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 1b24_1_A DATA FIRST_RESID 7 DATA SEQUENCE VSGISAYLLG LIIGDGGLYK LKYKGNRSEY RVVITQKSEN LIKQHIAPLX DATA SEQUENCE QFLIDELNVK SKIQIVKGDT RYELRVSSKK LYYYFANXLE RIRLFNXREQ DATA SEQUENCE IAFIKGLYVA EGDKTLKRLR IWNKNKALLE IVSRWLNNLG VRNTIHLDDH DATA SEQUENCE RHGVYVLNIS LRDRIKFVHT ILS 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.182 176.094 0.147 0.000 1.182 7 V CA 0.000 62.453 62.300 0.255 0.000 1.235 7 V CB 0.000 31.958 31.823 0.224 0.000 1.184 8 S N 0.575 116.316 115.700 0.067 0.000 2.395 8 S HA 0.034 4.509 4.470 0.008 0.000 0.225 8 S C 1.875 176.468 174.600 -0.011 0.000 1.027 8 S CA 1.768 59.969 58.200 0.001 0.000 0.965 8 S CB 0.073 63.239 63.200 -0.057 0.000 0.812 8 S HN 0.732 nan 8.310 nan 0.000 0.482 9 G N 1.968 110.774 108.800 0.011 0.000 2.394 9 G HA2 -0.085 3.879 3.960 0.008 0.000 0.214 9 G HA3 -0.085 3.879 3.960 0.008 0.000 0.214 9 G C 1.307 176.285 174.900 0.130 0.000 1.176 9 G CA 0.527 45.644 45.100 0.029 0.000 0.786 9 G HN 0.389 nan 8.290 nan 0.000 0.533 10 I N 1.770 122.428 120.570 0.147 0.000 2.127 10 I HA -0.154 4.021 4.170 0.008 0.000 0.241 10 I C 2.963 179.275 176.117 0.326 0.000 1.075 10 I CA 1.344 62.787 61.300 0.238 0.000 1.334 10 I CB -1.343 36.803 38.000 0.243 0.000 1.040 10 I HN 0.103 nan 8.210 nan 0.000 0.405 11 S N 1.019 116.888 115.700 0.282 0.000 2.359 11 S HA -0.195 4.279 4.470 0.008 0.000 0.223 11 S C 2.221 177.061 174.600 0.401 0.000 1.039 11 S CA 1.619 60.028 58.200 0.348 0.000 1.042 11 S CB -0.474 62.886 63.200 0.267 0.000 0.915 11 S HN 0.580 nan 8.310 nan 0.000 0.439 12 A N 0.291 123.264 122.820 0.256 0.000 1.933 12 A HA -0.134 4.191 4.320 0.008 0.000 0.218 12 A C 1.966 179.838 177.584 0.479 0.000 1.175 12 A CA 1.667 53.897 52.037 0.321 0.000 0.628 12 A CB -0.865 18.160 19.000 0.042 0.000 0.814 12 A HN 0.594 nan 8.150 nan 0.000 0.444 13 Y N 0.528 120.985 120.300 0.261 0.000 2.133 13 Y HA -0.134 4.421 4.550 0.008 0.000 0.287 13 Y C 1.945 177.967 175.900 0.203 0.000 1.134 13 Y CA 1.748 59.975 58.100 0.211 0.000 1.133 13 Y CB -0.494 38.054 38.460 0.146 0.000 0.987 13 Y HN 0.211 nan 8.280 nan 0.000 0.502 14 L N -0.597 120.698 121.223 0.119 0.000 2.042 14 L HA -0.222 4.123 4.340 0.008 0.000 0.210 14 L C 2.428 179.259 176.870 -0.064 0.000 1.076 14 L CA 1.289 56.130 54.840 0.001 0.000 0.749 14 L CB -0.772 41.458 42.059 0.284 0.000 0.893 14 L HN 0.306 nan 8.230 nan 0.000 0.432 15 L N 0.116 121.442 121.223 0.172 0.000 2.191 15 L HA -0.057 4.287 4.340 0.008 0.000 0.212 15 L C 2.259 179.236 176.870 0.179 0.000 1.103 15 L CA 1.806 56.725 54.840 0.132 0.000 0.769 15 L CB -0.770 41.564 42.059 0.459 0.000 0.908 15 L HN 0.127 nan 8.230 nan 0.000 0.438 16 G N -0.729 108.153 108.800 0.136 0.000 2.403 16 G HA2 -0.168 3.797 3.960 0.008 0.000 0.216 16 G HA3 -0.168 3.797 3.960 0.008 0.000 0.216 16 G C 1.548 176.319 174.900 -0.215 0.000 1.154 16 G CA 0.821 45.799 45.100 -0.202 0.000 0.784 16 G HN 0.413 nan 8.290 nan 0.000 0.538 17 L N -0.011 121.061 121.223 -0.253 0.000 2.109 17 L HA 0.089 4.434 4.340 0.008 0.000 0.207 17 L C 2.770 179.541 176.870 -0.164 0.000 1.086 17 L CA 0.524 55.223 54.840 -0.235 0.000 0.760 17 L CB -0.251 41.621 42.059 -0.312 0.000 0.910 17 L HN 0.179 nan 8.230 nan 0.000 0.437 18 I N -0.422 120.035 120.570 -0.189 0.000 2.315 18 I HA -0.276 3.898 4.170 0.008 0.000 0.248 18 I C 2.334 178.374 176.117 -0.129 0.000 1.117 18 I CA 1.017 62.199 61.300 -0.195 0.000 1.404 18 I CB -0.080 37.711 38.000 -0.349 0.000 1.071 18 I HN 0.183 nan 8.210 nan 0.000 0.419 19 I N 0.625 121.146 120.570 -0.081 0.000 2.286 19 I HA -0.120 4.055 4.170 0.008 0.000 0.245 19 I C 2.701 178.792 176.117 -0.044 0.000 1.104 19 I CA 1.520 62.800 61.300 -0.033 0.000 1.397 19 I CB -1.745 36.297 38.000 0.070 0.000 1.072 19 I HN 0.223 nan 8.210 nan 0.000 0.417 20 G N 0.204 108.960 108.800 -0.073 0.000 2.459 20 G HA2 -0.225 3.740 3.960 0.008 0.000 0.217 20 G HA3 -0.225 3.740 3.960 0.008 0.000 0.217 20 G C 0.371 175.245 174.900 -0.043 0.000 1.183 20 G CA 1.008 46.076 45.100 -0.055 0.000 0.776 20 G HN 0.383 nan 8.290 nan 0.000 0.552 21 D N -1.252 119.117 120.400 -0.051 0.000 2.445 21 D HA 0.487 5.132 4.640 0.008 0.000 0.236 21 D C 0.239 176.523 176.300 -0.025 0.000 1.315 21 D CA 0.599 54.577 54.000 -0.036 0.000 0.924 21 D CB 0.494 41.273 40.800 -0.036 0.000 1.447 21 D HN 0.456 nan 8.370 nan 0.000 0.532 22 G N 0.437 109.228 108.800 -0.014 0.000 2.512 22 G HA2 0.657 4.622 3.960 0.008 0.000 0.181 22 G HA3 0.657 4.622 3.960 0.008 0.000 0.181 22 G C -0.291 174.603 174.900 -0.010 0.000 1.173 22 G CA 0.123 45.229 45.100 0.010 0.000 0.988 22 G HN 0.862 nan 8.290 nan 0.000 0.485 23 G N -1.551 107.185 108.800 -0.107 0.000 2.321 23 G HA2 0.564 4.529 3.960 0.008 0.000 0.298 23 G HA3 0.564 4.529 3.960 0.008 0.000 0.298 23 G C -1.942 172.634 174.900 -0.540 0.000 1.385 23 G CA -0.630 44.233 45.100 -0.395 0.000 0.856 23 G HN 1.013 nan 8.290 nan 0.000 0.584 24 L N 0.656 121.455 121.223 -0.708 0.000 2.305 24 L HA 0.642 4.986 4.340 0.008 0.000 0.284 24 L C -1.142 175.489 176.870 -0.398 0.000 1.013 24 L CA -0.777 53.786 54.840 -0.461 0.000 0.819 24 L CB 1.392 43.096 42.059 -0.592 0.000 1.227 24 L HN 0.536 nan 8.230 nan 0.000 0.417 25 Y N 1.769 122.293 120.300 0.373 0.000 2.462 25 Y HA 0.438 4.993 4.550 0.008 0.000 0.346 25 Y C -0.139 175.855 175.900 0.156 0.000 0.976 25 Y CA -0.992 57.273 58.100 0.276 0.000 1.044 25 Y CB 2.126 40.658 38.460 0.120 0.000 1.230 25 Y HN 0.347 nan 8.280 nan 0.000 0.455 26 K N 4.112 124.589 120.400 0.128 0.000 2.464 26 K HA 0.575 4.899 4.320 0.008 0.000 0.252 26 K C -1.655 174.885 176.600 -0.099 0.000 1.000 26 K CA -0.276 55.844 56.287 -0.279 0.000 0.951 26 K CB 0.440 32.663 32.500 -0.461 0.000 1.183 26 K HN 0.640 nan 8.250 nan 