000 1.039 127 V CA -0.100 62.339 62.300 0.230 0.000 1.055 127 V CB 0.989 32.839 31.823 0.044 0.000 0.969 127 V HN 1.050 nan 8.190 nan 0.000 0.482 128 G N 3.064 111.976 108.800 0.187 0.000 2.554 128 G HA2 0.364 4.324 3.960 0.000 0.000 0.238 128 G HA3 0.364 4.324 3.960 0.000 0.000 0.238 128 G C 0.847 175.876 174.900 0.215 0.000 1.259 128 G CA 0.250 45.448 45.100 0.164 0.000 0.843 128 G HN 1.033 nan 8.290 nan 0.000 0.582 129 A N 0.825 123.737 122.820 0.154 0.000 1.881 129 A HA 0.205 4.525 4.320 0.000 0.000 0.210 129 A C 1.388 179.039 177.584 0.111 0.000 1.239 129 A CA 0.943 53.076 52.037 0.159 0.000 0.629 129 A CB -0.436 18.635 19.000 0.118 0.000 0.906 129 A HN 0.784 nan 8.150 nan 0.000 0.460 130 E N 0.528 120.761 120.200 0.055 0.000 2.159 130 E HA 0.513 4.863 4.350 0.000 0.000 0.272 130 E C -0.286 176.276 176.600 -0.063 0.000 1.138 130 E CA 0.063 56.463 56.400 0.001 0.000 0.915 130 E CB 0.278 29.979 29.700 0.001 0.000 1.028 130 E HN 0.430 nan 8.360 nan 0.000 0.423 131 A N 3.146 125.868 122.820 -0.163 0.000 2.564 131 A HA 0.595 4.915 4.320 0.000 0.000 0.288 131 A C -0.874 176.506 177.584 -0.340 0.000 1.164 131 A CA -0.706 51.125 52.037 -0.344 0.000 0.712 131 A CB 2.137 20.649 19.000 -0.814 0.000 1.303 131 A HN 0.560 nan 8.150 nan 0.000 0.418 132 S N 0.541 116.021 115.700 -0.367 0.000 2.520 132 S HA 0.611 5.081 4.470 0.000 0.000 0.324 132 S C -0.794 173.609 174.600 -0.329 0.000 1.069 132 S CA -0.403 57.639 58.200 -0.264 0.000 1.121 132 S CB -0.560 62.527 63.200 -0.189 0.000 0.971 132 S HN 0.482 nan 8.310 nan 0.000 0.463 133 I N 5.495 125.903 120.570 -0.270 0.000 2.342 133 I HA 0.476 4.646 4.170 0.000 0.000 0.291 133 I C -0.098 175.929 176.117 -0.151 0.000 1.010 133 I CA -0.352 60.790 61.300 -0.263 0.000 1.308 133 I CB 1.101 39.037 38.000 -0.108 0.000 1.400 133 I HN 0.563 nan 8.210 nan 0.000 0.488 134 I N 6.553 126.999 120.570 -0.207 0.000 2.647 134 I HA 0.368 4.538 4.170 0.000 0.000 0.295 134 I C -1.157 174.937 176.117 -0.038 0.000 1.078 134 I CA -0.901 60.352 61.300 -0.078 0.000 1.048 134 I CB 2.381 40.297 38.000 -0.141 0.000 1.239 134 I HN 0.245 nan 8.210 nan 0.000 0.421 135 L N 3.893 125.170 121.223 0.090 0.000 2.329 135 L HA 0.650 4.990 4.340 0.000 0.000 0.279 135 L C 0.824 177.697 176.870 0.006 0.000 1.014 135 L CA 0.261 55.182 54.840 0.134 0.000 0.814 135 L CB 1.216 43.446 42.059 0.286 0.000 1.257 135 L HN 0.882 nan 8.230 nan 0.000 0.424 136 G N 1.362 110.060 108.800 -0.170 0.000 2.253 136 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 136 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 136 G C 0.363 175.082 174.900 -0.301 0.000 0.998 136 G CA -0.174 44.591 45.100 -0.558 0.000 0.621 136 G HN 0.467 nan 