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 1vhc_1_F DATA FIRST_RESID 1 DATA SEQUENCE LSYTTQQIIE KLRELKIVPV IALDNADDIL PLADTLAKNG LSVAEITFRS DATA SEQUENCE EAAADAIRLL RANRPDFLIA AGTVLTAEQV VLAKSSGADF VVTPGLNPKI DATA SEQUENCE VKLCQDLNFP ITPGVNNPXA IEIALEXGIS AVKFFPAEAS GGVKXIKALL DATA SEQUENCE GPYAQLQIXP TGGIGLHNIR DYLAIPNIVA CGGSWFVEKK LIQSNNWDEI DATA SEQUENCE GRLVREVIDI IKE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.721 176.870 -0.249 0.000 1.165 1 L CA 0.000 54.743 54.840 -0.162 0.000 0.813 1 L CB 0.000 42.009 42.059 -0.083 0.000 0.961 2 S N -0.543 114.915 115.700 -0.405 0.000 2.532 2 S HA 0.810 5.281 4.470 0.000 0.000 0.299 2 S C -1.601 172.738 174.600 -0.435 0.000 1.105 2 S CA -0.354 57.673 58.200 -0.287 0.000 1.018 2 S CB 1.116 64.242 63.200 -0.124 0.000 1.021 2 S HN 0.487 nan 8.310 nan 0.000 0.483 3 Y N 1.941 122.273 120.300 0.053 0.000 2.393 3 Y HA 0.398 4.948 4.550 0.000 0.000 0.341 3 Y C 1.180 177.094 175.900 0.024 0.000 0.988 3 Y CA -0.765 57.352 58.100 0.029 0.000 1.078 3 Y CB 1.577 40.047 38.460 0.018 0.000 1.203 3 Y HN 0.707 nan 8.280 nan 0.000 0.453 4 T N -2.184 112.462 114.554 0.153 0.000 2.802 4 T HA 0.037 4.387 4.350 0.000 0.000 0.305 4 T C 1.164 175.895 174.700 0.051 0.000 1.053 4 T CA -0.105 62.045 62.100 0.083 0.000 1.058 4 T CB 0.821 69.720 68.868 0.052 0.000 0.988 4 T HN 0.740 nan 8.240 nan 0.000 0.539 5 T N 0.878 115.439 114.554 0.013 0.000 2.665 5 T HA -0.185 4.165 4.350 0.000 0.000 0.268 5 T C 1.987 176.640 174.700 -0.078 0.000 1.035 5 T CA 1.872 63.941 62.100 -0.051 0.000 1.151 5 T CB -0.477 68.365 68.868 -0.043 0.000 0.862 5 T HN 0.716 nan 8.240 nan 0.000 0.438 6 Q N 1.058 120.835 119.800 -0.039 0.000 2.124 6 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 6 Q C 2.283 178.253 176.000 -0.050 0.000 0.977 6 Q CA 1.570 57.346 55.803 -0.044 0.000 0.850 6 Q CB -0.353 28.372 28.738 -0.022 0.000 0.901 6 Q HN 0.588 nan 8.270 nan 0.000 0.429 7 Q N -0.627 119.162 119.800 -0.018 0.000 2.170 7 Q HA -0.128 4.213 4.340 0.000 0.000 0.203 7 Q C 1.975 177.903 176.000 -0.121 0.000 0.976 7 Q CA 1.358 57.150 55.803 -0.018 0.000 0.858 7 Q CB -0.071 28.735 28.738 0.114 0.000 0.907 7 Q HN 0.459 nan 8.270 nan 0.000 0.433 8 I N 0.222 120.700 120.570 -0.155 0.000 2.233 8 I HA -0.246 3.924 4.170 0.000 0.000 0.243 8 I C 1.935 177.882 176.117 -0.285 0.000 1.093 8 I CA 0.570 61.693 61.300 -0.294 0.000 1.380 8 I CB -0.200 37.547 38.000 -0.422 0.000 1.067 8 I HN 0.216 nan 8.210 nan 0.000 0.413 9 I N 0.818 121.247 120.570 -0.235 0.000 2.194 9 I HA -0.278 3.893 4.170 0.000 0.000 0.246 9 I C 2.510 178.551 176.117 -0.126 0.000 1.093 9 I CA 1.668 62.865 61.300 -0.171 0.000 1.355 9 I CB -1.360 36.569 38.000 -0.120 0.000 1.046 9 I HN 0.337 nan 8.210 nan 0.000 0.413 10 E N 1.032 121.165 120.200 -0.111 0.000 2.106 10 E HA -0.168 4.182 4.350 0.000 0.000 0.192 10 E C 2.143 178.680 176.600 -0.105 0.000 0.984 10 E CA 0.814 57.162 56.400 -0.088 0.000 0.806 10 E CB -0.203 29.458 29.700 -0.066 0.000 0.750 10 E HN 0.514 nan 8.360 nan 0.000 0.458 11 K N 0.683 120.992 120.400 -0.150 0.000 2.032 11 K HA -0.077 4.243 4.320 0.000 0.000 0.209 11 K C 2.348 178.869 176.600 -0.131 0.000 1.048 11 K CA 0.958 57.145 56.287 -0.167 0.000 0.927 11 K CB -0.221 32.123 32.500 -0.261 0.000 0.712 11 K HN 0.054 nan 8.250 nan 0.000 0.441 12 L N 0.440 121.585 121.223 -0.129 0.000 2.083 12 L HA -0.170 4.170 4.340 0.000 0.000 0.209 12 L C 2.647 179.482 176.870 -0.058 0.000 1.083 12 L CA 1.092 55.882 54.840 -0.083 0.000 0.752 12 L CB -0.366 41.645 42.059 -0.080 0.000 0.899 12 L HN 0.192 nan 8.230 nan 0.000 0.433 13 R N 0.047 120.510 120.500 -0.061 0.000 2.120 13 R HA -0.158 4.182 4.340 0.000 0.000 0.234 13 R C 2.082 178.359 176.300 -0.038 0.000 1.123 13 R CA 1.119 57.195 56.100 -0.040 0.000 0.975 13 R CB 0.080 30.357 30.300 -0.040 0.000 0.866 13 R HN 0.341 nan 8.270 nan 0.000 0.446 14 E N 0.327 120.496 120.200 -0.052 0.000 2.158 14 E HA -0.122 4.228 4.350 0.000 0.000 0.191 14 E C 2.034 178.604 176.600 -0.051 0.000 0.982 14 E CA 0.778 57.148 56.400 -0.050 0.000 0.823 14 E CB 0.034 29.698 29.700 -0.060 0.000 0.766 14 E HN 0.386 nan 8.360 nan 0.000 0.468 15 L N 0.152 121.340 121.223 -0.059 0.000 2.095 15 L HA -0.063 4.277 4.340 0.000 0.000 0.204 15 L C 1.499 178.343 176.870 -0.043 0.000 1.080 15 L CA 0.891 55.695 54.840 -0.060 0.000 0.759 15 L CB -0.141 41.876 42.059 -0.070 0.000 0.914 15 L HN 0.038 nan 8.230 nan 0.000 0.439 16 K N -1.640 118.745 120.400 -0.025 0.000 3.483 16 K HA -0.251 4.069 4.320 0.000 0.000 0.288 16 K C 0.077 176.682 176.600 0.007 0.000 0.894 16 K CA 1.599 57.882 56.287 -0.005 0.000 1.245 16 K CB -0.985 31.511 32.500 -0.006 0.000 1.368 16 K HN 0.196 nan 8.250 nan 0.000 0.477 17 I N 0.479 121.041 120.570 -0.013 0.000 2.533 17 I HA 0.337 4.507 4.170 0.000 0.000 0.290 17 I C -1.329 174.806 176.117 0.030 0.000 1.056 17 I CA -0.809 60.491 61.300 0.001 0.000 1.057 17 I CB 2.274 40.220 38.000 -0.090 0.000 1.240 17 I HN -0.127 nan 8.210 nan 0.000 0.423 18 V N 9.283 129.256 119.914 0.098 0.000 2.384 18 V HA 0.519 4.639 4.120 0.000 0.000 0.287 18 V C -2.293 173.908 176.094 0.179 0.000 1.020 18 V CA -1.665 60.706 62.300 0.118 0.000 0.850 18 V CB 1.409 33.294 31.823 0.103 0.000 0.987 18 V HN 0.649 nan 8.190 nan 0.000 0.436 19 P HA 0.169 nan 4.420 nan 0.000 0.271 19 P C -0.611 176.671 177.300 -0.029 0.000 1.226 19 P CA -0.008 63.149 63.100 0.095 0.000 0.765 19 P CB 0.675 32.487 31.700 0.186 0.000 0.835 20 V N 6.291 126.127 119.914 -0.130 0.000 2.333 20 V HA 0.322 4.442 4.120 0.000 0.000 0.274 20 V C 0.390 176.417 176.094 -0.110 0.000 1.028 20 V CA -0.199 62.047 62.300 -0.090 0.000 0.851 20 V CB 0.424 32.203 31.823 -0.074 0.000 1.000 20 V HN 0.415 nan 8.190 nan 0.000 0.456 21 I N 4.313 124.844 120.570 -0.065 0.000 2.406 21 I HA 0.725 4.895 4.170 0.000 0.000 0.290 21 I C 0.247 176.338 176.117 -0.044 0.000 0.999 21 I CA -0.467 60.797 61.300 -0.059 0.000 1.124 21 I CB 1.888 39.868 38.000 -0.033 0.000 1.289 21 I HN 0.623 nan 8.210 nan 0.000 0.441 22 A N 7.641 130.435 122.820 -0.044 0.000 2.303 22 A HA 0.894 5.214 4.320 0.000 0.000 0.320 22 A C -0.954 176.611 177.584 -0.031 0.000 1.192 22 A CA -0.417 51.598 52.037 -0.037 0.000 0.821 22 A CB 0.787 19.768 19.000 -0.032 0.000 1.188 22 A HN 0.529 nan 8.150 nan 0.000 0.492 23 L N -0.168 121.033 121.223 -0.037 0.000 2.376 23 L HA 0.732 5.073 4.340 0.000 0.000 0.258 23 L C -0.328 176.522 176.870 -0.033 0.000 1.013 23 L CA -0.730 54.095 54.840 -0.025 0.000 0.822 23 L CB 0.567 42.618 42.059 -0.013 0.000 1.388 23 L HN 0.402 nan 8.230 nan 0.000 0.413 24 D N -0.480 119.908 120.400 -0.021 0.000 2.324 24 D HA 0.061 4.701 4.640 0.000 0.000 0.212 24 D C -0.091 176.194 176.300 -0.024 0.000 0.984 24 D CA 1.064 55.049 54.000 -0.025 0.000 0.885 24 D CB 0.350 41.139 40.800 -0.019 0.000 0.996 24 D HN 0.586 nan 8.370 nan 0.000 0.505 25 N N 0.445 119.138 118.700 -0.012 0.000 2.476 25 N HA 0.295 5.035 4.740 0.000 0.000 0.257 25 N C 0.453 175.954 175.510 -0.014 