0.000 0.445 27 L N 2.493 123.672 121.223 -0.075 0.000 2.331 27 L HA 0.463 4.808 4.340 0.008 0.000 0.275 27 L C 0.200 177.057 176.870 -0.022 0.000 1.022 27 L CA -0.951 53.872 54.840 -0.027 0.000 0.812 27 L CB 1.305 43.361 42.059 -0.006 0.000 1.257 27 L HN 0.331 nan 8.230 nan 0.000 0.435 28 K N 0.971 121.369 120.400 -0.003 0.000 2.379 28 K HA 0.011 4.336 4.320 0.008 0.000 0.284 28 K C -0.288 176.363 176.600 0.085 0.000 1.044 28 K CA -0.056 56.243 56.287 0.021 0.000 0.974 28 K CB 0.600 33.097 32.500 -0.005 0.000 0.962 28 K HN 0.533 nan 8.250 nan 0.000 0.474 29 Y N 5.060 125.340 120.300 -0.034 0.000 2.254 29 Y HA 0.206 4.761 4.550 0.007 0.000 0.274 29 Y C -0.263 175.626 175.900 -0.017 0.000 1.093 29 Y CA 0.987 59.074 58.100 -0.021 0.000 1.105 29 Y CB 0.421 38.873 38.460 -0.013 0.000 1.041 29 Y HN 0.488 nan 8.280 nan 0.000 0.489 30 K N -0.669 119.558 120.400 -0.289 0.000 2.502 30 K HA 0.467 4.791 4.320 0.008 0.000 0.257 30 K C 0.112 176.642 176.600 -0.115 0.000 0.938 30 K CA -0.104 55.978 56.287 -0.342 0.000 0.819 30 K CB 2.014 34.171 32.500 -0.571 0.000 1.333 30 K HN 0.573 nan 8.250 nan 0.000 0.434 31 G N 2.124 110.867 108.800 -0.094 0.000 2.685 31 G HA2 -0.391 3.574 3.960 0.008 0.000 0.329 31 G HA3 -0.391 3.574 3.960 0.008 0.000 0.329 31 G C 0.216 175.103 174.900 -0.021 0.000 1.271 31 G CA 0.704 45.777 45.100 -0.045 0.000 1.003 31 G HN 0.751 nan 8.290 nan 0.000 0.549 32 N N 1.089 119.787 118.700 -0.002 0.000 2.230 32 N HA 0.074 4.819 4.740 0.008 0.000 0.202 32 N C 0.787 176.312 175.510 0.024 0.000 1.119 32 N CA -0.240 52.814 53.050 0.007 0.000 0.851 32 N CB 0.479 38.970 38.487 0.008 0.000 0.990 32 N HN 0.229 nan 8.380 nan 0.000 0.497 33 R N 1.720 122.251 120.500 0.051 0.000 2.490 33 R HA 0.242 4.587 4.340 0.008 0.000 0.280 33 R C -0.156 176.195 176.300 0.085 0.000 1.077 33 R CA 0.295 56.452 56.100 0.095 0.000 1.065 33 R CB 0.909 31.329 30.300 0.200 0.000 1.003 33 R HN 0.063 nan 8.270 nan 0.000 0.470 34 S N 1.379 117.100 115.700 0.035 0.000 2.634 34 S HA 0.416 4.891 4.470 0.008 0.000 0.296 34 S C -0.759 173.801 174.600 -0.068 0.000 1.104 34 S CA -0.964 57.207 58.200 -0.048 0.000 0.920 34 S CB 2.572 65.661 63.200 -0.184 0.000 1.111 34 S HN 0.556 nan 8.310 nan 0.000 0.493 35 E N 0.361 120.494 120.200 -0.112 0.000 2.199 35 E HA 0.331 4.686 4.350 0.008 0.000 0.265 35 E C -1.791 174.726 176.600 -0.138 0.000 0.882 35 E CA -0.594 55.769 56.400 -0.062 0.000 0.759 35 E CB 0.904 30.599 29.700 -0.008 0.000 1.148 35 E HN 0.663 nan 8.360 nan 0.000 0.412 36 Y N 3.486 123.768 120.300 -0.030 0.000 2.535 36 Y HA 0.251 4.804 4.550 0.006 0.000 0.349 36 Y C 0.463 176.451 175.900 0.147 0.000 0.992 36 Y CA -0.355 57.720 58.100 -0.041 0.000 1.248 36 Y CB 0.642 39.028 38.460 -0.124 0.000 1.124 36 Y HN 0.249 nan 8.280 nan 0.000 0.520 37 R N 2.628 123.333 120.500 0.341 0.000 2.387 37 R HA 0.626 4.971 4.340 0.008 0.000 0.314 37 R C -1.600 174.930 176.300 0.382 0.000 0.958 37 R CA -0.661 55.639 56.100 0.333 0.000 0.846 37 R CB 1.069 31.526 30.300 0.263 0.000 1.147 37 R HN 0.425 nan 8.270 nan 0.000 0.447 38 V N 5.710 125.797 119.914 0.289 0.000 2.370 38 V HA 0.349 4.474 4.120 0.008 0.000 0.279 38 V C -0.336 175.840 176.094 0.137 0.000 1.029 38 V CA -0.484 61.925 62.300 0.182 0.000 0.870 38 V CB 1.629 33.576 31.823 0.207 0.000 0.984 38 V HN 0.484 nan 8.190 nan 0.000 0.451 39 V N 6.698 126.672 119.914 0.101 0.000 2.735 39 V HA 0.598 4.723 4.120 0.008 0.000 0.310 39 V C -0.428 175.684 176.094 0.031 0.000 1.061 39 V CA -0.564 61.801 62.300 0.109 0.000 0.913 39 V CB 2.250 34.207 31.823 0.223 0.000 1.005 39 V HN 0.679 nan 8.190 nan 0.000 0.428 40 I N 2.610 123.198 120.570 0.030 0.000 2.512 40 I HA 0.439 4.613 4.170 0.008 0.000 0.287 40 I C -0.346 175.792 176.117 0.034 0.000 1.069 40 I CA -0.158 61.142 61.300 -0.000 0.000 1.056 40 I CB 2.515 40.496 38.000 -0.031 0.000 1.229 40 I HN 0.570 nan 8.210 nan 0.000 0.429 41 T N 5.303 119.876 114.554 0.031 0.000 2.859 41 T HA 0.571 4.926 4.350 0.008 0.000 0.281 41 T C -0.552 174.177 174.700 0.049 0.000 1.005 41 T CA -0.767 61.363 62.100 0.050 0.000 1.025 41 T CB 1.619 70.508 68.868 0.035 0.000 0.977 41 T HN 0.344 nan 8.240 nan 0.000 0.458 42 Q N 1.297 121.148 119.800 0.086 0.000 2.295 42 Q HA 0.288 4.633 4.340 0.008 0.000 0.268 42 Q C 0.500 176.583 176.000 0.138 0.000 1.010 42 Q CA -0.644 55.211 55.803 0.087 0.000 0.856 42 Q CB 2.484 31.270 28.738 0.080 0.000 1.349 42 Q HN 0.580 nan 8.270 nan 0.000 0.412 43 K N 0.575 121.041 120.400 0.109 0.000 2.020 43 K HA -0.074 4.251 4.320 0.008 0.000 0.212 43 K C 0.768 177.492 176.600 0.206 0.000 1.050 43 K CA 1.035 57.405 56.287 0.139 0.000 0.929 43 K CB 0.040 32.587 32.500 0.078 0.000 0.714 43 K HN 0.480 nan 8.250 nan 0.000 0.443 44 S N 1.193 116.959 115.700 0.111 0.000 2.465 44 S HA -0.032 4.443 4.470 0.008 0.000 0.280 44 S C 0.937 175.488 174.600 -0.082 0.000 1.232 44 S CA -0.209 58.017 58.200 0.043 0.000 1.066 44 S CB 1.012 64.232 63.200 0.032 0.000 0.929 44 S HN 0.281 nan 8.310 nan 0.000 0.494 45 E N 4.413 124.421 120.200 -0.321 0.000 2.110 45 E HA -0.230 4.125 4.350 0.008 0.000 0.193 45 E C 1.389 177.803 176.600 -0.310 0.000 0.988 45 E CA 1.453 57.420 56.400 -0.722 0.000 0.804 45 E CB -0.172 28.889 29.700 -1.065 0.000 0.745 45 E HN 0.902 nan 8.360 nan 0.000 0.458 46 N N 0.130 118.733 118.700 -0.162 0.000 2.396 46 N HA -0.054 4.691 4.740 0.008 0.000 0.180 46 N C 1.903 177.410 175.510 -0.005 0.000 1.028 46 N CA 0.016 53.024 53.050 -0.070 0.000 0.893 46 N CB 0.114 38.578 38.487 -0.038 0.000 0.967 46 N HN 0.168 nan 8.380 nan 0.000 0.440 47 L N 1.023 122.254 121.223 0.013 0.000 2.017 47 L HA -0.137 4.208 4.340 0.008 0.000 0.208 47 L C 1.829 178.770 176.870 0.117 0.000 1.073 47 L CA 1.513 56.412 54.840 0.099 0.000 0.745 47 L CB -0.279 