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 2uz0_1_C DATA FIRST_RESID -4 DATA SEQUENCE GAXDPAVXKI EYYSQVLDXE WGVNVLYPDX XXXXXXXXED IPVLYLLHGX DATA SEQUENCE SGNHNSWLKR TNVERLLRGT NLIVVXPNTS NGWYTDTQYG FDYYTALAEE DATA SEQUENCE LPQVLKRFFP NXTSKREKTF IAGLSXGGYG CFKLALTTNR FSHAASFSGA DATA SEQUENCE LSFQNFSPES QNLGSPAYWR GVFGEIRDWT TSPYSLESLA KKSDKKTKLW DATA SEQUENCE AWCGEQDFLY EANNLAVKNL KKLGFDVTYS HSAGTHEWYY WEKQLEVFLT DATA SEQUENCE TLPIDFKL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -4 G C 0.000 174.900 174.900 0.000 0.000 0.946 -4 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 0 P HA 0.348 nan 4.420 nan 0.000 0.271 0 P C -0.627 176.697 177.300 0.039 0.000 1.218 0 P CA -0.300 62.818 63.100 0.031 0.000 0.780 0 P CB 0.497 32.209 31.700 0.020 0.000 0.901 1 A N 2.771 125.627 122.820 0.060 0.000 2.386 1 A HA 0.440 4.764 4.320 0.005 0.000 0.248 1 A C 0.276 177.891 177.584 0.052 0.000 1.082 1 A CA -0.228 51.839 52.037 0.049 0.000 0.789 1 A CB 0.058 19.085 19.000 0.046 0.000 1.025 1 A HN 0.387 nan 8.150 nan 0.000 0.490 5 I N 2.531 123.205 120.570 0.174 0.000 2.354 5 I HA 0.259 4.432 4.170 0.005 0.000 0.292 5 I C -0.233 176.021 176.117 0.228 0.000 0.989 5 I CA -0.667 60.744 61.300 0.186 0.000 1.188 5 I CB 1.657 39.802 38.000 0.241 0.000 1.342 5 I HN 0.444 nan 8.210 nan 0.000 0.457 6 E N 6.951 127.265 120.200 0.190 0.000 2.113 6 E HA 0.434 4.788 4.350 0.005 0.000 0.273 6 E C -1.446 175.332 176.600 0.296 0.000 0.924 6 E CA -0.560 55.945 56.400 0.175 0.000 0.764 6 E CB 1.468 31.232 29.700 0.106 0.000 1.104 6 E HN 0.509 nan 8.360 nan 0.000 0.406 7 Y N 0.486 120.909 120.300 0.206 0.000 2.581 7 Y HA 0.490 5.044 4.550 0.007 0.000 0.345 7 Y C -1.524 174.558 175.900 0.304 0.000 1.036 7 Y CA -1.744 56.518 58.100 0.271 0.000 1.042 7 Y CB 0.865 39.521 38.460 0.327 0.000 1.289 7 Y HN 0.443 nan 8.280 nan 0.000 0.471 8 Y N 1.963 122.390 120.300 0.212 0.000 2.336 8 Y HA 0.459 5.009 4.550 0.001 0.000 0.335 8 Y C 0.064 176.042 175.900 0.130 0.000 1.046 8 Y CA -0.432 57.720 58.100 0.086 0.000 1.198 8 Y CB 1.347 39.867 38.460 0.099 0.000 1.182 8 Y HN 0.757 nan 8.280 nan 0.000 0.502 9 S N 5.493 120.814 115.700 -0.630 0.000 2.409 9 S HA 0.103 4.576 4.470 0.005 0.000 0.308 9 S C 0.939 174.993 174.600 -0.910 0.000 1.080 9 S CA -0.592 57.291 58.200 -0.528 0.000 1.081 9 S CB 0.674 63.587 63.200 -0.479 0.000 1.009 9 S HN 0.961 nan 8.310 nan 0.000 0.502 10 Q N 4.267 123.727 119.800 -0.566 0.000 2.124 10 Q HA -0.079 4.264 4.340 0.005 0.000 0.202 10 Q C 1.662 177.502 176.000 -0.265 0.000 0.977 10 Q CA 2.068 57.678 55.803 -0.322 0.000 0.850 10 Q CB -0.353 28.378 28.738 -0.011 0.000 0.901 10 Q HN 0.702 nan 8.270 nan 0.000 0.429 11 V N 0.182 119.950 119.914 -0.243 0.000 2.332 11 V HA -0.247 3.877 4.120 0.005 0.000 0.248 11 V C 2.006 177.902 176.094 -0.330 0.000 1.055 11 V CA 1.755 63.919 62.300 -0.227 0.000 1.038 11 V CB -0.425 31.292 31.823 -0.177 0.000 0.651 11 V HN 0.406 nan 8.190 nan 0.000 0.450 12 L N -0.641 120.313 121.223 -0.448 0.000 2.558 12 L HA 0.168 4.512 4.340 0.005 0.000 0.225 12 L C 0.896 177.474 176.870 -0.486 0.000 1.128 12 L CA 0.090 54.590 54.840 -0.567 0.000 0.868 12 L CB -0.477 41.138 42.059 -0.741 0.000 1.006 12 L HN 0.438 nan 8.230 nan 0.000 0.454 16 W N 1.568 122.684 121.300 -0.306 0.000 3.060 16 W HA 0.765 5.428 4.660 0.005 0.000 0.346 16 W C -0.770 175.481 176.519 -0.447 0.000 1.194 16 W CA -0.562 56.535 57.345 -0.413 0.000 1.105 16 W CB 2.306 31.404 29.460 -0.604 0.000 1.487 16 W HN 0.635 nan 8.180 nan 0.000 0.592 17 G N 0.243 108.649 108.800 -0.657 0.000 2.659 17 G HA2 0.705 4.668 3.960 0.005 0.000 0.296 17 G HA3 0.705 4.668 3.960 0.005 0.000 0.296 17 G C -2.071 172.636 174.900 -0.321 0.000 1.369 17 G CA -0.308 44.503 45.100 -0.482 0.000 0.937 17 G HN 0.906 nan 8.290 nan 0.000 0.485 18 V N 0.324 120.288 119.914 0.083 0.000 3.087 18 V HA 0.798 4.922 4.120 0.005 0.000 0.306 18 V C -1.161 175.111 176.094 0.296 0.000 1.187 18 V CA -1.503 60.940 62.300 0.238 0.000 0.999 18 V CB 2.408 34.457 31.823 0.376 0.000 1.049 18 V HN 0.612 nan 8.190 nan 0.000 0.431 19 N N 1.547 120.438 118.700 0.319 0.000 2.417 19 N HA 0.846 5.589 4.740 0.005 0.000 0.300 19 N C -1.242 174.375 175.510 0.179 0.000 1.102 19 N CA -0.419 52.775 53.050 0.241 0.000 0.886 19 N CB 2.374 40.990 38.487 0.215 0.000 1.203 19 N HN 0.588 nan 8.380 nan 0.000 0.496 20 V N 1.943 121.940 119.914 0.138 0.000 2.638 20 V HA 0.431 4.555 4.120 0.005 0.000 0.306 20 V C -0.297 175.822 176.094 0.042 0.000 1.052 20 V CA -0.779 61.564 62.300 0.071 0.000 0.885 20 V CB 2.082 33.947 31.823 0.070 0.000 0.999 20 V HN 0.412 nan 8.190 nan 0.000 0.424 21 L N 4.672 125.895 121.223 -0.000 0.000 2.282 21 L HA 0.538 4.882 4.340 0.005 0.000 0.288 21 L C -1.135 175.712 176.870 -0.039 0.000 1.033 21 L CA -0.463 54.377 54.840 0.000 0.000 0.807 21 L CB 1.017 43.071 42.059 -0.008 0.000 1.209 21 L HN 0.618 nan 8.230 nan 0.000 0.423 22 Y N 5.518 125.743 120.300 -0.124 0.000 2.328 22 Y HA 0.416 4.969 4.550 0.005 0.000 0.336 22 Y C -2.149 173.695 175.900 -0.094 0.000 0.960 22 Y CA -2.163 55.839 58.100 -0.164 0.000 1.134 22 Y CB 2.023 40.344 38.460 -0.232 0.000 1.166 22 Y HN 0.372 nan 8.280 nan 0.000 0.464 23 P HA 0.117 nan 4.420 nan 0.000 0.268 23 P C -1.204 176.164 177.300 0.114 0.000 1.205 23 P CA 0.346 63.432 63.100 -0.024 0.000 0.771 23 P CB 1.694 33.326 31.700 -0.113 0.000 0.858 35 D N 1.373 121.781 120.400 0.014 0.000 2.737 35 D HA -0.173 4.470 4.640 0.005 0.000 0.238 35 D C -0.763 175.522 176.300 -0.025 0.000 1.157 35 D CA 0.823 54.821 54.000 -0.004 0.000 0.694 35 D CB -1.228 39.571 40.800 -0.002 0.000 1.021 35 D HN 0.554 nan 8.370 nan 0.000 0.420 36 I N 0.551 121.094 120.570 -0.044 0.000 2.416 36 I HA 0.258 4.432 4.170 0.005 0.000 0.288 36 I C -1.539 174.514 176.117 -0.106 0.000 1.051 36 I CA -1.855 59.392 61.300 -0.089 0.000 1.375 36 I CB 0.721 38.618 38.000 -0.172 0.000 1.407 36 I HN 0.028 nan 8.210 nan 0.000 0.516 37 P HA 0.031 nan 4.420 nan 0.000 0.268 37 P C -0.766 176.456 177.300 -0.131 0.000 1.208 37 P CA -0.065 62.974 63.100 -0.102 0.000 0.777 37 P CB 0.811 32.557 31.700 0.077 0.000 0.875 38 V N 4.003 123.797 119.914 -0.201 0.000 2.709 38 V HA 0.546 4.669 4.120 0.005 0.000 0.308 38 V C -1.316 174.762 176.094 -0.026 0.000 1.062 38 V CA -0.978 61.235 62.300 -0.145 0.000 0.901 38 V CB 1.705 33.434 31.823 -0.157 0.000 1.003 38 V HN 0.301 nan 8.190 nan 0.000 0.425 39 L N 7.587 128.827 121.223 0.029 0.000 2.305 39 L HA 0.615 4.958 4.340 0.005 0.000 0.284 39 L C -1.250 175.624 176.870 0.006 0.000 1.013 39 L CA -0.054 54.887 54.840 0.168 0.000 0.819 39 L CB 1.339 43.488 42.059 0.150 0.000 1.227 39 L HN 0.654 nan 8.230 nan 0.000 0.417 40 Y N 5.536 125.922 120.300 0.143 0.000 2.336 40 Y HA 0.470 5.023 4.550 0.005 