0.000 0.970 25 N CA -0.268 52.777 53.050 -0.008 0.000 0.938 25 N CB 1.664 40.158 38.487 0.011 0.000 1.144 25 N HN -0.155 nan 8.380 nan 0.000 0.500 26 A N 3.042 125.842 122.820 -0.033 0.000 2.019 26 A HA -0.113 4.207 4.320 0.000 0.000 0.219 26 A C 1.323 178.883 177.584 -0.040 0.000 1.164 26 A CA 1.220 53.228 52.037 -0.047 0.000 0.644 26 A CB -0.116 18.847 19.000 -0.062 0.000 0.805 26 A HN 0.711 nan 8.150 nan 0.000 0.449 27 D N 0.232 120.618 120.400 -0.024 0.000 2.310 27 D HA -0.090 4.550 4.640 0.000 0.000 0.212 27 D C 0.687 176.980 176.300 -0.011 0.000 0.965 27 D CA 0.748 54.734 54.000 -0.023 0.000 0.879 27 D CB -0.258 40.537 40.800 -0.008 0.000 0.921 27 D HN 0.363 nan 8.370 nan 0.000 0.510 28 D N 0.408 120.823 120.400 0.024 0.000 2.350 28 D HA -0.092 4.548 4.640 0.000 0.000 0.216 28 D C 1.933 178.217 176.300 -0.026 0.000 0.968 28 D CA 0.018 54.067 54.000 0.082 0.000 0.894 28 D CB 0.075 40.980 40.800 0.176 0.000 0.909 28 D HN 0.199 nan 8.370 nan 0.000 0.520 29 I N 0.680 121.207 120.570 -0.072 0.000 2.614 29 I HA -0.166 4.004 4.170 0.000 0.000 0.258 29 I C 1.916 177.904 176.117 -0.215 0.000 1.189 29 I CA 0.783 62.002 61.300 -0.135 0.000 1.462 29 I CB -0.096 37.825 38.000 -0.131 0.000 1.092 29 I HN -0.053 nan 8.210 nan 0.000 0.442 30 L N 1.591 122.690 121.223 -0.207 0.000 1.973 30 L HA -0.054 4.286 4.340 0.000 0.000 0.208 30 L C -0.076 176.591 176.870 -0.338 0.000 1.073 30 L CA 1.252 55.949 54.840 -0.238 0.000 0.746 30 L CB -2.560 39.397 42.059 -0.170 0.000 0.891 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 P HA -0.213 nan 4.420 nan 0.000 0.216 31 P C 1.882 178.587 177.300 -0.991 0.000 1.150 31 P CA 1.396 64.016 63.100 -0.800 0.000 0.837 31 P CB -0.011 31.039 31.700 -1.083 0.000 0.786 32 L N 0.423 121.101 121.223 -0.908 0.000 2.017 32 L HA -0.086 4.255 4.340 0.000 0.000 0.208 32 L C 2.536 179.260 176.870 -0.243 0.000 1.073 32 L CA 2.301 56.847 54.840 -0.489 0.000 0.745 32 L CB -1.608 40.362 42.059 -0.148 0.000 0.894 32 L HN -0.075 nan 8.230 nan 0.000 0.432 33 A N -1.010 121.656 122.820 -0.257 0.000 1.969 33 A HA -0.185 4.135 4.320 0.000 0.000 0.218 33 A C 1.960 179.490 177.584 -0.090 0.000 1.169 33 A CA 1.654 53.572 52.037 -0.199 0.000 0.635 33 A CB -0.785 17.906 19.000 -0.515 0.000 0.810 33 A HN 0.548 nan 8.150 nan 0.000 0.445 34 D N -0.388 119.907 120.400 -0.176 0.000 2.144 34 D HA -0.095 4.546 4.640 0.000 0.000 0.199 34 D C 1.931 178.188 176.300 -0.072 0.000 0.984 34 D CA 1.827 55.758 54.000 -0.116 0.000 0.834 34 D CB -0.563 40.132 40.800 -0.175 0.000 0.955 34 D HN 0.405 nan 8.370 nan 0.000 0.465 35 T N 1.016 115.501 114.554 -0.115 0.000 2.777 35 T HA -0.027 4.323 4.350 0.000 0.000 0.266 35 T C 2.257 176.983 174.700 0.043 0.000 1.040 35 T CA 0.419 62.506 62.100 -0.021 0.000 1.141 35 T CB -0.189 68.691 68.868 0.021 0.000 0.868 35 T HN 0.112 nan 8.240 nan 0.000 0.444 36 L N 0.749 122.015 121.223 0.071 0.000 2.017 36 L HA -0.100 4.240 4.340 0.000 0.000 0.208 36 L C 3.033 179.960 176.870 0.095 0.000 1.073 36 L CA 1.361 56.271 54.840 0.116 0.000 0.745 36 L CB -0.625 41.557 42.059 0.206 0.000 0.894 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 A N -0.210 122.688 122.820 0.130 0.000 1.929 37 A HA -0.184 4.136 4.320 0.000 0.000 0.216 37 A C 2.292 179.901 177.584 0.041 0.000 1.176 37 A CA 1.413 53.508 52.037 0.097 0.000 0.628 37 A CB -0.292 18.811 19.000 0.172 0.000 0.816 37 A HN 0.275 nan 8.150 nan 0.000 0.444 38 K N 0.020 120.441 120.400 0.035 0.000 2.209 38 K HA -0.038 4.282 4.320 0.000 0.000 0.204 38 K C 0.634 177.244 176.600 0.017 0.000 1.048 38 K CA 1.155 57.454 56.287 0.020 0.000 0.940 38 K CB -0.062 32.448 32.500 0.017 0.000 0.729 38 K HN 0.412 nan 8.250 nan 0.000 0.451 39 N N -0.308 118.403 118.700 0.019 0.000 2.276 39 N HA 0.037 4.777 4.740 0.000 0.000 0.212 39 N C 0.403 175.905 175.510 -0.012 0.000 1.127 39 N CA 0.737 53.792 53.050 0.008 0.000 0.834 39 N CB 1.486 39.983 38.487 0.016 0.000 1.014 39 N HN 0.343 nan 8.380 nan 0.000 0.491 40 G N 0.687 109.478 108.800 -0.015 0.000 2.159 40 G HA2 -0.209 3.751 3.960 0.000 0.000 0.227 40 G HA3 -0.209 3.751 3.960 0.000 0.000 0.227 40 G C -0.095 174.770 174.900 -0.058 0.000 0.986 40 G CA -0.424 44.654 45.100 -0.036 0.000 0.651 40 G HN 0.313 nan 8.290 nan 0.000 0.523 41 L N 2.124 123.316 121.223 -0.052 0.000 2.470 41 L HA 0.410 4.750 4.340 0.000 0.000 0.253 41 L C 0.392 177.177 176.870 -0.141 0.000 1.163 41 L CA -0.384 54.406 54.840 -0.084 0.000 0.932 41 L CB 1.562 43.589 42.059 -0.055 0.000 1.213 41 L HN 0.089 nan 8.230 nan 0.000 0.485 42 S N 1.828 117.348 115.700 -0.301 0.000 3.697 42 S HA 0.257 4.727 4.470 0.000 0.000 0.207 42 S C -0.196 173.669 174.600 -1.224 0.000 1.459 42 S CA -0.040 57.678 58.200 -0.804 0.000 1.122 42 S CB 0.046 62.908 63.200 -0.564 0.000 1.311 42 S HN 0.360 nan 8.310 nan 0.000 0.487 43 V N 0.729 120.174 119.914 -0.781 0.000 3.077 43 V HA 0.888 5.008 4.120 0.000 0.000 0.299 43 V C -1.628 174.538 176.094 0.121 0.000 1.276 43 V CA -0.456 61.645 62.300 -0.332 0.000 0.993 43 V CB 2.043 33.782 31.823 -0.140 0.000 1.076 43 V HN 0.437 nan 8.190 nan 0.000 0.434 44 A N 4.117 127.093 122.820 0.260 0.000 2.594 44 A HA 0.826 5.146 4.320 0.000 0.000 0.295 44 A C -1.191 176.450 177.584 0.095 0.000 1.071 44 A CA -0.414 51.753 52.037 0.215 0.000 0.685 44 A CB 1.933 21.094 19.000 0.268 0.000 1.285 44 A HN 1.040 nan 8.150 nan 0.000 0.405 45 E N 1.958 122.176 120.200 0.030 0.000 2.129 45 E HA 0.585 4.935 4.350 0.000 0.000 0.268 45 E C -1.415 175.172 176.600 -0.021 0.000 0.900 45 E CA -0.411 55.962 56.400 -0.046 0.000 0.755 45 E CB 0.724 30.388 29.700 -0.061 0.000 1.117 45 E HN 0.541 nan 8.360 nan 0.000 0.410 46 I N 4.104 124.671 120.570 -0.005 0.000 2.312 46 I HA 0.124 4.295 4.170 0.000 0.000 0.290 46 I C 0.528 176.689 176.117 0.073 0.000 1.008 46 I CA -0.570 60.741 61.300 0.018 0.000 1.226 46 I CB 1.694 39.700 38.000 0.009 0.000 1.371 46 I HN 0.464 nan 8.210 nan 0.000 0.468 47 T N 5.364 119.940 114.554 0.037 0.000 2.870 47 T HA 0.161 4.511 4.350 0.000 0.000 0.300 47 T C 0.692 175.466 174.700 0.123 0.000 0.989 47 T CA 0.110 62.257 62.100 0.079 0.000 1.139 47 T CB 0.210 69.086 68.868 0.012 0.000 0.920 47 T HN 0.327 nan 8.240 nan 0.000 0.537 48 F N 3.560 123.473 119.950 -0.061 0.000 2.816 48 F HA 0.254 4.781 4.527 0.000 0.000 0.302 48 F C 2.213 177.989 175.800 -0.040 0.000 1.178 48 F CA 0.024 57.997 58.000 -0.045 0.000 1.421 48 F CB -0.264 38.711 39.000 -0.041 0.000 1.114 48 F HN 0.582 nan 8.300 nan 0.000 0.573 49 R N -0.807 119.742 120.500 0.080 0.000 2.148 49 R HA 0.010 4.350 4.340 0.000 0.000 0.223 49 R C 0.715 177.008 176.300 -0.011 0.000 1.088 49 R CA 0.540 56.657 56.100 0.028 0.000 0.985 49 R CB -0.186 30.119 30.300 0.009 0.000 0.880 49 R HN 0.038 nan 8.270 nan 0.000 0.451 50 S N 0.514 116.187 115.700 -0.044 0.000 2.525 50 S HA 0.032 4.502 4.470 0.000 0.000 0.278 50 S C 0.775 175.298 174.600 -0.129 0.000 1.234 50 S CA -0.479 57.675 58.200 -0.077 0.000 1.058 50 S CB 1.864 65.012 63.200 -0.087 