41.842 42.059 0.103 0.000 0.894 47 L HN 0.236 nan 8.230 nan 0.000 0.432 48 I N -0.788 119.804 120.570 0.037 0.000 2.286 48 I HA -0.277 3.897 4.170 0.008 0.000 0.245 48 I C 2.645 178.770 176.117 0.015 0.000 1.104 48 I CA 0.873 62.188 61.300 0.025 0.000 1.397 48 I CB -0.418 37.585 38.000 0.004 0.000 1.072 48 I HN 0.201 nan 8.210 nan 0.000 0.417 49 K N 0.938 121.326 120.400 -0.020 0.000 2.002 49 K HA -0.171 4.154 4.320 0.008 0.000 0.209 49 K C 1.913 178.527 176.600 0.023 0.000 1.048 49 K CA 1.724 58.002 56.287 -0.015 0.000 0.930 49 K CB -0.069 32.398 32.500 -0.055 0.000 0.714 49 K HN 0.382 nan 8.250 nan 0.000 0.438 50 Q N -1.802 118.025 119.800 0.044 0.000 2.319 50 Q HA -0.034 4.310 4.340 0.008 0.000 0.202 50 Q C 0.831 176.916 176.000 0.142 0.000 0.896 50 Q CA 0.224 56.069 55.803 0.069 0.000 0.942 50 Q CB 0.604 29.370 28.738 0.047 0.000 1.083 50 Q HN 0.337 nan 8.270 nan 0.000 0.510 51 H N -0.869 118.223 119.070 0.037 0.000 1.920 51 H HA 0.208 4.769 4.556 0.008 0.000 0.186 51 H C 1.387 176.778 175.328 0.104 0.000 0.924 51 H CA 0.376 56.462 56.048 0.065 0.000 1.039 51 H CB -0.069 29.739 29.762 0.076 0.000 1.126 51 H HN 0.032 nan 8.280 nan 0.000 0.379 52 I N 1.094 121.588 120.570 -0.128 0.000 2.286 52 I HA -0.067 4.108 4.170 0.008 0.000 0.245 52 I C 2.623 178.725 176.117 -0.026 0.000 1.104 52 I CA 1.136 62.350 61.300 -0.143 0.000 1.397 52 I CB -0.397 37.570 38.000 -0.054 0.000 1.072 52 I HN 0.401 nan 8.210 nan 0.000 0.417 53 A N 1.444 124.272 122.820 0.012 0.000 1.865 53 A HA -0.114 4.211 4.320 0.008 0.000 0.217 53 A C 0.197 177.812 177.584 0.052 0.000 1.191 53 A CA 1.786 53.845 52.037 0.037 0.000 0.623 53 A CB -2.019 17.003 19.000 0.035 0.000 0.826 53 A HN 0.254 nan 8.150 nan 0.000 0.444 54 P HA -0.101 nan 4.420 nan 0.000 0.216 54 P C 0.704 178.062 177.300 0.096 0.000 1.153 54 P CA 0.810 63.949 63.100 0.065 0.000 0.858 54 P CB -0.167 31.564 31.700 0.051 0.000 0.789 58 F N 1.505 121.458 119.950 0.004 0.000 2.069 58 F HA -0.135 4.396 4.527 0.008 0.000 0.298 58 F C 1.654 177.437 175.800 -0.030 0.000 1.113 58 F CA 2.059 60.054 58.000 -0.008 0.000 1.214 58 F CB -0.448 38.553 39.000 0.002 0.000 0.978 58 F HN 0.282 nan 8.300 nan 0.000 0.474 59 L N 0.842 122.003 121.223 -0.104 0.000 1.989 59 L HA -0.218 4.126 4.340 0.008 0.000 0.211 59 L C 2.364 179.038 176.870 -0.327 0.000 1.071 59 L CA 1.884 56.559 54.840 -0.274 0.000 0.749 59 L CB -1.085 40.940 42.059 -0.057 0.000 0.890 59 L HN 0.354 nan 8.230 nan 0.000 0.431 60 I N -0.249 120.217 120.570 -0.173 0.000 2.145 60 I HA -0.397 3.778 4.170 0.008 0.000 0.244 60 I C 2.010 178.015 176.117 -0.186 0.000 1.075 60 I CA 1.913 63.126 61.300 -0.145 0.000 1.332 60 I CB -0.432 37.538 38.000 -0.050 0.000 1.033 60 I HN 0.385 nan 8.210 nan 0.000 0.410 61 D N -0.112 120.170 120.400 -0.196 0.000 2.183 61 D HA -0.175 4.469 4.640 0.008 0.000 0.203 61 D C 2.034 178.168 176.300 -0.276 0.000 0.969 61 D CA 0.856 54.740 54.000 -0.193 0.000 0.842 61 D CB -0.140 40.575 40.800 -0.141 0.000 0.957 61 D HN 0.251 nan 8.370 nan 0.000 0.484 62 E N 0.378 120.307 120.200 -0.452 0.000 2.072 62 E HA -0.045 4.310 4.350 0.008 0.000 0.191 62 E C 1.789 178.201 176.600 -0.313 0.000 0.985 62 E CA 0.687 56.807 56.400 -0.465 0.000 0.801 62 E CB -0.136 29.132 29.700 -0.720 0.000 0.750 62 E HN 0.261 nan 8.360 nan 0.000 0.452 63 L N 0.173 121.198 121.223 -0.330 0.000 2.591 63 L HA 0.159 4.504 4.340 0.008 0.000 0.228 63 L C 0.566 177.323 176.870 -0.188 0.000 1.133 63 L CA -0.049 54.621 54.840 -0.284 0.000 0.880 63 L CB -0.353 41.451 42.059 -0.426 0.000 1.033 63 L HN 0.091 nan 8.230 nan 0.000 0.450 64 N N 0.865 119.466 118.700 -0.164 0.000 2.756 64 N HA -0.150 4.595 4.740 0.008 0.000 0.248 64 N C -0.602 174.853 175.510 -0.092 0.000 1.062 64 N CA 0.258 53.241 53.050 -0.111 0.000 0.696 64 N CB -0.695 37.739 38.487 -0.089 0.000 0.946 64 N HN 0.043 nan 8.380 nan 0.000 0.548 65 V N 1.464 121.320 119.914 -0.097 0.000 2.406 65 V HA 0.119 4.244 4.120 0.008 0.000 0.272 65 V C 1.398 177.465 176.094 -0.045 0.000 1.043 65 V CA -0.179 62.083 62.300 -0.065 0.000 0.915 65 V CB 1.728 33.515 31.823 -0.060 0.000 0.988 65 V HN 0.128 nan 8.190 nan 0.000 0.466 66 K N 1.944 122.325 120.400 -0.032 0.000 2.459 66 K HA 0.100 4.425 4.320 0.008 0.000 0.193 66 K C 1.046 177.640 176.600 -0.010 0.000 1.030 66 K CA 0.181 56.455 56.287 -0.023 0.000 1.026 66 K CB 0.067 32.554 32.500 -0.021 0.000 0.809 66 K HN 0.570 nan 8.250 nan 0.000 0.504 67 S N 1.140 116.839 115.700 -0.002 0.000 2.560 67 S HA 0.085 4.560 4.470 0.008 0.000 0.284 67 S C 0.135 174.745 174.600 0.017 0.000 1.327 67 S CA -0.038 58.170 58.200 0.014 0.000 1.055 67 S CB 0.366 63.586 63.200 0.033 0.000 0.868 67 S HN -0.010 nan 8.310 nan 0.000 0.506 68 K N 2.069 122.482 120.400 0.021 0.000 2.106 68 K HA 0.546 4.870 4.320 0.008 0.000 0.246 68 K C -0.310 176.313 176.600 0.038 0.000 0.987 68 K CA -0.435 55.867 56.287 0.025 0.000 0.904 68 K CB 0.627 33.139 32.500 0.021 0.000 1.071 68 K HN 0.486 nan 8.250 nan 0.000 0.453 69 I N 1.568 122.162 120.570 0.041 0.000 2.396 69 I HA 0.208 4.383 4.170 0.008 0.000 0.292 69 I C -0.041 176.105 176.117 0.049 0.000 0.999 69 I CA -0.452 60.879 61.300 0.052 0.000 1.310 69 I CB 1.456 39.488 38.000 0.054 0.000 1.404 69 I HN 0.414 nan 8.210 nan 0.000 0.496 70 Q N 6.567 126.400 119.800 0.056 0.000 2.356 70 Q HA 0.489 4.833 4.340 0.008 0.000 0.270 70 Q C -1.732 174.308 176.000 0.067 0.000 1.058 70 Q CA -0.758 55.078 55.803 0.055 0.000 0.802 70 Q CB 2.046 30.814 28.738 0.050 0.000 1.303 70 Q HN 0.463 nan 8.270 nan 0.000 0.444 71 I N 4.545 125.159 120.570 0.074 0.000 2.354 71 I HA 0.331 4.505 4.170 0.008 0.000 0.286 71 I C -0.568 175.622 176.117 0.121 0.000 1.007 71 I CA -0.672 60.691 61.300 0.104 0.000 1.167 71 I CB 1.318 39.380 38.000 0.103 