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 3hmk_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQYDISFADV EKAHLNIQDS VHLTPVLTSS ILNQIAGRNL FFKCELFQKT DATA SEQUENCE GSFKIRGALN AIRGLIPDTL EGKPKAVVTH SSGNHGQALT YAAKLEGIPA DATA SEQUENCE YIVVPQTAPN CKKLAIQAYG ASIVYSEPSD ESRENVAQRI IQETEGILVH DATA SEQUENCE PNQEPAVIAG QGTIALEVLN QVPLVDALVV PVGGGGMVAG IAITIKTLKP DATA SEQUENCE SVKVYAAEPS NADDCYQSKL KGELTPNLHP PETIADGVKS SIGLNTWPII DATA SEQUENCE RDLVDDVFTV TEDEIKYATQ LVWERMKLLI EPTAGVGLAA VLSQHFQTVS DATA SEQUENCE PEVKNICIVL SGGNVDLTSL S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.225 177.584 -0.599 0.000 1.274 3 A CA 0.000 51.801 52.037 -0.394 0.000 0.836 3 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 4 Q N 0.017 119.352 119.800 -0.774 0.000 2.292 4 Q HA 0.697 5.037 4.340 -0.000 0.000 0.270 4 Q C -1.631 174.002 176.000 -0.611 0.000 1.024 4 Q CA -0.393 55.077 55.803 -0.556 0.000 0.768 4 Q CB 0.945 29.533 28.738 -0.250 0.000 1.250 4 Q HN 0.402 nan 8.270 nan 0.000 0.447 5 Y N 1.095 121.390 120.300 -0.010 0.000 2.675 5 Y HA 0.355 4.905 4.550 0.000 0.000 0.328 5 Y C 0.619 176.521 175.900 0.004 0.000 1.092 5 Y CA -1.140 56.953 58.100 -0.010 0.000 1.190 5 Y CB 1.091 39.541 38.460 -0.015 0.000 1.350 5 Y HN 0.623 nan 8.280 nan 0.000 0.525 6 D N 0.369 120.885 120.400 0.192 0.000 2.312 6 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 6 D C -0.107 176.251 176.300 0.096 0.000 0.964 6 D CA 1.154 55.219 54.000 0.108 0.000 0.877 6 D CB 0.006 40.859 40.800 0.088 0.000 0.924 6 D HN 0.451 nan 8.370 nan 0.000 0.515 7 I N -3.001 117.640 120.570 0.118 0.000 2.892 7 I HA 0.564 4.734 4.170 -0.000 0.000 0.306 7 I C -0.191 176.004 176.117 0.129 0.000 1.078 7 I CA -1.032 60.325 61.300 0.096 0.000 1.032 7 I CB 2.326 40.367 38.000 0.069 0.000 1.229 7 I HN -0.235 nan 8.210 nan 0.000 0.435 8 S N 2.855 118.619 115.700 0.106 0.000 2.759 8 S HA 0.475 4.945 4.470 -0.000 0.000 0.310 8 S C 0.454 175.142 174.600 0.146 0.000 1.123 8 S CA -0.545 57.738 58.200 0.139 0.000 0.959 8 S CB 1.334 64.601 63.200 0.112 0.000 1.172 8 S HN 0.792 nan 8.310 nan 0.000 0.539 9 F N 1.437 121.410 119.950 0.039 0.000 2.216 9 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 9 F C 2.379 178.194 175.800 0.026 0.000 1.085 9 F CA 1.482 59.496 58.000 0.024 0.000 1.326 9 F CB -0.944 38.065 39.000 0.015 0.000 1.027 9 F HN 0.741 nan 8.300 nan 0.000 0.497 10 A N 0.085 122.877 122.820 -0.047 0.000 1.933 10 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 10 A C 2.003 179.501 177.584 -0.143 0.000 1.175 10 A CA 1.933 53.894 52.037 -0.126 0.000 0.628 10 A CB -0.961 18.040 19.000 0.001 0.000 0.814 10 A HN 0.432 nan 8.150 nan 0.000 0.444 11 D N -0.096 120.258 120.400 -0.076 0.000 2.123 11 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 11 D C 2.082 178.330 176.300 -0.086 0.000 0.992 11 D CA 1.579 55.548 54.000 -0.051 0.000 0.833 11 D CB -0.469 40.330 40.800 -0.002 0.000 0.954 11 D HN 0.264 nan 8.370 nan 0.000 0.455 12 V N 1.413 121.237 119.914 -0.151 0.000 2.343 12 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 12 V C 2.336 178.313 176.094 -0.196 0.000 1.051 12 V CA 1.551 63.755 62.300 -0.159 0.000 1.036 12 V CB -0.471 31.249 31.823 -0.172 0.000 0.654 12 V HN 0.195 nan 8.190 nan 0.000 0.451 13 E N 0.135 120.112 120.200 -0.372 0.000 2.110 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 13 E C 2.305 178.863 176.600 -0.071 0.000 0.988 13 E CA 1.130 57.377 56.400 -0.254 0.000 0.804 13 E CB -0.146 29.337 29.700 -0.362 0.000 0.745 13 E HN 0.588 nan 8.360 nan 0.000 0.458 14 K N 0.555 120.905 120.400 -0.083 0.000 2.057 14 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 14 K C 2.244 178.834 176.600 -0.017 0.000 1.050 14 K CA 0.894 57.159 56.287 -0.037 0.000 0.935 14 K CB -0.121 32.358 32.500 -0.035 0.000 0.715 14 K HN 0.020 nan 8.250 nan 0.000 0.439 15 A N 1.311 124.124 122.820 -0.011 0.000 1.892 15 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 15 A C 1.994 179.599 177.584 0.035 0.000 1.188 15 A CA 2.136 54.181 52.037 0.014 0.000 0.631 15 A CB -0.917 18.098 19.000 0.024 0.000 0.822 15 A HN 0.439 nan 8.150 nan 0.000 0.447 16 H N -0.598 118.448 119.070 -0.039 0.000 2.290 16 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 16 H C 1.700 177.019 175.328 -0.015 0.000 1.087 16 H CA 2.071 58.105 56.048 -0.023 0.000 1.291 16 H CB -0.380 29.361 29.762 -0.035 0.000 1.369 16 H HN 0.277 nan 8.280 nan 0.000 0.492 17 L N 0.630 121.764 121.223 -0.148 0.000 2.079 17 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 17 L C 2.094 178.883 176.870 -0.135 0.000 1.081 17 L CA 1.572 56.308 54.840 -0.173 0.000 0.752 17 L CB -0.782 41.239 42.059 -0.063 0.000 0.896 17 L HN 0.386 nan 8.230 nan 0.000 0.433 18 N N -0.365 118.286 118.700 -0.081 0.000 2.120 18 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 18 N C 1.722 177.198 175.510 -0.056 0.000 1.024 18 N CA 1.871 54.890 53.050 -0.052 0.000 0.852 18 N CB -0.060 38.413 38.487 -0.023 0.000 1.003 18 N HN 0.599 nan 8.380 nan 0.000 0.424 19 I N -1.566 118.965 120.570 -0.065 0.000 4.181 19 I HA 0.117 4.287 4.170 -0.000 0.000 0.331 19 I C 1.882 177.965 176.117 -0.056 0.000 1.312 19 I CA -0.098 61.179 61.300 -0.038 0.000 1.146 19 I CB -0.142 37.862 38.000 0.006 0.000 1.074 19 I HN -0.058 nan 8.210 nan 0.000 0.402 20 Q N 2.542 122.258 119.800 -0.140 0.000 2.181 20 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 20 Q C 1.238 177.202 176.000 -0.060 0.000 0.980 20 Q CA 2.140 57.857 55.803 -0.144 0.000 0.862 20 Q CB -0.709 27.791 28.738 -0.397 0.000 0.905 20 Q HN 0.694 nan 8.270 nan 0.000 0.429 21 D N 0.096 120.461 120.400 -0.059 0.000 2.363 21 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 21 D C 0.768 177.063 176.300 -0.010 0.000 0.994 21 D CA 0.681 54.666 54.000 -0.026 0.000 0.890 21 D CB 0.191 40.972 40.800 -0.030 0.000 0.906 21 D HN 0.214 nan 8.370 nan 0.000 0.530 22 S N -0.845 114.848 115.700 -0.012 0.000 2.733 22 S HA 0.223 4.693 4.470 -0.000 0.000 0.247 22 S C 0.347 174.936 174.600 -0.020 0.000 1.043 22 S CA -0.137 58.061 58.200 -0.003 0.000 1.066 22 S CB 1.247 64.447 63.200 0.001 0.000 1.045 22 S HN 0.343 nan 8.310 nan 0.000 0.586 23 V N -0.202 119.697 119.914 -0.025 0.000 2.864 23 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 23 V C -0.854 175.234 176.094 -0.008 0.000 1.073 23 V CA -1.070 61.193 62.300 -0.061 0.000 0.956 23 V CB 0.919 32.745 31.823 0.005 0.000 1.023 23 V HN 0.307 nan 8.190 nan 0.000 0.435 24 H N 2.119 121.226 119.070 0.062 0.000 2.683 24 H HA 0.403 4.959 4.556 -0.000 0.000 0.339 24 H C -0.040 175.339 175.328 0.085 0.000 1.081 24 H CA -0.330 55.758 56.048 0.067 0.000 1.432 24 H CB 1.506 31.311 29.762 0.070 0.000 1.462 24 H HN 0.685 nan 8.280 nan 0.000 0.557 25 L N 4.564 125.917 121.223 0.216 0.000 2.401 25 L HA 0.079 4.419 4.340 -0.000 0.000 0.283 25 L C 0.282 177.243 176.870 0.152 0.000 1.151 25 L CA -0.523 54.413 54.840 0.159 0.000 0.942 25 L CB -0.251 41.883 42.059 0.126 0.000 1.283 25 L HN 0.736 nan 8.230 nan 0.000 0.442 26 T N 2.761 117.420 114.554 0.174 0.000 2.919 26 T HA 0.354 4.703 4.350 -0.000 0.000 0.302 26 T C -2.290 172.509 174.700 0.166 0.000 1.031 26 T CA -1.440 60.774 62.100 0.191 0.000 1.127 26 T CB 0.829 69.831 68.868 0.223 0.000 0.952 26 T HN 0.349 nan 8.240 nan 0.000 0.540 27 P HA 0.294 nan 4.420 nan 0.000 0.274 27 P C -0.758 176.648 177.300 0.177 0.000 1.246 27 P CA -0.601 62.598 63.100 0.165 0.000 0.795 27 P CB 0.666 32.468 31.700 0.171 0.000 1.006 28 V N 2.661 122.673 119.914 0.164 0.000 2.370 28 V HA 0.296 4.416 4.120 -0.000 0.000 0.283 28 V C 0.559 176.782 176.094 0.216 0.000 1.023 28 V CA -0.424 61.995 62.300 0.198 0.000 0.857 28 V CB 0.794 32.738 31.823 0.201 0.000 0.985 28 V HN 0.350 nan 8.190 nan 0.000 0.443 29 L N 4.541 125.904 121.223 0.234 0.000 2.322 29 L HA 0.827 5.167 4.340 -0.000 0.000 0.269 29 L C 0.260 177.264 176.870 0.223 0.000 1.012 29 L CA -0.470 54.485 54.840 0.192 0.000 0.815 29 L CB 2.460 44.605 42.059 0.144 0.000 1.295 29 L HN 0.744 nan 8.230 nan 0.000 0.438 30 T N -2.128 112.497 114.554 0.119 0.000 2.906 30 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 30 T C -0.671 174.045 174.700 0.026 0.000 1.075 30 T CA -0.821 61.315 62.100 0.059 0.000 1.005 30 T CB 1.955 70.761 68.868 -0.104 0.000 1.136 30 T HN 0.484 nan 8.240 nan 0.000 0.498 31 S N 0.252 115.968 115.700 0.026 0.000 2.736 31 S HA 0.435 4.904 4.470 -0.000 0.000 0.285 31 S C 1.133 175.723 174.600 -0.017 0.000 1.163 31 S CA -0.064 58.128 58.200 -0.014 0.000 1.025 31 S CB 1.144 64.309 63.200 -0.057 0.000 1.030 31 S HN 1.058 nan 8.310 nan 0.000 0.486 32 S N 5.323 121.007 115.700 -0.027 0.000 2.402 32 S HA -0.058 4.412 4.470 -0.000 0.000 0.229 32 S C 1.771 176.360 174.600 -0.018 0.000 1.021 32 S CA 0.450 58.634 58.200 -0.027 0.000 0.974 32 S CB -0.394 62.793 63.200 -0.021 0.000 0.800 32 S HN 0.770 nan 8.310 nan 0.000 0.484 33 I N 0.744 121.304 120.570 -0.017 0.000 2.353 33 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 33 I C 1.864 177.975 176.117 -0.010 0.000 1.119 33 I CA 0.990 62.282 61.300 -0.013 0.000 1.417 33 I CB -0.593 37.397 38.000 -0.016 0.000 1.078 33 I HN 0.264 nan 8.210 nan 0.000 0.421 34 L N 1.398 122.616 121.223 -0.008 0.000 2.093 34 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 34 L C 2.184 179.067 176.870 0.022 0.000 1.085 34 L CA 1.463 56.312 54.840 0.016 0.000 0.755 34 L CB -1.552 40.540 42.059 0.055 0.000 0.904 34 L HN 0.247 nan 8.230 nan 0.000 0.435 35 N N -0.613 118.089 118.700 0.004 0.000 2.104 35 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 35 N C 1.833 177.336 175.510 -0.012 0.000 1.024 35 N CA 1.158 54.194 53.050 -0.023 0.000 0.853 35 N CB -0.212 38.243 38.487 -0.052 0.000 1.008 35 N HN 0.489 nan 8.380 nan 0.000 0.424 36 Q N 0.216 120.012 119.800 -0.006 0.000 2.123 36 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 36 Q C 1.958 177.962 176.000 0.007 0.000 0.966 36 Q CA 0.809 56.612 55.803 0.000 0.000 0.845 36 Q CB 0.021 28.759 28.738 0.001 0.000 0.907 36 Q HN 0.353 nan 8.270 nan 0.000 0.439 37 I N 0.361 120.938 120.570 0.011 0.000 2.252 37 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 37 I C 2.275 178.402 176.117 0.016 0.000 1.102 37 I CA 1.074 62.387 61.300 0.021 0.000 1.385 37 I CB -0.293 37.726 38.000 0.032 0.000 1.064 37 I HN 0.258 nan 8.210 nan 0.000 0.414 38 A N 0.118 122.940 122.820 0.004 0.000 2.016 38 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 38 A C 1.988 179.574 177.584 0.004 0.000 1.162 38 A CA 1.013 53.044 52.037 -0.010 0.000 0.662 38 A CB -0.696 18.280 19.000 -0.040 0.000 0.812 38 A HN 0.572 nan 8.150 nan 0.000 0.450 39 G N -1.241 107.563 108.800 0.007 0.000 2.153 39 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 39 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 39 G C 0.232 175.144 174.900 0.018 0.000 0.994 39 G CA 0.670 45.778 45.100 0.014 0.000 0.698 39 G HN 0.714 nan 8.290 nan 0.000 0.521 40 R N -1.140 119.365 120.500 0.009 0.000 2.817 40 R HA 0.400 4.740 4.340 -0.000 0.000 0.268 40 R C -1.019 175.271 176.300 -0.017 0.000 1.027 40 R CA -1.119 54.991 56.100 0.016 0.000 0.928 40 R CB 0.691 31.017 30.300 0.044 0.000 1.228 40 R HN 0.080 nan 8.270 nan 0.000 0.469 41 N N 2.010 120.709 118.700 -0.001 0.000 2.406 41 N HA 0.234 4.974 4.740 -0.000 0.000 0.251 41 N C -0.731 174.691 175.510 -0.146 0.000 1.069 41 N CA 0.032 53.040 53.050 -0.070 0.000 0.947 41 N CB 0.708 39.225 38.487 0.049 0.000 1.111 