0.000 0.983 50 S HN 0.187 nan 8.310 nan 0.000 0.495 51 E N 3.348 123.487 120.200 -0.102 0.000 2.204 51 E HA -0.063 4.287 4.350 0.000 0.000 0.194 51 E C 1.593 178.096 176.600 -0.161 0.000 0.989 51 E CA 1.166 57.495 56.400 -0.118 0.000 0.824 51 E CB -0.131 29.527 29.700 -0.069 0.000 0.756 51 E HN 0.734 nan 8.360 nan 0.000 0.477 52 A N 0.141 122.875 122.820 -0.145 0.000 2.235 52 A HA 0.295 4.615 4.320 0.000 0.000 0.208 52 A C 2.117 179.577 177.584 -0.207 0.000 1.172 52 A CA 0.911 52.862 52.037 -0.144 0.000 0.786 52 A CB -0.566 18.375 19.000 -0.097 0.000 0.804 52 A HN 0.383 nan 8.150 nan 0.000 0.479 53 A N 0.492 123.114 122.820 -0.330 0.000 1.851 53 A HA 0.052 4.372 4.320 0.000 0.000 0.216 53 A C 2.512 179.853 177.584 -0.404 0.000 1.195 53 A CA 2.147 53.918 52.037 -0.443 0.000 0.622 53 A CB -1.129 17.377 19.000 -0.824 0.000 0.831 53 A HN 1.083 nan 8.150 nan 0.000 0.444 54 A N -0.302 122.229 122.820 -0.482 0.000 1.908 54 A HA -0.208 4.112 4.320 0.000 0.000 0.218 54 A C 1.795 179.314 177.584 -0.108 0.000 1.181 54 A CA 2.015 53.924 52.037 -0.213 0.000 0.627 54 A CB -0.677 18.246 19.000 -0.128 0.000 0.818 54 A HN 0.487 nan 8.150 nan 0.000 0.445 55 D N -0.061 120.268 120.400 -0.119 0.000 2.144 55 D HA -0.032 4.608 4.640 0.000 0.000 0.199 55 D C 2.209 178.462 176.300 -0.077 0.000 0.984 55 D CA 1.461 55.414 54.000 -0.079 0.000 0.834 55 D CB -0.384 40.371 40.800 -0.075 0.000 0.955 55 D HN 0.433 nan 8.370 nan 0.000 0.465 56 A N 0.626 123.387 122.820 -0.099 0.000 1.898 56 A HA -0.098 4.222 4.320 0.000 0.000 0.216 56 A C 2.364 179.901 177.584 -0.078 0.000 1.181 56 A CA 0.678 52.661 52.037 -0.090 0.000 0.620 56 A CB -0.617 18.325 19.000 -0.096 0.000 0.819 56 A HN 0.172 nan 8.150 nan 0.000 0.442 57 I N -0.865 119.670 120.570 -0.057 0.000 2.163 57 I HA -0.293 3.877 4.170 0.000 0.000 0.243 57 I C 2.724 178.831 176.117 -0.016 0.000 1.085 57 I CA 1.868 63.159 61.300 -0.015 0.000 1.347 57 I CB -0.340 37.690 38.000 0.049 0.000 1.044 57 I HN 0.396 nan 8.210 nan 0.000 0.408 58 R N 1.323 121.812 120.500 -0.018 0.000 2.083 58 R HA -0.190 4.150 4.340 0.000 0.000 0.237 58 R C 2.365 178.645 176.300 -0.033 0.000 1.137 58 R CA 1.619 57.709 56.100 -0.017 0.000 0.951 58 R CB -0.291 29.999 30.300 -0.017 0.000 0.851 58 R HN 0.291 nan 8.270 nan 0.000 0.434 59 L N 0.515 121.708 121.223 -0.050 0.000 2.017 59 L HA -0.210 4.130 4.340 0.000 0.000 0.208 59 L C 2.503 179.324 176.870 -0.082 0.000 1.073 59 L CA 0.767 55.570 54.840 -0.062 0.000 0.745 59 L CB -0.539 41.477 42.059 -0.071 0.000 0.894 59 L HN 0.284 nan 8.230 nan 0.000 0.432 60 L N 0.206 121.364 121.223 -0.109 0.000 2.017 60 L HA -0.214 4.126 4.340 0.000 0.000 0.208 60 L C 2.712 179.519 176.870 -0.104 0.000 1.073 60 L CA 1.707 56.447 54.840 -0.167 0.000 0.745 60 L CB -0.642 41.275 42.059 -0.235 0.000 0.894 60 L HN 0.111 nan 8.230 nan 0.000 0.432 61 R N 0.181 120.657 120.500 -0.041 0.000 2.117 61 R HA -0.118 4.222 4.340 0.000 0.000 0.243 61 R C 2.094 178.395 176.300 0.001 0.000 1.143 61 R CA 1.831 57.936 56.100 0.009 0.000 0.968 61 R CB -0.946 29.372 30.300 0.029 0.000 0.863 61 R HN 0.509 nan 8.270 nan 0.000 0.444 62 A N -0.000 122.809 122.820 -0.018 0.000 1.929 62 A HA -0.103 4.217 4.320 0.000 0.000 0.216 62 A C 2.105 179.675 177.584 -0.022 0.000 1.176 62 A CA 1.515 53.542 52.037 -0.017 0.000 0.628 62 A CB -0.646 18.341 19.000 -0.023 0.000 0.816 62 A HN 0.575 nan 8.150 nan 0.000 0.444 63 N N -0.823 117.851 118.700 -0.043 0.000 2.368 63 N HA -0.007 4.733 4.740 0.000 0.000 0.176 63 N C 0.076 175.567 175.510 -0.031 0.000 1.021 63 N CA 0.312 53.334 53.050 -0.047 0.000 0.888 63 N CB 0.149 38.588 38.487 -0.079 0.000 0.995 63 N HN 0.322 nan 8.380 nan 0.000 0.437 64 R N 0.485 120.969 120.500 -0.027 0.000 2.629 64 R HA 0.256 4.596 4.340 0.000 0.000 0.275 64 R C -2.164 174.190 176.300 0.090 0.000 1.719 64 R CA -1.346 54.774 56.100 0.033 0.000 1.472 64 R CB 1.754 32.061 30.300 0.012 0.000 1.237 64 R HN 0.127 nan 8.270 nan 0.000 0.589 65 P HA -0.095 nan 4.420 nan 0.000 0.226 65 P C 0.177 177.558 177.300 0.135 0.000 1.153 65 P CA 0.961 64.114 63.100 0.088 0.000 0.777 65 P CB 0.359 32.093 31.700 0.056 0.000 0.794 66 D N -2.034 118.460 120.400 0.156 0.000 2.349 66 D HA 0.060 4.700 4.640 0.000 0.000 0.214 66 D C 0.304 176.724 176.300 0.201 0.000 1.063 66 D CA -0.085 54.019 54.000 0.172 0.000 0.847 66 D CB -0.131 40.744 40.800 0.125 0.000 0.933 66 D HN 0.159 nan 8.370 nan 0.000 0.513 67 F N 1.325 121.312 119.950 0.061 0.000 2.506 67 F HA 0.088 4.615 4.527 0.000 0.000 0.351 67 F C 0.327 176.172 175.800 0.075 0.000 1.136 67 F CA -0.598 57.432 58.000 0.049 0.000 1.298 67 F CB 0.689 39.708 39.000 0.032 0.000 1.145 67 F HN -0.190 nan 8.300 nan 0.000 0.593 68 L N 7.045 128.258 121.223 -0.017 0.000 2.283 68 L HA 0.409 4.749 4.340 0.000 0.000 0.287 68 L C -0.846 176.172 176.870 0.247 0.000 1.073 68 L CA 0.126 55.019 54.840 0.088 0.000 0.822 68 L CB -0.291 41.743 42.059 -0.041 0.000 1.186 68 L HN 0.348 nan 8.230 nan 0.000 0.436 69 I N 5.092 125.830 120.570 0.279 0.000 2.406 69 I HA 0.659 4.830 4.170 0.000 0.000 0.290 69 I C -0.093 176.019 176.117 -0.008 0.000 0.999 69 I CA -0.597 60.822 61.300 0.199 0.000 1.124 69 I CB 1.784 39.899 38.000 0.192 0.000 1.289 69 I HN 0.707 nan 8.210 nan 0.000 0.441 70 A N 4.568 127.249 122.820 -0.232 0.000 2.340 70 A HA 0.908 5.228 4.320 0.000 0.000 0.331 70 A C -0.463 176.945 177.584 -0.293 0.000 1.140 70 A CA -0.656 50.984 52.037 -0.661 0.000 0.801 70 A CB 1.479 19.826 19.000 -1.088 0.000 1.234 70 A HN 0.784 nan 8.150 nan 0.000 0.469 71 A N 1.248 123.901 122.820 -0.278 0.000 2.260 71 A HA 0.683 5.003 4.320 0.000 0.000 0.308 71 A C 0.503 177.962 177.584 -0.207 0.000 1.254 71 A CA 0.192 52.176 52.037 -0.088 0.000 0.874 71 A CB 0.163 19.088 19.000 -0.125 0.000 1.153 71 A HN 1.607 nan 8.150 nan 0.000 0.527 72 G N 0.234 108.987 108.800 -0.078 0.000 2.509 72 G HA2 0.514 4.474 3.960 0.000 0.000 0.328 72 G HA3 0.514 4.474 3.960 0.000 0.000 0.328 72 G C 0.192 175.038 174.900 -0.090 0.000 1.194 72 G CA 0.060 45.087 45.100 -0.122 0.000 0.967 72 G HN 1.327 nan 8.290 nan 0.000 0.488 73 T N -1.414 113.059 114.554 -0.134 0.000 3.795 73 T HA -0.210 4.140 4.350 0.000 0.000 0.370 73 T C 0.342 174.968 174.700 -0.123 0.000 0.761 73 T CA 0.595 62.621 62.100 -0.123 0.000 1.923 73 T CB -1.650 67.177 68.868 -0.068 0.000 1.795 73 T HN 0.614 nan 8.240 nan 0.000 0.762 74 V N 1.887 121.677 119.914 -0.207 0.000 2.405 74 V HA 0.230 4.351 4.120 0.000 0.000 0.264 74 V C 1.369 177.369 176.094 -0.156 0.000 1.048 74 V CA 0.073 62.214 62.300 -0.265 0.000 0.966 74 V CB 0.921 32.524 31.823 -0.368 0.000 1.015 74 V HN 0.587 nan 8.190 nan 0.000 0.477 75 L N 4.039 125.201 121.223 -0.103 0.000 2.701 75 L HA 0.241 4.582 4.340 0.000 0.000 0.238 75 L C 0.995 177.838 176.870 -0.045 0.000 1.106 75 L CA 0.246 55.048 54.840 -0.063 0.000 0.898 75 L CB 0.525 42.562 42.059 -0.036 0.000 1.188 75 L HN 0.775 nan 8.230 nan 0.000 0.508 76 T N -4.584 109.943 114.554 -0.046 0.000 2.916 76 T HA 