0.000 1.320 71 I HN 0.470 nan 8.210 nan 0.000 0.458 72 V N 6.619 126.600 119.914 0.112 0.000 2.435 72 V HA 0.379 4.504 4.120 0.008 0.000 0.290 72 V C 0.222 176.347 176.094 0.051 0.000 1.030 72 V CA -0.963 61.380 62.300 0.071 0.000 0.881 72 V CB 1.961 33.803 31.823 0.032 0.000 0.983 72 V HN 0.726 nan 8.190 nan 0.000 0.445 73 K N 3.798 124.181 120.400 -0.028 0.000 2.281 73 K HA 0.661 4.985 4.320 0.008 0.000 0.272 73 K C 0.249 176.693 176.600 -0.259 0.000 1.048 73 K CA -0.166 55.935 56.287 -0.311 0.000 0.898 73 K CB 1.000 33.313 32.500 -0.311 0.000 1.128 73 K HN 0.785 nan 8.250 nan 0.000 0.460 74 G N 2.189 110.822 108.800 -0.278 0.000 2.532 74 G HA2 0.185 4.150 3.960 0.008 0.000 0.291 74 G HA3 0.185 4.150 3.960 0.008 0.000 0.291 74 G C -0.966 173.809 174.900 -0.209 0.000 1.349 74 G CA -0.828 44.165 45.100 -0.177 0.000 1.038 74 G HN 0.839 nan 8.290 nan 0.000 0.518 75 D N -1.464 118.852 120.400 -0.139 0.000 2.312 75 D HA 0.312 4.956 4.640 0.008 0.000 0.252 75 D C 1.123 177.351 176.300 -0.120 0.000 1.150 75 D CA 0.479 54.405 54.000 -0.124 0.000 0.870 75 D CB 1.028 41.781 40.800 -0.079 0.000 1.153 75 D HN 0.929 nan 8.370 nan 0.000 0.457 76 T N 0.177 114.656 114.554 -0.124 0.000 11.472 76 T HA -0.286 4.069 4.350 0.008 0.000 0.387 76 T C 0.458 175.110 174.700 -0.079 0.000 1.670 76 T CA 1.072 63.125 62.100 -0.078 0.000 2.698 76 T CB -1.459 67.380 68.868 -0.048 0.000 2.581 76 T HN 0.674 nan 8.240 nan 0.000 0.809 77 R N -0.035 120.383 120.500 -0.138 0.000 2.919 77 R HA 0.824 5.168 4.340 0.008 0.000 0.260 77 R C -1.385 174.776 176.300 -0.232 0.000 1.067 77 R CA -0.721 55.335 56.100 -0.073 0.000 1.003 77 R CB 1.101 31.390 30.300 -0.017 0.000 1.192 77 R HN 0.361 nan 8.270 nan 0.000 0.488 78 Y N -0.219 120.085 120.300 0.007 0.000 2.524 78 Y HA 0.423 4.978 4.550 0.008 0.000 0.344 78 Y C -0.160 175.748 175.900 0.013 0.000 1.012 78 Y CA -0.653 57.454 58.100 0.012 0.000 1.068 78 Y CB 2.158 40.629 38.460 0.018 0.000 1.249 78 Y HN 0.288 nan 8.280 nan 0.000 0.468 79 E N 2.305 122.603 120.200 0.164 0.000 2.238 79 E HA 0.449 4.804 4.350 0.008 0.000 0.267 79 E C -1.648 175.019 176.600 0.111 0.000 0.887 79 E CA -1.044 55.420 56.400 0.106 0.000 0.769 79 E CB 2.953 32.689 29.700 0.060 0.000 1.187 79 E HN 0.489 nan 8.360 nan 0.000 0.416 80 L N 3.612 124.889 121.223 0.090 0.000 2.305 80 L HA 0.487 4.832 4.340 0.008 0.000 0.284 80 L C -1.002 175.917 176.870 0.081 0.000 1.013 80 L CA -0.351 54.537 54.840 0.080 0.000 0.819 80 L CB 0.502 42.600 42.059 0.064 0.000 1.227 80 L HN 0.460 nan 8.230 nan 0.000 0.417 81 R N 4.132 124.682 120.500 0.084 0.000 2.803 81 R HA 0.822 5.166 4.340 0.008 0.000 0.276 81 R C -1.549 174.810 176.300 0.098 0.000 0.978 81 R CA -1.058 55.100 56.100 0.097 0.000 0.939 81 R CB 2.403 32.756 30.300 0.089 0.000 1.179 81 R HN 0.373 nan 8.270 nan 0.000 0.472 82 V N 1.277 121.265 119.914 0.122 0.000 2.559 82 V HA 0.162 4.287 4.120 0.008 0.000 0.289 82 V C -0.594 175.591 176.094 0.151 0.000 1.036 82 V CA -0.781 61.593 62.300 0.123 0.000 0.887 82 V CB 1.810 33.716 31.823 0.138 0.000 1.022 82 V HN 0.802 nan 8.190 nan 0.000 0.442 83 S N 3.430 119.202 115.700 0.120 0.000 2.485 83 S HA 0.494 4.969 4.470 0.008 0.000 0.312 83 S C 0.174 174.851 174.600 0.128 0.000 1.102 83 S CA 0.051 58.331 58.200 0.134 0.000 1.066 83 S CB 0.494 63.741 63.200 0.078 0.000 1.102 83 S HN 0.875 nan 8.310 nan 0.000 0.519 84 S N 2.870 118.678 115.700 0.180 0.000 2.603 84 S HA 0.354 4.828 4.470 0.008 0.000 0.274 84 S C 0.517 175.199 174.600 0.136 0.000 1.168 84 S CA -0.848 57.428 58.200 0.126 0.000 0.963 84 S CB 1.164 64.427 63.200 0.105 0.000 1.078 84 S HN 0.630 nan 8.310 nan 0.000 0.477 85 K N 3.150 123.525 120.400 -0.041 0.000 2.057 85 K HA -0.016 4.309 4.320 0.008 0.000 0.206 85 K C 1.384 177.905 176.600 -0.131 0.000 1.050 85 K CA 0.966 57.015 56.287 -0.397 0.000 0.935 85 K CB -0.115 32.021 32.500 -0.606 0.000 0.715 85 K HN 0.442 nan 8.250 nan 0.000 0.439 86 K N 1.020 121.394 120.400 -0.043 0.000 2.026 86 K HA -0.154 4.170 4.320 0.008 0.000 0.208 86 K C 2.152 178.846 176.600 0.157 0.000 1.048 86 K CA 0.904 57.215 56.287 0.040 0.000 0.929 86 K CB -0.573 31.924 32.500 -0.006 0.000 0.713 86 K HN 0.166 nan 8.250 nan 0.000 0.439 87 L N 0.430 121.742 121.223 0.148 0.000 2.056 87 L HA -0.177 4.168 4.340 0.008 0.000 0.207 87 L C 2.377 179.487 176.870 0.399 0.000 1.078 87 L CA 1.548 56.510 54.840 0.204 0.000 0.749 87 L CB -0.762 41.413 42.059 0.193 0.000 0.901 87 L HN 0.186 nan 8.230 nan 0.000 0.433 88 Y N -1.419 119.047 120.300 0.276 0.000 2.128 88 Y HA -0.351 4.202 4.550 0.006 0.000 0.284 88 Y C 2.421 178.510 175.900 0.314 0.000 1.154 88 Y CA 2.173 60.472 58.100 0.330 0.000 1.149 88 Y CB -0.695 37.987 38.460 0.369 0.000 0.976 88 Y HN 0.302 nan 8.280 nan 0.000 0.505 89 Y N -0.758 119.790 120.300 0.413 0.000 2.263 89 Y HA -0.232 4.320 4.550 0.004 0.000 0.292 89 Y C 2.442 178.421 175.900 0.132 0.000 1.130 89 Y CA 1.676 59.931 58.100 0.258 0.000 1.179 89 Y CB -1.038 37.516 38.460 0.157 0.000 0.998 89 Y HN 0.357 nan 8.280 nan 0.000 0.532 90 Y N -0.871 119.495 120.300 0.110 0.000 2.151 90 Y HA -0.326 4.229 4.550 0.009 0.000 0.284 90 Y C 1.727 177.548 175.900 -0.132 0.000 1.166 90 Y CA 1.997 60.057 58.100 -0.067 0.000 1.163 90 Y CB -0.790 37.557 38.460 -0.189 0.000 0.974 90 Y HN 0.080 nan 8.280 nan 0.000 0.511 91 F N -0.493 119.455 119.950 -0.003 0.000 2.416 91 F HA 0.073 4.604 4.527 0.007 0.000 0.296 91 F C 2.491 178.161 175.800 -0.217 0.000 1.099 91 F CA 0.795 58.732 58.000 -0.105 0.000 1.427 91 F CB -1.011 37.981 39.000 -0.013 0.000 1.079 91 F HN 0.144 nan 8.300 nan 0.000 0.536 92 A N -0.190 122.565 122.820 -0.109 0.000 1.902 92 A HA -0.182 4.143 4.320 0.008 0.000 0.217 92 A C 1.631 179.053 177.584 -0.270 0.000 1.181 92 A CA 1.192 