41 N HN 0.298 nan 8.380 nan 0.000 0.497 42 L N 2.361 123.384 121.223 -0.334 0.000 2.322 42 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 42 L C -0.471 175.986 176.870 -0.689 0.000 1.036 42 L CA -0.669 53.915 54.840 -0.426 0.000 0.807 42 L CB 0.664 42.456 42.059 -0.445 0.000 1.226 42 L HN 0.277 nan 8.230 nan 0.000 0.433 43 F N 1.936 121.649 119.950 -0.395 0.000 2.507 43 F HA 0.425 4.952 4.527 0.000 0.000 0.328 43 F C -0.479 175.119 175.800 -0.337 0.000 1.136 43 F CA -0.337 57.531 58.000 -0.220 0.000 0.930 43 F CB 1.443 40.380 39.000 -0.106 0.000 1.166 43 F HN 0.154 nan 8.300 nan 0.000 0.436 44 F N 2.770 122.782 119.950 0.103 0.000 2.332 44 F HA 0.366 4.893 4.527 0.000 0.000 0.368 44 F C 0.284 176.114 175.800 0.050 0.000 1.110 44 F CA -1.054 56.969 58.000 0.040 0.000 1.087 44 F CB 1.112 40.102 39.000 -0.016 0.000 1.235 44 F HN 0.203 nan 8.300 nan 0.000 0.470 45 K N 2.966 123.461 120.400 0.159 0.000 2.349 45 K HA 0.220 4.540 4.320 -0.000 0.000 0.289 45 K C -0.742 175.914 176.600 0.094 0.000 1.064 45 K CA -0.057 56.298 56.287 0.115 0.000 0.947 45 K CB 0.136 32.673 32.500 0.063 0.000 1.007 45 K HN 0.684 nan 8.250 nan 0.000 0.478 46 C N 6.245 125.594 119.300 0.082 0.000 2.700 46 C HA 0.192 4.652 4.460 -0.000 0.000 0.529 46 C C 0.934 175.918 174.990 -0.011 0.000 1.093 46 C CA -0.680 58.311 59.018 -0.045 0.000 1.320 46 C CB -1.191 26.487 27.740 -0.103 0.000 1.478 46 C HN 0.816 nan 8.230 nan 0.000 0.598 47 E N 1.116 121.341 120.200 0.042 0.000 2.409 47 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 47 E C 2.029 178.676 176.600 0.078 0.000 1.024 47 E CA 0.536 57.004 56.400 0.113 0.000 0.861 47 E CB -0.028 29.782 29.700 0.185 0.000 0.788 47 E HN 0.896 nan 8.360 nan 0.000 0.521 48 L N -2.379 118.812 121.223 -0.053 0.000 2.265 48 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 48 L C 1.634 178.508 176.870 0.006 0.000 1.117 48 L CA 1.135 55.926 54.840 -0.082 0.000 0.782 48 L CB -0.459 41.481 42.059 -0.199 0.000 0.914 48 L HN -0.160 nan 8.230 nan 0.000 0.441 49 F N 0.435 120.428 119.950 0.071 0.000 2.797 49 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 49 F C 1.504 177.383 175.800 0.132 0.000 1.130 49 F CA -0.640 57.395 58.000 0.058 0.000 1.387 49 F CB -0.803 38.210 39.000 0.021 0.000 1.107 49 F HN 0.249 nan 8.300 nan 0.000 0.577 50 Q N 1.523 121.494 119.800 0.285 0.000 2.394 50 Q HA 0.105 4.445 4.340 -0.000 0.000 0.248 50 Q C -0.002 176.057 176.000 0.099 0.000 0.992 50 Q CA -0.048 55.895 55.803 0.233 0.000 0.888 50 Q CB 0.543 29.364 28.738 0.138 0.000 1.257 50 Q HN 0.148 nan 8.270 nan 0.000 0.462 51 K N 1.463 121.813 120.400 -0.084 0.000 2.524 51 K HA -0.042 4.278 4.320 -0.000 0.000 0.279 51 K C 0.402 176.778 176.600 -0.374 0.000 0.993 51 K CA 1.172 57.257 56.287 -0.337 0.000 1.030 51 K CB -0.005 32.135 32.500 -0.600 0.000 0.891 51 K HN 1.032 nan 8.250 nan 0.000 0.488 52 T N -1.014 113.297 114.554 -0.405 0.000 7.013 52 T HA -0.225 4.125 4.350 -0.000 0.000 0.288 52 T C 1.017 175.622 174.700 -0.158 0.000 2.146 52 T CA 1.517 63.431 62.100 -0.309 0.000 3.498 52 T CB -2.126 66.526 68.868 -0.360 0.000 1.517 52 T HN 1.398 nan 8.240 nan 0.000 1.113 53 G N -0.238 108.509 108.800 -0.088 0.000 2.157 53 G HA2 0.183 4.143 3.960 -0.000 0.000 0.239 53 G HA3 0.183 4.143 3.960 -0.000 0.000 0.239 53 G C 0.406 175.296 174.900 -0.016 0.000 0.982 53 G CA 1.046 46.134 45.100 -0.019 0.000 0.650 53 G HN 2.598 nan 8.290 nan 0.000 0.527 54 S N -1.267 114.401 115.700 -0.053 0.000 2.625 54 S HA 0.676 5.146 4.470 -0.000 0.000 0.271 54 S C 0.766 175.334 174.600 -0.052 0.000 1.161 54 S CA 0.012 58.186 58.200 -0.043 0.000 0.820 54 S CB 0.547 63.653 63.200 -0.157 0.000 1.137 54 S HN 1.340 nan 8.310 nan 0.000 0.470 55 F N 0.678 120.638 119.950 0.017 0.000 2.333 55 F HA 0.295 4.822 4.527 -0.000 0.000 0.300 55 F C 1.730 177.546 175.800 0.027 0.000 1.083 55 F CA 0.698 58.715 58.000 0.027 0.000 1.395 55 F CB -0.588 38.435 39.000 0.037 0.000 1.056 55 F HN 0.537 nan 8.300 nan 0.000 0.529 56 K N 0.543 120.500 120.400 -0.738 0.000 2.360 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 56 K C 1.904 178.412 176.600 -0.152 0.000 1.046 56 K CA 1.108 57.091 56.287 -0.507 0.000 0.945 56 K CB -0.457 31.736 32.500 -0.511 0.000 0.750 56 K HN 0.340 nan 8.250 nan 0.000 0.464 57 I N 1.920 122.413 120.570 -0.128 0.000 2.335 57 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 57 I C 1.880 178.004 176.117 0.012 0.000 1.129 57 I CA 1.423 62.687 61.300 -0.060 0.000 1.402 57 I CB -0.093 37.854 38.000 -0.089 0.000 1.069 57 I HN 0.048 nan 8.210 nan 0.000 0.424 58 R N -0.026 120.507 120.500 0.056 0.000 2.082 58 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 58 R C 2.353 178.710 176.300 0.094 0.000 1.136 58 R CA 1.607 57.764 56.100 0.094 0.000 0.935 58 R CB -1.239 29.153 30.300 0.153 0.000 0.842 58 R HN 0.526 nan 8.270 nan 0.000 0.430 59 G N 0.440 109.312 108.800 0.120 0.000 2.402 59 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 59 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 59 G C 1.561 176.523 174.900 0.103 0.000 1.162 59 G CA 0.716 45.890 45.100 0.124 0.000 0.777 59 G HN 0.418 nan 8.290 nan 0.000 0.539 60 A N 0.419 123.287 122.820 0.080 0.000 1.877 60 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 60 A C 2.360 179.957 177.584 0.023 0.000 1.186 60 A CA 1.690 53.750 52.037 0.038 0.000 0.620 60 A CB -0.475 18.483 19.000 -0.071 0.000 0.822 60 A HN 0.411 nan 8.150 nan 0.000 0.443 61 L N 0.275 121.512 121.223 0.024 0.000 2.056 61 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 61 L C 2.021 178.903 176.870 0.021 0.000 1.078 61 L CA 2.392 57.243 54.840 0.018 0.000 0.749 61 L CB -0.747 41.326 42.059 0.024 0.000 0.901 61 L HN 0.480 nan 8.230 nan 0.000 0.433 62 N N -0.226 118.495 118.700 0.034 0.000 2.223 62 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 62 N C 1.787 177.318 175.510 0.035 0.000 1.016 62 N CA 1.385 54.455 53.050 0.033 0.000 0.863 62 N CB -0.168 38.345 38.487 0.043 0.000 0.983 62 N HN 0.468 nan 8.380 nan 0.000 0.429 63 A N 0.135 122.984 122.820 0.049 0.000 1.972 63 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 63 A C 2.196 179.803 177.584 0.037 0.000 1.169 63 A CA 1.049 53.118 52.037 0.053 0.000 0.635 63 A CB -0.558 18.490 19.000 0.079 0.000 0.810 63 A HN 0.400 nan 8.150 nan 0.000 0.446 64 I N -1.525 119.060 120.570 0.024 0.000 2.339 64 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 64 I C 2.586 178.708 176.117 0.007 0.000 1.096 64 I CA 0.930 62.237 61.300 0.012 0.000 1.408 64 I CB -0.310 37.689 38.000 -0.001 0.000 1.092 64 I HN 0.201 nan 8.210 nan 0.000 0.423 65 R N 0.838 121.340 120.500 0.004 0.000 2.236 65 R HA 0.024 4.364 4.340 -0.000 0.000 0.208 65 R C 2.185 178.486 176.300 0.002 0.000 1.036 65 R CA 0.900 56.999 56.100 -0.001 0.000 1.001 65 R CB -0.247 30.049 30.300 -0.008 0.000 0.896 65 R HN 0.420 nan 8.270 nan 0.000 0.464 66 G N 1.450 110.256 108.800 0.010 0.000 2.572 66 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 66 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 66 G C 0.334 175.241 174.900 0.012 0.000 1.246 66 G CA -0.311 44.795 45.100 0.011 0.000 0.835 66 G HN 0.136 nan 8.290 nan 0.000 0.551 67 L N 1.484 122.718 121.223 0.018 0.000 2.617 67 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 67 L C -0.825 176.053 176.870 0.014 0.000 1.174 67 L CA 0.421 55.272 54.840 0.019 0.000 1.016 67 L CB -0.458 41.616 42.059 0.025 0.000 1.337 67 L HN 0.099 nan 8.230 nan 0.000 0.460 68 I N 5.724 126.300 120.570 0.010 0.000 2.548 68 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 68 I C -2.198 173.922 176.117 0.006 0.000 1.103 68 I CA -1.806 59.499 61.300 0.007 0.000 1.049 68 I CB 2.162 40.164 38.000 0.004 0.000 1.232 68 I HN 0.358 nan 8.210 nan 0.000 0.429 69 P HA 0.099 nan 4.420 nan 0.000 0.269 69 P C -0.862 176.440 177.300 0.003 0.000 1.252 69 P CA -0.249 62.854 63.100 0.005 0.000 0.780 69 P CB 0.243 31.946 31.700 0.005 0.000 0.829 70 D N 2.679 123.080 120.400 0.002 0.000 2.745 70 D HA 0.046 4.685 4.640 -0.000 0.000 0.229 70 D C 0.672 176.972 176.300 0.000 0.000 1.088 70 D CA 0.602 54.602 54.000 0.001 0.000 1.054 70 D CB -0.345 40.455 40.800 0.001 0.000 1.132 70 D HN 0.341 nan 8.370 nan 0.000 0.464 71 T N -3.308 111.246 114.554 0.000 0.000 2.804 71 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 71 T C 0.910 175.609 174.700 -0.001 0.000 1.099 71 T CA -0.847 61.253 62.100 -0.000 0.000 1.011 71 T CB 1.271 70.139 68.868 0.000 0.000 1.291 71 T HN -0.064 nan 8.240 nan 0.000 0.523 72 L N 0.313 121.535 121.223 -0.001 0.000 2.191 72 L HA 0.221 4.561 4.340 -0.000 0.000 0.212 72 L C 1.210 178.079 176.870 -0.001 0.000 1.103 72 L CA 1.691 56.529 54.840 -0.002 0.000 0.769 72 L CB -0.530 41.527 42.059 -0.002 0.000 0.908 72 L HN 0.857 nan 8.230 nan 0.000 0.438 73 E N -0.377 119.823 120.200 -0.000 0.000 2.026 73 E HA 0.443 4.793 4.350 -0.000 0.000 0.253 73 E C -0.363 176.238 176.600 0.002 0.000 1.056 73 E CA 0.185 56.586 56.400 0.001 0.000 0.927 73 E CB -0.451 29.250 29.700 0.001 0.000 1.172 73 E HN 0.336 nan 8.360 nan 0.000 0.445 74 G N 4.106 112.907 108.800 0.002 0.000 3.678 74 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.235 74 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.235 74 G C -0.949 173.953 174.900 0.003 0.000 3.905 74 G CA -0.718 44.383 45.100 0.003 0.000 0.513 74 G HN 0.265 nan 8.290 nan 0.000 0.266 75 K N 1.283 121.685 120.400 0.004 0.000 2.468 75 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 75 K C -2.467 174.138 176.600 0.007 0.000 0.932 75 K CA -1.922 54.367 56.287 0.004 0.000 0.794 75 K CB 2.801 35.301 32.500 -0.000 0.000 1.241 75 K HN 0.078 nan 8.250 nan 0.000 0.428 76 P HA 0.000 nan 4.420 nan 0.000 0.262 76 P C -0.579 176.730 177.300 0.016 0.000 1.182 76 P CA 0.184 63.293 63.100 0.015 0.000 0.761 76 P CB 0.555 32.266 31.700 0.018 0.000 0.795 77 K N 1.062 121.476 120.400 0.022 0.000 2.361 77 K HA 0.402 4.722 4.320 -0.000 0.000 0.194 77 K C 0.665 177.296 176.600 0.052 0.000 1.032 77 K CA 0.197 56.500 56.287 0.028 0.000 1.048 77 K CB 0.550 33.064 32.500 0.023 0.000 0.842 77 K HN 0.600 nan 8.250 nan 0.000 0.526 78 A N 0.601 123.459 122.820 0.063 0.000 2.586 78 A HA 0.505 4.825 4.320 -0.000 0.000 0.291 78 A C -1.461 176.181 177.584 0.097 0.000 1.062 78 A CA -0.853 51.254 52.037 0.117 0.000 0.666 78 A CB 1.152 20.282 19.000 0.216 0.000 1.281 78 A HN -0.055 nan 8.150 nan 0.000 0.421 79 V N -1.505 118.482 119.914 0.120 0.000 2.823 79 V HA 0.956 5.076 4.120 -0.000 0.000 0.312 79 V C -0.672 175.499 176.094 0.127 0.000 1.072 79 V CA -0.808 61.544 62.300 0.087 0.000 0.937 79 V CB 1.303 33.148 31.823 0.036 0.000 1.013 79 V HN 1.189 nan 8.190 nan 0.000 0.430 80 V N 1.946 121.907 119.914 0.078 0.000 2.925 80 V HA 0.889 5.009 4.120 -0.000 0.000 0.311 80 V C -0.140 175.960 176.094 0.009 0.000 1.104 80 V CA -0.103 62.227 62.300 0.049 0.000 0.954 80 V CB 1.914 33.732 31.823 -0.008 0.000 1.022 80 V HN 1.264 nan 8.190 nan 0.000 0.427 81 T N 0.261 114.795 114.554 -0.033 0.000 2.889 81 T HA 0.472 4.822 4.350 -0.000 0.000 0.315 81 T C -0.075 174.557 174.700 -0.113 0.000 1.291 81 T CA -0.311 61.776 62.100 -0.021 0.000 1.028 81 T CB 1.435 70.382 68.868 0.132 0.000 1.235 81 T HN 0.802 nan 8.240 nan 0.000 0.491 82 H N 0.891 120.004 119.070 0.071 0.000 2.551 82 H HA 0.369 4.925 4.556 -0.000 0.000 0.266 82 H C 0.988 176.346 175.328 0.051 0.000 0.964 82 H CA 0.280 56.360 56.048 0.054 0.000 1.180 82 H CB 