0.631 4.981 4.350 0.000 0.000 0.292 76 T C 0.911 175.597 174.700 -0.022 0.000 1.064 76 T CA -0.066 62.021 62.100 -0.022 0.000 1.011 76 T CB 2.550 71.418 68.868 -0.001 0.000 1.152 76 T HN -0.060 nan 8.240 nan 0.000 0.510 77 A N 0.684 123.501 122.820 -0.005 0.000 1.933 77 A HA -0.050 4.270 4.320 0.000 0.000 0.218 77 A C 2.168 179.760 177.584 0.013 0.000 1.175 77 A CA 1.338 53.378 52.037 0.005 0.000 0.628 77 A CB -0.894 18.112 19.000 0.009 0.000 0.814 77 A HN 0.900 nan 8.150 nan 0.000 0.444 78 E N -0.003 120.208 120.200 0.019 0.000 2.118 78 E HA -0.237 4.113 4.350 0.000 0.000 0.195 78 E C 2.164 178.793 176.600 0.048 0.000 0.992 78 E CA 1.519 57.940 56.400 0.034 0.000 0.804 78 E CB -0.351 29.373 29.700 0.041 0.000 0.741 78 E HN 0.808 nan 8.360 nan 0.000 0.458 79 Q N 0.264 120.079 119.800 0.025 0.000 2.079 79 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 79 Q C 2.429 178.375 176.000 -0.089 0.000 0.974 79 Q CA 1.075 56.864 55.803 -0.023 0.000 0.840 79 Q CB -0.052 28.595 28.738 -0.151 0.000 0.898 79 Q HN 0.082 nan 8.270 nan 0.000 0.430 80 V N 0.300 120.188 119.914 -0.043 0.000 2.255 80 V HA -0.261 3.859 4.120 0.000 0.000 0.247 80 V C 2.227 178.394 176.094 0.121 0.000 1.051 80 V CA 1.606 63.941 62.300 0.058 0.000 1.018 80 V CB -0.481 31.387 31.823 0.076 0.000 0.641 80 V HN 0.204 nan 8.190 nan 0.000 0.445 81 V N -0.527 119.423 119.914 0.060 0.000 2.332 81 V HA -0.244 3.876 4.120 0.000 0.000 0.248 81 V C 2.331 178.442 176.094 0.028 0.000 1.055 81 V CA 2.129 64.446 62.300 0.028 0.000 1.038 81 V CB -0.557 31.277 31.823 0.018 0.000 0.651 81 V HN 0.499 nan 8.190 nan 0.000 0.450 82 L N 0.480 121.749 121.223 0.076 0.000 2.156 82 L HA 0.033 4.373 4.340 0.000 0.000 0.208 82 L C 2.407 179.381 176.870 0.172 0.000 1.095 82 L CA 2.061 56.973 54.840 0.121 0.000 0.770 82 L CB -0.824 41.346 42.059 0.184 0.000 0.914 82 L HN 0.218 nan 8.230 nan 0.000 0.439 83 A N -0.726 122.209 122.820 0.191 0.000 1.902 83 A HA -0.244 4.077 4.320 0.000 0.000 0.217 83 A C 2.447 180.133 177.584 0.171 0.000 1.181 83 A CA 1.902 54.089 52.037 0.251 0.000 0.623 83 A CB -0.505 18.581 19.000 0.142 0.000 0.818 83 A HN 0.453 nan 8.150 nan 0.000 0.443 84 K N 0.245 120.609 120.400 -0.060 0.000 2.062 84 K HA -0.120 4.200 4.320 0.000 0.000 0.205 84 K C 2.269 178.740 176.600 -0.216 0.000 1.051 84 K CA 1.594 57.585 56.287 -0.493 0.000 0.941 84 K CB -0.173 31.831 32.500 -0.827 0.000 0.719 84 K HN 0.600 nan 8.250 nan 0.000 0.440 85 S N -0.320 115.314 115.700 -0.110 0.000 2.447 85 S HA -0.051 4.419 4.470 0.000 0.000 0.233 85 S C 1.802 176.392 174.600 -0.017 0.000 1.006 85 S CA 1.324 59.488 58.200 -0.059 0.000 0.957 85 S CB 0.005 63.184 63.200 -0.034 0.000 0.773 85 S HN 0.168 nan 8.310 nan 0.000 0.507 86 S N 0.747 116.461 115.700 0.024 0.000 2.461 86 S HA 0.385 4.856 4.470 0.000 0.000 0.228 86 S C 1.537 176.162 174.600 0.042 0.000 1.005 86 S CA 0.630 58.856 58.200 0.043 0.000 0.942 86 S CB -0.114 63.139 63.200 0.088 0.000 0.776 86 S HN 1.080 nan 8.310 nan 0.000 0.514 87 G N 0.690 109.515 108.800 0.042 0.000 2.183 87 G HA2 -0.019 3.941 3.960 0.000 0.000 0.168 87 G HA3 -0.019 3.941 3.960 0.000 0.000 0.168 87 G C 0.096 175.069 174.900 0.121 0.000 1.008 87 G CA -0.283 44.851 45.100 0.057 0.000 0.677 87 G HN 0.743 nan 8.290 nan 0.000 0.498 88 A N 0.285 123.209 122.820 0.174 0.000 2.445 88 A HA 0.539 4.859 4.320 0.000 0.000 0.242 88 A C 1.199 178.996 177.584 0.354 0.000 1.075 88 A CA 0.837 53.017 52.037 0.239 0.000 0.777 88 A CB 0.325 19.483 19.000 0.263 0.000 1.013 88 A HN 0.191 nan 8.150 nan 0.000 0.493 89 D N -0.065 120.540 120.400 0.342 0.000 2.162 89 D HA 0.117 4.757 4.640 0.000 0.000 0.203 89 D C 0.040 176.665 176.300 0.542 0.000 0.967 89 D CA 1.747 56.020 54.000 0.454 0.000 0.840 89 D CB 0.014 41.103 40.800 0.482 0.000 0.972 89 D HN 0.572 nan 8.370 nan 0.000 0.482 90 F N -1.500 118.493 119.950 0.072 0.000 2.713 90 F HA 0.512 5.039 4.527 0.000 0.000 0.311 90 F C -1.276 174.332 175.800 -0.321 0.000 1.141 90 F CA -1.502 56.376 58.000 -0.203 0.000 0.939 90 F CB 0.856 39.782 39.000 -0.123 0.000 1.325 90 F HN -0.416 nan 8.300 nan 0.000 0.453 91 V N 2.242 121.895 119.914 -0.434 0.000 2.532 91 V HA 0.725 4.845 4.120 0.000 0.000 0.295 91 V C -0.565 175.396 176.094 -0.221 0.000 1.041 91 V CA -0.786 61.255 62.300 -0.433 0.000 0.926 91 V CB 1.547 33.070 31.823 -0.500 0.000 0.992 91 V HN 0.742 nan 8.190 nan 0.000 0.457 92 V N 3.632 123.401 119.914 -0.241 0.000 2.540 92 V HA 0.723 4.843 4.120 0.000 0.000 0.302 92 V C 0.042 176.041 176.094 -0.157 0.000 1.035 92 V CA -0.412 61.808 62.300 -0.134 0.000 0.873 92 V CB 2.162 33.908 31.823 -0.128 0.000 0.992 92 V HN 1.039 nan 8.190 nan 0.000 0.428 93 T N 1.919 116.398 114.554 -0.126 0.000 2.893 93 T HA 0.557 4.907 4.350 0.000 0.000 0.291 93 T C -2.104 172.502 174.700 -0.158 0.000 1.028 93 T CA -1.950 60.065 62.100 -0.141 0.000 0.995 93 T CB 2.710 71.513 68.868 -0.110 0.000 1.051 93 T HN 0.402 nan 8.240 nan 0.000 0.470 94 P HA 0.195 nan 4.420 nan 0.000 0.218 94 P C 0.836 178.106 177.300 -0.050 0.000 1.152 94 P CA 0.689 63.594 63.100 -0.325 0.000 0.826 94 P CB -0.007 31.428 31.700 -0.442 0.000 0.790 95 G N -0.535 108.250 108.800 -0.026 0.000 3.140 95 G HA2 0.598 4.558 3.960 0.000 0.000 0.271 95 G HA3 0.598 4.558 3.960 0.000 0.000 0.271 95 G C -1.831 173.066 174.900 -0.006 0.000 1.370 95 G CA -0.605 44.507 45.100 0.018 0.000 1.014 95 G HN 0.161 nan 8.290 nan 0.000 0.541 96 L N 1.233 122.457 121.223 0.000 0.000 2.345 96 L HA 0.475 4.815 4.340 0.000 0.000 0.274 96 L C -1.036 175.829 176.870 -0.008 0.000 0.999 96 L CA -0.891 53.945 54.840 -0.007 0.000 0.849 96 L CB 1.391 43.448 42.059 -0.003 0.000 1.220 96 L HN 0.445 nan 8.230 nan 0.000 0.422 97 N N 6.358 125.049 118.700 -0.014 0.000 2.558 97 N HA 0.349 5.089 4.740 0.000 0.000 0.242 97 N C -2.062 173.441 175.510 -0.011 0.000 0.979 97 N CA -2.154 50.889 53.050 -0.012 0.000 0.931 97 N CB 1.849 40.326 38.487 -0.016 0.000 1.122 97 N HN 0.271 nan 8.380 nan 0.000 0.508 98 P HA -0.244 nan 4.420 nan 0.000 0.218 98 P C 1.062 178.360 177.300 -0.003 0.000 1.152 98 P CA 1.827 64.924 63.100 -0.004 0.000 0.857 98 P CB 0.276 31.975 31.700 -0.001 0.000 0.787 99 K N -0.830 119.568 120.400 -0.003 0.000 2.148 99 K HA -0.080 4.240 4.320 0.000 0.000 0.204 99 K C 1.848 178.447 176.600 -0.002 0.000 1.050 99 K CA 1.331 57.618 56.287 -0.000 0.000 0.942 99 K CB -0.618 31.882 32.500 0.000 0.000 0.724 99 K HN 0.015 nan 8.250 nan 0.000 0.446 100 I N 1.623 122.187 120.570 -0.010 0.000 2.286 100 I HA -0.157 4.013 4.170 0.000 0.000 0.245 100 I C 2.391 178.498 176.117 -0.017 0.000 1.104 100 I CA 0.769 62.059 61.300 -0.017 0.000 1.397 100 I CB -0.685 37.294 38.000 -0.036 0.000 1.072 100 I HN 0.028 nan 8.210 nan 0.000 0.417 101 V N 1.295 121.198 119.914 -0.018 0.000 2.343 101 V HA -0.263 3.857 4.120 0.000 0.000 0.247 101 V C 2.589 178.683 176.094 -0.000 0.000 1.051 101 V CA 1.764 64.055 62.300 -0.016 0.000 1.036 101 V CB -0.752 31.062 31.823 -0.015 0.000 0.654 101 V HN 0.300 nan 