53.073 52.037 -0.259 0.000 0.623 92 A CB -0.931 17.845 19.000 -0.374 0.000 0.818 92 A HN 0.419 nan 8.150 nan 0.000 0.443 96 E N 0.577 120.692 120.200 -0.142 0.000 2.042 96 E HA 0.063 4.418 4.350 0.008 0.000 0.189 96 E C 0.498 177.029 176.600 -0.116 0.000 0.974 96 E CA 0.929 57.254 56.400 -0.125 0.000 0.806 96 E CB 0.150 29.782 29.700 -0.114 0.000 0.769 96 E HN 0.324 nan 8.360 nan 0.000 0.451 97 R N 1.137 121.584 120.500 -0.088 0.000 3.351 97 R HA 0.217 4.561 4.340 0.008 0.000 0.296 97 R C 1.569 177.836 176.300 -0.054 0.000 1.427 97 R CA -0.151 55.921 56.100 -0.047 0.000 1.257 97 R CB -0.086 30.213 30.300 -0.001 0.000 1.378 97 R HN 0.235 nan 8.270 nan 0.000 0.610 98 I N 0.320 120.731 120.570 -0.265 0.000 2.361 98 I HA -0.289 3.886 4.170 0.008 0.000 0.251 98 I C 1.751 177.655 176.117 -0.356 0.000 1.133 98 I CA 1.442 62.298 61.300 -0.741 0.000 1.413 98 I CB 0.119 37.587 38.000 -0.887 0.000 1.073 98 I HN 0.311 nan 8.210 nan 0.000 0.424 99 R N 0.454 120.883 120.500 -0.118 0.000 2.152 99 R HA -0.096 4.248 4.340 0.008 0.000 0.232 99 R C 1.867 178.270 176.300 0.172 0.000 1.117 99 R CA 1.207 57.349 56.100 0.070 0.000 0.981 99 R CB -0.234 30.067 30.300 0.002 0.000 0.870 99 R HN 0.437 nan 8.270 nan 0.000 0.451 100 L N 0.291 121.597 121.223 0.139 0.000 2.627 100 L HA 0.112 4.457 4.340 0.008 0.000 0.233 100 L C 0.017 177.024 176.870 0.228 0.000 1.144 100 L CA -0.501 54.428 54.840 0.148 0.000 0.892 100 L CB -0.321 41.796 42.059 0.096 0.000 1.039 100 L HN -0.073 nan 8.230 nan 0.000 0.442 101 F N 2.821 122.770 119.950 -0.002 0.000 2.608 101 F HA -0.029 4.503 4.527 0.008 0.000 0.380 101 F C 1.222 176.887 175.800 -0.225 0.000 1.083 101 F CA -0.829 57.093 58.000 -0.130 0.000 1.266 101 F CB -0.144 38.715 39.000 -0.233 0.000 1.076 101 F HN 0.279 nan 8.300 nan 0.000 0.574 105 E N 0.998 121.069 120.200 -0.215 0.000 2.112 105 E HA -0.088 4.267 4.350 0.008 0.000 0.190 105 E C 1.469 177.998 176.600 -0.119 0.000 0.979 105 E CA 0.934 57.145 56.400 -0.315 0.000 0.814 105 E CB 0.205 29.457 29.700 -0.746 0.000 0.762 105 E HN 0.275 nan 8.360 nan 0.000 0.460 106 Q N 0.498 120.174 119.800 -0.207 0.000 2.084 106 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 106 Q C 2.200 178.291 176.000 0.152 0.000 0.978 106 Q CA 1.167 56.817 55.803 -0.254 0.000 0.844 106 Q CB -0.086 28.098 28.738 -0.923 0.000 0.898 106 Q HN 0.304 nan 8.270 nan 0.000 0.426 107 I N 0.553 121.149 120.570 0.044 0.000 2.252 107 I HA -0.269 3.906 4.170 0.008 0.000 0.245 107 I C 2.404 178.619 176.117 0.163 0.000 1.102 107 I CA 0.902 62.255 61.300 0.088 0.000 1.385 107 I CB -0.360 37.630 38.000 -0.017 0.000 1.064 107 I HN 0.177 nan 8.210 nan 0.000 0.414 108 A N 0.703 123.620 122.820 0.162 0.000 1.877 108 A HA -0.274 4.051 4.320 0.008 0.000 0.216 108 A C 2.242 180.077 177.584 0.419 0.000 1.186 108 A CA 1.572 53.757 52.037 0.247 0.000 0.620 108 A CB -1.044 18.071 19.000 0.192 0.000 0.822 108 A HN 0.427 nan 8.150 nan 0.000 0.443 109 F N 0.901 121.048 119.950 0.328 0.000 2.065 109 F HA -0.210 4.323 4.527 0.009 0.000 0.298 109 F C 2.008 178.031 175.800 0.371 0.000 1.112 109 F CA 1.832 60.085 58.000 0.421 0.000 1.212 109 F CB -0.434 38.969 39.000 0.671 0.000 0.975 109 F HN 0.199 nan 8.300 nan 0.000 0.476 110 I N 0.089 120.861 120.570 0.337 0.000 2.361 110 I HA -0.315 3.859 4.170 0.008 0.000 0.251 110 I C 2.522 178.789 176.117 0.251 0.000 1.133 110 I CA 1.585 63.031 61.300 0.244 0.000 1.413 110 I CB -0.622 37.610 38.000 0.387 0.000 1.073 110 I HN 0.163 nan 8.210 nan 0.000 0.424 111 K N 1.267 121.827 120.400 0.267 0.000 2.097 111 K HA -0.124 4.201 4.320 0.008 0.000 0.205 111 K C 2.123 178.970 176.600 0.412 0.000 1.050 111 K CA 1.489 57.963 56.287 0.313 0.000 0.938 111 K CB -0.256 32.391 32.500 0.245 0.000 0.718 111 K HN 0.367 nan 8.250 nan 0.000 0.442 112 G N 0.994 109.983 108.800 0.314 0.000 2.421 112 G HA2 -0.170 3.795 3.960 0.008 0.000 0.217 112 G HA3 -0.170 3.795 3.960 0.008 0.000 0.217 112 G C 1.335 176.199 174.900 -0.061 0.000 1.143 112 G CA 0.168 45.243 45.100 -0.042 0.000 0.784 112 G HN 0.152 nan 8.290 nan 0.000 0.541 113 L N -0.615 120.549 121.223 -0.099 0.000 2.046 113 L HA 0.052 4.397 4.340 0.008 0.000 0.208 113 L C 2.410 179.314 176.870 0.056 0.000 1.077 113 L CA 1.280 56.051 54.840 -0.114 0.000 0.747 113 L CB -0.836 41.099 42.059 -0.208 0.000 0.896 113 L HN 0.377 nan 8.230 nan 0.000 0.432 114 Y N -1.589 118.765 120.300 0.090 0.000 2.337 114 Y HA -0.100 4.455 4.550 0.008 0.000 0.293 114 Y C 2.353 178.342 175.900 0.148 0.000 1.123 114 Y CA 1.042 59.231 58.100 0.149 0.000 1.201 114 Y CB 0.085 38.715 38.460 0.283 0.000 1.011 114 Y HN -0.088 nan 8.280 nan 0.000 0.545 115 V N 0.026 120.116 119.914 0.292 0.000 2.515 115 V HA -0.285 3.839 4.120 0.008 0.000 0.250 115 V C 2.511 178.653 176.094 0.080 0.000 1.058 115 V CA 1.534 63.972 62.300 0.229 0.000 1.064 115 V CB -1.192 30.826 31.823 0.325 0.000 0.675 115 V HN 0.540 nan 8.190 nan 0.000 0.461 116 A N -0.705 122.128 122.820 0.021 0.000 1.858 116 A HA -0.215 4.110 4.320 0.008 0.000 0.216 116 A C 2.051 179.613 177.584 -0.037 0.000 1.190 116 A CA 2.095 54.118 52.037 -0.023 0.000 0.617 116 A CB -0.229 18.738 19.000 -0.056 0.000 0.827 116 A HN 0.578 nan 8.150 nan 0.000 0.443 117 E N -1.759 118.403 120.200 -0.063 0.000 2.759 117 E HA 0.254 4.609 4.350 0.008 0.000 0.220 117 E C 0.528 177.053 176.600 -0.124 0.000 0.974 117 E CA -0.010 56.354 56.400 -0.060 0.000 1.148 117 E CB 0.857 30.554 29.700 -0.005 0.000 1.059 117 E HN 0.520 nan 8.360 nan 0.000 0.493 118 G N 0.443 108.996 108.800 -0.411 0.000 2.507 118 G HA2 0.050 4.015 3.960 0.008 0.000 0.271 118 G HA3 0.050 4.015 3.960 0.008 0.000 0.271 118 G C -0.415 174.181 174.900 -0.507 0.000 1.189 118 G CA -0.423 44.067 45.100 -1.017 0.000 0.859 118 G HN -0.001 