0.472 30.262 29.762 0.047 0.000 1.408 82 H HN 0.284 nan 8.280 nan 0.000 0.563 83 S N 1.420 117.218 115.700 0.163 0.000 2.411 83 S HA 0.277 4.747 4.470 -0.000 0.000 0.294 83 S C 0.273 174.954 174.600 0.134 0.000 1.115 83 S CA -0.732 57.548 58.200 0.134 0.000 1.071 83 S CB 0.010 63.277 63.200 0.111 0.000 0.967 83 S HN 0.458 nan 8.310 nan 0.000 0.488 84 S N 4.163 119.929 115.700 0.110 0.000 2.738 84 S HA 0.970 5.440 4.470 -0.000 0.000 0.284 84 S C 0.870 175.532 174.600 0.103 0.000 1.146 84 S CA 0.051 58.321 58.200 0.118 0.000 0.997 84 S CB 0.773 64.038 63.200 0.108 0.000 1.081 84 S HN 1.665 nan 8.310 nan 0.000 0.553 85 G N 1.585 110.456 108.800 0.118 0.000 2.488 85 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.237 85 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.237 85 G C 0.324 175.238 174.900 0.023 0.000 1.209 85 G CA 0.234 45.382 45.100 0.081 0.000 0.929 85 G HN 0.679 nan 8.290 nan 0.000 0.578 86 N N -0.311 118.384 118.700 -0.007 0.000 2.166 86 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 86 N C 1.738 177.180 175.510 -0.113 0.000 1.019 86 N CA 1.990 54.991 53.050 -0.082 0.000 0.856 86 N CB -0.521 37.907 38.487 -0.099 0.000 0.993 86 N HN 0.686 nan 8.380 nan 0.000 0.426 87 H N -0.266 118.720 119.070 -0.141 0.000 2.333 87 H HA 0.087 4.643 4.556 -0.000 0.000 0.302 87 H C 1.991 177.243 175.328 -0.125 0.000 1.075 87 H CA 1.871 57.836 56.048 -0.140 0.000 1.348 87 H CB -0.566 29.133 29.762 -0.105 0.000 1.393 87 H HN 0.188 nan 8.280 nan 0.000 0.509 88 G N -0.121 108.603 108.800 -0.127 0.000 2.440 88 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 88 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 88 G C 1.668 176.346 174.900 -0.369 0.000 1.154 88 G CA 0.826 45.845 45.100 -0.135 0.000 0.767 88 G HN 0.523 nan 8.290 nan 0.000 0.552 89 Q N 0.020 119.476 119.800 -0.575 0.000 2.084 89 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 89 Q C 2.844 178.505 176.000 -0.564 0.000 0.978 89 Q CA 1.505 56.679 55.803 -1.049 0.000 0.844 89 Q CB -0.291 28.011 28.738 -0.727 0.000 0.898 89 Q HN 0.417 nan 8.270 nan 0.000 0.426 90 A N 0.597 123.187 122.820 -0.384 0.000 1.902 90 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 90 A C 1.972 179.427 177.584 -0.215 0.000 1.181 90 A CA 1.280 53.158 52.037 -0.265 0.000 0.623 90 A CB -0.746 18.105 19.000 -0.248 0.000 0.818 90 A HN 0.475 nan 8.150 nan 0.000 0.443 91 L N -0.118 120.901 121.223 -0.340 0.000 2.017 91 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 91 L C 2.512 179.287 176.870 -0.157 0.000 1.073 91 L CA 2.801 57.477 54.840 -0.273 0.000 0.745 91 L CB -0.965 40.856 42.059 -0.396 0.000 0.894 91 L HN 0.396 nan 8.230 nan 0.000 0.432 92 T N -1.490 112.964 114.554 -0.166 0.000 2.684 92 T HA -0.279 4.070 4.350 -0.000 0.000 0.267 92 T C 1.690 176.353 174.700 -0.062 0.000 1.036 92 T CA 1.951 63.999 62.100 -0.087 0.000 1.148 92 T CB -0.693 68.170 68.868 -0.008 0.000 0.863 92 T HN 0.478 nan 8.240 nan 0.000 0.436 93 Y N 2.033 122.221 120.300 -0.186 0.000 2.165 93 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 93 Y C 2.558 178.392 175.900 -0.110 0.000 1.155 93 Y CA 1.149 59.166 58.100 -0.139 0.000 1.164 93 Y CB -0.616 37.748 38.460 -0.161 0.000 0.978 93 Y HN 0.192 nan 8.280 nan 0.000 0.513 94 A N 0.266 123.088 122.820 0.003 0.000 1.930 94 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 94 A C 2.400 179.919 177.584 -0.109 0.000 1.175 94 A CA 1.673 53.681 52.037 -0.049 0.000 0.627 94 A CB -1.453 17.542 19.000 -0.009 0.000 0.815 94 A HN 0.601 nan 8.150 nan 0.000 0.443 95 A N -0.044 122.716 122.820 -0.100 0.000 1.902 95 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 95 A C 2.115 179.627 177.584 -0.121 0.000 1.181 95 A CA 1.856 53.838 52.037 -0.091 0.000 0.623 95 A CB -0.438 18.514 19.000 -0.079 0.000 0.818 95 A HN 0.543 nan 8.150 nan 0.000 0.443 96 K N -0.416 119.883 120.400 -0.168 0.000 2.057 96 K HA -0.037 4.282 4.320 -0.000 0.000 0.207 96 K C 1.850 178.322 176.600 -0.214 0.000 1.049 96 K CA 1.329 57.502 56.287 -0.191 0.000 0.931 96 K CB -0.412 31.947 32.500 -0.236 0.000 0.714 96 K HN 0.463 nan 8.250 nan 0.000 0.440 97 L N 1.088 122.138 121.223 -0.289 0.000 2.127 97 L HA -0.196 4.143 4.340 -0.000 0.000 0.211 97 L C 1.914 178.702 176.870 -0.136 0.000 1.089 97 L CA 1.113 55.810 54.840 -0.237 0.000 0.757 97 L CB -0.203 41.712 42.059 -0.240 0.000 0.899 97 L HN 0.195 nan 8.230 nan 0.000 0.434 98 E N -0.263 119.870 120.200 -0.111 0.000 2.479 98 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 98 E C 1.234 177.797 176.600 -0.061 0.000 1.049 98 E CA 0.669 57.026 56.400 -0.071 0.000 0.870 98 E CB 0.475 30.142 29.700 -0.054 0.000 0.944 98 E HN 0.446 nan 8.360 nan 0.000 0.492 99 G N 1.828 110.584 108.800 -0.074 0.000 2.198 99 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 99 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 99 G C -0.003 174.870 174.900 -0.045 0.000 1.042 99 G CA 0.336 45.401 45.100 -0.059 0.000 0.791 99 G HN 0.200 nan 8.290 nan 0.000 0.502 100 I N 1.167 121.706 120.570 -0.051 0.000 2.608 100 I HA 0.564 4.734 4.170 -0.000 0.000 0.295 100 I C -2.021 174.065 176.117 -0.051 0.000 1.049 100 I CA -2.667 58.614 61.300 -0.032 0.000 1.063 100 I CB 2.469 40.458 38.000 -0.019 0.000 1.248 100 I HN -0.069 nan 8.210 nan 0.000 0.424 101 P HA 0.382 nan 4.420 nan 0.000 0.278 101 P C -1.492 175.709 177.300 -0.166 0.000 1.238 101 P CA -0.440 62.578 63.100 -0.136 0.000 0.794 101 P CB 1.222 32.857 31.700 -0.108 0.000 0.955 102 A N 2.849 125.478 122.820 -0.318 0.000 2.355 102 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 102 A C -1.497 175.828 177.584 -0.433 0.000 1.094 102 A CA -0.571 51.331 52.037 -0.224 0.000 0.764 102 A CB 0.806 19.738 19.000 -0.113 0.000 1.230 102 A HN 0.477 nan 8.150 nan 0.000 0.448 103 Y N 2.397 122.675 120.300 -0.035 0.000 2.350 103 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 103 Y C -0.070 175.793 175.900 -0.063 0.000 0.961 103 Y CA -0.921 57.147 58.100 -0.052 0.000 1.100 103 Y CB 1.776 40.200 38.460 -0.060 0.000 1.179 103 Y HN 0.419 nan 8.280 nan 0.000 0.454 104 I N 4.367 124.967 120.570 0.050 0.000 2.339 104 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 104 I C -0.311 175.787 176.117 -0.032 0.000 0.994 104 I CA -0.962 60.343 61.300 0.007 0.000 1.191 104 I CB 1.157 39.167 38.000 0.016 0.000 1.343 104 I HN 0.304 nan 8.210 nan 0.000 0.458 105 V N 7.524 127.407 119.914 -0.050 0.000 2.439 105 V HA 0.160 4.280 4.120 -0.000 0.000 0.271 105 V C 0.380 176.489 176.094 0.025 0.000 1.040 105 V CA -0.215 62.066 62.300 -0.032 0.000 1.002 105 V CB 1.228 33.018 31.823 -0.055 0.000 1.000 105 V HN 0.452 nan 8.190 nan 0.000 0.477 106 V N 8.084 127.990 119.914 -0.013 0.000 2.448 106 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 106 V C -2.360 173.814 176.094 0.134 0.000 1.025 106 V CA -2.251 60.066 62.300 0.029 0.000 0.859 106 V CB 2.124 33.903 31.823 -0.074 0.000 0.988 106 V HN 0.683 nan 8.190 nan 0.000 0.431 107 P HA 0.055 nan 4.420 nan 0.000 0.264 107 P C 0.722 178.144 177.300 0.205 0.000 1.193 107 P CA -0.003 63.188 63.100 0.152 0.000 0.763 107 P CB 0.358 32.121 31.700 0.106 0.000 0.810 108 Q N 2.080 121.997 119.800 0.196 0.000 2.368 108 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 108 Q C 0.752 176.781 176.000 0.048 0.000 0.982 108 Q CA 1.863 57.739 55.803 0.122 0.000 0.884 108 Q CB -0.932 27.807 28.738 0.001 0.000 0.933 108 Q HN 0.460 nan 8.270 nan 0.000 0.460 109 T N -2.572 112.019 114.554 0.063 0.000 3.163 109 T HA 0.590 4.940 4.350 -0.000 0.000 0.252 109 T C 0.639 175.372 174.700 0.055 0.000 1.056 109 T CA -0.106 62.018 62.100 0.041 0.000 0.947 109 T CB 0.355 69.242 68.868 0.032 0.000 1.016 109 T HN 0.414 nan 8.240 nan 0.000 0.554 110 A N 3.162 126.033 122.820 0.086 0.000 2.425 110 A HA 0.537 4.857 4.320 -0.000 0.000 0.242 110 A C -2.009 175.616 177.584 0.067 0.000 1.077 110 A CA -1.448 50.639 52.037 0.082 0.000 0.781 110 A CB -0.217 18.845 19.000 0.103 0.000 1.020 110 A HN 0.318 nan 8.150 nan 0.000 0.494 111 P HA 0.009 nan 4.420 nan 0.000 0.266 111 P C 0.198 177.524 177.300 0.042 0.000 1.195 111 P CA -0.138 62.986 63.100 0.041 0.000 0.768 111 P CB 0.423 32.145 31.700 0.037 0.000 0.838 112 N N 1.546 120.265 118.700 0.032 0.000 2.094 112 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 112 N C 1.726 177.249 175.510 0.021 0.000 1.023 112 N CA 1.783 54.850 53.050 0.028 0.000 0.857 112 N CB -1.228 37.269 38.487 0.017 0.000 1.013 112 N HN 0.599 nan 8.380 nan 0.000 0.426 113 C N 0.184 119.494 119.300 0.017 0.000 2.440 113 C HA 0.142 4.602 4.460 -0.000 0.000 0.278 113 C C 2.398 177.391 174.990 0.005 0.000 1.295 113 C CA 0.193 59.217 59.018 0.010 0.000 1.738 113 C CB -0.934 26.814 27.740 0.014 0.000 1.987 113 C HN 0.133 nan 8.230 nan 0.000 0.492 114 K N 1.372 121.781 120.400 0.016 0.000 2.103 114 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 114 K C 2.231 178.820 176.600 -0.018 0.000 1.052 114 K CA 1.305 57.599 56.287 0.012 0.000 0.945 114 K CB -0.216 32.305 32.500 0.035 0.000 0.722 114 K HN 0.576 nan 8.250 nan 0.000 0.443 115 K N 0.224 120.627 120.400 0.005 0.000 2.026 115 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 115 K C 1.988 178.555 176.600 -0.056 0.000 1.048 115 K CA 1.191 57.477 56.287 -0.001 0.000 0.929 115 K CB -0.188 32.365 32.500 0.089 0.000 0.713 115 K HN 0.031 nan 8.250 nan 0.000 0.439 116 L N 0.426 121.625 121.223 -0.041 0.000 2.046 116 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 116 L C 2.500 179.297 176.870 -0.123 0.000 1.077 116 L CA 1.124 55.926 54.840 -0.063 0.000 0.747 116 L CB -0.441 41.598 42.059 -0.032 0.000 0.896 116 L HN 0.255 nan 8.230 nan 0.000 0.432 117 A N 0.012 122.755 122.820 -0.127 0.000 1.933 117 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 117 A C 2.149 179.418 177.584 -0.524 0.000 1.175 117 A CA 1.393 53.322 52.037 -0.179 0.000 0.628 117 A CB -0.592 18.373 19.000 -0.059 0.000 0.814 117 A HN 0.377 nan 8.150 nan 0.000 0.444 118 I N -0.537 119.695 120.570 -0.564 0.000 2.179 118 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 118 I C 2.801 178.468 176.117 -0.750 0.000 1.088 118 I CA 1.517 62.259 61.300 -0.931 0.000 1.357 118 I CB -0.421 37.349 38.000 -0.383 0.000 1.051 118 I HN 0.429 nan 8.210 nan 0.000 0.409 119 Q N 0.548 120.120 119.800 -0.381 0.000 2.084 119 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 119 Q C 2.499 178.375 176.000 -0.206 0.000 0.978 119 Q CA 1.669 57.333 55.803 -0.233 0.000 0.844 119 Q CB -0.309 28.350 28.738 -0.132 0.000 0.898 119 Q HN 0.587 nan 8.270 nan 0.000 0.426 120 A N 1.266 123.956 122.820 -0.216 0.000 1.908 120 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 120 A C 1.824 179.384 177.584 -0.040 0.000 1.181 120 A CA 1.609 53.580 52.037 -0.111 0.000 0.627 120 A CB -1.003 17.950 19.000 -0.078 0.000 0.818 120 A HN 0.676 nan 8.150 nan 0.000 0.445 121 Y N -2.661 117.630 120.300 -0.015 0.000 2.471 121 Y HA 0.441 4.991 4.550 -0.000 0.000 0.286 121 Y C 1.132 177.017 175.900 -0.025 0.000 1.188 121 Y CA 0.133 58.228 58.100 -0.008 0.000 1.286 121 Y CB -0.406 38.055 38.460 0.001 0.000 1.072 121 Y HN 0.439 nan 8.280 nan 0.000 0.517 122 G N 0.249 109.090 108.800 0.069 0.000 2.131 122 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.201 122 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.201 122 G C 0.014 174.903 174.900 -0.018 0.000 1.000 122 G CA -0.275 44.837 45.100 0.020 0.000 0.680 122 G HN 0.914 nan 8.290 