8.190 nan 0.000 0.451 102 K N 0.531 120.933 120.400 0.004 0.000 2.057 102 K HA -0.172 4.148 4.320 0.000 0.000 0.207 102 K C 1.890 178.503 176.600 0.023 0.000 1.049 102 K CA 1.599 57.893 56.287 0.012 0.000 0.931 102 K CB -0.680 31.826 32.500 0.009 0.000 0.714 102 K HN 0.344 nan 8.250 nan 0.000 0.440 103 L N 0.188 121.426 121.223 0.025 0.000 2.093 103 L HA -0.124 4.216 4.340 0.000 0.000 0.208 103 L C 1.928 178.841 176.870 0.071 0.000 1.085 103 L CA 1.646 56.510 54.840 0.040 0.000 0.755 103 L CB -0.780 41.300 42.059 0.035 0.000 0.904 103 L HN 0.293 nan 8.230 nan 0.000 0.435 104 C N -0.466 118.879 119.300 0.074 0.000 2.429 104 C HA -0.165 4.295 4.460 0.000 0.000 0.277 104 C C 2.707 177.769 174.990 0.119 0.000 1.262 104 C CA 0.998 60.092 59.018 0.127 0.000 1.733 104 C CB -0.925 26.824 27.740 0.016 0.000 2.010 104 C HN 0.620 nan 8.230 nan 0.000 0.483 105 Q N 0.398 120.236 119.800 0.063 0.000 2.124 105 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 105 Q C 1.566 177.600 176.000 0.058 0.000 0.977 105 Q CA 1.359 57.196 55.803 0.056 0.000 0.850 105 Q CB -0.246 28.510 28.738 0.031 0.000 0.901 105 Q HN 0.639 nan 8.270 nan 0.000 0.429 106 D N 0.353 120.783 120.400 0.051 0.000 2.310 106 D HA -0.067 4.573 4.640 0.000 0.000 0.212 106 D C 1.157 177.485 176.300 0.046 0.000 0.965 106 D CA 0.886 54.910 54.000 0.040 0.000 0.879 106 D CB 0.203 41.021 40.800 0.030 0.000 0.921 106 D HN 0.257 nan 8.370 nan 0.000 0.510 107 L N 0.048 121.314 121.223 0.071 0.000 2.700 107 L HA 0.134 4.474 4.340 0.000 0.000 0.234 107 L C 0.287 177.205 176.870 0.080 0.000 1.156 107 L CA -0.304 54.573 54.840 0.060 0.000 0.946 107 L CB -0.273 41.822 42.059 0.060 0.000 1.216 107 L HN -0.121 nan 8.230 nan 0.000 0.493 108 N N 1.088 119.847 118.700 0.097 0.000 2.727 108 N HA -0.289 4.452 4.740 0.000 0.000 0.249 108 N C -0.799 174.831 175.510 0.200 0.000 1.048 108 N CA 0.413 53.527 53.050 0.106 0.000 0.714 108 N CB -1.012 37.511 38.487 0.061 0.000 0.959 108 N HN 0.205 nan 8.380 nan 0.000 0.544 109 F N 0.739 120.705 119.950 0.027 0.000 2.403 109 F HA 0.552 5.079 4.527 0.000 0.000 0.355 109 F C -2.146 173.690 175.800 0.059 0.000 1.119 109 F CA -2.684 55.342 58.000 0.043 0.000 1.007 109 F CB 1.106 40.124 39.000 0.030 0.000 1.194 109 F HN -0.054 nan 8.300 nan 0.000 0.443 110 P HA 0.165 nan 4.420 nan 0.000 0.264 110 P C -0.748 176.489 177.300 -0.104 0.000 1.183 110 P CA 0.485 63.595 63.100 0.017 0.000 0.763 110 P CB 0.682 32.422 31.700 0.066 0.000 0.807 111 I N 2.010 122.544 120.570 -0.060 0.000 2.607 111 I HA 0.369 4.539 4.170 0.000 0.000 0.290 111 I C -0.826 175.290 176.117 -0.002 0.000 1.129 111 I CA -0.471 60.793 61.300 -0.061 0.000 1.042 111 I CB 2.019 39.953 38.000 -0.109 0.000 1.242 111 I HN 0.277 nan 8.210 nan 0.000 0.421 112 T N 5.234 119.820 114.554 0.054 0.000 3.154 112 T HA 0.548 4.899 4.350 0.000 0.000 0.381 112 T C -2.605 172.109 174.700 0.023 0.000 1.368 112 T CA -1.820 60.306 62.100 0.045 0.000 1.155 112 T CB 0.550 69.474 68.868 0.094 0.000 1.120 112 T HN 0.318 nan 8.240 nan 0.000 0.570 113 P HA 0.386 nan 4.420 nan 0.000 0.274 113 P C 0.437 177.746 177.300 0.015 0.000 1.246 113 P CA -0.040 63.054 63.100 -0.010 0.000 0.795 113 P CB 0.799 32.489 31.700 -0.015 0.000 1.006 114 G N -0.087 108.721 108.800 0.013 0.000 2.377 114 G HA2 0.565 4.525 3.960 0.000 0.000 0.299 114 G HA3 0.565 4.525 3.960 0.000 0.000 0.299 114 G C -0.454 174.483 174.900 0.061 0.000 1.150 114 G CA -0.504 44.627 45.100 0.053 0.000 0.847 114 G HN 0.521 nan 8.290 nan 0.000 0.501 115 V N -0.042 119.924 119.914 0.087 0.000 3.114 115 V HA 0.752 4.872 4.120 0.000 0.000 0.308 115 V C -0.256 175.872 176.094 0.057 0.000 1.168 115 V CA -0.818 61.527 62.300 0.074 0.000 1.015 115 V CB 2.343 34.219 31.823 0.088 0.000 1.050 115 V HN 0.780 nan 8.190 nan 0.000 0.433 116 N N 0.229 118.949 118.700 0.034 0.000 2.081 116 N HA 0.172 4.913 4.740 0.000 0.000 0.230 116 N C -0.468 175.138 175.510 0.160 0.000 1.351 116 N CA 0.386 53.433 53.050 -0.004 0.000 0.840 116 N CB -0.016 38.301 38.487 -0.283 0.000 1.189 116 N HN 1.031 nan 8.380 nan 0.000 0.503 117 N N -1.186 117.595 118.700 0.134 0.000 2.934 117 N HA 0.594 5.334 4.740 0.000 0.000 0.253 117 N C -3.250 172.324 175.510 0.106 0.000 1.466 117 N CA -1.257 51.870 53.050 0.128 0.000 0.858 117 N CB 0.900 39.436 38.487 0.082 0.000 1.459 117 N HN -0.288 nan 8.380 nan 0.000 0.532 121 I N 1.248 121.757 120.570 -0.103 0.000 2.286 121 I HA -0.189 3.981 4.170 0.000 0.000 0.248 121 I C 2.320 178.295 176.117 -0.237 0.000 1.115 121 I CA 1.556 62.716 61.300 -0.234 0.000 1.392 121 I CB -0.052 37.641 38.000 -0.513 0.000 1.065 121 I HN 0.389 nan 8.210 nan 0.000 0.418 122 E N 0.616 120.713 120.200 -0.172 0.000 2.150 122 E HA -0.178 4.173 4.350 0.000 0.000 0.193 122 E C 2.293 178.868 176.600 -0.042 0.000 0.985 122 E CA 1.202 57.554 56.400 -0.079 0.000 0.814 122 E CB -0.063 29.639 29.700 0.004 0.000 0.752 122 E HN 0.548 nan 8.360 nan 0.000 0.466 123 I N 1.427 121.975 120.570 -0.036 0.000 2.163 123 I HA -0.254 3.916 4.170 0.000 0.000 0.240 123 I C 2.659 178.760 176.117 -0.026 0.000 1.081 123 I CA 1.018 62.306 61.300 -0.020 0.000 1.353 123 I CB -0.409 37.584 38.000 -0.012 0.000 1.054 123 I HN 0.004 nan 8.210 nan 0.000 0.407 124 A N 1.253 124.049 122.820 -0.040 0.000 1.859 124 A HA -0.234 4.086 4.320 0.000 0.000 0.217 124 A C 2.304 179.867 177.584 -0.035 0.000 1.198 124 A CA 1.839 53.854 52.037 -0.037 0.000 0.629 124 A CB -1.171 17.801 19.000 -0.047 0.000 0.830 124 A HN 0.402 nan 8.150 nan 0.000 0.446 125 L N -0.632 120.561 121.223 -0.051 0.000 2.043 125 L HA -0.162 4.178 4.340 0.000 0.000 0.212 125 L C 1.736 178.600 176.870 -0.011 0.000 1.075 125 L CA 1.227 56.049 54.840 -0.030 0.000 0.752 125 L CB -0.732 41.309 42.059 -0.031 0.000 0.891 125 L HN 0.546 nan 8.230 nan 0.000 0.432 129 I N 2.041 122.605 120.570 -0.011 0.000 2.404 129 I HA 0.376 4.546 4.170 0.000 0.000 0.293 129 I C 1.215 177.322 176.117 -0.018 0.000 0.992 129 I CA -0.535 60.757 61.300 -0.014 0.000 1.149 129 I CB 2.310 40.300 38.000 -0.016 0.000 1.315 129 I HN 0.107 nan 8.210 nan 0.000 0.446 130 S N 3.326 119.018 115.700 -0.015 0.000 2.559 130 S HA 0.398 4.868 4.470 0.000 0.000 0.226 130 S C 0.484 175.078 174.600 -0.011 0.000 1.030 130 S CA -0.270 57.923 58.200 -0.013 0.000 0.956 130 S CB 0.637 63.834 63.200 -0.005 0.000 0.900 130 S HN 0.584 nan 8.310 nan 0.000 0.510 131 A N 2.349 125.160 122.820 -0.015 0.000 2.267 131 A HA 0.740 5.061 4.320 0.000 0.000 0.315 131 A C -0.133 177.453 177.584 0.002 0.000 1.297 131 A CA -0.682 51.348 52.037 -0.012 0.000 0.865 131 A CB 0.768 19.747 19.000 -0.034 0.000 1.165 131 A HN 0.961 nan 8.150 nan 0.000 0.513 132 V N 0.364 120.294 119.914 0.026 0.000 2.864 132 V HA 0.658 4.778 4.120 0.000 0.000 0.314 132 V C -0.160 175.991 176.094 0.094 0.000 1.073 132 V CA -1.113 61.218 62.300 0.052 0.000 0.956 132 V CB 1.660 33.517 31.823 0.056 0.000 1.023 132 V HN 0.862 nan 8.190 nan 0.000 0.435 133 K N 2.491 122.953 120.400 0.103 0.000 2.205 