0.000 0.335 40 Y C -0.245 175.654 175.900 -0.002 0.000 1.046 40 Y CA -0.222 57.935 58.100 0.094 0.000 1.198 40 Y CB 1.340 39.883 38.460 0.139 0.000 1.182 40 Y HN 0.501 nan 8.280 nan 0.000 0.502 41 L N 5.436 126.700 121.223 0.070 0.000 2.345 41 L HA 0.493 4.836 4.340 0.005 0.000 0.274 41 L C -1.679 175.236 176.870 0.075 0.000 0.999 41 L CA -0.724 54.046 54.840 -0.117 0.000 0.849 41 L CB 0.659 42.479 42.059 -0.400 0.000 1.220 41 L HN 0.460 nan 8.230 nan 0.000 0.422 42 L N 4.828 126.139 121.223 0.147 0.000 2.309 42 L HA 0.461 4.805 4.340 0.005 0.000 0.282 42 L C 0.124 177.329 176.870 0.559 0.000 1.036 42 L CA -0.349 54.652 54.840 0.268 0.000 0.806 42 L CB 1.158 43.134 42.059 -0.137 0.000 1.220 42 L HN 0.731 nan 8.230 nan 0.000 0.429 43 H N 0.254 119.679 119.070 0.592 0.000 2.597 43 H HA 0.730 5.289 4.556 0.005 0.000 0.370 43 H C 0.318 175.810 175.328 0.272 0.000 1.281 43 H CA -0.460 55.867 56.048 0.465 0.000 1.422 43 H CB 0.500 30.484 29.762 0.370 0.000 1.524 43 H HN 0.615 nan 8.280 nan 0.000 0.607 47 G N 1.869 110.734 108.800 0.108 0.000 2.568 47 G HA2 0.749 4.712 3.960 0.005 0.000 0.293 47 G HA3 0.749 4.712 3.960 0.005 0.000 0.293 47 G C -0.492 174.155 174.900 -0.421 0.000 1.347 47 G CA -0.324 44.775 45.100 -0.002 0.000 1.039 47 G HN 0.804 nan 8.290 nan 0.000 0.523 48 N N -3.398 114.930 118.700 -0.620 0.000 3.526 48 N HA 0.063 4.806 4.740 0.005 0.000 0.328 48 N C 0.889 176.195 175.510 -0.340 0.000 1.601 48 N CA -0.417 52.163 53.050 -0.783 0.000 0.834 48 N CB 0.378 38.673 38.487 -0.319 0.000 1.983 48 N HN 0.555 nan 8.380 nan 0.000 0.579 49 H N -0.235 118.761 119.070 -0.124 0.000 2.489 49 H HA 0.033 4.593 4.556 0.006 0.000 0.295 49 H C 0.334 175.724 175.328 0.103 0.000 1.082 49 H CA 1.201 57.312 56.048 0.104 0.000 1.295 49 H CB -0.672 29.150 29.762 0.101 0.000 1.380 49 H HN 0.429 nan 8.280 nan 0.000 0.548 50 N N 0.768 119.235 118.700 -0.389 0.000 2.463 50 N HA -0.029 4.714 4.740 0.005 0.000 0.181 50 N C 1.703 177.151 175.510 -0.104 0.000 1.078 50 N CA 0.555 53.459 53.050 -0.242 0.000 0.902 50 N CB 0.108 38.394 38.487 -0.336 0.000 0.970 50 N HN 0.276 nan 8.380 nan 0.000 0.451 51 S N 0.442 116.111 115.700 -0.051 0.000 2.359 51 S HA -0.155 4.318 4.470 0.005 0.000 0.222 51 S C 1.533 175.990 174.600 -0.239 0.000 1.038 51 S CA 1.157 59.301 58.200 -0.094 0.000 1.051 51 S CB -0.372 62.889 63.200 0.101 0.000 0.944 51 S HN 0.496 nan 8.310 nan 0.000 0.433 52 W N 1.700 122.983 121.300 -0.028 0.000 2.374 52 W HA 0.055 4.718 4.660 0.004 0.000 0.288 52 W C 2.032 178.474 176.519 -0.129 0.000 1.218 52 W CA 0.397 57.706 57.345 -0.060 0.000 1.245 52 W CB -0.543 28.995 29.460 0.130 0.000 1.126 52 W HN 0.243 nan 8.180 nan 0.000 0.545 53 L N 0.043 121.332 121.223 0.109 0.000 2.056 53 L HA -0.192 4.151 4.340 0.005 0.000 0.207 53 L C 2.168 178.986 176.870 -0.087 0.000 1.078 53 L CA 1.423 56.276 54.840 0.021 0.000 0.749 53 L CB -0.730 41.342 42.059 0.023 0.000 0.901 53 L HN -0.048 nan 8.230 nan 0.000 0.433 54 K N -0.561 119.738 120.400 -0.168 0.000 2.217 54 K HA -0.020 4.303 4.320 0.005 0.000 0.202 54 K C 1.786 178.192 176.600 -0.323 0.000 1.051 54 K CA 0.676 56.834 56.287 -0.215 0.000 0.952 54 K CB 0.186 32.557 32.500 -0.214 0.000 0.736 54 K HN 0.145 nan 8.250 nan 0.000 0.453 55 R N 0.314 120.491 120.500 -0.539 0.000 2.437 55 R HA 0.102 4.445 4.340 0.005 0.000 0.257 55 R C 0.644 176.600 176.300 -0.574 0.000 0.927 55 R CA 0.429 56.022 56.100 -0.844 0.000 1.078 55 R CB 0.980 30.048 30.300 -2.053 0.000 1.161 55 R HN 0.250 nan 8.270 nan 0.000 0.529 56 T N -2.908 111.466 114.554 -0.301 0.000 2.812 56 T HA 0.331 4.685 4.350 0.005 0.000 0.294 56 T C -0.013 174.686 174.700 -0.003 0.000 1.159 56 T CA -0.747 61.313 62.100 -0.067 0.000 1.008 56 T CB 1.759 70.712 68.868 0.141 0.000 1.289 56 T HN -0.232 nan 8.240 nan 0.000 0.514 57 N N 0.963 119.684 118.700 0.035 0.000 2.389 57 N HA 0.121 4.864 4.740 0.005 0.000 0.237 57 N C 1.599 177.151 175.510 0.069 0.000 1.148 57 N CA -0.013 53.060 53.050 0.037 0.000 0.854 57 N CB 0.279 38.780 38.487 0.024 0.000 1.115 57 N HN 0.500 nan 8.380 nan 0.000 0.492 58 V N 0.682 120.663 119.914 0.113 0.000 2.317 58 V HA -0.292 3.832 4.120 0.005 0.000 0.251 58 V C 1.912 178.047 176.094 0.069 0.000 1.065 58 V CA 1.971 64.338 62.300 0.112 0.000 1.049 58 V CB 0.008 31.932 31.823 0.168 0.000 0.651 58 V HN 0.384 nan 8.190 nan 0.000 0.450 59 E N -0.587 119.648 120.200 0.057 0.000 2.038 59 E HA -0.297 4.056 4.350 0.005 0.000 0.195 59 E C 2.449 179.071 176.600 0.037 0.000 1.000 59 E CA 1.732 58.156 56.400 0.040 0.000 0.803 59 E CB -0.253 29.465 29.700 0.030 0.000 0.750 59 E HN 0.526 nan 8.360 nan 0.000 0.448 60 R N 0.439 120.960 120.500 0.034 0.000 2.081 60 R HA -0.154 4.190 4.340 0.005 0.000 0.235 60 R C 2.462 178.788 176.300 0.043 0.000 1.131 60 R CA 0.791 56.908 56.100 0.028 0.000 0.960 60 R CB -0.264 30.048 30.300 0.020 0.000 0.856 60 R HN 0.093 nan 8.270 nan 0.000 0.436 61 L N 0.558 121.825 121.223 0.073 0.000 2.081 61 L HA -0.172 4.172 4.340 0.005 0.000 0.212 61 L C 1.532 178.518 176.870 0.195 0.000 1.080 61 L CA 1.660 56.586 54.840 0.143 0.000 0.754 61 L CB -0.214 41.930 42.059 0.141 0.000 0.893 61 L HN 0.226 nan 8.230 nan 0.000 0.433 62 L N -0.204 121.092 121.223 0.122 0.000 2.612 62 L HA 0.070 4.413 4.340 0.005 0.000 0.230 62 L C 0.944 177.845 176.870 0.052 0.000 1.140 62 L CA 0.247 55.153 54.840 0.109 0.000 0.896 62 L CB -1.148 40.942 42.059 0.051 0.000 1.065 62 L HN 0.331 nan 8.230 nan 0.000 0.447 63 R N 0.306 120.821 120.500 0.025 0.000 2.504 63 R HA 0.102 4.445 4.340 0.005 0.000 0.291 63 R C 1.222 177.504 176.300 -0.030 0.000 0.974 63 R CA 1.038 57.133 56.100 -0.007 0.000 1.077 63 R CB 0.104 30.392 30.300 -0.020 0.000 0.926 63 R HN 0.390 nan 8.270 nan 0.000 0.407 64 G N 3.093 111.879 108.800 -0.023 0.000 2.166 64 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 64 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 64 G C -0.062 174.819 174.900 -0.031 0.000 0.986 64 G CA 0.723 45.803 45.100 -0.033 0.000 0.683 64 G HN 0.638 nan 8.290 nan 0.000 0.527 65 T N 0.449 114.998 114.554 -0.008 0.000 2.767 65 T HA 0.422 4.775 4.350 0.005 0.000 0.288 65 T C 0.281 174.978 174.700 -0.005 0.000 0.963 65 T CA -0.327 61.783 62.100 0.017 0.000 1.019 65 T CB 1.317 70.248 68.868 0.104 0.000 0.923 65 T HN 0.268 nan 8.240 nan 0.000 0.468 66 N N 3.533 122.226 118.700 -0.012 0.000 2.895 66 N HA 0.308 5.051 4.740 0.005 0.000 0.277 66 N C -1.244 174.238 175.510 -0.045 0.000 1.185 66 N CA -0.385 52.642 53.050 -0.038 0.000 1.106 66 N CB -0.578 37.893 38.487 -0.027 0.000 1.422 66 N HN 0.435 nan 8.380 nan 0.000 0.521 67 L N 3.305 124.481 121.223 -0.078 0.000 2.543 67 L HA 0.548 4.891 4.340 0.005 0.000 0.265 67 L C -1.260 175.508 176.870 -0.169 0.000 0.945 67 L CA -0.526 54.266 