8.290 nan 0.000 0.524 137 Q N -0.203 119.521 119.800 -0.127 0.000 2.484 137 Q HA 0.528 4.868 4.340 0.000 0.000 0.285 137 Q C -1.005 174.969 176.000 -0.043 0.000 1.097 137 Q CA -0.714 55.044 55.803 -0.075 0.000 0.802 137 Q CB 1.751 30.445 28.738 -0.073 0.000 1.444 137 Q HN 0.387 nan 8.270 nan 0.000 0.429 138 E N 1.851 122.047 120.200 -0.007 0.000 2.055 138 E HA 0.169 4.519 4.350 0.000 0.000 0.274 138 E C -0.751 175.822 176.600 -0.045 0.000 0.949 138 E CA -0.082 56.333 56.400 0.026 0.000 0.775 138 E CB 0.915 30.688 29.700 0.121 0.000 1.097 138 E HN 0.455 nan 8.360 nan 0.000 0.404 150 Q N 1.177 121.055 119.800 0.130 0.000 2.140 150 Q HA 0.431 4.771 4.340 0.000 0.000 0.227 150 Q C 0.103 176.165 176.000 0.103 0.000 0.798 150 Q CA 0.034 55.931 55.803 0.157 0.000 0.987 150 Q CB 1.464 30.384 28.738 0.302 0.000 1.161 150 Q HN 0.334 nan 8.270 nan 0.000 0.480 151 S N 0.926 116.662 115.700 0.061 0.000 2.563 151 S HA 0.103 4.573 4.470 0.000 0.000 0.284 151 S C -0.177 174.390 174.600 -0.056 0.000 1.331 151 S CA -0.435 57.758 58.200 -0.012 0.000 1.047 151 S CB 0.298 63.492 63.200 -0.010 0.000 0.859 151 S HN 0.323 nan 8.310 nan 0.000 0.514 152 L N 6.020 127.123 121.223 -0.201 0.000 2.290 152 L HA 0.581 4.921 4.340 0.000 0.000 0.284 152 L C -0.975 175.770 176.870 -0.209 0.000 1.078 152 L CA 0.048 54.714 54.840 -0.290 0.000 0.815 152 L CB 1.063 42.887 42.059 -0.390 0.000 1.162 152 L HN 0.423 nan 8.230 nan 0.000 0.435 153 V N 6.740 126.578 119.914 -0.127 0.000 2.326 153 V HA 0.927 5.047 4.120 0.000 0.000 0.281 153 V C 0.507 176.622 176.094 0.034 0.000 1.015 153 V CA 0.446 62.759 62.300 0.022 0.000 0.823 153 V CB 0.098 31.929 31.823 0.012 0.000 1.009 153 V HN 1.148 nan 8.190 nan 0.000 0.436 154 G N 4.913 113.828 108.800 0.192 0.000 2.366 154 G HA2 0.143 4.103 3.960 0.000 0.000 0.190 154 G HA3 0.143 4.103 3.960 0.000 0.000 0.190 154 G C -1.979 173.118 174.900 0.328 0.000 1.299 154 G CA -0.602 44.590 45.100 0.153 0.000 1.056 154 G HN 0.521 nan 8.290 nan 0.000 0.468 155 D N -0.162 120.452 120.400 0.356 0.000 2.342 155 D HA 0.774 5.414 4.640 0.000 0.000 0.243 155 D C -0.483 176.202 176.300 0.643 0.000 1.019 155 D CA -0.144 54.146 54.000 0.484 0.000 0.864 155 D CB 2.600 43.661 40.800 0.436 0.000 1.315 155 D HN 0.667 nan 8.370 nan 0.000 0.468 156 I N 0.014 120.997 120.570 0.689 0.000 2.692 156 I HA 0.729 4.899 4.170 0.000 0.000 0.293 156 I C -0.874 175.610 176.117 0.611 0.000 1.200 156 I CA -0.140 61.539 61.300 0.632 0.000 1.036 156 I CB 1.598 39.945 38.000 0.578 0.000 1.258 156 I HN 0.520 nan 8.210 nan 0.000 0.421 157 G N 3.438 112.475 108.800 0.394 0.000 2.548 157 G HA2 0.220 4.180 3.960 0.000 0.000 0.301 157 G HA3 0.220 4.180 3.960 0.000 0.000 