133 K HA 0.399 4.719 4.320 0.000 0.000 0.279 133 K C -1.480 175.254 176.600 0.223 0.000 1.027 133 K CA -0.498 55.873 56.287 0.141 0.000 0.932 133 K CB 0.981 33.533 32.500 0.088 0.000 1.032 133 K HN 0.754 nan 8.250 nan 0.000 0.466 134 F N 6.396 126.412 119.950 0.109 0.000 2.385 134 F HA 0.456 4.983 4.527 0.000 0.000 0.360 134 F C -1.522 174.390 175.800 0.187 0.000 1.122 134 F CA -0.854 57.219 58.000 0.122 0.000 1.090 134 F CB 0.455 39.519 39.000 0.107 0.000 1.150 134 F HN 0.534 nan 8.300 nan 0.000 0.472 135 F N 8.574 128.254 119.950 -0.450 0.000 2.650 135 F HA 0.574 5.101 4.527 0.000 0.000 0.310 135 F C -2.887 172.697 175.800 -0.361 0.000 1.112 135 F CA -2.025 55.777 58.000 -0.330 0.000 0.986 135 F CB 1.869 40.789 39.000 -0.133 0.000 1.285 135 F HN 0.272 nan 8.300 nan 0.000 0.440 136 P HA 0.295 nan 4.420 nan 0.000 0.287 136 P C -0.300 176.652 177.300 -0.580 0.000 1.294 136 P CA -0.010 62.334 63.100 -1.259 0.000 0.776 136 P CB 1.568 32.597 31.700 -1.117 0.000 0.889 137 A N 4.887 127.547 122.820 -0.267 0.000 1.841 137 A HA -0.192 4.128 4.320 0.000 0.000 0.216 137 A C 2.034 179.718 177.584 0.167 0.000 1.199 137 A CA 1.394 53.462 52.037 0.052 0.000 0.621 137 A CB -1.032 18.119 19.000 0.252 0.000 0.835 137 A HN 0.498 nan 8.150 nan 0.000 0.445 138 E N -0.254 120.022 120.200 0.126 0.000 2.077 138 E HA -0.137 4.213 4.350 0.000 0.000 0.193 138 E C 2.260 178.896 176.600 0.060 0.000 0.989 138 E CA 1.267 57.752 56.400 0.142 0.000 0.800 138 E CB -0.523 29.253 29.700 0.126 0.000 0.746 138 E HN 0.571 nan 8.360 nan 0.000 0.452 139 A N 0.792 123.594 122.820 -0.030 0.000 2.119 139 A HA -0.049 4.271 4.320 0.000 0.000 0.217 139 A C 2.174 179.725 177.584 -0.054 0.000 1.153 139 A CA 1.046 53.050 52.037 -0.055 0.000 0.692 139 A CB -0.066 18.870 19.000 -0.107 0.000 0.799 139 A HN 0.090 nan 8.150 nan 0.000 0.458 140 S N -1.748 113.912 115.700 -0.066 0.000 2.575 140 S HA 0.391 4.861 4.470 0.000 0.000 0.215 140 S C 1.283 175.951 174.600 0.112 0.000 0.966 140 S CA 0.687 58.872 58.200 -0.026 0.000 0.911 140 S CB 0.374 63.478 63.200 -0.160 0.000 0.780 140 S HN 1.355 nan 8.310 nan 0.000 0.514 141 G N 0.482 109.358 108.800 0.127 0.000 2.367 141 G HA2 0.170 4.130 3.960 0.000 0.000 0.181 141 G HA3 0.170 4.130 3.960 0.000 0.000 0.181 141 G C 0.612 175.601 174.900 0.148 0.000 1.000 141 G CA -0.115 45.063 45.100 0.130 0.000 0.693 141 G HN 1.076 nan 8.290 nan 0.000 0.480 142 G N -0.715 108.237 108.800 0.254 0.000 2.575 142 G HA2 -0.110 3.850 3.960 0.000 0.000 0.267 142 G HA3 -0.110 3.850 3.960 0.000 0.000 0.267 142 G C 1.212 176.132 174.900 0.032 0.000 1.264 142 G CA 1.230 46.469 45.100 0.232 0.000 0.935 142 G HN 1.244 nan 8.290 nan 0.000 0.568 143 V N 1.708 121.464 119.914 -0.264 0.000 2.392 143 V HA -0.090 4.030 4.120 0.000 0.000 0.249 143 V C 2.162 178.145 176.094 -0.186 0.000 1.059 143 V CA 2.823 64.899 62.300 -0.373 0.000 1.051 143 V CB -0.694 30.832 31.823 -0.495 0.000 0.658 143 V HN 0.821 nan 8.190 nan 0.000 0.455 147 K N 1.909 122.233 120.400 -0.127 0.000 2.063 147 K HA -0.103 4.217 4.320 0.000 0.000 0.208 147 K C 2.001 178.565 176.600 -0.060 0.000 1.048 147 K CA 1.978 58.214 56.287 -0.084 0.000 0.928 147 K CB -0.136 32.317 32.500 -0.078 0.000 0.713 147 K HN 0.450 nan 8.250 nan 0.000 0.442 148 A N 0.931 123.722 122.820 -0.050 0.000 1.969 148 A HA -0.096 4.225 4.320 0.000 0.000 0.218 148 A C 2.026 179.598 177.584 -0.020 0.000 1.169 148 A CA 1.133 53.152 52.037 -0.031 0.000 0.635 148 A CB -0.441 18.551 19.000 -0.014 0.000 0.810 148 A HN 0.166 nan 8.150 nan 0.000 0.445 149 L N -0.806 120.417 121.223 -0.000 0.000 2.156 149 L HA -0.036 4.304 4.340 0.000 0.000 0.208 149 L C 2.057 178.976 176.870 0.082 0.000 1.095 149 L CA 0.573 55.462 54.840 0.083 0.000 0.770 149 L CB -0.346 41.773 42.059 0.099 0.000 0.914 149 L HN 0.333 nan 8.230 nan 0.000 0.439 150 L N -0.471 120.761 121.223 0.015 0.000 2.622 150 L HA -0.031 4.309 4.340 0.000 0.000 0.233 150 L C 2.421 179.276 176.870 -0.025 0.000 1.156 150 L CA 0.411 55.260 54.840 0.015 0.000 0.866 150 L CB -0.809 41.243 42.059 -0.012 0.000 0.980 150 L HN 0.259 nan 8.230 nan 0.000 0.448 151 G N 1.486 110.251 108.800 -0.059 0.000 2.484 151 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 151 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 151 G C -0.302 174.522 174.900 -0.128 0.000 1.219 151 G CA 0.698 45.749 45.100 -0.082 0.000 0.791 151 G HN 0.327 nan 8.290 nan 0.000 0.550 152 P HA 0.059 nan 4.420 nan 0.000 0.222 152 P C -0.273 176.801 177.300 -0.376 0.000 1.157 152 P CA 0.624 63.492 63.100 -0.387 0.000 0.816 152 P CB 0.158 31.468 31.700 -0.649 0.000 0.813 153 Y N 0.083 120.379 120.300 -0.008 0.000 2.793 153 Y HA 0.532 5.082 4.550 0.000 0.000 0.374 153 Y C 1.832 177.725 175.900 -0.011 0.000 1.135 153 Y CA -0.906 57.191 58.100 -0.005 0.000 1.451 153 Y CB -0.650 37.810 38.460 -0.000 0.000 1.541 153 Y HN -0.053 nan 8.280 nan 0.000 0.546 154 A N -0.073 122.792 122.820 0.075 0.000 2.070 154 A HA -0.158 4.162 4.320 0.000 0.000 0.220 154 A C 1.841 179.450 177.584 0.042 0.000 1.159 154 A CA 1.381 53.441 52.037 0.038 0.000 0.656 154 A CB -0.005 19.000 19.000 0.008 0.000 0.800 154 A HN 0.400 nan 8.150 nan 0.000 0.453 155 Q N -0.573 119.260 119.800 0.055 0.000 2.319 155 Q HA 0.315 4.655 4.340 0.000 0.000 0.202 155 Q C 0.253 176.275 176.000 0.036 0.000 0.896 155 Q CA -0.048 55.778 55.803 0.038 0.000 0.942 155 Q CB -0.233 28.526 28.738 0.034 0.000 1.083 155 Q HN 0.605 nan 8.270 nan 0.000 0.510 156 L N 1.863 123.116 121.223 0.051 0.000 2.485 156 L HA -0.025 4.315 4.340 0.000 0.000 0.275 156 L C 0.198 177.079 176.870 0.018 0.000 1.207 156 L CA 0.493 55.352 54.840 0.031 0.000 0.855 156 L CB 0.482 42.565 42.059 0.039 0.000 1.114 156 L HN 0.072 nan 8.230 nan 0.000 0.485 157 Q N 4.270 124.076 119.800 0.010 0.000 2.307 157 Q HA 0.579 4.919 4.340 0.000 0.000 0.262 157 Q C -0.850 175.162 176.000 0.020 0.000 0.961 157 Q CA -0.322 55.486 55.803 0.008 0.000 0.882 157 Q CB 2.481 31.216 28.738 -0.005 0.000 1.264 157 Q HN 0.500 nan 8.270 nan 0.000 0.446 161 T N -0.244 114.390 114.554 0.133 0.000 3.041 161 T HA 0.731 5.081 4.350 0.000 0.000 0.321 161 T C -0.711 174.111 174.700 0.204 0.000 1.184 161 T CA 0.072 62.261 62.100 0.148 0.000 1.050 161 T CB 1.778 70.748 68.868 0.170 0.000 1.159 161 T HN 1.190 nan 8.240 nan 0.000 0.469 162 G N 0.673 109.562 108.800 0.149 0.000 2.781 162 G HA2 0.447 4.407 3.960 0.000 0.000 0.468 162 G HA3 0.447 4.407 3.960 0.000 0.000 0.468 162 G C 0.617 175.551 174.900 0.057 0.000 1.186 162 G CA 0.164 45.328 45.100 0.107 0.000 1.220 162 G HN 1.684 nan 8.290 nan 0.000 0.564 163 G N 0.032 108.886 108.800 0.091 0.000 2.143 163 G HA2 -0.191 3.769 3.960 0.000 0.000 0.248 163 G HA3 -0.191 3.769 3.960 0.000 0.000 0.248 163 G C 0.519 175.477 174.900 0.097 0.000 0.991 163 G CA 0.559 45.718 45.100 0.098 0.000 0.689 163 G HN 1.416 nan 8.290 nan 0.000 0.522 164 I N 0.673 121.288 120.570 0.075 0.000 2.472 164 I HA 0.641 4.811 4.170 0.000 0.000 0.290 164 I C 1.068 