54.840 -0.080 0.000 0.869 67 L CB 1.393 43.441 42.059 -0.018 0.000 1.294 67 L HN 0.172 nan 8.230 nan 0.000 0.405 68 I N 5.040 125.462 120.570 -0.245 0.000 2.441 68 I HA 0.407 4.581 4.170 0.005 0.000 0.287 68 I C -0.456 175.536 176.117 -0.208 0.000 1.049 68 I CA -0.564 60.544 61.300 -0.320 0.000 1.381 68 I CB 1.440 39.179 38.000 -0.436 0.000 1.409 68 I HN 0.307 nan 8.210 nan 0.000 0.523 69 V N 7.425 127.235 119.914 -0.173 0.000 2.448 69 V HA 0.417 4.540 4.120 0.005 0.000 0.295 69 V C 0.188 176.199 176.094 -0.138 0.000 1.025 69 V CA -0.530 61.685 62.300 -0.140 0.000 0.859 69 V CB 1.710 33.477 31.823 -0.093 0.000 0.988 69 V HN 0.440 nan 8.190 nan 0.000 0.431 73 N N -0.960 118.097 118.700 0.594 0.000 2.399 73 N HA 0.435 5.179 4.740 0.005 0.000 0.284 73 N C -0.320 175.625 175.510 0.724 0.000 1.025 73 N CA -0.161 53.228 53.050 0.564 0.000 0.885 73 N CB 1.869 40.390 38.487 0.055 0.000 1.339 73 N HN 0.454 nan 8.380 nan 0.000 0.487 74 T N 1.448 116.322 114.554 0.534 0.000 3.054 74 T HA 0.103 4.457 4.350 0.005 0.000 0.255 74 T C 0.128 174.604 174.700 -0.373 0.000 1.035 74 T CA 0.322 62.343 62.100 -0.132 0.000 0.941 74 T CB -0.423 67.913 68.868 -0.887 0.000 1.026 74 T HN 0.586 nan 8.240 nan 0.000 0.533 75 S N 2.192 117.932 115.700 0.067 0.000 3.405 75 S HA -0.236 4.237 4.470 0.005 0.000 0.373 75 S C 0.475 175.048 174.600 -0.046 0.000 0.939 75 S CA 0.812 59.038 58.200 0.044 0.000 1.295 75 S CB -1.936 61.431 63.200 0.278 0.000 0.919 75 S HN 0.803 nan 8.310 nan 0.000 0.535 76 N N -1.653 117.033 118.700 -0.024 0.000 2.753 76 N HA -0.188 4.555 4.740 0.005 0.000 0.251 76 N C 0.573 176.148 175.510 0.109 0.000 1.097 76 N CA 1.555 54.645 53.050 0.066 0.000 0.786 76 N CB -1.532 37.044 38.487 0.149 0.000 1.137 76 N HN 0.794 nan 8.380 nan 0.000 0.566 77 G N -2.544 106.125 108.800 -0.217 0.000 3.189 77 G HA2 0.178 4.141 3.960 0.005 0.000 0.225 77 G HA3 0.178 4.141 3.960 0.005 0.000 0.225 77 G C 0.266 175.214 174.900 0.080 0.000 1.159 77 G CA 0.257 45.284 45.100 -0.122 0.000 0.763 77 G HN 0.435 nan 8.290 nan 0.000 0.549 78 W N -1.468 119.734 121.300 -0.164 0.000 3.834 78 W HA -0.273 4.390 4.660 0.004 0.000 0.320 78 W C 0.271 177.016 176.519 0.376 0.000 1.201 78 W CA 0.305 57.727 57.345 0.129 0.000 0.701 78 W CB -2.773 26.744 29.460 0.094 0.000 2.264 78 W HN 0.387 nan 8.180 nan 0.000 1.413 79 Y N -2.352 118.130 120.300 0.303 0.000 3.589 79 Y HA -0.290 4.264 4.550 0.006 0.000 0.218 79 Y C 0.825 177.030 175.900 0.509 0.000 1.234 79 Y CA 1.391 59.707 58.100 0.360 0.000 1.576 79 Y CB -1.959 36.680 38.460 0.299 0.000 1.487 79 Y HN 0.046 nan 8.280 nan 0.000 0.616 80 T N -0.260 114.628 114.554 0.556 0.000 2.876 80 T HA 0.354 4.707 4.350 0.005 0.000 0.289 80 T C -0.467 174.458 174.700 0.375 0.000 1.014 80 T CA -1.050 61.347 62.100 0.495 0.000 0.986 80 T CB 1.584 70.717 68.868 0.442 0.000 1.021 80 T HN -0.097 nan 8.240 nan 0.000 0.458 81 D N 3.404 123.984 120.400 0.299 0.000 2.342 81 D HA 0.239 4.882 4.640 0.005 0.000 0.260 81 D C 0.940 177.285 176.300 0.074 0.000 1.278 81 D CA 0.152 54.242 54.000 0.151 0.000 0.910 81 D CB 0.572 41.450 40.800 0.131 0.000 1.079 81 D HN 0.581 nan 8.370 nan 0.000 0.496 82 T N 0.023 114.533 114.554 -0.073 0.000 2.788 82 T HA 0.071 4.425 4.350 0.005 0.000 0.280 82 T C 1.145 175.748 174.700 -0.162 0.000 0.984 82 T CA -0.639 61.334 62.100 -0.212 0.000 0.972 82 T CB 1.094 69.532 68.868 -0.717 0.000 1.039 82 T HN 0.098 nan 8.240 nan 0.000 0.530 83 Q N 0.069 119.820 119.800 -0.082 0.000 2.472 83 Q HA 0.017 4.361 4.340 0.005 0.000 0.208 83 Q C 0.844 176.902 176.000 0.098 0.000 0.958 83 Q CA 0.833 56.659 55.803 0.038 0.000 0.932 83 Q CB -0.360 28.428 28.738 0.084 0.000 1.007 83 Q HN 1.008 nan 8.270 nan 0.000 0.508 84 Y N -3.234 117.111 120.300 0.074 0.000 2.681 84 Y HA 0.607 5.158 4.550 0.002 0.000 0.267 84 Y C 1.015 177.043 175.900 0.212 0.000 1.166 84 Y CA -0.205 57.964 58.100 0.114 0.000 1.209 84 Y CB 0.247 38.757 38.460 0.083 0.000 1.161 84 Y HN 0.010 nan 8.280 nan 0.000 0.534 85 G N 0.214 109.015 108.800 0.002 0.000 2.157 85 G HA2 -0.275 3.689 3.960 0.005 0.000 0.239 85 G HA3 -0.275 3.689 3.960 0.005 0.000 0.239 85 G C -0.400 174.392 174.900 -0.181 0.000 0.982 85 G CA -0.207 44.871 45.100 -0.037 0.000 0.650 85 G HN 0.353 nan 8.290 nan 0.000 0.527 86 F N 1.858 121.527 119.950 -0.468 0.000 2.361 86 F HA 0.384 4.917 4.527 0.010 0.000 0.364 86 F C 0.049 175.483 175.800 -0.610 0.000 1.120 86 F CA -0.898 56.730 58.000 -0.620 0.000 1.102 86 F CB 1.259 39.773 39.000 -0.810 0.000 1.183 86 F HN -0.111 nan 8.300 nan 0.000 0.476 87 D N 4.437 124.616 120.400 -0.367 0.000 2.713 87 D HA 0.010 4.653 4.640 0.005 0.000 0.229 87 D C 0.895 177.120 176.300 -0.124 0.000 1.136 87 D CA 0.227 54.118 54.000 -0.180 0.000 1.010 87 D CB -0.068 40.657 40.800 -0.125 0.000 1.084 87 D HN 0.488 nan 8.370 nan 0.000 0.495 88 Y N -0.288 120.042 120.300 0.051 0.000 2.224 88 Y HA -0.250 4.306 4.550 0.009 0.000 0.289 88 Y C 2.164 178.153 175.900 0.149 0.000 1.146 88 Y CA 0.855 58.999 58.100 0.073 0.000 1.182 88 Y CB -0.576 37.944 38.460 0.101 0.000 0.983 88 Y HN 0.335 nan 8.280 nan 0.000 0.524 89 Y N 0.606 121.067 120.300 0.268 0.000 2.114 89 Y HA -0.279 4.274 4.550 0.004 0.000 0.284 89 Y C 2.464 178.455 175.900 0.151 0.000 1.143 89 Y CA 2.341 60.581 58.100 0.234 0.000 1.135 89 Y CB -0.771 37.815 38.460 0.209 0.000 0.980 89 Y HN 0.024 nan 8.280 nan 0.000 0.499 90 T N 0.853 115.461 114.554 0.089 0.000 2.746 90 T HA -0.192 4.161 4.350 0.005 0.000 0.267 90 T C 2.089 176.734 174.700 -0.091 0.000 1.039 90 T CA 1.419 63.496 62.100 -0.039 0.000 1.142 90 T CB -0.792 68.105 68.868 0.049 0.000 0.866 90 T HN 0.514 nan 8.240 nan 0.000 0.444 91 A N 0.928 123.719 122.820 -0.049 0.000 1.933 91 A HA 0.031 4.354 4.320 0.005 0.000 0.218 91 A C 2.205 179.811 177.584 0.036 0.000 1.175 91 A CA 1.223 53.236 52.037 -0.039 0.000 0.628 91 A CB -0.567 18.368 19.000 -0.109 0.000 0.814 91 A HN 0.506 nan 8.150 nan 0.000 0.444 92 L N -2.006 119.248 121.223 0.051 0.000 2.357 92 L HA 0.134 4.478 4.340 0.005 0.000 0.211 92 L C 2.821 179.657 176.870 -0.056 0.000 1.075 92 L CA 0.720 55.626 54.840 0.110 0.000 0.830 92 L CB -0.333 41.893 42.059 0.279 0.000 0.996 92 L HN 0.351 nan 8.230 nan 0.000 0.467 93 A N -0.433 122.221 122.820 -0.277 0.000 1.970 93 A HA -0.053 4.271 4.320 0.005 0.000 0.216 93 A C 2.110 179.555 177.584 -0.231 0.000 1.170 93 A CA 1.051 52.868 52.037 -0.366 0.000 0.645 93 A CB 0.028 18.501 19.000 -0.879 0.000 0.816 93 A HN 0.296 nan 8.150 nan 0.000 0.447 94 E N -1.200 118.890 120.200 -0.182 0.000 2.280 94 E HA -0.011 4.343 4.350 0.005 0.000 0.197 94 E C 1.874 178.433 176.600 -0.068 0.000 0.913 94 E CA 0.661 56.997 56.400 -0.106 0.000 0.995 94 E CB -0.330 29.322 29.700 -0.080 0.000 0.991 94 E HN 0.729 nan 8.360 