nan 8.290 nan 0.000 0.542 119 D N 0.143 120.380 120.400 -0.272 0.000 2.342 119 D HA 0.134 4.778 4.640 0.008 0.000 0.260 119 D C 1.164 177.618 176.300 0.258 0.000 1.278 119 D CA -0.354 53.702 54.000 0.093 0.000 0.910 119 D CB 1.010 41.910 40.800 0.166 0.000 1.079 119 D HN 0.053 nan 8.370 nan 0.000 0.496 120 K N 1.541 122.047 120.400 0.177 0.000 2.360 120 K HA -0.036 4.289 4.320 0.008 0.000 0.201 120 K C 1.709 178.405 176.600 0.160 0.000 1.046 120 K CA 0.640 57.044 56.287 0.195 0.000 0.945 120 K CB -0.120 32.453 32.500 0.122 0.000 0.750 120 K HN 0.317 nan 8.250 nan 0.000 0.464 121 T N 0.042 114.680 114.554 0.139 0.000 3.014 121 T HA 0.132 4.487 4.350 0.008 0.000 0.263 121 T C 0.538 175.309 174.700 0.119 0.000 1.078 121 T CA 0.349 62.513 62.100 0.107 0.000 1.135 121 T CB 0.020 68.939 68.868 0.085 0.000 0.895 121 T HN 0.194 nan 8.240 nan 0.000 0.480 122 L N 0.101 121.426 121.223 0.171 0.000 4.560 122 L HA -0.284 4.060 4.340 0.008 0.000 0.415 122 L C 1.623 178.559 176.870 0.109 0.000 1.123 122 L CA 1.184 56.121 54.840 0.162 0.000 0.991 122 L CB -1.637 40.492 42.059 0.116 0.000 2.127 122 L HN 0.407 nan 8.230 nan 0.000 0.765 123 K N 0.232 120.692 120.400 0.100 0.000 2.167 123 K HA -0.013 4.312 4.320 0.008 0.000 0.203 123 K C 0.880 177.521 176.600 0.068 0.000 1.052 123 K CA 0.611 56.940 56.287 0.071 0.000 0.956 123 K CB 0.357 32.895 32.500 0.063 0.000 0.735 123 K HN 0.147 nan 8.250 nan 0.000 0.451 124 R N 0.992 121.548 120.500 0.095 0.000 2.534 124 R HA 0.386 4.731 4.340 0.008 0.000 0.301 124 R C -1.075 175.304 176.300 0.132 0.000 0.961 124 R CA -0.683 55.465 56.100 0.081 0.000 0.871 124 R CB 1.571 31.921 30.300 0.082 0.000 1.170 124 R HN 0.128 nan 8.270 nan 0.000 0.446 125 L N 4.878 126.142 121.223 0.068 0.000 2.445 125 L HA 0.493 4.838 4.340 0.008 0.000 0.252 125 L C 0.244 177.116 176.870 0.003 0.000 1.105 125 L CA -0.504 54.402 54.840 0.109 0.000 0.943 125 L CB 0.350 42.329 42.059 -0.133 0.000 1.277 125 L HN 0.371 nan 8.230 nan 0.000 0.465 126 R N 2.392 122.888 120.500 -0.006 0.000 2.795 126 R HA 0.833 5.178 4.340 0.008 0.000 0.275 126 R C -1.389 174.725 176.300 -0.309 0.000 0.981 126 R CA -0.829 55.099 56.100 -0.286 0.000 0.917 126 R CB 2.462 32.402 30.300 -0.601 0.000 1.202 126 R HN 0.251 nan 8.270 nan 0.000 0.469 127 I N 1.594 121.939 120.570 -0.375 0.000 2.533 127 I HA 0.439 4.614 4.170 0.008 0.000 0.290 127 I C -1.355 174.643 176.117 -0.199 0.000 1.056 127 I CA -0.701 60.510 61.300 -0.149 0.000 1.057 127 I CB 1.700 39.687 38.000 -0.022 0.000 1.240 127 I HN 0.547 nan 8.210 nan 0.000 0.423 128 W N 5.397 126.673 121.300 -0.040 0.000 2.689 128 W HA 0.677 5.341 4.660 0.007 0.000 0.340 128 W C -0.383 176.132 176.519 -0.006 0.000 1.060 128 W CA -0.920 56.413 57.345 -0.020 0.000 1.218 128 W CB 0.674 30.116 29.460 -0.030 0.000 1.410 128 W HN 0.268 nan 8.180 nan 0.000 0.528 129 N N 0.925 119.783 118.700 0.263 0.000 2.710 129 N HA 0.072 4.817 4.740 0.008 0.000 0.257 129 N C 0.233 175.888 175.510 0.241 0.000 1.140 129 N CA -0.463 52.693 53.050 0.176 0.000 0.953 129 N CB 1.924 40.468 38.487 0.094 0.000 1.664 129 N HN 0.535 nan 8.380 nan 0.000 0.497 130 K N 0.367 120.882 120.400 0.191 0.000 2.486 130 K HA 0.014 4.339 4.320 0.008 0.000 0.194 130 K C 0.288 177.035 176.600 0.245 0.000 1.033 130 K CA 0.241 56.681 56.287 0.256 0.000 1.004 130 K CB -0.061 32.520 32.500 0.134 0.000 0.798 130 K HN 0.237 nan 8.250 nan 0.000 0.495 131 N N 2.523 121.269 118.700 0.077 0.000 2.678 131 N HA 0.041 4.786 4.740 0.008 0.000 0.231 131 N C 0.542 175.901 175.510 -0.251 0.000 1.038 131 N CA -0.005 53.008 53.050 -0.061 0.000 0.932 131 N CB 1.069 39.527 38.487 -0.048 0.000 1.176 131 N HN 0.026 nan 8.380 nan 0.000 0.511 132 K N 2.524 122.567 120.400 -0.596 0.000 2.044 132 K HA -0.163 4.162 4.320 0.008 0.000 0.210 132 K C 1.520 177.876 176.600 -0.406 0.000 1.049 132 K CA 1.615 57.410 56.287 -0.821 0.000 0.927 132 K CB -0.014 31.765 32.500 -1.201 0.000 0.713 132 K HN 0.512 nan 8.250 nan 0.000 0.443 133 A N 1.046 123.689 122.820 -0.295 0.000 2.032 133 A HA -0.177 4.147 4.320 0.008 0.000 0.221 133 A C 2.015 179.465 177.584 -0.222 0.000 1.165 133 A CA 1.624 53.531 52.037 -0.218 0.000 0.645 133 A CB -0.526 18.373 19.000 -0.167 0.000 0.807 133 A HN 0.455 nan 8.150 nan 0.000 0.453 134 L N -0.912 120.186 121.223 -0.208 0.000 2.131 134 L HA 0.071 4.416 4.340 0.008 0.000 0.206 134 L C 2.141 178.892 176.870 -0.200 0.000 1.087 134 L CA 1.342 56.062 54.840 -0.200 0.000 0.767 134 L CB -0.318 41.672 42.059 -0.113 0.000 0.917 134 L HN 0.336 nan 8.230 nan 0.000 0.441 135 L N -0.318 120.801 121.223 -0.172 0.000 2.083 135 L HA -0.161 4.184 4.340 0.008 0.000 0.209 135 L C 2.563 179.329 176.870 -0.172 0.000 1.083 135 L CA 1.333 56.088 54.840 -0.141 0.000 0.752 135 L CB -0.637 41.342 42.059 -0.133 0.000 0.899 135 L HN 0.385 nan 8.230 nan 0.000 0.433 136 E N 0.143 120.221 120.200 -0.203 0.000 2.150 136 E HA -0.233 4.122 4.350 0.008 0.000 0.193 136 E C 2.146 178.599 176.600 -0.245 0.000 0.985 136 E CA 1.393 57.682 56.400 -0.185 0.000 0.814 136 E CB -0.129 29.469 29.700 -0.171 0.000 0.752 136 E HN 0.593 nan 8.360 nan 0.000 0.466 137 I N -0.276 120.074 120.570 -0.368 0.000 2.761 137 I HA -0.141 4.033 4.170 0.008 0.000 0.261 137 I C 1.961 177.496 176.117 -0.971 0.000 1.198 137 I CA 0.569 61.503 61.300 -0.609 0.000 1.482 137 I CB 0.293 37.890 38.000 -0.672 0.000 1.100 137 I HN -0.178 nan 8.210 nan 0.000 0.445 138 V N 0.213 119.769 119.914 -0.596 0.000 2.407 138 V HA -0.187 3.938 4.120 0.008 0.000 0.245 138 V C 2.646 178.705 176.094 -0.059 0.000 1.041 138 V CA 1.878 63.996 62.300 -0.303 0.000 1.040 138 V CB -0.389 31.400 31.823 -0.057 0.000 0.671 138 V HN 0.589 nan 8.190 nan 0.000 0.455 139 S N -0.429 115.220 115.700 -0.086 0.000 2.383 139 S HA -0.237 4.238 4.470 0.008 0.000 0.229 139 S C 2.189 176.808 174.600 0.032 0.000 1.030 139 S CA 1.671 59.863 58.200 -0.013 0.000 1.002 139 S CB -0.281 62.894 63.200 -0.042 0.000 0.829 139 S HN 0.501 nan 8.310 nan 0.000 0.467 140 R N -1.099 119.394 120.500 -0.012 0.000 2.148 140 R HA -0.020 4.325 4.340 0.008 0.000 0.223 140 R C 1.829 178.290 176.300 0.268 0.000 1.088 140 R CA 1.211 57.359 56.100 0.080 0.000 0.985 140 R CB -0.160 30.160 30.300 0.033 0.000 0.880 140 R HN 0.491 nan 8.270 nan 0.000 0.451 141 W N 0.165 121.506 121.300 0.068 0.000 2.388 141 W HA -0.093 4.572 4.660 0.007 0.000 0.294 141 W C 1.692 178.267 176.519 0.093 0.000 1.212 141 W CA 0.255 57.654 57.345 0.090 0.000 1.271 141 W CB -0.703 28.835 29.460 0.131 0.000 1.126 141 W HN 0.084 nan 8.180 nan 0.000 0.535 142 L N 0.351 121.770 121.223 0.327 0.000 2.056 142 L HA -0.156 4.189 4.340 0.008 0.000 0.207 142 L C 1.766 178.736 176.870 0.167 0.000 1.078 142 L CA 1.683 56.665 54.840 0.236 0.000 0.749 142 L CB -1.775 40.402 42.059 0.196 0.000 0.901 142 L HN 0.047 nan 8.230 nan 0.000 0.433 143 N N -0.487 118.297 118.700 0.140 0.000 2.166 143 N HA -0.233 4.511 4.740 0.008 0.000 0.186 143 N C 1.576 177.147 175.510 0.101 0.000 1.019 143 N CA 1.130 54.241 53.050 0.101 0.000 0.856 143 N CB -0.118 38.417 38.487 0.081 0.000 0.993 143 N HN 0.326 nan 8.380 nan 0.000 0.426 144 N N 0.670 119.447 118.700 0.127 0.000 2.289 144 N HA -0.031 4.714 4.740 0.008 0.000 0.184 144 N C 0.797 176.354 175.510 0.078 0.000 1.016 144 N CA 0.756 53.868 53.050 0.103 0.000 0.872 144 N CB 0.076 38.638 38.487 0.125 0.000 0.973 144 N HN 0.214 nan 8.380 nan 0.000 0.433 145 L N -1.354 119.923 121.223 0.090 0.000 2.628 145 L HA 0.357 4.702 4.340 0.008 0.000 0.229 145 L C 1.116 178.027 176.870 0.069 0.000 1.137 145 L CA 0.217 55.095 54.840 0.064 0.000 0.909 145 L CB -0.144 41.954 42.059 0.064 0.000 1.137 145 L HN 0.221 nan 8.230 nan 0.000 0.470 146 G N 0.436 109.281 108.800 0.075 0.000 2.143 146 G HA2 -0.236 3.728 3.960 0.008 0.000 0.248 146 G HA3 -0.236 3.728 3.960 0.008 0.000 0.248 146 G C 0.055 175.003 174.900 0.081 0.000 0.991 146 G CA 0.057 45.198 45.100 0.069 0.000 0.689 146 G HN 0.136 nan 8.290 nan 0.000 0.522 147 V N 0.407 120.382 119.914 0.102 0.000 2.370 147 V HA 0.550 4.675 4.120 0.008 0.000 0.279 147 V C 0.906 177.050 176.094 0.083 0.000 1.029 147 V CA -0.870 61.498 62.300 0.114 0.000 0.870 147 V CB 1.392 33.326 31.823 0.186 0.000 0.984 147 V HN 0.372 nan 8.190 nan 0.000 0.451 148 R N 4.775 125.309 120.500 0.056 0.000 2.438 148 R HA 0.412 4.757 4.340 0.008 0.000 0.287 148 R C 0.211 176.521 176.300 0.017 0.000 1.077 148 R CA 0.083 56.204 56.100 0.035 0.000 1.034 148 R CB 0.517 30.831 30.300 0.024 0.000 0.993 148 R HN 1.002 nan 8.270 nan 0.000 0.459 149 N N -0.005 118.701 118.700 0.011 0.000 2.591 149 N HA 0.299 5.044 4.740 0.008 0.000 0.263 149 N C -1.655 173.852 175.510 -0.005 0.000 1.308 149 N CA -0.761 52.284 53.050 -0.009 0.000 0.837 149 N CB 2.371 40.853 38.487 -0.008 0.000 1.548 149 N HN 0.516 nan 8.380 nan 0.000 0.493 150 T N -1.209 113.339 114.554 -0.010 0.000 2.900 150 T HA 0.692 5.047 4.350 0.008 0.000 0.295 150 T C -0.570 174.153 174.700 0.038 0.000 1.044 150 T CA -0.675 61.432 62.100 0.012 0.000 0.995 150 T CB 1.130 70.002 68.868 0.007 0.000 1.072 150 T HN 0.492 nan 8.240 nan 0.000 0.473 151 I N 3.857 124.465 120.570 0.063 0.000 2.569 151 I HA 0.586 4.761 4.170 0.008 0.000 0.296 151 I C -0.618 175.616 176.117 0.196 0.000 1.028 151 I CA -0.908 60.441 61.300 0.081 0.000 1.082 151 I CB 1.931 39.945 38.000 0.023 0.000 1.264 151 I HN 0.924 nan 8.210 nan 0.000 0.429 152 H N 5.387 124.490 119.070 0.055 0.000 3.151 152 H HA 0.175 4.736 4.556 0.008 0.000 0.333 152 H C -1.816 173.569 175.328 0.093 0.000 1.093 152 H CA -1.020 55.077 56.048 0.081 0.000 1.342 152 H CB 0.853 30.638 29.762 0.037 0.000 1.983 152 H HN 0.392 nan 8.280 nan 0.000 0.503 153 L N 3.327 124.562 121.223 0.020 0.000 2.700 153 L HA -0.074 4.271 4.340 0.008 0.000 0.276 153 L C 1.115 177.872 176.870 -0.188 0.000 1.200 153 L CA 1.052 55.753 54.840 -0.233 0.000 0.951 153 L CB -0.313 41.553 42.059 -0.322 0.000 1.226 153 L HN 0.875 nan 8.230 nan 0.000 0.489 154 D N 2.118 122.372 120.400 -0.243 0.000 2.232 154 D HA -0.061 4.584 4.640 0.008 0.000 0.220 154 D C 0.037 176.345 176.300 0.012 0.000 0.982 154 D CA 0.704 54.642 54.000 -0.103 0.000 0.892 154 D CB 0.431 41.230 40.800 -0.002 0.000 1.040 154 D HN 0.562 nan 8.370 nan 0.000 0.463 155 D N -0.173 120.210 120.400 -0.028 0.000 2.412 155 D HA 0.056 4.700 4.640 0.008 0.000 0.224 155 D C 0.853 177.083 176.300 -0.117 0.000 1.093 155 D CA -0.193 53.791 54.000 -0.027 0.000 0.850 155 D CB 0.413 41.225 40.800 0.020 0.000 1.046 155 D HN 0.236 nan 8.370 nan 0.000 0.507 156 H N 2.988 121.962 119.070 -0.161 0.000 2.436 156 H HA -0.033 4.528 4.556 0.008 0.000 0.294 156 H C 1.839 177.054 175.328 -0.188 0.000 1.048 156 H CA 0.777 56.724 56.048 -0.168 0.000 1.353 156 H CB 0.766 30.457 29.762 -0.117 0.000 1.414 156 H HN 0.415 nan 8.280 nan 0.000 0.536 157 R N 0.368 120.761 120.500 -0.177 0.000 2.070 157 R HA -0.132 4.213 4.340 0.008 0.000 0.233 157 R C 1.321 177.450 176.300 -0.285 0.000 1.137 157 R CA 1.570 57.483 56.100 -0.311 0.000 0.945 157 R CB -0.041 29.904 30.300 -0.592 0.000 0.845 157 R HN 0.399 nan 8.270 nan 0.000 0.430 158 H N -1.072 117.972 119.070 -0.043 0.000 2.526 158 H HA 0.214 4.774 4.556 0.007 0.000 0.274 158 H C 0.670 175.944 175.328 -0.091 0.000 0.999 158 H CA 0.567 56.584 56.048 -0.053 0.000 1.157 158 H CB 0.372 30.110 29.762 -0.040 0.000 1.407 158 H HN 0.563 nan 8.280 nan 0.000 0.568 159 G N 1.565 110.292 108.800 -0.121 0.000 2.371 159 G HA2 -0.255 3.709 3.960 0.008 0.000 0.299 159 G HA3 -0.255 3.709 3.960 0.008 0.000 0.299 159 G C -0.118 174.617 174.900 -0.276 0.000 1.014 159 G CA 0.389 45.319 45.100 -0.284 0.000 1.097 159 G HN 0.261 nan 8.290 nan 0.000 0.512 160 V N 1.426 121.212 119.914 -0.214 0.000 2.333 160 V HA 0.495 4.620 4.120 0.008 0.000 0.274 160 V C 0.244 176.265 176.094 -0.123 0.000 1.028 160 V CA -1.046 61.228 62.300 -0.044 0.000 0.851 160 V CB 0.448 32.314 31.823 0.072 0.000 1.000 160 V HN 0.326 nan 8.190 nan 0.000 0.456 161 Y N 3.527 123.823 120.300 -0.005 0.000 2.316 161 Y HA 0.630 5.185 4.550 0.008 0.000 0.324 161 Y C 0.328 176.186 175.900 -0.071 0.000 1.267 161 Y CA -0.797 57.260 58.100 -0.071 0.000 1.311 161 Y CB 1.308 39.723 38.460 -0.075 0.000 1.267 161 Y HN 0.379 nan 8.280 nan 0.000 0.516 162 V N 4.077 123.946 119.914 -0.076 0.000 2.735 162 V HA 0.525 4.649 4.120 0.008 0.000 0.310 162 V C -1.634 174.335 176.094 -0.209 0.000 1.061 162 V CA -0.959 61.187 62.300 -0.257 0.000 0.913 162 V CB 1.883 33.386 31.823 -0.534 0.000 1.005 162 V HN 0.591 nan 8.190 nan 0.000 0.428 163 L N 5.984 127.068 121.223 -0.230 0.000 2.298 163 L HA 0.641 4.985 4.340 0.008 0.000 0.284 163 L C -0.542 176.217 176.870 -0.185 0.000 1.013 163 L CA -0.034 54.721 54.840 -0.141 0.000 0.824 163 L CB 0.731 42.731 42.059 -0.099 0.000 1.221 163 L HN 0.780 nan 8.230 nan 0.000 0.418 164 N N 5.600 124.232 118.700 -0.113 0.000 2.400 164 N HA 0.497 5.242 4.740 0.008 0.000 0.288 164 N C -0.584 174.863 175.510 -0.105 0.000 1.024 164 N CA -0.525 52.454 53.050 -0.118 0.000 0.894 164 N CB 1.877 40.326 38.487 -0.064 0.000 1.173 164 N HN 0.464 nan 8.380 nan 0.000 0.487 165 I N 1.673 122.156 120.570 -0.145 0.000 2.325 165 I HA 0.114 4.288 4.170 0.008 0.000 0.291 165 I C 0.894 176.958 176.117 -0.088 0.000 1.019 165 I CA -0.324 60.884 61.300 -0.154 0.000 1.302 165 I CB 0.876 38.681 38.000 -0.325 0.000 1.401 165 I HN 0.592 nan 8.210 nan 0.000 0.485 166 S N 6.540 122.212 115.700 -0.047 0.000 2.558 166 S HA 0.067 4.542 4.470 0.008 0.000 0.287 166 S C 1.126 175.714 174.600 -0.019 0.000 1.321 166 S CA -0.193 57.991 58.200 -0.026 0.000 1.048 166 S CB 0.678 63.873 63.200 -0.008 0.000 0.844 166 S HN 0.519 nan 8.310 nan 0.000 0.512 167 L N 2.305 123.520 121.223 -0.013 0.000 2.156 167 L HA 0.052 4.396 4.340 0.008 0.000 0.208 167 L C 2.307 179.182 176.870 0.007 0.000 1.095 167 L CA 0.601 55.439 54.840 -0.003 0.000 0.770 167 L CB -0.404 41.654 42.059 -0.002 0.000 0.914 167 L HN 0.547 nan 8.230 nan 0.000 0.439 168 R N 0.150 120.655 120.500 0.007 0.000 2.343 168 R HA -0.003 4.342 4.340 0.008 0.000 0.202 168 R C -0.154 176.159 176.300 0.022 0.000 1.023 168 R CA 0.478 56.585 56.100 0.012 0.000 1.084 168 R CB -0.683 29.622 30.300 0.009 0.000 0.956 168 R HN 0.257 nan 8.270 nan 0.000 0.478 169 D N -1.195 119.222 120.400 0.029 0.000 2.692 169 D HA 0.079 4.724 4.640 0.008 0.000 0.290 169 D C 1.273 177.619 176.300 0.077 0.000 1.455 169 D CA -0.126 53.905 54.000 0.052 0.000 0.796 169 D CB 0.432 41.266 40.800 0.056 0.000 1.131 169 D HN 0.023 nan 8.370 nan 0.000 0.467 170 R N 0.813 121.349 120.500 0.059 0.000 2.070 170 R HA -0.114 4.231 4.340 0.008 0.000 0.233 170 R C 1.520 177.885 176.300 0.108 0.000 1.137 170 R CA 1.180 57.327 56.100 0.078 0.000 0.945 170 R CB -0.019 30.310 30.300 0.048 0.000 0.845 170 R HN 0.003 nan 8.270 nan 0.000 0.430 171 I N 1.541 122.152 120.570 0.070 0.000 2.226 171 I HA -0.227 3.948 4.170 0.008 0.000 0.245 171 I C 2.302 178.476 176.117 0.096 0.000 1.100 171 I CA 1.416 62.750 61.300 0.057 0.000 1.374 171 I CB -1.163 36.842 38.000 0.009 0.000 1.057 171 I HN 0.213 nan 8.210 nan 0.000 0.413 172 K N 0.352 120.817 120.400 0.108 0.000 2.074 172 K HA -0.238 4.087 4.320 0.008 0.000 0.209 172 K C 2.173 178.863 176.600 0.149 0.000 1.048 172 K CA 1.632 58.006 56.287 0.145 0.000 0.926 172 K CB -0.355 32.218 32.500 0.121 0.000 0.713 172 K HN 0.166 nan 8.250 nan 0.000 0.444 173 F N 0.547 120.506 119.950 0.016 0.000 2.084 173 F HA -0.185 4.346 4.527 0.007 0.000 0.296 173 F C 1.961 177.737 175.800 -0.039 0.000 1.111 173 F CA 1.561 59.546 58.000 -0.026 0.000 1.224 173 F CB -0.678 38.276 39.000 -0.077 0.000 0.991 173 F HN -0.071 nan 8.300 nan 0.000 0.471 174 V N -0.643 119.203 119.914 -0.113 0.000 2.407 174 V HA -0.285 3.840 4.120 0.008 0.000 0.248 174 V C 2.437 178.443 176.094 -0.146 0.000 1.055 174 V CA 2.578 64.758 62.300 -0.200 0.000 1.049 174 V CB -1.353 30.454 31.823 -0.027 0.000 0.662 174 V HN 0.581 nan 8.190 nan 0.000 0.455 175 H N 0.996 119.984 119.070 -0.137 0.000 2.387 175 H HA -0.070 4.491 4.556 0.008 0.000 0.299 175 H C 2.208 177.459 175.328 -0.130 0.000 1.090 175 H CA 2.581 58.566 56.048 -0.104 0.000 1.332 175 H CB -0.602 29.127 29.762 -0.055 0.000 1.386 175 H HN 0.488 nan 8.280 nan 0.000 0.516 176 T N 0.428 114.824 114.554 -0.264 0.000 2.937 176 T HA -0.001 4.354 4.350 0.008 0.000 0.260 176 T C 1.761 176.278 174.700 -0.305 0.000 1.051 176 T CA 1.156 63.072 62.100 -0.308 0.000 1.141 176 T CB -0.141 68.629 68.868 -0.163 0.000 0.879 176 T HN 0.547 nan 8.240 nan 0.000 0.459 177 I N -1.173 119.146 120.570 -0.419 0.000 3.564 177 I HA 0.289 4.464 4.170 0.008 0.000 0.294 177 I C 0.879 176.841 176.117 -0.259 0.000 1.289 177 I CA 1.029 62.104 61.300 -0.375 0.000 1.325 177 I CB -0.278 37.347 38.000 -0.625 0.000 1.039 177 I HN 0.060 nan 8.210 nan 0.000 0.474 178 L N 0.817 121.897 121.223 -0.240 0.000 3.288 178 L HA 0.688 5.033 4.340 0.008 0.000 0.293 178 L C 0.478 177.255 176.870 -0.155 0.000 1.294 178 L CA 0.203 54.942 54.840 -0.169 0.000 1.006 178 L CB -0.241 41.739 42.059 -0.132 0.000 1.407 178 L HN 0.521 nan 8.230 nan 0.000 0.592 179 S N 0.000 115.590 115.700 -0.184 0.000 2.498 179 S HA 0.000 4.475 4.470 0.008 0.000 0.327 179 S CA 0.000 nan 58.200 nan 0.000 1.107 179 S CB 0.000 nan 63.200 nan 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517