nan 0.000 0.514 123 A N -0.057 122.744 122.820 -0.032 0.000 2.312 123 A HA 0.857 5.177 4.320 -0.000 0.000 0.328 123 A C 0.585 178.066 177.584 -0.171 0.000 1.158 123 A CA 0.305 52.287 52.037 -0.093 0.000 0.821 123 A CB 1.064 20.081 19.000 0.029 0.000 1.170 123 A HN 1.018 nan 8.150 nan 0.000 0.490 124 S N 1.242 116.785 115.700 -0.262 0.000 2.499 124 S HA 0.375 4.845 4.470 -0.000 0.000 0.275 124 S C 0.015 174.547 174.600 -0.112 0.000 1.257 124 S CA -0.128 57.957 58.200 -0.192 0.000 1.050 124 S CB 0.143 63.197 63.200 -0.244 0.000 0.937 124 S HN 0.485 nan 8.310 nan 0.000 0.490 125 I N 3.337 123.823 120.570 -0.140 0.000 2.441 125 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 125 I C -0.493 175.466 176.117 -0.263 0.000 1.049 125 I CA -0.485 60.659 61.300 -0.260 0.000 1.381 125 I CB 0.874 38.604 38.000 -0.449 0.000 1.409 125 I HN 0.241 nan 8.210 nan 0.000 0.523 126 V N 6.891 126.665 119.914 -0.233 0.000 2.409 126 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 126 V C -0.576 175.398 176.094 -0.200 0.000 1.020 126 V CA -0.800 61.408 62.300 -0.153 0.000 0.848 126 V CB 1.117 32.927 31.823 -0.022 0.000 0.990 126 V HN 0.378 nan 8.190 nan 0.000 0.430 127 Y N 2.516 122.840 120.300 0.041 0.000 2.307 127 Y HA 0.643 5.193 4.550 -0.000 0.000 0.324 127 Y C 0.924 176.849 175.900 0.042 0.000 1.238 127 Y CA 0.008 58.131 58.100 0.039 0.000 1.280 127 Y CB 1.790 40.268 38.460 0.029 0.000 1.248 127 Y HN 0.804 nan 8.280 nan 0.000 0.508 128 S N -0.178 115.659 115.700 0.228 0.000 2.638 128 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 128 S C -1.258 173.416 174.600 0.125 0.000 1.157 128 S CA -1.333 56.955 58.200 0.147 0.000 0.826 128 S CB 1.650 64.928 63.200 0.130 0.000 1.139 128 S HN 0.601 nan 8.310 nan 0.000 0.474 129 E N 0.920 121.173 120.200 0.088 0.000 2.349 129 E HA 0.304 4.654 4.350 -0.000 0.000 0.265 129 E C -2.187 174.452 176.600 0.064 0.000 1.064 129 E CA -2.332 54.108 56.400 0.066 0.000 0.886 129 E CB 0.469 30.197 29.700 0.047 0.000 1.036 129 E HN 0.401 nan 8.360 nan 0.000 0.413 130 P HA -0.002 nan 4.420 nan 0.000 0.271 130 P C 0.506 177.826 177.300 0.034 0.000 1.535 130 P CA 0.415 63.543 63.100 0.047 0.000 0.820 130 P CB -0.024 31.701 31.700 0.043 0.000 1.606 131 S N 0.284 116.004 115.700 0.033 0.000 2.522 131 S HA -0.058 4.411 4.470 -0.000 0.000 0.227 131 S C 0.474 175.083 174.600 0.015 0.000 0.986 131 S CA 0.195 58.409 58.200 0.024 0.000 0.929 131 S CB -0.972 62.244 63.200 0.026 0.000 0.769 131 S HN 0.087 nan 8.310 nan 0.000 0.529 132 D N 0.938 121.343 120.400 0.008 0.000 2.751 132 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 132 D C 0.572 176.865 176.300 -0.012 0.000 1.149 132 D CA 1.198 55.188 54.000 -0.015 0.000 0.682 132 D CB -0.744 40.047 40.800 -0.016 0.000 1.068 132 D HN 0.616 nan 8.370 nan 0.000 0.429 133 E N -2.031 118.171 120.200 0.004 0.000 2.314 133 E HA 0.001 4.351 4.350 -0.000 0.000 0.216 133 E C 1.170 177.786 176.600 0.028 0.000 1.048 133 E CA 0.562 56.969 56.400 0.012 0.000 1.575 133 E CB -0.393 29.314 29.700 0.012 0.000 3.354 133 E HN 0.049 nan 8.360 nan 0.000 1.075 134 S N 0.329 116.050 115.700 0.035 0.000 2.470 134 S HA 0.094 4.564 4.470 -0.000 0.000 0.225 134 S C 1.819 176.464 174.600 0.075 0.000 1.006 134 S CA 0.445 58.675 58.200 0.049 0.000 0.934 134 S CB -0.057 63.171 63.200 0.047 0.000 0.778 134 S HN 0.196 nan 8.310 nan 0.000 0.517 135 R N 0.873 121.420 120.500 0.078 0.000 2.070 135 R HA -0.020 4.319 4.340 -0.000 0.000 0.233 135 R C 2.192 178.647 176.300 0.258 0.000 1.137 135 R CA 1.716 57.902 56.100 0.143 0.000 0.945 135 R CB -0.412 29.922 30.300 0.057 0.000 0.845 135 R HN 0.543 nan 8.270 nan 0.000 0.430 136 E N 0.319 120.616 120.200 0.162 0.000 2.204 136 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 136 E C 1.788 178.468 176.600 0.133 0.000 0.989 136 E CA 0.364 56.887 56.400 0.205 0.000 0.824 136 E CB -0.113 29.639 29.700 0.087 0.000 0.756 136 E HN 0.331 nan 8.360 nan 0.000 0.477 137 N N 0.776 119.530 118.700 0.091 0.000 2.142 137 N HA -0.136 4.603 4.740 -0.000 0.000 0.186 137 N C 1.881 177.424 175.510 0.055 0.000 1.023 137 N CA 1.022 54.108 53.050 0.060 0.000 0.852 137 N CB 0.202 38.717 38.487 0.046 0.000 0.998 137 N HN 0.004 nan 8.380 nan 0.000 0.424 138 V N 1.712 121.668 119.914 0.070 0.000 2.358 138 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 138 V C 2.588 178.693 176.094 0.020 0.000 1.047 138 V CA 1.692 64.020 62.300 0.047 0.000 1.035 138 V CB -0.884 30.977 31.823 0.063 0.000 0.658 138 V HN 0.382 nan 8.190 nan 0.000 0.452 139 A N -0.860 121.990 122.820 0.050 0.000 1.851 139 A HA -0.343 3.976 4.320 -0.000 0.000 0.216 139 A C 2.235 179.811 177.584 -0.013 0.000 1.195 139 A CA 2.323 54.350 52.037 -0.018 0.000 0.622 139 A CB -0.718 18.285 19.000 0.006 0.000 0.831 139 A HN 0.549 nan 8.150 nan 0.000 0.444 140 Q N -0.903 118.914 119.800 0.029 0.000 2.226 140 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 140 Q C 2.332 178.325 176.000 -0.011 0.000 0.975 140 Q CA 1.480 57.292 55.803 0.014 0.000 0.866 140 Q CB -0.122 28.635 28.738 0.031 0.000 0.915 140 Q HN 0.692 nan 8.270 nan 0.000 0.440 141 R N 0.274 120.766 120.500 -0.014 0.000 2.073 141 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 141 R C 2.054 178.311 176.300 -0.072 0.000 1.134 141 R CA 1.517 57.598 56.100 -0.031 0.000 0.952 141 R CB -0.275 30.014 30.300 -0.019 0.000 0.850 141 R HN 0.274 nan 8.270 nan 0.000 0.433 142 I N 0.526 121.032 120.570 -0.106 0.000 2.252 142 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 142 I C 2.235 178.240 176.117 -0.187 0.000 1.102 142 I CA 0.959 62.136 61.300 -0.205 0.000 1.385 142 I CB -0.257 37.577 38.000 -0.277 0.000 1.064 142 I HN 0.127 nan 8.210 nan 0.000 0.414 143 I N 0.466 120.969 120.570 -0.112 0.000 2.151 143 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 143 I C 2.716 178.798 176.117 -0.059 0.000 1.080 143 I CA 1.776 63.035 61.300 -0.069 0.000 1.339 143 I CB -0.360 37.624 38.000 -0.027 0.000 1.039 143 I HN 0.287 nan 8.210 nan 0.000 0.409 144 Q N -0.007 119.762 119.800 -0.052 0.000 2.123 144 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 144 Q C 2.155 178.125 176.000 -0.050 0.000 0.966 144 Q CA 1.279 57.059 55.803 -0.039 0.000 0.845 144 Q CB 0.052 28.774 28.738 -0.026 0.000 0.907 144 Q HN 0.515 nan 8.270 nan 0.000 0.439 145 E N -0.574 119.581 120.200 -0.076 0.000 2.058 145 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 145 E C 1.761 178.310 176.600 -0.084 0.000 0.997 145 E CA 1.780 58.130 56.400 -0.084 0.000 0.801 145 E CB 0.065 29.692 29.700 -0.121 0.000 0.746 145 E HN 0.484 nan 8.360 nan 0.000 0.450 146 T N -2.449 112.035 114.554 -0.117 0.000 3.060 146 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 146 T C 0.259 174.940 174.700 -0.032 0.000 1.079 146 T CA 0.120 62.166 62.100 -0.089 0.000 1.013 146 T CB 0.037 68.804 68.868 -0.168 0.000 0.975 146 T HN 0.148 nan 8.240 nan 0.000 0.518 147 E N 0.607 120.788 120.200 -0.033 0.000 2.440 147 E HA -0.138 4.212 4.350 -0.000 0.000 0.246 147 E C 0.535 177.134 176.600 -0.002 0.000 1.165 147 E CA 0.098 56.490 56.400 -0.013 0.000 0.726 147 E CB -1.790 27.907 29.700 -0.004 0.000 1.271 147 E HN 0.783 nan 8.360 nan 0.000 0.397 148 G N 0.456 109.251 108.800 -0.008 0.000 2.552 148 G HA2 0.705 4.664 3.960 -0.000 0.000 0.318 148 G HA3 0.705 4.664 3.960 -0.000 0.000 0.318 148 G C 0.145 175.055 174.900 0.016 0.000 1.240 148 G CA -0.603 44.505 45.100 0.014 0.000 1.002 148 G HN 0.239 nan 8.290 nan 0.000 0.493 149 I N -1.885 118.703 120.570 0.031 0.000 2.562 149 I HA 0.637 4.806 4.170 -0.000 0.000 0.301 149 I C -0.810 175.336 176.117 0.047 0.000 1.003 149 I CA -1.185 60.137 61.300 0.037 0.000 1.127 149 I CB 2.025 40.049 38.000 0.041 0.000 1.304 149 I HN 0.293 nan 8.210 nan 0.000 0.446 150 L N 6.163 127.419 121.223 0.056 0.000 2.319 150 L HA 0.420 4.760 4.340 -0.000 0.000 0.280 150 L C -0.501 176.437 176.870 0.113 0.000 1.099 150 L CA 0.125 55.011 54.840 0.077 0.000 0.828 150 L CB 1.235 43.349 42.059 0.092 0.000 1.150 150 L HN 0.522 nan 8.230 nan 0.000 0.442 151 V N 5.557 125.555 119.914 0.140 0.000 2.304 151 V HA 0.251 4.371 4.120 -0.000 0.000 0.278 151 V C 0.082 176.336 176.094 0.267 0.000 1.018 151 V CA -0.729 61.687 62.300 0.195 0.000 0.814 151 V CB 0.542 32.472 31.823 0.178 0.000 1.021 151 V HN 0.700 nan 8.190 nan 0.000 0.440 152 H N 8.082 127.215 119.070 0.105 0.000 2.732 152 H HA 0.191 4.747 4.556 0.000 0.000 0.351 152 H C -1.513 173.687 175.328 -0.214 0.000 1.090 152 H CA -1.392 54.661 56.048 0.009 0.000 1.431 152 H CB 2.347 32.123 29.762 0.023 0.000 1.447 152 H HN 0.328 nan 8.280 nan 0.000 0.582 153 P HA -0.124 nan 4.420 nan 0.000 0.220 153 P C 0.061 177.179 177.300 -0.303 0.000 1.148 153 P CA 1.602 64.070 63.100 -1.053 0.000 0.803 153 P CB 0.538 31.749 31.700 -0.814 0.000 0.782 154 N N -3.392 115.337 118.700 0.047 0.000 1.952 154 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 154 N C 1.415 177.048 175.510 0.205 0.000 1.378 154 N CA -0.027 53.116 53.050 0.156 0.000 0.828 154 N CB -0.554 38.013 38.487 0.133 0.000 1.097 154 N HN -0.230 nan 8.380 nan 0.000 0.476 155 Q N 0.365 120.342 119.800 0.296 0.000 2.384 155 Q HA 0.178 4.518 4.340 -0.000 0.000 0.207 155 Q C -0.303 175.723 176.000 0.042 0.000 0.904 155 Q CA 0.371 56.200 55.803 0.043 0.000 0.933 155 Q CB 0.287 28.881 28.738 -0.240 0.000 1.077 155 Q HN 0.483 nan 8.270 nan 0.000 0.522 156 E N 1.767 122.032 120.200 0.109 0.000 2.324 156 E HA 0.047 4.397 4.350 -0.000 0.000 0.271 156 E C -1.795 174.853 176.600 0.081 0.000 1.028 156 E CA -1.747 54.709 56.400 0.093 0.000 0.890 156 E CB 1.220 30.998 29.700 0.129 0.000 1.004 156 E HN -0.118 nan 8.360 nan 0.000 0.431 157 P HA -0.246 nan 4.420 nan 0.000 0.214 157 P C 0.681 178.019 177.300 0.063 0.000 1.163 157 P CA 2.168 65.305 63.100 0.061 0.000 0.889 157 P CB 0.090 31.821 31.700 0.052 0.000 0.790 158 A N -0.853 122.004 122.820 0.062 0.000 1.978 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 158 A C 2.340 179.969 177.584 0.076 0.000 1.170 158 A CA 1.848 53.921 52.037 0.060 0.000 0.636 158 A CB -1.711 17.323 19.000 0.056 0.000 0.810 158 A HN 0.049 nan 8.150 nan 0.000 0.448 159 V N 0.196 120.167 119.914 0.094 0.000 2.307 159 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 159 V C 2.416 178.580 176.094 0.116 0.000 1.045 159 V CA 1.999 64.369 62.300 0.117 0.000 1.024 159 V CB -0.700 31.202 31.823 0.132 0.000 0.651 159 V HN 0.591 nan 8.190 nan 0.000 0.449 160 I N 0.759 121.389 120.570 0.100 0.000 2.163 160 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 160 I C 2.708 178.869 176.117 0.073 0.000 1.085 160 I CA 1.663 63.015 61.300 0.088 0.000 1.347 160 I CB -0.732 37.309 38.000 0.069 0.000 1.044 160 I HN 0.282 nan 8.210 nan 0.000 0.408 161 A N 1.103 123.960 122.820 0.062 0.000 1.908 161 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 161 A C 2.464 180.079 177.584 0.052 0.000 1.181 161 A CA 2.062 54.126 52.037 0.044 0.000 0.627 161 A CB -1.521 17.498 19.000 0.031 0.000 0.818 161 A HN 0.483 nan 8.150 nan 0.000 0.445 162 G N -1.336 107.507 108.800 0.072 0.000 2.418 162 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 162 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 162 G C 1.541 176.508 174.900 0.112 0.000 1.158 162 G CA 1.215 46.367 45.100 0.087 0.000 0.771 162 G HN 0.479 nan 8.290 nan 0.000 0.545 163 Q N 0.395 120.276 119.800 0.136 0.000 2.181 163 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 