nan 0.000 0.484 95 E N 1.192 121.362 120.200 -0.050 0.000 2.028 95 E HA -0.146 4.208 4.350 0.005 0.000 0.190 95 E C 2.256 178.845 176.600 -0.018 0.000 0.984 95 E CA 0.581 56.965 56.400 -0.027 0.000 0.800 95 E CB 0.051 29.744 29.700 -0.011 0.000 0.758 95 E HN 0.000 nan 8.360 nan 0.000 0.448 96 L N 1.345 122.588 121.223 0.032 0.000 2.012 96 L HA -0.101 4.242 4.340 0.005 0.000 0.210 96 L C -1.061 175.835 176.870 0.045 0.000 1.073 96 L CA 1.990 56.857 54.840 0.045 0.000 0.748 96 L CB -1.091 41.087 42.059 0.199 0.000 0.891 96 L HN 0.126 nan 8.230 nan 0.000 0.431 97 P HA -0.186 nan 4.420 nan 0.000 0.216 97 P C 1.443 178.745 177.300 0.004 0.000 1.150 97 P CA 1.513 64.672 63.100 0.098 0.000 0.837 97 P CB -0.052 31.659 31.700 0.018 0.000 0.786 98 Q N -0.921 118.848 119.800 -0.051 0.000 2.079 98 Q HA -0.085 4.258 4.340 0.005 0.000 0.200 98 Q C 2.110 178.005 176.000 -0.174 0.000 0.974 98 Q CA 1.133 56.882 55.803 -0.090 0.000 0.840 98 Q CB -0.720 27.970 28.738 -0.081 0.000 0.898 98 Q HN 0.104 nan 8.270 nan 0.000 0.430 99 V N 1.183 120.961 119.914 -0.227 0.000 2.261 99 V HA -0.258 3.865 4.120 0.005 0.000 0.246 99 V C 2.159 177.878 176.094 -0.625 0.000 1.047 99 V CA 1.625 63.650 62.300 -0.459 0.000 1.015 99 V CB -0.477 31.065 31.823 -0.468 0.000 0.642 99 V HN 0.348 nan 8.190 nan 0.000 0.446 100 L N -0.314 120.750 121.223 -0.264 0.000 2.093 100 L HA -0.184 4.159 4.340 0.005 0.000 0.208 100 L C 2.540 179.425 176.870 0.026 0.000 1.085 100 L CA 1.720 56.554 54.840 -0.011 0.000 0.755 100 L CB -0.661 41.550 42.059 0.254 0.000 0.904 100 L HN 0.307 nan 8.230 nan 0.000 0.435 101 K N 0.520 120.913 120.400 -0.012 0.000 2.103 101 K HA -0.235 4.088 4.320 0.005 0.000 0.207 101 K C 2.343 178.911 176.600 -0.052 0.000 1.048 101 K CA 1.339 57.634 56.287 0.013 0.000 0.930 101 K CB -0.007 32.487 32.500 -0.011 0.000 0.716 101 K HN 0.118 nan 8.250 nan 0.000 0.444 102 R N -0.555 119.825 120.500 -0.200 0.000 2.066 102 R HA -0.115 4.229 4.340 0.005 0.000 0.232 102 R C 2.022 178.218 176.300 -0.173 0.000 1.131 102 R CA 1.622 57.590 56.100 -0.221 0.000 0.955 102 R CB -0.202 29.899 30.300 -0.331 0.000 0.851 102 R HN 0.138 nan 8.270 nan 0.000 0.432 103 F N -0.228 119.541 119.950 -0.301 0.000 2.134 103 F HA -0.063 4.466 4.527 0.004 0.000 0.299 103 F C 0.764 176.224 175.800 -0.566 0.000 1.097 103 F CA 0.917 58.550 58.000 -0.612 0.000 1.264 103 F CB -0.260 38.017 39.000 -1.205 0.000 1.001 103 F HN -0.095 nan 8.300 nan 0.000 0.479 104 F N 0.851 120.935 119.950 0.223 0.000 2.449 104 F HA 0.389 4.920 4.527 0.006 0.000 0.329 104 F C -1.628 174.251 175.800 0.131 0.000 1.245 104 F CA -3.076 55.040 58.000 0.193 0.000 1.193 104 F CB -0.263 38.908 39.000 0.284 0.000 1.425 104 F HN -0.210 nan 8.300 nan 0.000 0.544 105 P HA -0.105 nan 4.420 nan 0.000 0.225 105 P C 0.200 177.585 177.300 0.141 0.000 1.148 105 P CA 0.920 64.101 63.100 0.136 0.000 0.779 105 P CB 0.361 32.113 31.700 0.087 0.000 0.780 109 S N 1.835 117.510 115.700 -0.042 0.000 2.663 109 S HA 0.415 4.888 4.470 0.005 0.000 0.243 109 S C 0.065 174.621 174.600 -0.073 0.000 1.009 109 S CA -0.578 57.590 58.200 -0.053 0.000 0.988 109 S CB -0.136 63.043 63.200 -0.035 0.000 0.896 109 S HN 0.560 nan 8.310 nan 0.000 0.502 110 K N 1.551 121.903 120.400 -0.080 0.000 2.183 110 K HA 0.383 4.706 4.320 0.005 0.000 0.274 110 K C 0.921 177.455 176.600 -0.111 0.000 1.009 110 K CA -0.714 55.527 56.287 -0.077 0.000 0.888 110 K CB 1.340 33.810 32.500 -0.051 0.000 1.078 110 K HN 0.093 nan 8.250 nan 0.000 0.459 111 R N 2.625 123.069 120.500 -0.094 0.000 2.091 111 R HA -0.174 4.169 4.340 0.005 0.000 0.238 111 R C 1.492 177.767 176.300 -0.041 0.000 1.136 111 R CA 1.925 57.968 56.100 -0.095 0.000 0.959 111 R CB 0.151 30.417 30.300 -0.057 0.000 0.856 111 R HN 0.723 nan 8.270 nan 0.000 0.437 112 E N 0.557 120.758 120.200 0.002 0.000 2.409 112 E HA -0.175 4.178 4.350 0.005 0.000 0.198 112 E C 0.466 177.127 176.600 0.100 0.000 1.024 112 E CA 1.097 57.554 56.400 0.095 0.000 0.861 112 E CB 0.078 29.831 29.700 0.090 0.000 0.788 112 E HN 0.375 nan 8.360 nan 0.000 0.521 113 K N 0.616 120.940 120.400 -0.127 0.000 2.478 113 K HA 0.188 4.512 4.320 0.005 0.000 0.205 113 K C -0.454 175.579 176.600 -0.945 0.000 1.033 113 K CA -0.021 56.045 56.287 -0.368 0.000 1.091 113 K CB 1.276 33.684 32.500 -0.153 0.000 0.844 113 K HN -0.089 nan 8.250 nan 0.000 0.507 114 T N 1.378 115.437 114.554 -0.825 0.000 2.786 114 T HA 0.531 4.884 4.350 0.005 0.000 0.283 114 T C -0.861 173.684 174.700 -0.258 0.000 0.992 114 T CA -0.423 61.338 62.100 -0.565 0.000 0.954 114 T CB 0.506 69.196 68.868 -0.297 0.000 0.934 114 T HN -0.100 nan 8.240 nan 0.000 0.440 115 F N 1.923 122.157 119.950 0.473 0.000 2.620 115 F HA 0.804 5.335 4.527 0.006 0.000 0.320 115 F C -0.265 175.792 175.800 0.429 0.000 1.069 115 F CA -1.650 56.630 58.000 0.467 0.000 0.953 115 F CB 1.445 40.603 39.000 0.264 0.000 1.322 115 F HN 0.407 nan 8.300 nan 0.000 0.479 116 I N 0.664 121.461 120.570 0.379 0.000 2.841 116 I HA 0.835 5.008 4.170 0.005 0.000 0.298 116 I C -1.789 174.297 176.117 -0.053 0.000 1.304 116 I CA -0.511 60.797 61.300 0.013 0.000 1.019 116 I CB 1.933 39.528 38.000 -0.675 0.000 1.282 116 I HN 0.858 nan 8.210 nan 0.000 0.432 117 A N 4.081 126.824 122.820 -0.129 0.000 2.594 117 A HA 0.955 5.278 4.320 0.005 0.000 0.295 117 A C -1.065 176.375 177.584 -0.239 0.000 1.071 117 A CA -0.052 51.793 52.037 -0.319 0.000 0.685 117 A CB 1.730 20.582 19.000 -0.248 0.000 1.285 117 A HN 1.123 nan 8.150 nan 0.000 0.405 118 G N 0.146 108.744 108.800 -0.337 0.000 2.673 118 G HA2 0.671 4.634 3.960 0.005 0.000 0.292 118 G HA3 0.671 4.634 3.960 0.005 0.000 0.292 118 G C -1.237 173.604 174.900 -0.099 0.000 1.450 118 G CA -0.377 44.680 45.100 -0.072 0.000 0.837 118 G HN 1.668 nan 8.290 nan 0.000 0.505 119 L N -0.232 121.016 121.223 0.041 0.000 2.331 119 L HA 0.909 5.252 4.340 0.005 0.000 0.275 119 L C 0.467 177.037 176.870 -0.499 0.000 1.022 119 L CA -0.695 53.900 54.840 -0.408 0.000 0.812 119 L CB 0.366 41.822 42.059 -1.006 0.000 1.257 119 L HN 1.373 nan 8.230 nan 0.000 0.435 123 G N 0.658 109.316 108.800 -0.236 0.000 2.404 123 G HA2 -0.103 3.860 3.960 0.005 0.000 0.215 123 G HA3 -0.103 3.860 3.960 0.005 0.000 0.215 123 G C 1.450 176.179 174.900 -0.285 0.000 1.174 123 G CA 1.631 46.514 45.100 -0.362 0.000 0.780 123 G HN 0.402 nan 8.290 nan 0.000 0.537 124 Y N 1.894 122.110 120.300 -0.141 0.000 2.097 124 Y HA -0.107 4.446 4.550 0.005 0.000 0.282 124 Y C 2.795 178.768 175.900 0.122 0.000 1.152 124 Y CA 2.041 60.200 58.100 0.098 0.000 1.136 124 Y CB -0.660 38.069 38.460 0.447 0.000 0.975 124 Y HN 0.115 nan 8.280 nan 0.000 0.498 125 G N -0.831 107.984 108.800 0.025 0.000 2.442 125 G HA2 -0.354 3.609 3.960 0.005 0.000 0.219 125 G HA3 -0.354 3.609 3.960 0.005 