0.301 157 G C -0.657 173.882 174.900 -0.601 0.000 1.349 157 G CA -0.467 44.600 45.100 -0.055 0.000 0.792 157 G HN 0.800 nan 8.290 nan 0.000 0.481 158 N N -1.535 116.124 118.700 -1.736 0.000 2.735 158 N HA -0.193 4.547 4.740 0.000 0.000 0.248 158 N C 0.241 175.352 175.510 -0.666 0.000 1.083 158 N CA 0.815 53.144 53.050 -1.202 0.000 0.703 158 N CB -0.946 37.426 38.487 -0.192 0.000 1.005 158 N HN 1.236 nan 8.380 nan 0.000 0.550 159 V N -1.177 118.323 119.914 -0.689 0.000 2.614 159 V HA 0.526 4.646 4.120 0.000 0.000 0.291 159 V C 0.229 176.360 176.094 0.061 0.000 1.049 159 V CA -0.261 61.961 62.300 -0.131 0.000 1.038 159 V CB 1.406 33.312 31.823 0.139 0.000 0.980 159 V HN 0.230 nan 8.190 nan 0.000 0.481 160 N N 5.233 123.913 118.700 -0.033 0.000 2.484 160 N HA 0.521 5.261 4.740 0.000 0.000 0.269 160 N C -1.526 173.888 175.510 -0.160 0.000 1.237 160 N CA -0.588 52.383 53.050 -0.131 0.000 0.838 160 N CB 2.357 40.645 38.487 -0.333 0.000 1.593 160 N HN 0.832 nan 8.380 nan 0.000 0.485 161 M N 1.384 120.812 119.600 -0.287 0.000 2.277 161 M HA 0.421 4.901 4.480 0.000 0.000 0.282 161 M C -1.883 174.398 176.300 -0.032 0.000 1.074 161 M CA -0.532 54.779 55.300 0.018 0.000 0.954 161 M CB 2.244 34.920 32.600 0.126 0.000 1.672 161 M HN 0.500 nan 8.290 nan 0.000 0.471 162 W N 2.595 123.892 121.300 -0.005 0.000 2.639 162 W HA 0.292 4.952 4.660 0.000 0.000 0.347 162 W C 0.178 176.731 176.519 0.056 0.000 1.067 162 W CA -0.547 56.765 57.345 -0.056 0.000 1.218 162 W CB 1.474 30.635 29.460 -0.498 0.000 1.393 162 W HN 0.676 nan 8.180 nan 0.000 0.557 163 D N 0.153 120.813 120.400 0.435 0.000 2.370 163 D HA 0.077 4.717 4.640 0.000 0.000 0.230 163 D C -0.326 176.269 176.300 0.492 0.000 1.143 163 D CA 0.054 54.316 54.000 0.437 0.000 0.834 163 D CB -0.651 40.376 40.800 0.380 0.000 0.944 163 D HN 0.143 nan 8.370 nan 0.000 0.504 164 F N -2.476 117.626 119.950 0.253 0.000 2.662 164 F HA 0.603 5.130 4.527 0.000 0.000 0.312 164 F C -1.058 174.765 175.800 0.038 0.000 1.113 164 F CA -1.871 56.205 58.000 0.126 0.000 0.951 164 F CB 0.912 39.971 39.000 0.097 0.000 1.344 164 F HN -0.307 nan 8.300 nan 0.000 0.462 165 V N 3.705 123.664 119.914 0.075 0.000 2.415 165 V HA 0.149 4.269 4.120 0.000 0.000 0.267 165 V C 0.160 176.154 176.094 -0.166 0.000 1.042 165 V CA -0.298 61.930 62.300 -0.119 0.000 1.000 165 V CB 0.346 32.126 31.823 -0.071 0.000 1.015 165 V HN 0.569 nan 8.190 nan 0.000 0.478 166 L N 5.355 126.307 121.223 -0.452 0.000 2.485 166 L HA 0.177 4.517 4.340 0.000 0.000 0.275 166 L C 0.937 177.621 176.870 -0.310 0.000 1.207 166 L CA 0.894 55.436 54.840 -0.497 0.000 0.855 166 L CB 1.183 42.745 42.059 -0.828 0.000 1.114 166 L HN 0.915 nan 8.230 nan 0.000 0.485 