163 Q C 2.645 178.686 176.000 0.067 0.000 0.980 163 Q CA 1.361 57.255 55.803 0.152 0.000 0.862 163 Q CB -0.865 27.972 28.738 0.165 0.000 0.905 163 Q HN 0.412 nan 8.270 nan 0.000 0.429 164 G N -0.654 108.177 108.800 0.052 0.000 2.509 164 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 164 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 164 G C 1.382 176.302 174.900 0.033 0.000 1.124 164 G CA 1.313 46.431 45.100 0.031 0.000 0.776 164 G HN 0.538 nan 8.290 nan 0.000 0.547 165 T N -0.379 114.204 114.554 0.049 0.000 2.929 165 T HA -0.020 4.330 4.350 -0.000 0.000 0.271 165 T C 2.288 177.014 174.700 0.044 0.000 1.085 165 T CA 0.800 62.931 62.100 0.052 0.000 1.125 165 T CB -0.260 68.673 68.868 0.110 0.000 0.874 165 T HN 0.290 nan 8.240 nan 0.000 0.494 166 I N 1.985 122.582 120.570 0.044 0.000 2.151 166 I HA -0.215 3.954 4.170 -0.000 0.000 0.243 166 I C 3.180 179.299 176.117 0.004 0.000 1.080 166 I CA 1.579 62.894 61.300 0.026 0.000 1.339 166 I CB -0.648 37.344 38.000 -0.012 0.000 1.039 166 I HN 0.374 nan 8.210 nan 0.000 0.409 167 A N 0.589 123.407 122.820 -0.004 0.000 2.015 167 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 167 A C 2.285 179.865 177.584 -0.007 0.000 1.163 167 A CA 1.136 53.167 52.037 -0.010 0.000 0.646 167 A CB -0.701 18.296 19.000 -0.005 0.000 0.806 167 A HN 0.394 nan 8.150 nan 0.000 0.448 168 L N -0.754 120.466 121.223 -0.004 0.000 2.017 168 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 168 L C 2.578 179.419 176.870 -0.049 0.000 1.073 168 L CA 1.839 56.660 54.840 -0.033 0.000 0.745 168 L CB -0.649 41.346 42.059 -0.106 0.000 0.894 168 L HN 0.453 nan 8.230 nan 0.000 0.432 169 E N -0.367 119.814 120.200 -0.032 0.000 2.072 169 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 169 E C 2.298 178.889 176.600 -0.014 0.000 0.985 169 E CA 1.140 57.533 56.400 -0.012 0.000 0.801 169 E CB -0.092 29.625 29.700 0.027 0.000 0.750 169 E HN 0.225 nan 8.360 nan 0.000 0.452 170 V N 1.542 121.445 119.914 -0.018 0.000 2.332 170 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 170 V C 2.296 178.350 176.094 -0.067 0.000 1.055 170 V CA 1.545 63.822 62.300 -0.038 0.000 1.038 170 V CB -0.429 31.369 31.823 -0.041 0.000 0.651 170 V HN 0.268 nan 8.190 nan 0.000 0.450 171 L N 0.088 121.276 121.223 -0.059 0.000 2.093 171 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 171 L C 2.429 179.260 176.870 -0.067 0.000 1.085 171 L CA 1.396 56.195 54.840 -0.069 0.000 0.755 171 L CB -0.644 41.384 42.059 -0.051 0.000 0.904 171 L HN 0.387 nan 8.230 nan 0.000 0.435 172 N N -0.302 118.368 118.700 -0.050 0.000 2.188 172 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 172 N C 1.826 177.310 175.510 -0.043 0.000 1.018 172 N CA 1.090 54.116 53.050 -0.040 0.000 0.858 172 N CB -0.090 38.381 38.487 -0.027 0.000 0.989 172 N HN 0.457 nan 8.380 nan 0.000 0.426 173 Q N -0.246 119.526 119.800 -0.045 0.000 2.302 173 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 173 Q C -0.257 175.681 176.000 -0.103 0.000 0.936 173 Q CA 0.506 56.285 55.803 -0.039 0.000 0.886 173 Q CB 0.843 29.580 28.738 -0.002 0.000 0.986 173 Q HN 0.031 nan 8.270 nan 0.000 0.487 174 V N 1.585 121.395 119.914 -0.175 0.000 2.383 174 V HA 0.151 4.271 4.120 -0.000 0.000 0.264 174 V C -2.190 173.752 176.094 -0.253 0.000 1.001 174 V CA -0.994 61.100 62.300 -0.343 0.000 0.828 174 V CB 1.148 32.642 31.823 -0.549 0.000 1.069 174 V HN 0.020 nan 8.190 nan 0.000 0.451 175 P HA -0.026 nan 4.420 nan 0.000 0.220 175 P C 1.090 178.316 177.300 -0.124 0.000 1.148 175 P CA 1.136 64.163 63.100 -0.121 0.000 0.803 175 P CB 0.282 31.932 31.700 -0.083 0.000 0.782 176 L N -1.443 119.686 121.223 -0.156 0.000 2.741 176 L HA 0.163 4.503 4.340 -0.000 0.000 0.237 176 L C 0.672 177.455 176.870 -0.144 0.000 1.178 176 L CA -0.575 54.192 54.840 -0.122 0.000 0.973 176 L CB -0.010 41.998 42.059 -0.085 0.000 1.255 176 L HN -0.194 nan 8.230 nan 0.000 0.498 177 V N 1.376 121.174 119.914 -0.193 0.000 2.617 177 V HA -0.114 4.006 4.120 -0.000 0.000 0.304 177 V C 0.926 176.963 176.094 -0.096 0.000 1.040 177 V CA 0.916 63.111 62.300 -0.174 0.000 1.149 177 V CB 0.873 32.584 31.823 -0.186 0.000 0.914 177 V HN 0.352 nan 8.190 nan 0.000 0.487 178 D N 4.663 125.031 120.400 -0.053 0.000 2.380 178 D HA 0.338 4.978 4.640 -0.000 0.000 0.212 178 D C 0.340 176.610 176.300 -0.050 0.000 1.021 178 D CA 1.157 55.137 54.000 -0.034 0.000 0.884 178 D CB 0.969 41.774 40.800 0.009 0.000 1.001 178 D HN 0.718 nan 8.370 nan 0.000 0.506 179 A N 0.239 123.038 122.820 -0.036 0.000 2.594 179 A HA 0.579 4.899 4.320 -0.000 0.000 0.295 179 A C -1.808 175.749 177.584 -0.044 0.000 1.071 179 A CA -0.545 51.444 52.037 -0.080 0.000 0.685 179 A CB 1.195 20.192 19.000 -0.005 0.000 1.285 179 A HN 0.001 nan 8.150 nan 0.000 0.405 180 L N 0.986 122.162 121.223 -0.079 0.000 2.329 180 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 180 L C -0.466 176.425 176.870 0.034 0.000 1.014 180 L CA -0.453 54.366 54.840 -0.034 0.000 0.814 180 L CB 1.970 43.996 42.059 -0.056 0.000 1.257 180 L HN 0.449 nan 8.230 nan 0.000 0.424 181 V N 4.103 124.044 119.914 0.045 0.000 2.378 181 V HA 0.590 4.710 4.120 -0.000 0.000 0.288 181 V C -0.547 175.567 176.094 0.033 0.000 1.016 181 V CA -0.637 61.718 62.300 0.091 0.000 0.840 181 V CB 1.880 33.715 31.823 0.020 0.000 0.994 181 V HN 0.432 nan 8.190 nan 0.000 0.431 182 V N 7.136 127.086 119.914 0.061 0.000 2.531 182 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 182 V C -2.520 173.595 176.094 0.036 0.000 1.034 182 V CA -2.185 60.120 62.300 0.009 0.000 0.865 182 V CB 2.259 34.070 31.823 -0.019 0.000 0.995 182 V HN 0.669 nan 8.190 nan 0.000 0.424 183 P HA 0.141 nan 4.420 nan 0.000 0.268 183 P C -0.787 176.544 177.300 0.052 0.000 1.205 183 P CA 0.142 63.269 63.100 0.046 0.000 0.771 183 P CB 0.950 32.678 31.700 0.047 0.000 0.858 184 V N 3.329 123.291 119.914 0.081 0.000 2.444 184 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 184 V C 0.392 176.544 176.094 0.098 0.000 1.022 184 V CA 0.190 62.544 62.300 0.090 0.000 0.850 184 V CB 1.175 33.060 31.823 0.105 0.000 0.992 184 V HN 0.719 nan 8.190 nan 0.000 0.426 185 G N 4.350 113.213 108.800 0.105 0.000 2.560 185 G HA2 0.311 4.271 3.960 -0.000 0.000 0.212 185 G HA3 0.311 4.271 3.960 -0.000 0.000 0.212 185 G C 1.134 176.095 174.900 0.101 0.000 2.038 185 G CA 0.461 45.623 45.100 0.102 0.000 0.728 185 G HN 1.079 nan 8.290 nan 0.000 0.784 186 G N -0.275 108.590 108.800 0.107 0.000 2.509 186 G HA2 0.319 4.279 3.960 -0.000 0.000 0.218 186 G HA3 0.319 4.279 3.960 -0.000 0.000 0.218 186 G C 1.346 176.317 174.900 0.118 0.000 1.124 186 G CA 1.252 46.420 45.100 0.115 0.000 0.776 186 G HN 1.925 nan 8.290 nan 0.000 0.547 187 G N -1.272 107.596 108.800 0.113 0.000 2.157 187 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.239 187 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.239 187 G C 1.312 176.263 174.900 0.085 0.000 0.982 187 G CA 0.816 45.974 45.100 0.098 0.000 0.650 187 G HN 1.032 nan 8.290 nan 0.000 0.527 188 G N 0.359 109.225 108.800 0.110 0.000 2.459 188 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 188 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 188 G C 1.674 176.625 174.900 0.086 0.000 1.183 188 G CA 1.964 47.133 45.100 0.115 0.000 0.776 188 G HN 0.725 nan 8.290 nan 0.000 0.552 189 M N -0.045 119.593 119.600 0.063 0.000 2.077 189 M HA -0.005 4.475 4.480 -0.000 0.000 0.261 189 M C 2.531 178.778 176.300 -0.087 0.000 1.070 189 M CA 1.577 56.817 55.300 -0.100 0.000 1.125 189 M CB -0.274 32.065 32.600 -0.436 0.000 1.339 189 M HN 0.080 nan 8.290 nan 0.000 0.409 190 V N 0.638 120.521 119.914 -0.051 0.000 2.407 190 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 190 V C 2.397 178.472 176.094 -0.031 0.000 1.055 190 V CA 2.091 64.372 62.300 -0.031 0.000 1.049 190 V CB -0.749 31.080 31.823 0.010 0.000 0.662 190 V HN 0.636 nan 8.190 nan 0.000 0.455 191 A N -0.131 122.678 122.820 -0.019 0.000 1.873 191 A HA -0.027 4.292 4.320 -0.000 0.000 0.215 191 A C 2.367 179.924 177.584 -0.045 0.000 1.186 191 A CA 1.853 53.862 52.037 -0.046 0.000 0.616 191 A CB -1.372 17.613 19.000 -0.025 0.000 0.823 191 A HN 0.613 nan 8.150 nan 0.000 0.442 192 G N -0.122 108.671 108.800 -0.012 0.000 2.418 192 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 192 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 192 G C 1.543 176.442 174.900 -0.002 0.000 1.158 192 G CA 1.100 46.203 45.100 0.005 0.000 0.771 192 G HN 0.457 nan 8.290 nan 0.000 0.545 193 I N 1.257 121.812 120.570 -0.025 0.000 2.252 193 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 193 I C 3.286 179.383 176.117 -0.034 0.000 1.102 193 I CA 0.892 62.174 61.300 -0.030 0.000 1.385 193 I CB -0.153 37.813 38.000 -0.056 0.000 1.064 193 I HN 0.252 nan 8.210 nan 0.000 0.414 194 A N 1.128 123.916 122.820 -0.053 0.000 1.877 194 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 194 A C 2.278 179.818 177.584 -0.073 0.000 1.186 194 A CA 1.399 53.389 52.037 -0.077 0.000 0.620 194 A CB -0.681 18.256 19.000 -0.106 0.000 0.822 194 A HN 0.297 nan 8.150 nan 0.000 0.443 195 I N 0.258 120.790 120.570 -0.063 0.000 2.151 195 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 195 I C 2.542 178.701 176.117 0.069 0.000 1.080 195 I CA 2.270 63.563 61.300 -0.013 0.000 1.339 195 I CB -1.737 36.276 38.000 0.021 0.000 1.039 195 I HN 0.310 nan 8.210 nan 0.000 0.409 196 T N 1.433 116.049 114.554 0.104 0.000 2.737 196 T HA -0.062 4.287 4.350 -0.000 0.000 0.265 196 T C 2.056 176.778 174.700 0.037 0.000 1.038 196 T CA 0.950 63.163 62.100 0.189 0.000 1.144 196 T CB -0.049 68.916 68.868 0.162 0.000 0.866 196 T HN 0.071 nan 8.240 nan 0.000 0.434 197 I N 1.265 121.826 120.570 -0.016 0.000 2.179 197 I HA -0.079 4.090 4.170 -0.000 0.000 0.242 197 I C 2.217 178.277 176.117 -0.095 0.000 1.088 197 I CA 1.332 62.594 61.300 -0.062 0.000 1.357 197 I CB -0.896 37.060 38.000 -0.072 0.000 1.051 197 I HN 0.153 nan 8.210 nan 0.000 0.409 198 K N 0.374 120.720 120.400 -0.091 0.000 2.439 198 K HA -0.016 4.303 4.320 -0.000 0.000 0.197 198 K C 1.903 178.427 176.600 -0.128 0.000 1.041 198 K CA 0.712 56.940 56.287 -0.099 0.000 0.970 198 K CB -0.507 31.944 32.500 -0.083 0.000 0.773 198 K HN 0.361 nan 8.250 nan 0.000 0.479 199 T N 1.146 115.587 114.554 -0.188 0.000 2.866 199 T HA 0.102 4.452 4.350 -0.000 0.000 0.250 199 T C 2.019 176.486 174.700 -0.387 0.000 1.033 199 T CA 0.516 62.407 62.100 -0.349 0.000 1.145 199 T CB 0.017 68.484 68.868 -0.670 0.000 0.866 199 T HN 0.041 nan 8.240 nan 0.000 0.434 200 L N -0.311 120.698 121.223 -0.356 0.000 2.162 200 L HA 0.221 4.560 4.340 -0.000 0.000 0.205 200 L C 1.134 177.910 176.870 -0.158 0.000 1.086 200 L CA 0.955 55.638 54.840 -0.263 0.000 0.778 200 L CB 0.127 42.082 42.059 -0.172 0.000 0.928 200 L HN 0.003 nan 8.230 nan 0.000 0.446 201 K N -0.470 119.851 120.400 -0.132 0.000 2.984 201 K HA 0.182 4.502 4.320 -0.000 0.000 0.211 201 K C -2.083 174.459 176.600 -0.097 0.000 1.174 201 K CA -0.924 55.301 56.287 -0.102 0.000 0.978 201 K CB 1.645 34.092 32.500 -0.088 0.000 1.212 201 K HN -0.211 nan 8.250 nan 0.000 0.589 202 P HA -0.153 nan 4.420 nan 0.000 0.225 202 P C 1.045 178.298 177.300 -0.078 0.000 1.148 202 P CA 1.053 64.102 63.100 -0.086 0.000 0.779 202 P CB 0.244 31.897 31.700 -0.077 0.000 0.780 203 S N -1.251 114.406 115.700 -0.072 0.000 2.474 203 S HA -0.013 4.456 4.470 -0.000 0.000 0.235 203 S C 1.017 175.571 174.600 -0.076 0.000 