0.000 0.219 125 G C 1.943 176.633 174.900 -0.350 0.000 1.141 125 G CA 1.090 46.046 45.100 -0.239 0.000 0.763 125 G HN 0.639 nan 8.290 nan 0.000 0.554 126 C N -0.188 118.902 119.300 -0.349 0.000 2.413 126 C HA 0.012 4.475 4.460 0.005 0.000 0.277 126 C C 2.586 177.541 174.990 -0.057 0.000 1.228 126 C CA 1.119 59.984 59.018 -0.256 0.000 1.731 126 C CB -1.272 26.328 27.740 -0.232 0.000 2.042 126 C HN 0.451 nan 8.230 nan 0.000 0.468 127 F N 0.836 120.614 119.950 -0.286 0.000 2.234 127 F HA -0.095 4.435 4.527 0.005 0.000 0.299 127 F C 2.586 178.247 175.800 -0.232 0.000 1.087 127 F CA 1.532 59.388 58.000 -0.240 0.000 1.340 127 F CB -0.336 38.540 39.000 -0.207 0.000 1.031 127 F HN 0.341 nan 8.300 nan 0.000 0.500 128 K N 0.793 121.128 120.400 -0.108 0.000 2.002 128 K HA -0.214 4.110 4.320 0.005 0.000 0.209 128 K C 1.949 178.562 176.600 0.021 0.000 1.048 128 K CA 1.383 57.596 56.287 -0.125 0.000 0.930 128 K CB -0.271 32.092 32.500 -0.229 0.000 0.714 128 K HN 0.115 nan 8.250 nan 0.000 0.438 129 L N 1.161 122.412 121.223 0.046 0.000 2.042 129 L HA -0.142 4.201 4.340 0.005 0.000 0.210 129 L C 2.523 179.467 176.870 0.122 0.000 1.076 129 L CA 1.989 56.910 54.840 0.136 0.000 0.749 129 L CB -0.786 41.263 42.059 -0.015 0.000 0.893 129 L HN 0.323 nan 8.230 nan 0.000 0.432 130 A N -0.797 121.993 122.820 -0.051 0.000 1.902 130 A HA -0.167 4.157 4.320 0.005 0.000 0.217 130 A C 2.286 179.910 177.584 0.067 0.000 1.181 130 A CA 1.705 53.755 52.037 0.022 0.000 0.623 130 A CB -0.775 18.138 19.000 -0.145 0.000 0.818 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 L N -0.297 120.918 121.223 -0.014 0.000 2.109 131 L HA -0.128 4.215 4.340 0.005 0.000 0.207 131 L C 2.940 179.842 176.870 0.053 0.000 1.086 131 L CA 1.755 56.590 54.840 -0.008 0.000 0.760 131 L CB -0.656 41.340 42.059 -0.105 0.000 0.910 131 L HN 0.671 nan 8.230 nan 0.000 0.437 132 T N -4.919 109.682 114.554 0.078 0.000 2.976 132 T HA -0.099 4.254 4.350 0.005 0.000 0.257 132 T C 1.855 176.638 174.700 0.139 0.000 1.051 132 T CA 1.078 63.233 62.100 0.092 0.000 1.141 132 T CB -0.537 68.375 68.868 0.074 0.000 0.881 132 T HN 0.383 nan 8.240 nan 0.000 0.461 133 T N -0.095 114.571 114.554 0.187 0.000 2.978 133 T HA 0.048 4.402 4.350 0.005 0.000 0.262 133 T C 1.121 175.865 174.700 0.073 0.000 1.063 133 T CA 0.600 62.785 62.100 0.141 0.000 1.140 133 T CB -0.615 68.343 68.868 0.149 0.000 0.886 133 T HN 0.392 nan 8.240 nan 0.000 0.470 134 N N 1.308 120.069 118.700 0.101 0.000 2.708 134 N HA -0.166 4.577 4.740 0.005 0.000 0.249 134 N C 0.371 175.878 175.510 -0.005 0.000 1.097 134 N CA 0.809 53.897 53.050 0.063 0.000 0.710 134 N CB -0.882 37.628 38.487 0.039 0.000 1.032 134 N HN 0.632 nan 8.380 nan 0.000 0.551 135 R N -1.040 119.415 120.500 -0.075 0.000 2.397 135 R HA 0.226 4.569 4.340 0.005 0.000 0.241 135 R C -0.164 175.827 176.300 -0.516 0.000 0.914 135 R CA 0.246 56.151 56.100 -0.325 0.000 1.071 135 R CB 0.399 30.412 30.300 -0.477 0.000 1.116 135 R HN 0.017 nan 8.270 nan 0.000 0.524 136 F N -0.627 119.326 119.950 0.004 0.000 2.522 136 F HA 0.188 4.717 4.527 0.005 0.000 0.324 136 F C 1.433 177.277 175.800 0.073 0.000 1.077 136 F CA -0.792 57.235 58.000 0.045 0.000 0.944 136 F CB 1.932 40.977 39.000 0.074 0.000 1.175 136 F HN -0.180 nan 8.300 nan 0.000 0.468 137 S N -0.796 115.109 115.700 0.342 0.000 2.497 137 S HA 0.219 4.693 4.470 0.005 0.000 0.221 137 S C 0.069 174.711 174.600 0.070 0.000 1.037 137 S CA 0.195 58.520 58.200 0.210 0.000 0.920 137 S CB -0.158 63.208 63.200 0.276 0.000 0.800 137 S HN 0.601 nan 8.310 nan 0.000 0.505 138 H N 0.559 119.904 119.070 0.459 0.000 2.771 138 H HA 0.724 5.283 4.556 0.005 0.000 0.361 138 H C -1.206 174.372 175.328 0.416 0.000 1.108 138 H CA -0.523 55.777 56.048 0.420 0.000 1.201 138 H CB 2.095 32.075 29.762 0.363 0.000 1.681 138 H HN 0.365 nan 8.280 nan 0.000 0.534 139 A N 1.807 124.829 122.820 0.336 0.000 2.427 139 A HA 0.733 5.056 4.320 0.005 0.000 0.298 139 A C -1.135 176.429 177.584 -0.034 0.000 1.036 139 A CA -0.437 51.642 52.037 0.069 0.000 0.701 139 A CB 1.465 20.414 19.000 -0.086 0.000 1.250 139 A HN 0.734 nan 8.150 nan 0.000 0.412 140 A N 1.164 123.722 122.820 -0.437 0.000 2.355 140 A HA 0.846 5.169 4.320 0.005 0.000 0.317 140 A C -0.181 177.004 177.584 -0.665 0.000 1.094 140 A CA -0.261 51.380 52.037 -0.659 0.000 0.764 140 A CB 1.454 19.283 19.000 -1.953 0.000 1.230 140 A HN 1.625 nan 8.150 nan 0.000 0.448 141 S N 1.345 116.736 115.700 -0.515 0.000 2.473 141 S HA 0.771 5.244 4.470 0.005 0.000 0.307 141 S C -1.439 172.890 174.600 -0.452 0.000 1.094 141 S CA -0.401 57.368 58.200 -0.717 0.000 1.070 141 S CB 0.021 62.633 63.200 -0.980 0.000 1.019 141 S HN 0.438 nan 8.310 nan 0.000 0.480 142 F N 2.695 122.647 119.950 0.003 0.000 2.375 142 F HA 0.449 4.979 4.527 0.005 0.000 0.361 142 F C 1.190 176.938 175.800 -0.087 0.000 1.117 142 F CA -1.058 57.043 58.000 0.168 0.000 1.037 142 F CB 1.035 40.148 39.000 0.188 0.000 1.192 142 F HN 0.619 nan 8.300 nan 0.000 0.452 143 S N 0.932 116.789 115.700 0.262 0.000 3.559 143 S HA -0.157 4.317 4.470 0.005 0.000 0.369 143 S C 0.740 175.266 174.600 -0.123 0.000 0.987 143 S CA 0.332 58.567 58.200 0.059 0.000 1.187 143 S CB -1.493 61.856 63.200 0.249 0.000 0.914 143 S HN 1.200 nan 8.310 nan 0.000 0.480 144 G N 0.305 108.992 108.800 -0.188 0.000 2.491 144 G HA2 0.478 4.441 3.960 0.005 0.000 0.242 144 G HA3 0.478 4.441 3.960 0.005 0.000 0.242 144 G C 0.347 175.124 174.900 -0.205 0.000 1.266 144 G CA -0.138 44.816 45.100 -0.243 0.000 0.844 144 G HN 1.044 nan 8.290 nan 0.000 0.571 145 A N 2.451 125.205 122.820 -0.110 0.000 3.037 145 A HA 0.374 4.697 4.320 0.005 0.000 0.272 145 A C 1.339 178.820 177.584 -0.171 0.000 1.723 145 A CA -0.429 51.498 52.037 -0.183 0.000 1.413 145 A CB -0.371 18.689 19.000 0.100 0.000 1.112 145 A HN 0.631 nan 8.150 nan 0.000 0.606 146 L N 0.071 121.164 121.223 -0.216 0.000 2.492 146 L HA 0.131 4.474 4.340 0.005 0.000 0.223 146 L C 1.015 177.877 176.870 -0.012 0.000 1.132 146 L CA 0.592 55.394 54.840 -0.064 0.000 0.850 146 L CB 0.061 42.020 42.059 -0.168 0.000 0.966 146 L HN 0.594 nan 8.230 nan 0.000 0.454 147 S N -1.709 113.807 115.700 -0.307 0.000 2.537 147 S HA 0.436 4.910 4.470 0.005 0.000 0.271 147 S C -0.650 173.380 174.600 -0.950 0.000 1.148 147 S CA -0.556 57.427 58.200 -0.361 0.000 0.868 147 S CB 1.021 64.164 63.200 -0.095 0.000 1.115 147 S HN 0.057 nan 8.310 nan 0.000 0.461 148 F N 2.166 121.285 119.950 -1.385 0.000 2.654 148 F HA 0.330 4.861 4.527 0.006 0.000 0.303 148 F C 1.967 177.448 175.800 -0.532 0.000 1.099 148 F CA -0.339 57.029 58.000 -1.053 0.000 1.270 148 F CB 0.520 38.580 39.000 -1.566 0.000 1.024 148 F HN 0.585 nan 8.300 nan 0.000 0.548 149 Q N 1.829 121.542 119.800 -0.145 0.000 2.084 149 Q HA -0.173 4.170 