167 S N 4.377 119.949 115.700 -0.215 0.000 2.617 167 S HA 0.415 4.885 4.470 0.000 0.000 0.269 167 S C -1.800 172.639 174.600 -0.267 0.000 1.292 167 S CA -0.995 57.115 58.200 -0.150 0.000 1.010 167 S CB 1.055 64.213 63.200 -0.071 0.000 0.944 167 S HN 0.524 nan 8.310 nan 0.000 0.536 168 P HA -0.126 nan 4.420 nan 0.000 0.214 168 P C 1.014 178.132 177.300 -0.302 0.000 1.163 168 P CA 1.358 64.270 63.100 -0.314 0.000 0.889 168 P CB -0.077 31.689 31.700 0.110 0.000 0.790 169 D N -0.414 119.899 120.400 -0.144 0.000 2.133 169 D HA -0.203 4.437 4.640 0.000 0.000 0.192 169 D C 1.849 178.058 176.300 -0.152 0.000 1.001 169 D CA 1.253 55.188 54.000 -0.108 0.000 0.844 169 D CB -0.357 40.410 40.800 -0.056 0.000 0.944 169 D HN 0.384 nan 8.370 nan 0.000 0.447 170 E N 0.415 120.502 120.200 -0.189 0.000 2.031 170 E HA -0.140 4.210 4.350 0.000 0.000 0.193 170 E C 2.551 178.963 176.600 -0.312 0.000 0.994 170 E CA 0.583 56.860 56.400 -0.206 0.000 0.800 170 E CB -0.168 29.390 29.700 -0.236 0.000 0.752 170 E HN 0.365 nan 8.360 nan 0.000 0.447 171 I N 1.871 122.140 120.570 -0.502 0.000 2.208 171 I HA -0.304 3.866 4.170 0.000 0.000 0.245 171 I C 2.614 178.477 176.117 -0.423 0.000 1.097 171 I CA 1.081 61.993 61.300 -0.646 0.000 1.363 171 I CB -0.628 36.659 38.000 -1.189 0.000 1.051 171 I HN 0.216 nan 8.210 nan 0.000 0.413 172 N N 0.535 119.033 118.700 -0.337 0.000 2.069 172 N HA -0.198 4.542 4.740 0.000 0.000 0.191 172 N C 1.777 177.254 175.510 -0.056 0.000 1.031 172 N CA 2.170 55.144 53.050 -0.127 0.000 0.852 172 N CB 0.051 38.495 38.487 -0.072 0.000 1.018 172 N HN 0.270 nan 8.380 nan 0.000 0.423 173 T N 1.386 115.894 114.554 -0.077 0.000 2.652 173 T HA -0.133 4.217 4.350 0.000 0.000 0.267 173 T C 1.986 176.686 174.700 -0.001 0.000 1.039 173 T CA 1.219 63.304 62.100 -0.024 0.000 1.153 173 T CB -0.248 68.623 68.868 0.004 0.000 0.863 173 T HN 0.167 nan 8.240 nan 0.000 0.428 174 I N 0.226 120.775 120.570 -0.035 0.000 2.151 174 I HA -0.208 3.962 4.170 0.000 0.000 0.243 174 I C 2.097 178.150 176.117 -0.107 0.000 1.080 174 I CA 1.416 62.687 61.300 -0.048 0.000 1.339 174 I CB -0.516 37.345 38.000 -0.232 0.000 1.039 174 I HN 0.269 nan 8.210 nan 0.000 0.409 175 Y N 0.626 120.738 120.300 -0.313 0.000 2.097 175 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 175 Y C 2.144 177.907 175.900 -0.229 0.000 1.152 175 Y CA 1.467 59.306 58.100 -0.436 0.000 1.136 175 Y CB -0.483 37.775 38.460 -0.335 0.000 0.975 175 Y HN 0.020 nan 8.280 nan 0.000 0.498 176 L N 0.741 121.798 121.223 -0.277 0.000 2.549 176 L HA 0.084 4.424 4.340 0.000 0.000 0.230 176 L C 1.600 178.371 176.870 -0.165 0.000 1.162 176 L CA 1.474 56.136 54.840 -0.297 0.000 0.834 176 L CB -1.674 