0.997 203 S CA 0.112 58.273 58.200 -0.064 0.000 0.949 203 S CB -1.289 61.879 63.200 -0.054 0.000 0.766 203 S HN -0.070 nan 8.310 nan 0.000 0.517 204 V N 3.518 123.378 119.914 -0.090 0.000 2.555 204 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 204 V C 0.463 176.466 176.094 -0.153 0.000 1.044 204 V CA -0.473 61.761 62.300 -0.109 0.000 1.026 204 V CB 0.586 32.346 31.823 -0.104 0.000 0.981 204 V HN 0.309 nan 8.190 nan 0.000 0.480 205 K N 3.436 123.707 120.400 -0.216 0.000 2.237 205 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 205 K C -0.599 175.742 176.600 -0.431 0.000 1.015 205 K CA -0.273 55.779 56.287 -0.392 0.000 0.949 205 K CB 1.620 33.726 32.500 -0.656 0.000 0.976 205 K HN 0.423 nan 8.250 nan 0.000 0.472 206 V N 4.113 123.785 119.914 -0.403 0.000 2.407 206 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 206 V C -1.214 174.784 176.094 -0.159 0.000 1.018 206 V CA -0.880 61.271 62.300 -0.248 0.000 0.842 206 V CB 0.646 32.398 31.823 -0.117 0.000 0.996 206 V HN 0.493 nan 8.190 nan 0.000 0.426 207 Y N 2.583 122.965 120.300 0.137 0.000 2.364 207 Y HA 0.762 5.312 4.550 -0.000 0.000 0.340 207 Y C 0.484 176.505 175.900 0.202 0.000 0.975 207 Y CA -1.115 57.132 58.100 0.245 0.000 1.089 207 Y CB 1.884 40.593 38.460 0.414 0.000 1.192 207 Y HN 0.693 nan 8.280 nan 0.000 0.454 208 A N 2.136 125.182 122.820 0.376 0.000 2.310 208 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 208 A C -0.489 177.271 177.584 0.293 0.000 1.147 208 A CA -0.332 51.858 52.037 0.254 0.000 0.818 208 A CB 0.207 19.321 19.000 0.189 0.000 1.096 208 A HN 0.836 nan 8.150 nan 0.000 0.495 209 A N 2.022 124.966 122.820 0.207 0.000 2.318 209 A HA 0.721 5.041 4.320 -0.000 0.000 0.317 209 A C -0.380 177.284 177.584 0.133 0.000 1.159 209 A CA -0.428 51.720 52.037 0.184 0.000 0.799 209 A CB 0.845 19.915 19.000 0.116 0.000 1.194 209 A HN 0.879 nan 8.150 nan 0.000 0.479 210 E N 2.568 122.844 120.200 0.127 0.000 2.331 210 E HA 0.497 4.847 4.350 -0.000 0.000 0.275 210 E C -2.962 173.677 176.600 0.065 0.000 0.895 210 E CA -2.278 54.181 56.400 0.097 0.000 0.753 210 E CB 2.618 32.388 29.700 0.117 0.000 1.216 210 E HN 0.362 nan 8.360 nan 0.000 0.434 211 P HA -0.003 nan 4.420 nan 0.000 0.271 211 P C 0.397 177.709 177.300 0.020 0.000 1.220 211 P CA 0.122 63.241 63.100 0.032 0.000 0.768 211 P CB 0.888 32.609 31.700 0.035 0.000 0.848 212 S N 2.024 117.719 115.700 -0.007 0.000 2.442 212 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 212 S C 1.332 175.933 174.600 0.002 0.000 1.007 212 S CA 1.148 59.330 58.200 -0.030 0.000 0.965 212 S CB -0.947 62.214 63.200 -0.066 0.000 0.773 212 S HN 0.335 nan 8.310 nan 0.000 0.504 213 N N 2.208 120.916 118.700 0.013 0.000 2.550 213 N HA 0.233 4.973 4.740 -0.000 0.000 0.186 213 N C 0.462 175.995 175.510 0.038 0.000 1.110 213 N CA 0.917 53.982 53.050 0.025 0.000 0.912 213 N CB -0.015 38.486 38.487 0.024 0.000 0.968 213 N HN 0.651 nan 8.380 nan 0.000 0.448 214 A N 0.537 123.383 122.820 0.042 0.000 3.045 214 A HA 0.128 4.448 4.320 -0.000 0.000 0.244 214 A C -0.227 177.395 177.584 0.063 0.000 0.917 214 A CA -0.582 51.486 52.037 0.052 0.000 1.075 214 A CB -0.121 18.911 19.000 0.053 0.000 1.202 214 A HN 0.121 nan 8.150 nan 0.000 0.486 215 D N 0.235 120.677 120.400 0.070 0.000 2.434 215 D HA -0.077 4.563 4.640 -0.000 0.000 0.232 215 D C 0.642 177.024 176.300 0.136 0.000 1.166 215 D CA 0.352 54.418 54.000 0.111 0.000 0.830 215 D CB -0.204 40.659 40.800 0.105 0.000 0.960 215 D HN 0.587 nan 8.370 nan 0.000 0.497 216 D N -0.474 119.973 120.400 0.079 0.000 2.149 216 D HA -0.248 4.392 4.640 -0.000 0.000 0.198 216 D C 1.712 178.033 176.300 0.034 0.000 0.990 216 D CA 0.507 54.527 54.000 0.034 0.000 0.839 216 D CB -0.780 40.026 40.800 0.010 0.000 0.948 216 D HN 0.336 nan 8.370 nan 0.000 0.460 217 C N -0.070 119.285 119.300 0.091 0.000 2.446 217 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 217 C C 2.677 177.746 174.990 0.132 0.000 1.275 217 C CA 0.699 59.790 59.018 0.121 0.000 1.727 217 C CB -1.683 26.147 27.740 0.150 0.000 2.010 217 C HN 0.427 nan 8.230 nan 0.000 0.486 218 Y N 1.502 121.826 120.300 0.040 0.000 2.128 218 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 218 Y C 2.526 178.427 175.900 0.002 0.000 1.154 218 Y CA 2.248 60.358 58.100 0.018 0.000 1.149 218 Y CB -0.577 37.882 38.460 -0.000 0.000 0.976 218 Y HN 0.347 nan 8.280 nan 0.000 0.505 219 Q N -0.101 119.643 119.800 -0.093 0.000 2.119 219 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 219 Q C 2.465 178.330 176.000 -0.224 0.000 0.972 219 Q CA 1.617 57.303 55.803 -0.195 0.000 0.847 219 Q CB -0.503 28.211 28.738 -0.040 0.000 0.903 219 Q HN 0.489 nan 8.270 nan 0.000 0.433 220 S N 0.905 116.489 115.700 -0.194 0.000 2.356 220 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 220 S C 1.830 176.341 174.600 -0.149 0.000 1.032 220 S CA 0.882 58.882 58.200 -0.333 0.000 1.005 220 S CB 0.031 62.938 63.200 -0.487 0.000 0.867 220 S HN 0.245 nan 8.310 nan 0.000 0.449 221 K N 1.049 121.479 120.400 0.050 0.000 2.057 221 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 221 K C 2.152 178.737 176.600 -0.025 0.000 1.049 221 K CA 0.750 57.127 56.287 0.150 0.000 0.931 221 K CB -0.797 31.755 32.500 0.087 0.000 0.714 221 K HN 0.299 nan 8.250 nan 0.000 0.440 222 L N 1.815 122.897 121.223 -0.235 0.000 2.017 222 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 222 L C 1.854 178.645 176.870 -0.133 0.000 1.073 222 L CA 1.913 56.596 54.840 -0.262 0.000 0.745 222 L CB -0.196 41.571 42.059 -0.487 0.000 0.894 222 L HN 0.000 nan 8.230 nan 0.000 0.432 223 K N -0.665 119.656 120.400 -0.132 0.000 2.365 223 K HA 0.214 4.534 4.320 -0.000 0.000 0.197 223 K C 1.155 177.735 176.600 -0.032 0.000 1.042 223 K CA 0.650 56.883 56.287 -0.091 0.000 0.987 223 K CB -0.073 32.353 32.500 -0.123 0.000 0.779 223 K HN 0.561 nan 8.250 nan 0.000 0.484 224 G N 2.389 111.211 108.800 0.035 0.000 2.136 224 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 224 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 224 G C -0.370 174.666 174.900 0.227 0.000 0.989 224 G CA 0.652 45.870 45.100 0.196 0.000 0.682 224 G HN 0.498 nan 8.290 nan 0.000 0.522 225 E N -1.168 118.956 120.200 -0.127 0.000 2.412 225 E HA 0.606 4.956 4.350 -0.000 0.000 0.279 225 E C -0.492 175.516 176.600 -0.986 0.000 0.984 225 E CA -1.487 54.692 56.400 -0.369 0.000 0.788 225 E CB 1.250 30.853 29.700 -0.162 0.000 1.277 225 E HN 0.575 nan 8.360 nan 0.000 0.455 226 L N 1.726 122.211 121.223 -1.231 0.000 2.615 226 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 226 L C -0.886 175.681 176.870 -0.505 0.000 1.183 226 L CA 1.154 55.388 54.840 -1.010 0.000 0.933 226 L CB 0.048 41.708 42.059 -0.664 0.000 1.199 226 L HN 0.671 nan 8.230 nan 0.000 0.487 227 T N 6.918 121.227 114.554 -0.409 0.000 3.077 227 T HA 0.396 4.746 4.350 -0.000 0.000 0.359 227 T C -2.473 172.130 174.700 -0.161 0.000 1.108 227 T CA -0.882 61.073 62.100 -0.241 0.000 1.170 227 T CB 1.003 69.742 68.868 -0.215 0.000 1.045 227 T HN 0.417 nan 8.240 nan 0.000 0.505 228 P HA 0.151 nan 4.420 nan 0.000 0.270 228 P C -0.102 177.159 177.300 -0.066 0.000 1.223 228 P CA -0.509 62.544 63.100 -0.078 0.000 0.785 228 P CB 0.380 32.040 31.700 -0.067 0.000 0.923 229 N N 0.460 119.138 118.700 -0.036 0.000 2.412 229 N HA -0.031 4.709 4.740 -0.000 0.000 0.258 229 N C 1.098 176.562 175.510 -0.076 0.000 1.236 229 N CA -0.054 52.979 53.050 -0.029 0.000 0.882 229 N CB -0.018 38.473 38.487 0.008 0.000 1.066 229 N HN 0.380 nan 8.380 nan 0.000 0.465 230 L N 1.429 122.573 121.223 -0.131 0.000 2.046 230 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 230 L C 0.252 176.844 176.870 -0.464 0.000 1.077 230 L CA 1.305 55.953 54.840 -0.320 0.000 0.747 230 L CB -0.272 41.541 42.059 -0.411 0.000 0.896 230 L HN 0.640 nan 8.230 nan 0.000 0.432 231 H N -2.562 116.510 119.070 0.004 0.000 2.747 231 H HA 0.326 4.882 4.556 -0.000 0.000 0.371 231 H C -2.285 173.050 175.328 0.011 0.000 1.161 231 H CA -2.216 53.836 56.048 0.007 0.000 1.167 231 H CB 0.831 30.598 29.762 0.007 0.000 1.732 231 H HN -0.241 nan 8.280 nan 0.000 0.544 232 P HA -0.014 nan 4.420 nan 0.000 0.258 232 P C -2.428 174.920 177.300 0.081 0.000 1.172 232 P CA -0.589 62.562 63.100 0.086 0.000 0.762 232 P CB -0.174 31.569 31.700 0.071 0.000 0.764 233 P HA 0.089 nan 4.420 nan 0.000 0.268 233 P C -0.534 176.795 177.300 0.048 0.000 1.205 233 P CA 0.312 63.446 63.100 0.057 0.000 0.771 233 P CB 0.579 32.310 31.700 0.052 0.000 0.858 234 E N 0.915 121.140 120.200 0.041 0.000 2.121 234 E HA 0.410 4.760 4.350 -0.000 0.000 0.255 234 E C -0.436 176.181 176.600 0.030 0.000 0.906 234 E CA -0.338 56.081 56.400 0.032 0.000 0.745 234 E CB 0.970 30.684 29.700 0.024 0.000 1.155 234 E HN 0.244 nan 8.360 nan 0.000 0.424 235 T N 1.372 115.946 114.554 0.033 0.000 2.889 235 T HA 0.216 4.566 4.350 -0.000 0.000 0.315 235 T C 0.185 174.905 174.700 0.034 0.000 1.291 235 T CA -0.570 61.549 62.100 0.031 0.000 1.028 235 T CB 1.290 70.178 68.868 0.034 0.000 1.235 235 T HN 0.351 nan 8.240 nan 0.000 0.491 236 I N 3.477 124.065 120.570 0.030 0.000 2.830 236 I HA 0.363 4.533 4.170 -0.000 0.000 0.263 236 I C 1.479 177.619 176.117 0.039 0.000 1.230 236 I CA 0.862 62.183 61.300 0.034 0.000 1.480 236 I CB -0.248 37.768 38.000 0.026 0.000 1.095 236 I HN 0.712 nan 8.210 nan 0.000 0.455 237 A N 0.994 123.836 122.820 0.037 0.000 3.056 237 A HA 0.096 4.416 4.320 -0.000 0.000 0.274 237 A C 1.356 178.972 177.584 0.053 0.000 1.661 237 A CA 0.076 52.139 52.037 0.044 0.000 1.363 237 A CB -1.006 18.018 19.000 0.041 0.000 1.139 237 A HN 0.581 nan 8.150 nan 0.000 0.598 238 D N 1.259 121.693 120.400 0.056 0.000 2.263 238 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 238 D C 1.327 177.664 176.300 0.061 0.000 0.971 238 D CA 1.302 55.336 54.000 0.057 0.000 0.867 238 D CB -0.111 40.723 40.800 0.056 0.000 0.929 238 D HN 0.458 nan 8.370 nan 0.000 0.492 239 G N 1.018 109.859 108.800 0.069 0.000 2.650 239 G HA2 0.018 3.978 3.960 -0.000 0.000 0.214 239 G HA3 0.018 3.978 3.960 -0.000 0.000 0.214 239 G C 1.351 176.305 174.900 0.089 0.000 1.136 239 G CA 0.721 45.868 45.100 0.080 0.000 0.789 239 G HN 0.391 nan 8.290 nan 0.000 0.536 240 V N -2.778 117.184 119.914 0.081 0.000 2.854 240 V HA 0.469 4.589 4.120 -0.000 0.000 0.366 240 V C 1.151 177.287 176.094 0.070 0.000 1.322 240 V CA -0.610 61.739 62.300 0.083 0.000 1.243 240 V CB 0.277 32.151 31.823 0.086 0.000 1.337 240 V HN 0.119 nan 8.190 nan 0.000 0.585 241 K N 0.510 120.947 120.400 0.063 0.000 2.243 241 K HA 0.205 4.525 4.320 -0.000 0.000 0.201 241 K C 0.983 177.615 176.600 0.054 0.000 1.051 241 K CA 0.456 56.777 56.287 0.056 0.000 0.970 241 K CB 0.137 32.668 32.500 0.051 0.000 0.755 241 K HN 0.540 nan 8.250 nan 0.000 0.465 242 S N 1.471 117.205 115.700 0.057 0.000 2.560 242 S HA 0.056 4.526 4.470 -0.000 0.000 0.284 242 S C 0.118 174.755 174.600 0.062 0.000 1.327 242 S CA -0.334 57.901 58.200 0.058 0.000 1.055 242 S CB 1.129 64.367 63.200 0.062 0.000 0.868 242 S HN 0.080 nan 8.310 nan 0.000 0.506 243 S N 1.971 117.703 115.700 0.054 0.000 2.601 243 S HA 0.345 4.815 4.470 -0.000 0.000 0.271 243 S C 0.817 175.455 174.600 0.064 0.000 1.305 243 S CA -0.809 57.418 58.200 0.046 0.000 1.022 243 S CB 0.164 63.374 63.200 0.017 0.000 0.940 243 S HN 0.626 nan 8.310 nan 0.000 0.525 244 I N -0.006 120.605 120.570 0.068 0.000 3.112 244 I HA 0.640 4.809 4.170 -0.000 0.000 0.284 244 I C 0.705 176.869 