177.193 176.117 0.014 0.000 1.016 164 I CA 0.374 61.683 61.300 0.015 0.000 1.348 164 I CB 1.582 39.571 38.000 -0.019 0.000 1.417 164 I HN 0.244 nan 8.210 nan 0.000 0.521 165 G N 3.889 112.553 108.800 -0.227 0.000 2.721 165 G HA2 0.424 4.385 3.960 0.000 0.000 0.296 165 G HA3 0.424 4.385 3.960 0.000 0.000 0.296 165 G C 0.189 174.788 174.900 -0.502 0.000 1.383 165 G CA -0.688 44.020 45.100 -0.653 0.000 0.788 165 G HN 0.512 nan 8.290 nan 0.000 0.500 166 L N 0.565 121.489 121.223 -0.498 0.000 2.131 166 L HA -0.094 4.246 4.340 0.000 0.000 0.210 166 L C 2.730 179.586 176.870 -0.023 0.000 1.092 166 L CA 1.580 56.340 54.840 -0.132 0.000 0.759 166 L CB -0.352 41.664 42.059 -0.072 0.000 0.903 166 L HN 0.772 nan 8.230 nan 0.000 0.435 167 H N -0.191 118.807 119.070 -0.121 0.000 2.524 167 H HA -0.044 4.512 4.556 0.000 0.000 0.282 167 H C 1.101 176.428 175.328 -0.002 0.000 1.016 167 H CA 1.436 57.453 56.048 -0.052 0.000 1.270 167 H CB -0.414 29.314 29.762 -0.056 0.000 1.394 167 H HN 0.545 nan 8.280 nan 0.000 0.568 168 N N -0.087 118.256 118.700 -0.594 0.000 2.118 168 N HA 0.032 4.772 4.740 0.000 0.000 0.226 168 N C 1.419 176.930 175.510 0.002 0.000 1.305 168 N CA -0.014 52.861 53.050 -0.291 0.000 0.890 168 N CB -0.753 37.528 38.487 -0.344 0.000 1.118 168 N HN 0.327 nan 8.380 nan 0.000 0.511 169 I N 0.801 121.370 120.570 -0.002 0.000 2.361 169 I HA -0.101 4.070 4.170 0.000 0.000 0.251 169 I C 2.057 178.254 176.117 0.135 0.000 1.133 169 I CA 1.083 62.456 61.300 0.122 0.000 1.413 169 I CB 0.156 38.244 38.000 0.147 0.000 1.073 169 I HN 0.065 nan 8.210 nan 0.000 0.424 170 R N 0.532 121.076 120.500 0.074 0.000 2.115 170 R HA -0.153 4.187 4.340 0.000 0.000 0.230 170 R C 1.769 178.096 176.300 0.046 0.000 1.111 170 R CA 1.590 57.724 56.100 0.056 0.000 0.976 170 R CB -0.303 30.016 30.300 0.031 0.000 0.870 170 R HN 0.457 nan 8.270 nan 0.000 0.445 171 D N -0.322 120.094 120.400 0.026 0.000 2.144 171 D HA -0.168 4.473 4.640 0.000 0.000 0.200 171 D C 1.615 177.863 176.300 -0.088 0.000 0.978 171 D CA 1.371 55.338 54.000 -0.055 0.000 0.833 171 D CB -0.216 40.510 40.800 -0.123 0.000 0.961 171 D HN 0.269 nan 8.370 nan 0.000 0.470 172 Y N 0.913 121.206 120.300 -0.013 0.000 2.184 172 Y HA -0.013 4.538 4.550 0.000 0.000 0.290 172 Y C 2.499 178.400 175.900 0.001 0.000 1.129 172 Y CA 0.610 58.710 58.100 -0.000 0.000 1.144 172 Y CB -0.364 38.111 38.460 0.025 0.000 0.995 172 Y HN -0.104 nan 8.280 nan 0.000 0.513 173 L N -0.827 120.497 121.223 0.169 0.000 2.275 173 L HA -0.162 4.178 4.340 0.000 0.000 0.215 173 L C 2.491 179.389 176.870 0.048 0.000 1.119 173 L CA 0.717 55.614 54.840 0.095 0.000 0.790 173 L CB -0.674 41.432 42.059 0.078 0.000 0.919 173 L HN 0.214 nan 8.230 nan 0.000 0.443 174 A N 0.250 123.087 122.820 0.029 0.000 2.067 174 A HA -0.024 4.296 4.320 0.000 0.000 0.219 174 A C 1.242 178.823 177.584 -0.005 0.000 1.158 174 A CA 0.528 52.567 52.037 0.003 0.000 0.661 174 A CB -0.534 18.458 19.000 -0.013 0.000 0.801 174 A HN 0.322 nan 8.150 nan 0.000 0.452 175 I N 0.583 121.150 120.570 -0.004 0.000 2.379 175 I HA 0.108 4.278 4.170 0.000 0.000 0.290 175 I C -1.579 174.539 176.117 0.003 0.000 1.063 175 I CA -1.744 59.550 61.300 -0.011 0.000 1.351 175 I CB 1.202 39.187 38.000 -0.024 0.000 1.410 175 I HN 0.042 nan 8.210 nan 0.000 0.505 176 P HA -0.165 nan 4.420 nan 0.000 0.216 176 P C 0.758 178.059 177.300 0.003 0.000 1.150 176 P CA 1.432 64.532 63.100 -0.000 0.000 0.843 176 P CB 0.067 31.764 31.700 -0.005 0.000 0.787 177 N N -1.212 117.489 118.700 0.001 0.000 2.515 177 N HA -0.009 4.731 4.740 0.000 0.000 0.185 177 N C 0.300 175.818 175.510 0.014 0.000 1.109 177 N CA 0.420 53.473 53.050 0.005 0.000 0.903 177 N CB -0.384 38.104 38.487 0.003 0.000 0.969 177 N HN 0.136 nan 8.380 nan 0.000 0.450 178 I N 1.318 121.904 120.570 0.025 0.000 2.436 178 I HA -0.014 4.156 4.170 0.000 0.000 0.289 178 I C 1.292 177.433 176.117 0.039 0.000 1.083 178 I CA 0.117 61.447 61.300 0.050 0.000 1.372 178 I CB 0.848 38.903 38.000 0.091 0.000 1.408 178 I HN -0.068 nan 8.210 nan 0.000 0.516 179 V N 6.431 126.364 119.914 0.032 0.000 2.346 179 V HA 0.103 4.223 4.120 0.000 0.000 0.244 179 V C 0.868 176.974 176.094 0.020 0.000 1.037 179 V CA 1.408 63.716 62.300 0.014 0.000 1.029 179 V CB -0.095 31.728 31.823 -0.001 0.000 0.663 179 V HN 0.909 nan 8.190 nan 0.000 0.454 180 A N -2.202 120.641 122.820 0.038 0.000 2.599 180 A HA 0.588 4.908 4.320 0.000 0.000 0.294 180 A C -1.275 176.344 177.584 0.058 0.000 1.055 180 A CA -0.475 51.587 52.037 0.042 0.000 0.683 180 A CB 0.915 19.932 19.000 0.030 0.000 1.278 180 A HN 0.146 nan 8.150 nan 0.000 0.412 181 C N 0.228 119.564 119.300 0.061 0.000 2.486 181 C HA 0.936 5.396 4.460 0.000 0.000 0.348 181 C C 1.046 176.089 174.990 0.089 0.000 1.203 181 C CA 0.117 59.167 59.018 0.054 0.000 1.911 181 C CB 1.549 29.311 27.740 0.036 0.000 2.340 181 C HN 1.286 nan 8.230 nan 0.000 0.511 182 G N -0.170 108.686 108.800 0.093 0.000 2.432 182 G HA2 0.756 4.716 3.960 0.000 0.000 0.331 182 G HA3 0.756 4.716 3.960 0.000 0.000 0.331 182 G C -0.639 174.346 174.900 0.141 0.000 1.170 182 G CA -0.243 44.920 45.100 0.106 0.000 0.943 182 G HN 1.238 nan 8.290 nan 0.000 0.483 183 G N -1.196 107.660 108.800 0.093 0.000 2.646 183 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 183 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 183 G C 0.135 174.830 174.900 -0.342 0.000 1.445 183 G CA 0.452 45.593 45.100 0.069 0.000 0.814 183 G HN 1.324 nan 8.290 nan 0.000 0.495 184 S N -1.587 113.952 115.700 -0.269 0.000 2.733 184 S HA 0.063 4.534 4.470 0.000 0.000 0.247 184 S C 1.386 175.706 174.600 -0.467 0.000 1.043 184 S CA 0.506 58.412 58.200 -0.490 0.000 1.066 184 S CB -0.430 62.654 63.200 -0.195 0.000 1.045 184 S HN 1.093 nan 8.310 nan 0.000 0.586 185 W N 2.780 123.926 121.300 -0.257 0.000 2.374 185 W HA 0.045 4.705 4.660 0.000 0.000 0.288 185 W C 1.283 177.770 176.519 -0.053 0.000 1.218 185 W CA 0.871 58.168 57.345 -0.080 0.000 1.245 185 W CB -0.975 28.523 29.460 0.064 0.000 1.126 185 W HN 0.322 nan 8.180 nan 0.000 0.545 186 F N 0.974 120.535 119.950 -0.649 0.000 2.789 186 F HA 0.292 4.819 4.527 0.000 0.000 0.300 186 F C 0.931 176.634 175.800 -0.161 0.000 1.132 186 F CA 0.101 57.883 58.000 -0.364 0.000 1.404 186 F CB -1.048 37.654 39.000 -0.496 0.000 1.114 186 F HN -0.093 nan 8.300 nan 0.000 0.584 187 V N -2.544 117.080 119.914 -0.483 0.000 2.841 187 V HA 0.264 4.384 4.120 0.000 0.000 0.363 187 V C 0.234 176.237 176.094 -0.151 0.000 1.330 187 V CA -0.734 61.437 62.300 -0.215 0.000 1.207 187 V CB -0.430 31.257 31.823 -0.227 0.000 1.318 187 V HN 0.137 nan 8.190 nan 0.000 0.603 188 E N 1.976 122.114 120.200 -0.104 0.000 2.568 188 E HA -0.061 4.290 4.350 0.000 0.000 0.262 188 E C 0.981 177.562 176.600 -0.032 0.000 0.961 188 E CA 0.380 56.752 56.400 -0.048 0.000 0.945 188 E CB 1.022 30.726 29.700 0.006 0.000 0.924 188 E HN 0.603 nan 8.360 nan 0.000 0.467 189 K N 4.173 124.556 120.400 -0.029 0.000 2.097 189 K HA -0.193 4.127 