4.340 0.005 0.000 0.202 149 Q C 1.500 177.498 176.000 -0.003 0.000 0.978 149 Q CA 2.153 57.997 55.803 0.068 0.000 0.844 149 Q CB -0.098 28.729 28.738 0.148 0.000 0.898 149 Q HN 0.372 nan 8.270 nan 0.000 0.426 150 N N -1.324 117.358 118.700 -0.030 0.000 2.235 150 N HA 0.087 4.830 4.740 0.005 0.000 0.231 150 N C -1.111 174.422 175.510 0.038 0.000 1.177 150 N CA -0.270 52.772 53.050 -0.014 0.000 0.874 150 N CB 0.188 38.663 38.487 -0.020 0.000 1.097 150 N HN 0.145 nan 8.380 nan 0.000 0.518 151 F N 0.802 120.651 119.950 -0.168 0.000 2.539 151 F HA 0.591 5.121 4.527 0.005 0.000 0.318 151 F C -0.951 174.772 175.800 -0.128 0.000 1.135 151 F CA -0.931 56.978 58.000 -0.152 0.000 0.915 151 F CB 2.103 40.980 39.000 -0.205 0.000 1.176 151 F HN -0.085 nan 8.300 nan 0.000 0.440 152 S N 7.760 122.931 115.700 -0.882 0.000 2.433 152 S HA 0.431 4.905 4.470 0.005 0.000 0.310 152 S C -1.732 172.212 174.600 -1.093 0.000 1.097 152 S CA -1.824 55.921 58.200 -0.758 0.000 1.103 152 S CB 1.292 64.220 63.200 -0.454 0.000 0.992 152 S HN 0.545 nan 8.310 nan 0.000 0.469 153 P HA -0.178 nan 4.420 nan 0.000 0.217 153 P C 1.142 178.326 177.300 -0.194 0.000 1.148 153 P CA 0.994 63.906 63.100 -0.313 0.000 0.828 153 P CB 0.146 31.736 31.700 -0.183 0.000 0.783 154 E N 0.713 120.777 120.200 -0.225 0.000 2.171 154 E HA -0.187 4.167 4.350 0.005 0.000 0.197 154 E C 1.969 178.472 176.600 -0.163 0.000 0.997 154 E CA 1.751 58.073 56.400 -0.129 0.000 0.810 154 E CB -0.206 29.418 29.700 -0.127 0.000 0.738 154 E HN 0.299 nan 8.360 nan 0.000 0.467 155 S N -0.314 115.220 115.700 -0.275 0.000 2.442 155 S HA -0.116 4.357 4.470 0.005 0.000 0.236 155 S C 1.534 176.020 174.600 -0.190 0.000 1.007 155 S CA 0.721 58.784 58.200 -0.229 0.000 0.965 155 S CB 0.169 63.200 63.200 -0.282 0.000 0.773 155 S HN 0.202 nan 8.310 nan 0.000 0.504 156 Q N 0.890 120.566 119.800 -0.207 0.000 2.159 156 Q HA 0.289 4.632 4.340 0.005 0.000 0.217 156 Q C -0.395 175.545 176.000 -0.098 0.000 0.818 156 Q CA -0.112 55.558 55.803 -0.221 0.000 1.008 156 Q CB 0.035 28.507 28.738 -0.444 0.000 1.148 156 Q HN 0.625 nan 8.270 nan 0.000 0.491 157 N N 0.556 119.224 118.700 -0.054 0.000 2.735 157 N HA -0.194 4.549 4.740 0.005 0.000 0.248 157 N C -0.681 174.859 175.510 0.049 0.000 1.083 157 N CA 0.538 53.586 53.050 -0.005 0.000 0.703 157 N CB -1.694 36.785 38.487 -0.014 0.000 1.005 157 N HN 0.295 nan 8.380 nan 0.000 0.550 158 L N 0.499 121.798 121.223 0.126 0.000 2.275 158 L HA 0.538 4.881 4.340 0.005 0.000 0.288 158 L C 1.540 178.629 176.870 0.364 0.000 1.046 158 L CA 0.308 55.298 54.840 0.251 0.000 0.805 158 L CB 1.330 43.647 42.059 0.431 0.000 1.193 158 L HN 0.385 nan 8.230 nan 0.000 0.426 159 G N 3.364 112.181 108.800 0.029 0.000 2.601 159 G HA2 -0.188 3.775 3.960 0.005 0.000 0.252 159 G HA3 -0.188 3.775 3.960 0.005 0.000 0.252 159 G C -0.336 174.557 174.900 -0.011 0.000 1.294 159 G CA -0.092 44.840 45.100 -0.279 0.000 0.912 159 G HN 1.030 nan 8.290 nan 0.000 0.574 160 S N -1.702 114.021 115.700 0.037 0.000 2.588 160 S HA 0.747 5.220 4.470 0.005 0.000 0.269 160 S C -1.998 172.746 174.600 0.241 0.000 1.157 160 S CA -0.162 58.116 58.200 0.130 0.000 0.824 160 S CB 2.021 65.239 63.200 0.030 0.000 1.126 160 S HN 0.488 nan 8.310 nan 0.000 0.464 161 P HA -0.069 nan 4.420 nan 0.000 0.215 161 P C 1.666 179.036 177.300 0.117 0.000 1.157 161 P CA 2.419 65.620 63.100 0.169 0.000 0.874 161 P CB -0.222 31.529 31.700 0.085 0.000 0.790 162 A N -1.507 121.351 122.820 0.063 0.000 1.933 162 A HA -0.247 4.076 4.320 0.005 0.000 0.218 162 A C 2.307 179.880 177.584 -0.017 0.000 1.175 162 A CA 1.651 53.699 52.037 0.018 0.000 0.628 162 A CB -1.909 17.090 19.000 -0.000 0.000 0.814 162 A HN 0.201 nan 8.150 nan 0.000 0.444 163 Y N -1.056 119.140 120.300 -0.174 0.000 2.145 163 Y HA -0.241 4.312 4.550 0.005 0.000 0.286 163 Y C 2.099 177.781 175.900 -0.363 0.000 1.145 163 Y CA 1.884 59.782 58.100 -0.336 0.000 1.148 163 Y CB -0.565 37.597 38.460 -0.497 0.000 0.981 163 Y HN 0.438 nan 8.280 nan 0.000 0.507 164 W N 0.503 121.702 121.300 -0.169 0.000 2.388 164 W HA -0.075 4.589 4.660 0.007 0.000 0.294 164 W C 2.576 178.927 176.519 -0.280 0.000 1.212 164 W CA 1.176 58.328 57.345 -0.323 0.000 1.271 164 W CB -0.320 29.030 29.460 -0.183 0.000 1.126 164 W HN -0.141 nan 8.180 nan 0.000 0.535 165 R N 0.064 120.584 120.500 0.033 0.000 2.105 165 R HA -0.119 4.225 4.340 0.005 0.000 0.239 165 R C 2.486 178.758 176.300 -0.046 0.000 1.135 165 R CA 1.422 57.524 56.100 0.003 0.000 0.967 165 R CB -1.118 29.196 30.300 0.022 0.000 0.861 165 R HN 0.316 nan 8.270 nan 0.000 0.442 166 G N 0.131 108.874 108.800 -0.095 0.000 2.422 166 G HA2 -0.200 3.763 3.960 0.005 0.000 0.218 166 G HA3 -0.200 3.763 3.960 0.005 0.000 0.218 166 G C 1.394 176.289 174.900 -0.009 0.000 1.146 166 G CA 0.750 45.864 45.100 0.023 0.000 0.769 166 G HN 0.143 nan 8.290 nan 0.000 0.547 167 V N -0.496 119.217 119.914 -0.335 0.000 2.331 167 V HA 0.134 4.258 4.120 0.005 0.000 0.242 167 V C 1.939 177.657 176.094 -0.625 0.000 1.034 167 V CA 1.164 63.112 62.300 -0.586 0.000 1.027 167 V CB -0.418 30.706 31.823 -1.166 0.000 0.667 167 V HN 0.283 nan 8.190 nan 0.000 0.457 168 F N -0.012 119.731 119.950 -0.346 0.000 2.682 168 F HA 0.608 5.139 4.527 0.007 0.000 0.308 168 F C 1.460 176.982 175.800 -0.462 0.000 1.093 168 F CA 0.122 57.684 58.000 -0.730 0.000 1.244 168 F CB -0.299 38.320 39.000 -0.636 0.000 1.052 168 F HN 0.276 nan 8.300 nan 0.000 0.573 169 G N 0.644 109.419 108.800 -0.041 0.000 2.601 169 G HA2 -0.238 3.725 3.960 0.005 0.000 0.252 169 G HA3 -0.238 3.725 3.960 0.005 0.000 0.252 169 G C -0.287 174.638 174.900 0.042 0.000 1.294 169 G CA -0.664 44.458 45.100 0.036 0.000 0.912 169 G HN 0.079 nan 8.290 nan 0.000 0.574 170 E N 0.405 120.637 120.200 0.053 0.000 2.259 170 E HA 0.449 4.802 4.350 0.005 0.000 0.281 170 E C 0.110 176.737 176.600 0.045 0.000 1.027 170 E CA -0.315 56.109 56.400 0.040 0.000 0.838 170 E CB 1.124 30.845 29.700 0.034 0.000 1.066 170 E HN 0.369 nan 8.360 nan 0.000 0.401 171 I N 4.053 124.638 120.570 0.024 0.000 2.382 171 I HA 0.223 4.396 4.170 0.005 0.000 0.285 171 I C 1.468 177.598 176.117 0.021 0.000 1.007 171 I CA -0.314 61.005 61.300 0.031 0.000 1.142 171 I CB 1.186 39.202 38.000 0.026 0.000 1.289 171 I HN 0.353 nan 8.210 nan 0.000 0.453 172 R N 2.502 123.016 120.500 0.024 0.000 2.055 172 R HA -0.025 4.318 4.340 0.005 0.000 0.226 172 R C -0.135 176.179 176.300 0.023 0.000 1.135 172 R CA 1.030 57.139 56.100 0.015 0.000 0.959 172 R CB 0.184 30.490 30.300 0.011 0.000 0.854 172 R HN 0.558 nan 8.270 nan 0.000 0.431 173 D N -1.187 119.232 120.400 0.031 0.000 2.788 173 D HA 0.014 4.657 4.640 0.005 0.000 0.247 173 D C 0.124 176.468 176.300 0.072 0.000 1.236 173 D CA -0.577 53.453 54.000 0.049 0.000 0.898 173 