176.117 0.079 0.000 1.227 244 I CA -0.322 61.036 61.300 0.098 0.000 1.369 244 I CB -0.048 38.037 38.000 0.142 0.000 1.376 244 I HN 0.572 nan 8.210 nan 0.000 0.608 245 G N 2.960 111.823 108.800 0.104 0.000 3.105 245 G HA2 0.480 4.440 3.960 -0.000 0.000 0.277 245 G HA3 0.480 4.440 3.960 -0.000 0.000 0.277 245 G C 0.260 175.232 174.900 0.120 0.000 1.375 245 G CA -1.021 44.123 45.100 0.074 0.000 0.962 245 G HN 0.725 nan 8.290 nan 0.000 0.541 246 L N -0.103 121.168 121.223 0.080 0.000 2.127 246 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 246 L C 2.301 179.250 176.870 0.131 0.000 1.089 246 L CA 0.969 55.878 54.840 0.114 0.000 0.757 246 L CB -0.134 41.961 42.059 0.060 0.000 0.899 246 L HN 0.357 nan 8.230 nan 0.000 0.434 247 N N -1.091 117.663 118.700 0.090 0.000 2.395 247 N HA -0.079 4.661 4.740 -0.000 0.000 0.175 247 N C 1.894 177.457 175.510 0.089 0.000 1.029 247 N CA 1.571 54.671 53.050 0.083 0.000 0.897 247 N CB -0.110 38.409 38.487 0.052 0.000 0.991 247 N HN 0.406 nan 8.380 nan 0.000 0.441 248 T N -2.961 111.659 114.554 0.110 0.000 3.031 248 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 248 T C 1.668 176.441 174.700 0.122 0.000 1.060 248 T CA -0.175 61.982 62.100 0.094 0.000 1.135 248 T CB -0.435 68.495 68.868 0.103 0.000 0.896 248 T HN 0.363 nan 8.240 nan 0.000 0.472 249 W N 3.253 124.562 121.300 0.014 0.000 2.317 249 W HA -0.094 4.566 4.660 -0.000 0.000 0.318 249 W C -1.689 174.842 176.519 0.020 0.000 1.227 249 W CA 1.319 58.672 57.345 0.014 0.000 1.269 249 W CB -1.313 28.156 29.460 0.015 0.000 1.155 249 W HN 0.271 nan 8.180 nan 0.000 0.484 250 P HA -0.212 nan 4.420 nan 0.000 0.215 250 P C 1.752 178.836 177.300 -0.361 0.000 1.153 250 P CA 2.317 65.171 63.100 -0.410 0.000 0.853 250 P CB -0.359 31.353 31.700 0.020 0.000 0.788 251 I N -1.423 118.934 120.570 -0.355 0.000 2.179 251 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 251 I C 2.310 178.202 176.117 -0.376 0.000 1.088 251 I CA 1.380 62.346 61.300 -0.556 0.000 1.357 251 I CB -0.582 37.150 38.000 -0.447 0.000 1.051 251 I HN -0.142 nan 8.210 nan 0.000 0.409 252 I N 0.365 120.780 120.570 -0.258 0.000 2.226 252 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 252 I C 2.812 178.769 176.117 -0.266 0.000 1.100 252 I CA 1.280 62.485 61.300 -0.159 0.000 1.374 252 I CB -0.445 37.571 38.000 0.028 0.000 1.057 252 I HN 0.203 nan 8.210 nan 0.000 0.413 253 R N 0.970 121.098 120.500 -0.619 0.000 2.096 253 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 253 R C 1.549 177.648 176.300 -0.334 0.000 1.139 253 R CA 2.405 58.068 56.100 -0.728 0.000 0.952 253 R CB -0.182 29.294 30.300 -1.373 0.000 0.854 253 R HN 0.347 nan 8.270 nan 0.000 0.436 254 D N -0.554 119.678 120.400 -0.280 0.000 2.301 254 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 254 D C 1.608 177.837 176.300 -0.118 0.000 0.979 254 D CA 0.780 54.698 54.000 -0.136 0.000 0.874 254 D CB 0.324 41.116 40.800 -0.013 0.000 0.968 254 D HN 0.308 nan 8.370 nan 0.000 0.510 255 L N 0.055 121.176 121.223 -0.170 0.000 2.781 255 L HA 0.215 4.555 4.340 -0.000 0.000 0.245 255 L C 0.142 176.950 176.870 -0.104 0.000 1.118 255 L CA 0.038 54.793 54.840 -0.142 0.000 0.918 255 L CB 1.344 43.281 42.059 -0.203 0.000 1.246 255 L HN -0.259 nan 8.230 nan 0.000 0.526 256 V N 1.125 120.988 119.914 -0.085 0.000 2.432 256 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 256 V C 0.710 176.816 176.094 0.020 0.000 1.043 256 V CA -0.173 62.114 62.300 -0.020 0.000 0.925 256 V CB 1.555 33.389 31.823 0.017 0.000 0.985 256 V HN 0.172 nan 8.190 nan 0.000 0.466 257 D N 2.292 122.723 120.400 0.051 0.000 2.149 257 D HA 0.016 4.656 4.640 -0.000 0.000 0.201 257 D C 0.336 176.754 176.300 0.196 0.000 0.972 257 D CA 1.298 55.358 54.000 0.101 0.000 0.835 257 D CB 0.542 41.378 40.800 0.060 0.000 0.966 257 D HN 0.599 nan 8.370 nan 0.000 0.476 258 D N -1.337 119.254 120.400 0.318 0.000 2.653 258 D HA 0.233 4.873 4.640 -0.000 0.000 0.258 258 D C -1.541 174.845 176.300 0.143 0.000 1.252 258 D CA -0.541 53.548 54.000 0.148 0.000 0.777 258 D CB 2.472 43.243 40.800 -0.048 0.000 1.339 258 D HN -0.335 nan 8.370 nan 0.000 0.422 259 V N 1.990 121.883 119.914 -0.036 0.000 2.487 259 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 259 V C -0.627 175.406 176.094 -0.102 0.000 1.028 259 V CA -0.658 61.691 62.300 0.082 0.000 0.860 259 V CB 1.186 33.127 31.823 0.197 0.000 0.991 259 V HN 0.357 nan 8.190 nan 0.000 0.427 260 F N 2.616 122.675 119.950 0.181 0.000 2.411 260 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 260 F C 0.926 176.759 175.800 0.056 0.000 1.123 260 F CA -0.532 57.555 58.000 0.146 0.000 1.044 260 F CB 2.010 41.115 39.000 0.174 0.000 1.135 260 F HN 0.554 nan 8.300 nan 0.000 0.461 261 T N 0.692 115.295 114.554 0.081 0.000 2.909 261 T HA 0.772 5.122 4.350 -0.000 0.000 0.286 261 T C -0.528 174.187 174.700 0.024 0.000 1.002 261 T CA -0.718 61.369 62.100 -0.021 0.000 1.074 261 T CB 1.514 70.241 68.868 -0.235 0.000 0.984 261 T HN 0.547 nan 8.240 nan 0.000 0.495 262 V N -0.480 119.443 119.914 0.014 0.000 2.808 262 V HA 0.772 4.892 4.120 -0.000 0.000 0.308 262 V C 0.374 176.469 176.094 0.002 0.000 1.099 262 V CA -0.845 61.465 62.300 0.017 0.000 0.920 262 V CB 0.987 32.826 31.823 0.027 0.000 1.014 262 V HN 1.266 nan 8.190 nan 0.000 0.425 263 T N -0.114 114.439 114.554 -0.002 0.000 2.726 263 T HA 0.304 4.654 4.350 -0.000 0.000 0.294 263 T C 0.853 175.553 174.700 0.001 0.000 1.013 263 T CA 0.149 62.246 62.100 -0.005 0.000 0.996 263 T CB 0.917 69.779 68.868 -0.010 0.000 1.016 263 T HN 0.766 nan 8.240 nan 0.000 0.529 264 E N 0.629 120.830 120.200 0.001 0.000 2.106 264 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 264 E C 1.762 178.365 176.600 0.004 0.000 0.984 264 E CA 1.199 57.602 56.400 0.004 0.000 0.806 264 E CB -0.321 29.383 29.700 0.006 0.000 0.750 264 E HN 0.668 nan 8.360 nan 0.000 0.458 265 D N 0.870 121.272 120.400 0.003 0.000 2.144 265 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 265 D C 1.801 178.120 176.300 0.031 0.000 0.978 265 D CA 0.727 54.732 54.000 0.009 0.000 0.833 265 D CB -0.122 40.672 40.800 -0.010 0.000 0.961 265 D HN 0.313 nan 8.370 nan 0.000 0.470 266 E N 0.105 120.319 120.200 0.023 0.000 2.072 266 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 266 E C 2.277 178.903 176.600 0.044 0.000 0.985 266 E CA 0.458 56.888 56.400 0.049 0.000 0.801 266 E CB 0.015 29.730 29.700 0.026 0.000 0.750 266 E HN 0.304 nan 8.360 nan 0.000 0.452 267 I N 1.153 121.727 120.570 0.006 0.000 2.179 267 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 267 I C 2.281 178.354 176.117 -0.074 0.000 1.088 267 I CA 1.256 62.538 61.300 -0.029 0.000 1.357 267 I CB -0.179 37.809 38.000 -0.021 0.000 1.051 267 I HN -0.007 nan 8.210 nan 0.000 0.409 268 K N -0.069 120.301 120.400 -0.050 0.000 2.026 268 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 268 K C 2.234 178.767 176.600 -0.113 0.000 1.048 268 K CA 1.777 58.010 56.287 -0.090 0.000 0.929 268 K CB -0.405 32.079 32.500 -0.028 0.000 0.713 268 K HN 0.242 nan 8.250 nan 0.000 0.439 269 Y N 1.233 121.451 120.300 -0.136 0.000 2.200 269 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 269 Y C 2.143 177.946 175.900 -0.161 0.000 1.137 269 Y CA 1.357 59.381 58.100 -0.127 0.000 1.163 269 Y CB -0.390 38.021 38.460 -0.082 0.000 0.988 269 Y HN 0.035 nan 8.280 nan 0.000 0.518 270 A N -0.794 121.889 122.820 -0.229 0.000 1.930 270 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 270 A C 2.200 179.553 177.584 -0.385 0.000 1.175 270 A CA 2.083 53.938 52.037 -0.304 0.000 0.627 270 A CB -1.255 17.669 19.000 -0.127 0.000 0.815 270 A HN 0.510 nan 8.150 nan 0.000 0.443 271 T N -0.465 113.832 114.554 -0.427 0.000 2.708 271 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 271 T C 2.074 176.160 174.700 -1.023 0.000 1.037 271 T CA 1.634 63.329 62.100 -0.675 0.000 1.146 271 T CB -0.269 68.182 68.868 -0.695 0.000 0.865 271 T HN 0.643 nan 8.240 nan 0.000 0.435 272 Q N -0.036 119.258 119.800 -0.842 0.000 2.135 272 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 272 Q C 2.204 177.980 176.000 -0.373 0.000 0.981 272 Q CA 1.066 56.524 55.803 -0.576 0.000 0.856 272 Q CB -0.230 28.323 28.738 -0.309 0.000 0.902 272 Q HN 0.290 nan 8.270 nan 0.000 0.425 273 L N -0.391 120.539 121.223 -0.489 0.000 2.046 273 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 273 L C 2.213 178.917 176.870 -0.277 0.000 1.077 273 L CA 1.327 55.923 54.840 -0.406 0.000 0.747 273 L CB -0.627 41.121 42.059 -0.518 0.000 0.896 273 L HN 0.111 nan 8.230 nan 0.000 0.432 274 V N -1.898 117.827 119.914 -0.315 0.000 2.358 274 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 274 V C 2.256 178.318 176.094 -0.052 0.000 1.047 274 V CA 1.423 63.570 62.300 -0.256 0.000 1.035 274 V CB -0.736 30.915 31.823 -0.287 0.000 0.658 274 V HN 0.473 nan 8.190 nan 0.000 0.452 275 W N 0.868 122.076 121.300 -0.154 0.000 2.333 275 W HA -0.135 4.525 4.660 -0.000 0.000 0.316 275 W C 2.550 179.007 176.519 -0.103 0.000 1.215 275 W CA 1.399 58.677 57.345 -0.112 0.000 1.278 275 W CB -1.176 28.233 29.460 -0.085 0.000 1.154 275 W HN 0.350 nan 8.180 nan 0.000 0.486 276 E N -0.690 119.589 120.200 0.132 0.000 2.072 276 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 276 E C 2.260 178.858 176.600 -0.004 0.000 0.982 276 E CA 0.983 57.413 56.400 0.051 0.000 0.803 276 E CB -0.110 29.601 29.700 0.019 0.000 0.755 276 E HN -0.032 nan 8.360 nan 0.000 0.453 277 R N -0.313 120.158 120.500 -0.049 0.000 2.112 277 R HA 0.194 4.534 4.340 -0.000 0.000 0.216 277 R C 1.862 178.114 176.300 -0.079 0.000 1.080 277 R CA 0.993 57.051 56.100 -0.071 0.000 0.996 277 R CB 0.206 30.443 30.300 -0.105 0.000 0.902 277 R HN 0.149 nan 8.270 nan 0.000 0.449 278 M N -0.008 119.531 119.600 -0.102 0.000 2.421 278 M HA 0.140 4.620 4.480 -0.000 0.000 0.258 278 M C -0.264 176.009 176.300 -0.045 0.000 1.122 278 M CA 0.127 55.358 55.300 -0.116 0.000 1.078 278 M CB 0.749 33.199 32.600 -0.250 0.000 1.380 278 M HN -0.169 nan 8.290 nan 0.000 0.499 279 K N 0.933 121.329 120.400 -0.007 0.000 3.230 279 K HA -0.122 4.198 4.320 -0.000 0.000 0.285 279 K C -0.850 175.771 176.600 0.035 0.000 1.196 279 K CA 0.675 56.973 56.287 0.019 0.000 0.838 279 K CB -2.825 29.681 32.500 0.011 0.000 1.262 279 K HN 0.408 nan 8.250 nan 0.000 0.492 280 L N 0.946 122.191 121.223 0.036 0.000 2.287 280 L HA 0.296 4.636 4.340 -0.000 0.000 0.287 280 L C 0.668 177.605 176.870 0.112 0.000 1.022 280 L CA -1.083 53.771 54.840 0.022 0.000 0.814 280 L CB 0.935 42.935 42.059 -0.097 0.000 1.217 280 L HN -0.089 nan 8.230 nan 0.000 0.420 281 L N 6.378 127.621 121.223 0.033 0.000 2.391 281 L HA 0.281 4.621 4.340 -0.000 0.000 0.249 281 L C 0.230 177.192 176.870 0.153 0.000 1.308 281 L CA -0.070 54.763 54.840 -0.011 0.000 1.209 281 L CB -0.646 41.321 42.059 -0.154 0.000 1.401 281 L HN 0.394 nan 8.230 nan 0.000 0.416 282 I N -0.236 120.532 120.570 0.330 0.000 2.638 282 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 282 I C 0.495 176.813 176.117 0.335 0.000 1.088 282 I CA -0.568 60.864 61.300 0.220 0.000 1.397 282 I CB 0.539 38.591 38.000 0.087 0.000 1.414 282 I HN 0.557 nan 8.210 nan 0.000 0.566 283 E N 5.594 125.908 120.200 0.190 0.000 2.373 283 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 283 E C -2.021 174.643 176.600 0.107 0.000 1.073 283 E CA -1.706 54.803 56.400 0.182 0.000 0.894 283 E CB 0.246 30.019 29.700 0.123 0.000 1.008 283 E HN 0.460 