40.300 42.059 -0.142 0.000 0.947 176 L HN 0.557 nan 8.230 nan 0.000 0.452 177 G N -0.777 107.978 108.800 -0.075 0.000 2.303 177 G HA2 -0.120 3.840 3.960 0.000 0.000 0.260 177 G HA3 -0.120 3.840 3.960 0.000 0.000 0.260 177 G C 0.569 175.526 174.900 0.094 0.000 1.106 177 G CA -0.009 45.121 45.100 0.049 0.000 0.900 177 G HN 0.682 nan 8.290 nan 0.000 0.495 178 G N -0.386 108.496 108.800 0.137 0.000 2.488 178 G HA2 0.788 4.748 3.960 0.000 0.000 0.318 178 G HA3 0.788 4.748 3.960 0.000 0.000 0.318 178 G C -2.200 172.816 174.900 0.193 0.000 1.188 178 G CA -1.299 43.874 45.100 0.122 0.000 0.944 178 G HN 0.216 nan 8.290 nan 0.000 0.495 179 P HA 0.361 nan 4.420 nan 0.000 0.276 179 P C -0.989 176.367 177.300 0.094 0.000 1.230 179 P CA -0.071 63.001 63.100 -0.048 0.000 0.776 179 P CB 0.503 32.176 31.700 -0.044 0.000 0.888 180 F N -1.296 118.751 119.950 0.162 0.000 2.561 180 F HA 0.585 5.112 4.527 0.000 0.000 0.313 180 F C -0.298 175.652 175.800 0.250 0.000 1.126 180 F CA -1.083 57.079 58.000 0.270 0.000 0.918 180 F CB 1.173 40.425 39.000 0.419 0.000 1.199 180 F HN -0.008 nan 8.300 nan 0.000 0.444 181 S N 4.268 120.218 115.700 0.416 0.000 2.921 181 S HA 0.458 4.928 4.470 0.000 0.000 0.244 181 S C -2.391 172.344 174.600 0.225 0.000 1.291 181 S CA -1.175 57.170 58.200 0.241 0.000 1.010 181 S CB -0.084 63.227 63.200 0.186 0.000 1.255 181 S HN 0.400 nan 8.310 nan 0.000 0.492 182 P HA 0.183 nan 4.420 nan 0.000 0.270 182 P C 0.196 177.357 177.300 -0.231 0.000 1.223 182 P CA -0.126 62.523 63.100 -0.751 0.000 0.785 182 P CB 0.414 31.671 31.700 -0.740 0.000 0.923 183 N N -0.136 118.467 118.700 -0.162 0.000 2.184 183 N HA 0.074 4.814 4.740 0.000 0.000 0.234 183 N C -0.053 175.501 175.510 0.074 0.000 1.282 183 N CA -0.080 53.002 53.050 0.054 0.000 0.877 183 N CB -0.136 38.472 38.487 0.202 0.000 1.184 183 N HN 0.153 nan 8.380 nan 0.000 0.510 184 V N -0.772 119.156 119.914 0.023 0.000 3.177 184 V HA 0.390 4.510 4.120 0.000 0.000 0.219 184 V C -0.756 175.392 176.094 0.090 0.000 1.344 184 V CA 0.182 62.539 62.300 0.095 0.000 1.324 184 V CB 0.476 32.390 31.823 0.151 0.000 1.165 184 V HN 0.090 nan 8.190 nan 0.000 0.510 185 L N 2.499 123.746 121.223 0.040 0.000 2.415 185 L HA 0.605 4.945 4.340 0.000 0.000 0.268 185 L C -0.894 176.004 176.870 0.048 0.000 0.984 185 L CA -0.107 54.794 54.840 0.102 0.000 0.853 185 L CB 1.206 43.375 42.059 0.184 0.000 1.215 185 L HN 0.212 nan 8.230 nan 0.000 0.419 186 N N 2.515 121.277 118.700 0.102 0.000 2.446 186 N HA 0.104 4.844 4.740 0.000 0.000 0.265 186 N C 0.582 176.245 175.510 0.255 0.000 0.975 186 N CA -0.429 52.702 53.050 0.136 0.000 0.928 186 N CB 1.069 39.598 38.487 0.070 0.000 1.160 186 N HN 0.673 nan 8.380 nan 