D CB 0.753 41.566 40.800 0.021 0.000 1.401 173 D HN 0.109 nan 8.370 nan 0.000 0.549 174 W N 3.533 124.803 121.300 -0.049 0.000 2.354 174 W HA -0.213 4.449 4.660 0.004 0.000 0.315 174 W C 0.788 177.299 176.519 -0.014 0.000 1.206 174 W CA 1.679 58.992 57.345 -0.053 0.000 1.290 174 W CB -0.377 29.053 29.460 -0.049 0.000 1.152 174 W HN 0.374 nan 8.180 nan 0.000 0.489 175 T N 0.640 115.183 114.554 -0.018 0.000 2.788 175 T HA -0.215 4.138 4.350 0.005 0.000 0.268 175 T C 1.629 176.221 174.700 -0.180 0.000 1.044 175 T CA 2.775 64.809 62.100 -0.110 0.000 1.139 175 T CB -0.675 68.221 68.868 0.046 0.000 0.867 175 T HN 0.320 nan 8.240 nan 0.000 0.454 176 T N 0.591 115.071 114.554 -0.123 0.000 3.113 176 T HA 0.119 4.472 4.350 0.005 0.000 0.256 176 T C 1.183 175.795 174.700 -0.147 0.000 1.131 176 T CA 0.178 62.212 62.100 -0.110 0.000 1.074 176 T CB -0.343 68.490 68.868 -0.058 0.000 0.944 176 T HN 0.420 nan 8.240 nan 0.000 0.516 177 S N 2.525 118.095 115.700 -0.216 0.000 2.585 177 S HA 0.231 4.704 4.470 0.005 0.000 0.273 177 S C -1.500 172.932 174.600 -0.281 0.000 1.339 177 S CA -1.151 56.926 58.200 -0.205 0.000 1.028 177 S CB 1.028 64.111 63.200 -0.195 0.000 0.906 177 S HN 0.084 nan 8.310 nan 0.000 0.528 178 P HA -0.006 nan 4.420 nan 0.000 0.234 178 P C 0.245 177.274 177.300 -0.450 0.000 1.167 178 P CA 0.892 63.768 63.100 -0.373 0.000 0.763 178 P CB -0.274 31.166 31.700 -0.434 0.000 0.835 179 Y N 0.204 120.311 120.300 -0.323 0.000 2.500 179 Y HA 0.046 4.599 4.550 0.004 0.000 0.270 179 Y C 1.785 177.419 175.900 -0.443 0.000 1.134 179 Y CA 0.035 57.971 58.100 -0.274 0.000 1.293 179 Y CB -0.497 37.786 38.460 -0.295 0.000 1.063 179 Y HN -0.037 nan 8.280 nan 0.000 0.534 180 S N 0.134 115.438 115.700 -0.659 0.000 2.585 180 S HA 0.085 4.558 4.470 0.005 0.000 0.273 180 S C 1.156 175.746 174.600 -0.017 0.000 1.339 180 S CA -0.542 57.367 58.200 -0.484 0.000 1.028 180 S CB 0.868 63.687 63.200 -0.635 0.000 0.906 180 S HN 0.366 nan 8.310 nan 0.000 0.528 181 L N 0.817 122.151 121.223 0.185 0.000 2.131 181 L HA -0.109 4.235 4.340 0.005 0.000 0.210 181 L C 2.594 179.434 176.870 -0.050 0.000 1.092 181 L CA 1.397 56.278 54.840 0.069 0.000 0.759 181 L CB -0.740 41.396 42.059 0.128 0.000 0.903 181 L HN 0.696 nan 8.230 nan 0.000 0.435 182 E N -0.088 120.092 120.200 -0.034 0.000 2.077 182 E HA -0.166 4.187 4.350 0.005 0.000 0.193 182 E C 2.359 178.919 176.600 -0.065 0.000 0.989 182 E CA 1.559 57.926 56.400 -0.055 0.000 0.800 182 E CB -0.157 29.526 29.700 -0.028 0.000 0.746 182 E HN 0.267 nan 8.360 nan 0.000 0.452 183 S N 0.202 115.842 115.700 -0.101 0.000 2.387 183 S HA -0.013 4.461 4.470 0.005 0.000 0.226 183 S C 1.904 176.448 174.600 -0.093 0.000 1.026 183 S CA 0.581 58.716 58.200 -0.108 0.000 0.972 183 S CB -0.145 62.955 63.200 -0.168 0.000 0.814 183 S HN 0.136 nan 8.310 nan 0.000 0.477 184 L N 1.305 122.470 121.223 -0.097 0.000 2.201 184 L HA -0.071 4.272 4.340 0.005 0.000 0.212 184 L C 2.636 179.469 176.870 -0.062 0.000 1.105 184 L CA 0.916 55.704 54.840 -0.087 0.000 0.775 184 L CB -0.587 41.422 42.059 -0.083 0.000 0.913 184 L HN 0.311 nan 8.230 nan 0.000 0.440 185 A N 0.156 122.930 122.820 -0.076 0.000 2.070 185 A HA -0.212 4.111 4.320 0.005 0.000 0.220 185 A C 2.232 179.904 177.584 0.146 0.000 1.159 185 A CA 1.410 53.428 52.037 -0.032 0.000 0.656 185 A CB -0.336 18.559 19.000 -0.174 0.000 0.800 185 A HN 0.364 nan 8.150 nan 0.000 0.453 186 K N 0.030 120.468 120.400 0.064 0.000 2.211 186 K HA -0.125 4.199 4.320 0.005 0.000 0.204 186 K C 1.494 178.121 176.600 0.045 0.000 1.047 186 K CA 1.362 57.681 56.287 0.053 0.000 0.935 186 K CB -0.083 32.420 32.500 0.006 0.000 0.728 186 K HN 0.422 nan 8.250 nan 0.000 0.452 187 K N 0.604 121.025 120.400 0.034 0.000 2.418 187 K HA 0.041 4.364 4.320 0.005 0.000 0.195 187 K C 0.831 177.466 176.600 0.059 0.000 1.035 187 K CA 0.106 56.410 56.287 0.029 0.000 1.003 187 K CB 0.402 32.905 32.500 0.005 0.000 0.793 187 K HN -0.060 nan 8.250 nan 0.000 0.494 188 S N 2.324 118.092 115.700 0.113 0.000 2.565 188 S HA 0.019 4.492 4.470 0.005 0.000 0.274 188 S C 0.504 175.160 174.600 0.093 0.000 1.309 188 S CA -0.702 57.590 58.200 0.153 0.000 1.043 188 S CB 0.958 64.356 63.200 0.329 0.000 0.939 188 S HN 0.264 nan 8.310 nan 0.000 0.504 189 D N 2.876 123.307 120.400 0.052 0.000 2.349 189 D HA 0.040 4.683 4.640 0.005 0.000 0.224 189 D C 0.450 176.714 176.300 -0.061 0.000 1.029 189 D CA 0.098 54.094 54.000 -0.008 0.000 0.879 189 D CB -0.332 40.465 40.800 -0.004 0.000 0.906 189 D HN 0.754 nan 8.370 nan 0.000 0.528 190 K N -0.878 119.491 120.400 -0.052 0.000 3.472 190 K HA -0.234 4.089 4.320 0.005 0.000 0.315 190 K C 0.322 176.881 176.600 -0.067 0.000 1.320 190 K CA 1.098 57.269 56.287 -0.192 0.000 0.962 190 K CB -1.470 30.721 32.500 -0.515 0.000 1.251 190 K HN 0.290 nan 8.250 nan 0.000 0.443 191 K N 1.233 121.626 120.400 -0.012 0.000 2.520 191 K HA 0.072 4.395 4.320 0.005 0.000 0.205 191 K C -0.205 176.402 176.600 0.010 0.000 1.035 191 K CA 0.268 56.550 56.287 -0.009 0.000 1.188 191 K CB 0.643 33.138 32.500 -0.009 0.000 0.894 191 K HN 0.087 nan 8.250 nan 0.000 0.497 192 T N 1.337 115.914 114.554 0.039 0.000 2.779 192 T HA 0.236 4.589 4.350 0.005 0.000 0.280 192 T C -0.339 174.366 174.700 0.008 0.000 0.987 192 T CA -0.758 61.361 62.100 0.032 0.000 0.966 192 T CB 1.542 70.450 68.868 0.066 0.000 0.933 192 T HN -0.019 nan 8.240 nan 0.000 0.442 193 K N 3.210 123.579 120.400 -0.051 0.000 2.349 193 K HA 0.355 4.678 4.320 0.005 0.000 0.288 193 K C -0.398 176.249 176.600 0.078 0.000 1.058 193 K CA -0.260 56.033 56.287 0.009 0.000 0.953 193 K CB 0.568 33.050 32.500 -0.031 0.000 0.997 193 K HN 0.449 nan 8.250 nan 0.000 0.477 194 L N 3.094 124.344 121.223 0.045 0.000 2.309 194 L HA 0.465 4.808 4.340 0.005 0.000 0.282 194 L C -0.705 176.312 176.870 0.246 0.000 1.036 194 L CA -0.871 53.938 54.840 -0.051 0.000 0.806 194 L CB 0.799 42.611 42.059 -0.412 0.000 1.220 194 L HN 0.649 nan 8.230 nan 0.000 0.429 195 W N 3.127 124.524 121.300 0.162 0.000 2.839 195 W HA 0.698 5.361 4.660 0.005 0.000 0.334 195 W C -1.149 175.518 176.519 0.248 0.000 1.064 195 W CA -0.396 57.082 57.345 0.222 0.000 1.236 195 W CB 1.832 31.417 29.460 0.209 0.000 1.405 195 W HN 0.525 nan 8.180 nan 0.000 0.478 196 A N 4.783 127.608 122.820 0.008 0.000 2.455 196 A HA 0.708 5.032 4.320 0.005 0.000 0.300 196 A C -2.482 175.076 177.584 -0.043 0.000 1.040 196 A CA -0.571 51.525 52.037 0.098 0.000 0.697 196 A CB 0.864 19.942 19.000 0.129 0.000 1.265 196 A HN 0.778 nan 8.150 nan 0.000 0.407 197 W N 1.852 123.174 121.300 0.036 0.000 2.844 197 W HA 0.654 5.317 4.660 0.005 0.000 0.340 197 W C -1.093 175.573 176.519 0.244 0.000 1.093 197 W CA -0.471 56.928 57.345 0.090 0.000 1.212 197 W CB 1.951 31.548 29.460 0.229 0.000 