nan 8.360 nan 0.000 0.420 284 P HA -0.218 nan 4.420 nan 0.000 0.217 284 P C 1.101 178.403 177.300 0.002 0.000 1.148 284 P CA 1.380 64.473 63.100 -0.011 0.000 0.828 284 P CB -0.121 31.583 31.700 0.007 0.000 0.783 285 T N 0.163 114.742 114.554 0.042 0.000 2.737 285 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 285 T C 1.953 176.684 174.700 0.052 0.000 1.040 285 T CA 1.810 63.943 62.100 0.055 0.000 1.142 285 T CB -0.754 68.162 68.868 0.081 0.000 0.861 285 T HN 0.151 nan 8.240 nan 0.000 0.456 286 A N 0.898 123.749 122.820 0.051 0.000 2.119 286 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 286 A C 2.431 180.020 177.584 0.009 0.000 1.153 286 A CA 1.202 53.266 52.037 0.045 0.000 0.692 286 A CB -0.752 18.282 19.000 0.056 0.000 0.799 286 A HN 0.511 nan 8.150 nan 0.000 0.458 287 G N -0.879 107.901 108.800 -0.033 0.000 2.712 287 G HA2 0.096 4.056 3.960 -0.000 0.000 0.212 287 G HA3 0.096 4.056 3.960 -0.000 0.000 0.212 287 G C 1.276 176.148 174.900 -0.047 0.000 1.142 287 G CA 0.858 45.911 45.100 -0.079 0.000 0.789 287 G HN 0.250 nan 8.290 nan 0.000 0.535 288 V N 1.591 121.496 119.914 -0.016 0.000 2.392 288 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 288 V C 3.072 179.162 176.094 -0.006 0.000 1.059 288 V CA 2.091 64.391 62.300 -0.000 0.000 1.051 288 V CB -0.845 30.994 31.823 0.027 0.000 0.658 288 V HN 0.406 nan 8.190 nan 0.000 0.455 289 G N -0.206 108.590 108.800 -0.006 0.000 2.421 289 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 289 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 289 G C 1.567 176.410 174.900 -0.096 0.000 1.171 289 G CA 1.103 46.183 45.100 -0.033 0.000 0.775 289 G HN 0.447 nan 8.290 nan 0.000 0.543 290 L N 1.481 122.675 121.223 -0.048 0.000 2.046 290 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 290 L C 3.060 179.866 176.870 -0.106 0.000 1.077 290 L CA 2.096 56.901 54.840 -0.057 0.000 0.747 290 L CB -0.791 41.298 42.059 0.049 0.000 0.896 290 L HN 0.246 nan 8.230 nan 0.000 0.432 291 A N -0.268 122.508 122.820 -0.073 0.000 1.892 291 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 291 A C 2.490 180.023 177.584 -0.085 0.000 1.188 291 A CA 2.240 54.246 52.037 -0.050 0.000 0.631 291 A CB -1.316 17.672 19.000 -0.021 0.000 0.822 291 A HN 0.610 nan 8.150 nan 0.000 0.447 292 A N -0.663 122.088 122.820 -0.114 0.000 1.883 292 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 292 A C 2.224 179.512 177.584 -0.495 0.000 1.186 292 A CA 1.957 53.895 52.037 -0.163 0.000 0.624 292 A CB -1.113 17.834 19.000 -0.088 0.000 0.822 292 A HN 0.493 nan 8.150 nan 0.000 0.444 293 V N -0.069 119.413 119.914 -0.720 0.000 2.469 293 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 293 V C 2.303 178.068 176.094 -0.548 0.000 1.064 293 V CA 1.888 63.511 62.300 -1.128 0.000 1.066 293 V CB -0.612 30.752 31.823 -0.766 0.000 0.667 293 V HN 0.557 nan 8.190 nan 0.000 0.461 294 L N 0.223 121.288 121.223 -0.263 0.000 2.558 294 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 294 L C 1.416 178.269 176.870 -0.028 0.000 1.128 294 L CA 0.069 54.854 54.840 -0.092 0.000 0.868 294 L CB -0.241 41.809 42.059 -0.016 0.000 1.006 294 L HN 0.451 nan 8.230 nan 0.000 0.454 295 S N -1.239 114.443 115.700 -0.029 0.000 2.584 295 S HA -0.022 4.448 4.470 -0.000 0.000 0.270 295 S C 0.862 175.521 174.600 0.097 0.000 1.346 295 S CA -0.454 57.777 58.200 0.051 0.000 1.018 295 S CB 1.498 64.755 63.200 0.096 0.000 0.899 295 S HN 0.118 nan 8.310 nan 0.000 0.542 296 Q N 0.453 120.313 119.800 0.100 0.000 2.096 296 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 296 Q C 1.883 177.984 176.000 0.168 0.000 0.982 296 Q CA 2.217 58.083 55.803 0.105 0.000 0.850 296 Q CB -0.656 28.129 28.738 0.079 0.000 0.901 296 Q HN 0.994 nan 8.270 nan 0.000 0.422 297 H N -1.263 117.883 119.070 0.128 0.000 2.456 297 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 297 H C 1.182 176.658 175.328 0.247 0.000 1.079 297 H CA 1.319 57.477 56.048 0.184 0.000 1.322 297 H CB -0.332 29.563 29.762 0.221 0.000 1.388 297 H HN 0.351 nan 8.280 nan 0.000 0.538 298 F N 0.867 120.775 119.950 -0.071 0.000 2.502 298 F HA -0.078 4.449 4.527 0.000 0.000 0.298 298 F C 2.122 177.780 175.800 -0.237 0.000 1.111 298 F CA 0.817 58.592 58.000 -0.376 0.000 1.445 298 F CB -0.003 38.670 39.000 -0.545 0.000 1.081 298 F HN 0.241 nan 8.300 nan 0.000 0.558 299 Q N -0.756 119.035 119.800 -0.014 0.000 2.291 299 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 299 Q C 2.102 178.036 176.000 -0.110 0.000 0.976 299 Q CA 1.787 57.570 55.803 -0.034 0.000 0.875 299 Q CB -0.393 28.354 28.738 0.015 0.000 0.927 299 Q HN 0.503 nan 8.270 nan 0.000 0.450 300 T N -2.732 111.716 114.554 -0.177 0.000 3.072 300 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 300 T C 0.862 175.425 174.700 -0.228 0.000 1.127 300 T CA -0.096 61.898 62.100 -0.176 0.000 1.107 300 T CB -0.118 68.634 68.868 -0.193 0.000 0.910 300 T HN -0.109 nan 8.240 nan 0.000 0.513 301 V N 3.097 122.776 119.914 -0.391 0.000 2.521 301 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 301 V C 0.961 176.928 176.094 -0.211 0.000 1.034 301 V CA -0.560 61.487 62.300 -0.421 0.000 1.045 301 V CB 0.648 31.894 31.823 -0.963 0.000 0.974 301 V HN 0.617 nan 8.190 nan 0.000 0.480 302 S N 8.105 123.739 115.700 -0.111 0.000 2.599 302 S HA 0.006 4.476 4.470 -0.000 0.000 0.303 302 S C -0.648 173.931 174.600 -0.036 0.000 1.267 302 S CA -0.468 57.702 58.200 -0.052 0.000 1.055 302 S CB 0.528 63.716 63.200 -0.020 0.000 0.790 302 S HN 0.733 nan 8.310 nan 0.000 0.500 303 P HA -0.095 nan 4.420 nan 0.000 0.223 303 P C 0.802 178.108 177.300 0.010 0.000 1.144 303 P CA 1.057 64.156 63.100 -0.002 0.000 0.783 303 P CB 0.049 31.748 31.700 -0.001 0.000 0.771 304 E N -0.166 120.038 120.200 0.007 0.000 2.153 304 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 304 E C 0.489 177.103 176.600 0.023 0.000 0.988 304 E CA 0.511 56.918 56.400 0.012 0.000 0.811 304 E CB -0.193 29.510 29.700 0.005 0.000 0.746 304 E HN 0.074 nan 8.360 nan 0.000 0.466 305 V N 2.482 122.414 119.914 0.031 0.000 2.157 305 V HA -0.024 4.096 4.120 -0.000 0.000 0.241 305 V C 1.010 177.154 176.094 0.083 0.000 1.349 305 V CA 0.531 62.867 62.300 0.060 0.000 1.319 305 V CB 0.087 31.965 31.823 0.092 0.000 1.421 305 V HN 0.077 nan 8.190 nan 0.000 0.501 306 K N 2.996 123.438 120.400 0.070 0.000 2.244 306 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 306 K C 0.630 177.297 176.600 0.112 0.000 1.052 306 K CA 0.709 57.044 56.287 0.080 0.000 0.980 306 K CB 0.230 32.767 32.500 0.062 0.000 0.838 306 K HN 0.647 nan 8.250 nan 0.000 0.481 307 N N 0.885 119.657 118.700 0.120 0.000 2.462 307 N HA 0.280 5.020 4.740 -0.000 0.000 0.242 307 N C -1.175 174.426 175.510 0.151 0.000 1.010 307 N CA -0.174 52.995 53.050 0.198 0.000 0.939 307 N CB 1.214 39.769 38.487 0.113 0.000 1.127 307 N HN 0.035 nan 8.380 nan 0.000 0.509 308 I N 1.697 122.382 120.570 0.191 0.000 2.362 308 I HA 0.231 4.401 4.170 -0.000 0.000 0.289 308 I C -0.325 175.826 176.117 0.057 0.000 0.994 308 I CA -0.892 60.463 61.300 0.091 0.000 1.158 308 I CB 1.450 39.476 38.000 0.042 0.000 1.315 308 I HN 0.493 nan 8.210 nan 0.000 0.451 309 C N 8.399 127.703 119.300 0.007 0.000 2.265 309 C HA 0.541 5.001 4.460 -0.000 0.000 0.332 309 C C 0.191 175.120 174.990 -0.102 0.000 1.248 309 C CA -0.473 58.525 59.018 -0.034 0.000 1.727 309 C CB -1.036 26.683 27.740 -0.034 0.000 2.348 309 C HN 0.605 nan 8.230 nan 0.000 0.519 310 I N 6.696 127.136 120.570 -0.216 0.000 2.353 310 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 310 I C -0.065 176.019 176.117 -0.055 0.000 0.992 310 I CA -0.419 60.776 61.300 -0.175 0.000 1.268 310 I CB 1.572 39.394 38.000 -0.297 0.000 1.387 310 I HN 0.289 nan 8.210 nan 0.000 0.478 311 V N 7.633 127.532 119.914 -0.025 0.000 2.372 311 V HA 0.137 4.257 4.120 -0.000 0.000 0.261 311 V C 0.442 176.555 176.094 0.031 0.000 1.055 311 V CA -0.357 61.938 62.300 -0.008 0.000 0.930 311 V CB 0.477 32.257 31.823 -0.070 0.000 1.031 311 V HN 0.475 nan 8.190 nan 0.000 0.479 312 L N 5.381 126.647 121.223 0.072 0.000 2.404 312 L HA 0.137 4.477 4.340 -0.000 0.000 0.277 312 L C 1.699 178.605 176.870 0.060 0.000 1.184 312 L CA -0.074 54.804 54.840 0.065 0.000 1.013 312 L CB 0.503 42.589 42.059 0.044 0.000 1.318 312 L HN 0.860 nan 8.230 nan 0.000 0.435 313 S N 0.636 116.392 115.700 0.093 0.000 2.423 313 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 313 S C 0.901 175.673 174.600 0.287 0.000 1.014 313 S CA 0.391 58.720 58.200 0.215 0.000 0.965 313 S CB 0.149 63.485 63.200 0.226 0.000 0.785 313 S HN 0.653 nan 8.310 nan 0.000 0.495 314 G N -1.454 107.436 108.800 0.150 0.000 2.601 314 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 314 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 314 G C -0.241 174.694 174.900 0.059 0.000 1.456 314 G CA -0.267 44.891 45.100 0.098 0.000 0.804 314 G HN 0.433 nan 8.290 nan 0.000 0.499 315 G N -0.476 108.350 108.800 0.042 0.000 4.110 315 G HA2 0.191 4.151 3.960 -0.000 0.000 0.292 315 G HA3 0.191 4.151 3.960 -0.000 0.000 0.292 315 G C -0.018 174.911 174.900 0.048 0.000 1.020 315 G CA -0.297 44.831 45.100 0.046 0.000 0.808 315 G HN 0.368 nan 8.290 nan 0.000 0.474 316 N N 1.701 120.428 118.700 0.045 0.000 3.124 316 N HA 0.139 4.879 4.740 -0.000 0.000 0.284 316 N C -0.391 175.152 175.510 0.055 0.000 1.209 316 N CA 0.099 53.172 53.050 0.038 0.000 1.149 316 N CB 1.678 40.178 38.487 0.021 0.000 1.434 316 N HN 0.146 nan 8.380 nan 0.000 0.529 317 V N 0.592 120.541 119.914 0.059 0.000 2.439 317 V HA 0.200 4.320 4.120 -0.000 0.000 0.282 317 V C -0.135 175.984 176.094 0.042 0.000 1.039 317 V CA -0.842 61.503 62.300 0.075 0.000 0.913 317 V CB 1.467 33.363 31.823 0.122 0.000 0.983 317 V HN 0.283 nan 8.190 nan 0.000 0.460 318 D N 4.748 125.179 120.400 0.052 0.000 2.344 318 D HA 0.184 4.824 4.640 -0.000 0.000 0.253 318 D C 0.904 177.217 176.300 0.021 0.000 1.255 318 D CA 0.204 54.225 54.000 0.035 0.000 0.894 318 D CB 0.568 41.394 40.800 0.043 0.000 1.067 318 D HN 0.611 nan 8.370 nan 0.000 0.492 319 L N 3.134 124.354 121.223 -0.006 0.000 2.645 319 L HA 0.051 4.391 4.340 -0.000 0.000 0.235 319 L C 1.918 178.777 176.870 -0.018 0.000 1.150 319 L CA 0.359 55.179 54.840 -0.033 0.000 0.911 319 L CB -0.502 41.518 42.059 -0.064 0.000 1.077 319 L HN 0.512 nan 8.230 nan 0.000 0.438 320 T N -4.796 109.759 114.554 0.002 0.000 3.060 320 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 320 T C 0.653 175.363 174.700 0.017 0.000 1.079 320 T CA 0.059 62.163 62.100 0.007 0.000 1.013 320 T CB 0.071 68.945 68.868 0.010 0.000 0.975 320 T HN 0.225 nan 8.240 nan 0.000 0.518 321 S N 1.891 117.608 115.700 0.028 0.000 2.736 321 S HA 0.678 5.148 4.470 -0.000 0.000 0.285 321 S C -0.783 173.855 174.600 0.064 0.000 1.163 321 S CA -1.190 57.035 58.200 0.042 0.000 1.025 321 S CB 1.269 64.496 63.200 0.044 0.000 1.030 321 S HN 0.617 nan 8.310 nan 0.000 0.486 322 L N 0.497 121.760 121.223 0.067 0.000 2.329 322 L HA 0.867 5.207 4.340 -0.000 0.000 0.279 322 L C -0.103 176.823 176.870 0.094 0.000 1.014 322 L CA -0.634 54.268 54.840 0.103 0.000 0.814 322 L CB 1.759 43.873 42.059 0.093 0.000 1.257 322 L HN 0.509 nan 8.230 nan 0.000 0.424 323 S N 0.000 115.768 115.700 0.113 0.000 2.498 323 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 323 S CA 0.000 58.247 58.200 0.078 0.000 1.107 323 S CB 0.000 63.239 63.200 0.065 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517