4.320 0.000 0.000 0.206 189 K C 1.954 178.538 176.600 -0.026 0.000 1.049 189 K CA 1.503 57.776 56.287 -0.023 0.000 0.933 189 K CB 0.012 32.499 32.500 -0.020 0.000 0.717 189 K HN 0.355 nan 8.250 nan 0.000 0.442 190 K N 0.866 121.250 120.400 -0.026 0.000 2.097 190 K HA -0.142 4.178 4.320 0.000 0.000 0.206 190 K C 1.993 178.557 176.600 -0.061 0.000 1.049 190 K CA 1.153 57.418 56.287 -0.036 0.000 0.933 190 K CB -0.042 32.443 32.500 -0.024 0.000 0.717 190 K HN 0.160 nan 8.250 nan 0.000 0.442 191 L N 0.735 121.924 121.223 -0.057 0.000 2.156 191 L HA -0.121 4.219 4.340 0.000 0.000 0.208 191 L C 2.337 179.108 176.870 -0.165 0.000 1.095 191 L CA 0.745 55.527 54.840 -0.096 0.000 0.770 191 L CB -0.290 41.742 42.059 -0.046 0.000 0.914 191 L HN 0.180 nan 8.230 nan 0.000 0.439 192 I N -0.406 120.116 120.570 -0.081 0.000 2.252 192 I HA -0.288 3.883 4.170 0.000 0.000 0.245 192 I C 2.492 178.534 176.117 -0.124 0.000 1.102 192 I CA 1.313 62.583 61.300 -0.049 0.000 1.385 192 I CB -0.344 37.702 38.000 0.076 0.000 1.064 192 I HN 0.326 nan 8.210 nan 0.000 0.414 193 Q N 0.406 120.154 119.800 -0.088 0.000 2.226 193 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 193 Q C 2.075 177.998 176.000 -0.129 0.000 0.975 193 Q CA 1.750 57.506 55.803 -0.079 0.000 0.866 193 Q CB -0.170 28.537 28.738 -0.052 0.000 0.915 193 Q HN 0.578 nan 8.270 nan 0.000 0.440 194 S N -0.604 114.984 115.700 -0.187 0.000 2.575 194 S HA 0.063 4.533 4.470 0.000 0.000 0.215 194 S C 0.150 174.534 174.600 -0.360 0.000 0.966 194 S CA -0.115 57.960 58.200 -0.209 0.000 0.911 194 S CB -0.204 62.897 63.200 -0.165 0.000 0.780 194 S HN 0.423 nan 8.310 nan 0.000 0.514 195 N N 1.618 119.967 118.700 -0.584 0.000 2.708 195 N HA -0.171 4.569 4.740 0.000 0.000 0.249 195 N C -0.746 173.941 175.510 -1.371 0.000 1.097 195 N CA 0.452 52.782 53.050 -1.201 0.000 0.710 195 N CB -1.349 36.811 38.487 -0.544 0.000 1.032 195 N HN 0.416 nan 8.380 nan 0.000 0.551 196 N N 0.394 118.570 118.700 -0.873 0.000 2.968 196 N HA 0.089 4.829 4.740 0.000 0.000 0.271 196 N C 0.420 175.724 175.510 -0.343 0.000 1.174 196 N CA -0.184 52.573 53.050 -0.488 0.000 1.096 196 N CB -0.116 38.224 38.487 -0.246 0.000 1.403 196 N HN 0.344 nan 8.380 nan 0.000 0.522 197 W N 0.830 122.138 121.300 0.014 0.000 2.436 197 W HA -0.017 4.643 4.660 0.000 0.000 0.284 197 W C 1.487 178.020 176.519 0.025 0.000 1.225 197 W CA -0.299 57.056 57.345 0.018 0.000 1.271 197 W CB 0.219 29.687 29.460 0.014 0.000 1.114 197 W HN 0.265 nan 8.180 nan 0.000 0.559 198 D N 0.572 121.077 120.400 0.176 0.000 2.117 198 D HA -0.207 4.434 4.640 0.000 0.000 0.197 198 D C 1.835 178.192 176.300 0.095 0.000 0.987 198 D CA 1.736 55.809 54.000 0.121 0.000 0.829 198 D CB -0.511 40.335 40.800 0.077 0.000 0.961 198 D HN 0.161 nan 8.370 nan 0.000 0.460 199 E N 0.546 120.786 120.200 0.066 0.000 2.106 199 E HA -0.067 4.283 4.350 0.000 0.000 0.192 199 E C 2.081 178.741 176.600 0.101 0.000 0.984 199 E CA 0.584 57.024 56.400 0.066 0.000 0.806 199 E CB -0.307 29.412 29.700 0.032 0.000 0.750 199 E HN 0.276 nan 8.360 nan 0.000 0.458 200 I N 0.024 120.669 120.570 0.126 0.000 2.286 200 I HA -0.161 4.009 4.170 0.000 0.000 0.248 200 I C 2.318 178.532 176.117 0.160 0.000 1.115 200 I CA 1.139 62.537 61.300 0.164 0.000 1.392 200 I CB -0.542 37.593 38.000 0.225 0.000 1.065 200 I HN 0.286 nan 8.210 nan 0.000 0.418 201 G N 0.573 109.463 108.800 0.150 0.000 2.446 201 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 201 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 201 G C 1.780 176.731 174.900 0.086 0.000 1.168 201 G CA 0.725 45.892 45.100 0.113 0.000 0.771 201 G HN 0.283 nan 8.290 nan 0.000 0.551 202 R N -0.047 120.507 120.500 0.090 0.000 2.081 202 R HA 0.074 4.414 4.340 0.000 0.000 0.235 202 R C 2.592 178.948 176.300 0.093 0.000 1.131 202 R CA 1.011 57.158 56.100 0.079 0.000 0.960 202 R CB -0.363 29.984 30.300 0.077 0.000 0.856 202 R HN 0.394 nan 8.270 nan 0.000 0.436 203 L N 0.239 121.539 121.223 0.127 0.000 2.083 203 L HA -0.169 4.171 4.340 0.000 0.000 0.209 203 L C 2.459 179.383 176.870 0.091 0.000 1.083 203 L CA 0.934 55.879 54.840 0.175 0.000 0.752 203 L CB -0.389 41.819 42.059 0.250 0.000 0.899 203 L HN 0.086 nan 8.230 nan 0.000 0.433 204 V N -0.082 119.851 119.914 0.032 0.000 2.261 204 V HA -0.282 3.838 4.120 0.000 0.000 0.246 204 V C 2.626 178.654 176.094 -0.110 0.000 1.047 204 V CA 1.801 64.018 62.300 -0.138 0.000 1.015 204 V CB -0.597 31.205 31.823 -0.035 0.000 0.642 204 V HN 0.412 nan 8.190 nan 0.000 0.446 205 R N -0.273 120.212 120.500 -0.025 0.000 2.105 205 R HA -0.224 4.116 4.340 0.000 0.000 0.239 205 R C 2.370 178.671 176.300 0.002 0.000 1.135 205 R CA 1.814 57.907 56.100 -0.012 0.000 0.967 205 R CB -0.351 29.957 30.300 0.014 0.000 0.861 205 R HN 0.672 nan 8.270 nan 0.000 0.442 206 E N 0.613 120.834 120.200 0.036 0.000 2.031 206 E HA -0.190 4.160 4.350 0.000 0.000 0.193 206 E C 1.981 178.621 176.600 0.068 0.000 0.994 206 E CA 1.393 57.834 56.400 0.069 0.000 0.800 206 E CB -0.026 29.748 29.700 0.122 0.000 0.752 206 E HN 0.146 nan 8.360 nan 0.000 0.447 207 V N 0.910 120.858 119.914 0.057 0.000 2.343 207 V HA -0.235 3.885 4.120 0.000 0.000 0.247 207 V C 2.219 178.300 176.094 -0.021 0.000 1.051 207 V CA 1.753 64.086 62.300 0.054 0.000 1.036 207 V CB -0.295 31.531 31.823 0.005 0.000 0.654 207 V HN 0.342 nan 8.190 nan 0.000 0.451 208 I N 0.152 120.673 120.570 -0.081 0.000 2.226 208 I HA -0.204 3.966 4.170 0.000 0.000 0.245 208 I C 2.281 178.386 176.117 -0.020 0.000 1.100 208 I CA 1.913 63.174 61.300 -0.064 0.000 1.374 208 I CB -0.543 37.410 38.000 -0.079 0.000 1.057 208 I HN 0.355 nan 8.210 nan 0.000 0.413 209 D N 1.073 121.471 120.400 -0.004 0.000 2.117 209 D HA -0.165 4.475 4.640 0.000 0.000 0.197 209 D C 2.408 178.719 176.300 0.018 0.000 0.987 209 D CA 1.895 55.900 54.000 0.009 0.000 0.829 209 D CB -0.549 40.260 40.800 0.015 0.000 0.961 209 D HN 0.418 nan 8.370 nan 0.000 0.460 210 I N 0.963 121.552 120.570 0.032 0.000 2.264 210 I HA -0.180 3.990 4.170 0.000 0.000 0.248 210 I C 2.602 178.739 176.117 0.032 0.000 1.111 210 I CA 1.241 62.564 61.300 0.039 0.000 1.382 210 I CB -1.224 36.812 38.000 0.061 0.000 1.060 210 I HN -0.009 nan 8.210 nan 0.000 0.418 211 I N 0.798 121.385 120.570 0.029 0.000 2.394 211 I HA -0.187 3.983 4.170 0.000 0.000 0.251 211 I C 2.919 179.044 176.117 0.013 0.000 1.136 211 I CA 1.705 63.020 61.300 0.024 0.000 1.425 211 I CB -0.318 37.691 38.000 0.017 0.000 1.079 211 I HN 0.520 nan 8.210 nan 0.000 0.425 212 K N 1.056 121.460 120.400 0.007 0.000 2.393 212 K HA 0.248 4.569 4.320 0.000 0.000 0.193 212 K C 0.990 177.594 176.600 0.006 0.000 1.026 212 K CA 0.898 57.187 56.287 0.003 0.000 1.064 212 K CB -1.250 31.248 32.500 -0.002 0.000 0.833 212 K HN 0.471 nan 8.250 nan 0.000 0.521 213 E N 0.000 120.206 120.200 0.011 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.407 56.400 0.011 0.000 0.976 213 E CB 0.000 29.709 29.700 0.016 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440