0.000 0.495 187 W N 4.161 125.542 121.300 0.136 0.000 2.374 187 W HA -0.079 4.581 4.660 0.000 0.000 0.288 187 W C 0.991 177.575 176.519 0.109 0.000 1.218 187 W CA 0.674 58.109 57.345 0.151 0.000 1.245 187 W CB 0.367 29.954 29.460 0.213 0.000 1.126 187 W HN 0.578 nan 8.180 nan 0.000 0.545 188 R N -0.227 120.387 120.500 0.189 0.000 2.280 188 R HA -0.004 4.336 4.340 0.000 0.000 0.207 188 R C 0.699 176.993 176.300 -0.010 0.000 1.043 188 R CA 0.946 57.073 56.100 0.044 0.000 1.006 188 R CB -0.052 30.262 30.300 0.023 0.000 0.885 188 R HN -0.020 nan 8.270 nan 0.000 0.467 189 A N 0.794 123.620 122.820 0.010 0.000 3.234 189 A HA 0.203 4.523 4.320 0.000 0.000 0.247 189 A C -0.776 176.828 177.584 0.032 0.000 0.938 189 A CA -0.594 51.449 52.037 0.009 0.000 1.039 189 A CB 0.245 19.257 19.000 0.020 0.000 1.197 189 A HN 0.071 nan 8.150 nan 0.000 0.498 190 L N 0.415 121.643 121.223 0.008 0.000 2.426 190 L HA 0.381 4.721 4.340 0.000 0.000 0.271 190 L C 0.361 177.325 176.870 0.157 0.000 1.169 190 L CA 0.701 55.590 54.840 0.082 0.000 0.836 190 L CB 0.698 42.743 42.059 -0.023 0.000 1.112 190 L HN 0.312 nan 8.230 nan 0.000 0.465 191 K N 4.401 124.911 120.400 0.183 0.000 2.521 191 K HA 0.320 4.640 4.320 0.000 0.000 0.248 191 K C -1.530 175.187 176.600 0.195 0.000 0.978 191 K CA -0.546 55.813 56.287 0.120 0.000 0.947 191 K CB 0.801 33.341 32.500 0.066 0.000 1.165 191 K HN 0.582 nan 8.250 nan 0.000 0.445 192 Y N -0.311 120.021 120.300 0.052 0.000 2.773 192 Y HA 0.637 5.187 4.550 0.000 0.000 0.323 192 Y C -0.967 174.946 175.900 0.022 0.000 1.183 192 Y CA -1.398 56.736 58.100 0.057 0.000 1.144 192 Y CB 1.208 39.730 38.460 0.103 0.000 1.340 192 Y HN 0.340 nan 8.280 nan 0.000 0.531 193 E N 1.264 121.545 120.200 0.134 0.000 2.378 193 E HA 0.486 4.836 4.350 0.000 0.000 0.282 193 E C -1.858 174.764 176.600 0.037 0.000 0.910 193 E CA -0.561 55.836 56.400 -0.005 0.000 0.816 193 E CB 1.826 31.521 29.700 -0.007 0.000 1.359 193 E HN 0.670 nan 8.360 nan 0.000 0.397 194 V N 2.854 122.789 119.914 0.034 0.000 3.264 194 V HA 0.390 4.510 4.120 0.000 0.000 0.304 194 V C -0.032 175.918 176.094 -0.241 0.000 1.086 194 V CA -0.227 62.018 62.300 -0.091 0.000 1.090 194 V CB 1.374 33.188 31.823 -0.015 0.000 1.112 194 V HN 0.768 nan 8.190 nan 0.000 0.472 195 Q N 0.218 119.787 119.800 -0.385 0.000 2.548 195 Q HA 0.514 4.854 4.340 0.000 0.000 0.232 195 Q C -0.501 175.273 176.000 -0.376 0.000 0.838 195 Q CA 0.755 56.298 55.803 -0.434 0.000 1.032 195 Q CB 1.116 29.435 28.738 -0.699 0.000 1.548 195 Q HN 1.521 nan 8.270 nan 0.000 0.479 196 G N 2.468 111.133 108.800 -0.224 0.000 2.428 196 G HA2 -0.158 3.802 3.960 0.000 0.000 0.202 196 G HA3 -0.158 3.802 3.960 0.000 0.000 0.202 196 G C -1.140 173.641 174.900 -0.200 0.000 1.247 196 G CA -0.405 44.605 45.100 -0.150 0.000 1.020 196 G HN 0.531 nan 8.290 nan 0.000 0.529 197 E N -0.032 120.076 120.200 -0.153 0.000 1.856 197 E HA 0.486 4.836 4.350 0.000 0.000 0.263 197 E C -0.090 176.276 176.600 -0.390 0.000 1.137 197 E CA 0.241 56.480 56.400 -0.270 0.000 1.007 197 E CB 0.634 30.309 29.700 -0.042 0.000 1.117 197 E HN 1.606 nan 8.360 nan 0.000 0.438 198 V N 3.700 123.193 119.914 -0.702 0.000 2.668 198 V HA 0.643 4.763 4.120 0.000 0.000 0.304 198 V C -1.514 174.138 176.094 -0.735 0.000 1.071 198 V CA -0.627 61.295 62.300 -0.631 0.000 0.894 198 V CB 0.708 32.249 31.823 -0.471 0.000 1.008 198 V HN 0.343 nan 8.190 nan 0.000 0.425 199 F N 2.184 122.076 119.950 -0.096 0.000 2.613 199 F HA 0.814 5.341 4.527 0.000 0.000 0.342 199 F C 0.595 176.401 175.800 0.010 0.000 1.066 199 F CA -0.947 57.042 58.000 -0.019 0.000 1.002 199 F CB 2.069 41.053 39.000 -0.027 0.000 1.319 199 F HN 0.397 nan 8.300 nan 0.000 0.495 200 T N 2.260 116.946 114.554 0.219 0.000 2.809 200 T HA 0.492 4.842 4.350 0.000 0.000 0.296 200 T C -0.545 174.165 174.700 0.016 0.000 1.015 200 T CA -0.777 61.352 62.100 0.048 0.000 0.954 200 T CB 0.677 69.551 68.868 0.009 0.000 0.950 200 T HN 0.210 nan 8.240 nan 0.000 0.450 201 K N 2.834 123.214 120.400 -0.034 0.000 2.444 201 K HA 0.588 4.908 4.320 0.000 0.000 0.252 201 K C -2.966 173.569 176.600 -0.108 0.000 0.993 201 K CA -2.772 53.478 56.287 -0.060 0.000 0.847 201 K CB 1.275 33.741 32.500 -0.057 0.000 1.340 201 K HN 0.166 nan 8.250 nan 0.000 0.446 202 P HA 0.008 nan 4.420 nan 0.000 0.268 202 P C -0.507 176.642 177.300 -0.251 0.000 1.204 202 P CA -0.093 62.915 63.100 -0.153 0.000 0.768 202 P CB 0.260 31.885 31.700 -0.125 0.000 0.842 203 Q N 2.308 121.887 119.800 -0.367 0.000 2.364 203 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 203 Q C -0.038 175.546 176.000 -0.694 0.000 0.999 203 Q CA -0.085 55.267 55.803 -0.753 0.000 0.886 203 Q CB 0.347 28.460 28.738 -1.041 0.000 1.243 203 Q HN 0.329 nan 8.270 nan 0.000 0.415 204 L N 0.906 121.674 121.223 -0.759 0.000 2.162 204 L HA 0.079 4.419 4.340 0.000 0.000 0.205 204 L C 0.680 177.373 176.870 -0.296 0.000 1.086 204 L CA 0.299 54.923 54.840 -0.360 0.000 0.778 204 L CB -0.334 41.668 42.059 -0.095 0.000 0.928 204 L HN 0.743 nan 8.230 nan 0.000 0.446 205 W N 1.118 122.320 121.300 -0.163 0.000 2.202 205 W HA 0.483 5.143 4.660 0.000 0.000 0.332 205 W C -2.072 174.315 176.519 -0.220 0.000 1.263 205 W CA -2.572 54.630 57.345 -0.239 0.000 1.223 205 W CB -1.235 27.998 29.460 -0.379 0.000 1.128 205 W HN -0.259 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 206 P CB 0.000 31.688 31.700 -0.020 0.000 0.726