1.422 197 W HN 1.006 nan 8.180 nan 0.000 0.515 198 C N 4.492 123.287 119.300 -0.842 0.000 2.880 198 C HA 0.812 5.275 4.460 0.005 0.000 0.320 198 C C 0.613 174.565 174.990 -1.730 0.000 1.176 198 C CA -0.211 58.219 59.018 -0.980 0.000 1.390 198 C CB 0.523 28.154 27.740 -0.182 0.000 1.846 198 C HN 0.998 nan 8.230 nan 0.000 0.478 199 G N 2.600 110.474 108.800 -1.544 0.000 2.442 199 G HA2 0.299 4.262 3.960 0.005 0.000 0.249 199 G HA3 0.299 4.262 3.960 0.005 0.000 0.249 199 G C 0.418 174.835 174.900 -0.805 0.000 1.263 199 G CA -0.061 44.456 45.100 -0.971 0.000 0.846 199 G HN 0.925 nan 8.290 nan 0.000 0.555 200 E N 0.842 120.573 120.200 -0.782 0.000 2.478 200 E HA -0.063 4.290 4.350 0.005 0.000 0.198 200 E C 1.275 177.498 176.600 -0.628 0.000 1.046 200 E CA 0.591 56.325 56.400 -1.111 0.000 0.870 200 E CB 0.296 29.549 29.700 -0.744 0.000 0.818 200 E HN 0.487 nan 8.360 nan 0.000 0.527 201 Q N 0.306 119.875 119.800 -0.385 0.000 2.179 201 Q HA 0.093 4.437 4.340 0.005 0.000 0.213 201 Q C -0.481 175.441 176.000 -0.129 0.000 0.833 201 Q CA -0.004 55.685 55.803 -0.189 0.000 0.990 201 Q CB 0.754 29.418 28.738 -0.123 0.000 1.132 201 Q HN 0.054 nan 8.270 nan 0.000 0.493 202 D N -0.417 119.858 120.400 -0.207 0.000 2.302 202 D HA -0.007 4.636 4.640 0.005 0.000 0.248 202 D C 0.615 176.843 176.300 -0.119 0.000 1.094 202 D CA -0.343 53.543 54.000 -0.190 0.000 0.897 202 D CB 0.764 41.411 40.800 -0.254 0.000 1.200 202 D HN 0.162 nan 8.370 nan 0.000 0.429 203 F N 2.103 122.043 119.950 -0.016 0.000 2.408 203 F HA 0.017 4.547 4.527 0.005 0.000 0.300 203 F C 1.378 177.080 175.800 -0.163 0.000 1.090 203 F CA 0.335 58.321 58.000 -0.023 0.000 1.427 203 F CB -0.450 38.574 39.000 0.041 0.000 1.070 203 F HN 0.214 nan 8.300 nan 0.000 0.549 204 L N -0.903 120.039 121.223 -0.469 0.000 2.628 204 L HA 0.056 4.399 4.340 0.005 0.000 0.229 204 L C 1.944 178.685 176.870 -0.215 0.000 1.137 204 L CA -0.220 54.340 54.840 -0.467 0.000 0.909 204 L CB -0.686 41.017 42.059 -0.593 0.000 1.137 204 L HN 0.123 nan 8.230 nan 0.000 0.470 205 Y N 1.707 121.856 120.300 -0.251 0.000 2.128 205 Y HA -0.270 4.283 4.550 0.005 0.000 0.284 205 Y C 2.444 178.249 175.900 -0.159 0.000 1.154 205 Y CA 1.677 59.654 58.100 -0.204 0.000 1.149 205 Y CB 0.162 38.507 38.460 -0.191 0.000 0.976 205 Y HN 0.173 nan 8.280 nan 0.000 0.505 206 E N -0.009 120.071 120.200 -0.200 0.000 2.150 206 E HA -0.126 4.228 4.350 0.005 0.000 0.193 206 E C 2.410 178.873 176.600 -0.229 0.000 0.985 206 E CA 0.999 57.239 56.400 -0.266 0.000 0.814 206 E CB -0.675 28.947 29.700 -0.130 0.000 0.752 206 E HN 0.539 nan 8.360 nan 0.000 0.466 207 A N 1.862 124.560 122.820 -0.204 0.000 1.902 207 A HA -0.189 4.134 4.320 0.005 0.000 0.217 207 A C 2.028 179.459 177.584 -0.256 0.000 1.181 207 A CA 1.347 53.246 52.037 -0.230 0.000 0.623 207 A CB -0.486 18.323 19.000 -0.318 0.000 0.818 207 A HN 0.186 nan 8.150 nan 0.000 0.443 208 N N 0.307 118.840 118.700 -0.278 0.000 2.058 208 N HA -0.161 4.582 4.740 0.005 0.000 0.191 208 N C 1.360 176.599 175.510 -0.452 0.000 1.037 208 N CA 1.501 54.351 53.050 -0.333 0.000 0.848 208 N CB -0.393 37.964 38.487 -0.217 0.000 1.021 208 N HN 0.442 nan 8.380 nan 0.000 0.422 209 N N 1.627 120.081 118.700 -0.409 0.000 2.094 209 N HA -0.167 4.576 4.740 0.005 0.000 0.191 209 N C 1.857 177.205 175.510 -0.270 0.000 1.023 209 N CA 0.689 53.520 53.050 -0.364 0.000 0.857 209 N CB -0.636 37.603 38.487 -0.413 0.000 1.013 209 N HN 0.221 nan 8.380 nan 0.000 0.426 210 L N 0.856 121.946 121.223 -0.221 0.000 2.005 210 L HA 0.017 4.360 4.340 0.005 0.000 0.207 210 L C 2.122 178.922 176.870 -0.117 0.000 1.072 210 L CA 1.750 56.507 54.840 -0.137 0.000 0.744 210 L CB -0.950 41.049 42.059 -0.099 0.000 0.895 210 L HN 0.135 nan 8.230 nan 0.000 0.433 211 A N -1.105 121.633 122.820 -0.136 0.000 1.933 211 A HA -0.126 4.197 4.320 0.005 0.000 0.218 211 A C 2.251 179.768 177.584 -0.111 0.000 1.175 211 A CA 1.928 53.914 52.037 -0.085 0.000 0.628 211 A CB -1.097 17.863 19.000 -0.067 0.000 0.814 211 A HN 0.329 nan 8.150 nan 0.000 0.444 212 V N 0.272 120.051 119.914 -0.226 0.000 2.295 212 V HA -0.278 3.846 4.120 0.005 0.000 0.246 212 V C 2.540 178.568 176.094 -0.111 0.000 1.049 212 V CA 2.393 64.554 62.300 -0.232 0.000 1.024 212 V CB -0.663 30.825 31.823 -0.558 0.000 0.648 212 V HN 0.708 nan 8.190 nan 0.000 0.447 213 K N 0.167 120.502 120.400 -0.109 0.000 2.044 213 K HA -0.259 4.064 4.320 0.005 0.000 0.210 213 K C 2.042 178.633 176.600 -0.016 0.000 1.049 213 K CA 2.114 58.374 56.287 -0.045 0.000 0.927 213 K CB -0.207 32.261 32.500 -0.052 0.000 0.713 213 K HN 0.429 nan 8.250 nan 0.000 0.443 214 N N 0.855 119.541 118.700 -0.023 0.000 2.084 214 N HA -0.135 4.608 4.740 0.005 0.000 0.190 214 N C 1.895 177.422 175.510 0.028 0.000 1.030 214 N CA 1.172 54.224 53.050 0.003 0.000 0.849 214 N CB -0.293 38.193 38.487 -0.000 0.000 1.012 214 N HN 0.194 nan 8.380 nan 0.000 0.423 215 L N 1.049 122.274 121.223 0.003 0.000 2.083 215 L HA -0.114 4.230 4.340 0.005 0.000 0.209 215 L C 2.215 179.192 176.870 0.178 0.000 1.083 215 L CA 1.110 55.965 54.840 0.025 0.000 0.752 215 L CB -0.243 41.741 42.059 -0.125 0.000 0.899 215 L HN 0.136 nan 8.230 nan 0.000 0.433 216 K N 0.255 120.713 120.400 0.098 0.000 2.026 216 K HA -0.247 4.076 4.320 0.005 0.000 0.208 216 K C 2.168 178.821 176.600 0.089 0.000 1.048 216 K CA 1.492 57.838 56.287 0.098 0.000 0.929 216 K CB -0.124 32.412 32.500 0.059 0.000 0.713 216 K HN 0.118 nan 8.250 nan 0.000 0.439 217 K N 1.269 121.711 120.400 0.069 0.000 2.103 217 K HA -0.114 4.209 4.320 0.005 0.000 0.207 217 K C 1.720 178.362 176.600 0.070 0.000 1.048 217 K CA 1.083 57.402 56.287 0.053 0.000 0.930 217 K CB -0.004 32.518 32.500 0.037 0.000 0.716 217 K HN 0.065 nan 8.250 nan 0.000 0.444 218 L N -0.586 120.718 121.223 0.135 0.000 2.610 218 L HA 0.100 4.443 4.340 0.005 0.000 0.232 218 L C 1.027 177.934 176.870 0.061 0.000 1.149 218 L CA 0.542 55.484 54.840 0.170 0.000 0.872 218 L CB 0.097 42.363 42.059 0.344 0.000 0.992 218 L HN 0.609 nan 8.230 nan 0.000 0.447 219 G N -0.721 108.102 108.800 0.038 0.000 2.134 219 G HA2 -0.257 3.706 3.960 0.005 0.000 0.209 219 G HA3 -0.257 3.706 3.960 0.005 0.000 0.209 219 G C 0.007 174.773 174.900 -0.224 0.000 0.993 219 G CA -0.636 44.399 45.100 -0.109 0.000 0.669 219 G HN 0.131 nan 8.290 nan 0.000 0.519 220 F N 0.817 120.751 119.950 -0.027 0.000 2.375 220 F HA 0.481 5.011 4.527 0.006 0.000 0.333 220 F C 0.780 176.564 175.800 -0.027 0.000 1.104 220 F CA -0.612 57.364 58.000 -0.040 0.000 1.149 220 F CB 0.995 39.955 39.000 -0.066 0.000 1.190 220 F HN -0.005 nan 8.300 nan 0.000 0.533 221 D N 2.750 123.231 120.400 0.136 0.000 2.422 221 D HA 0.231 4.874 4.640 0.005 0.000 0.227 221 D C -1.098 175.268 176.300 0.110 0.000 1.190 221 D CA 0.131 54.187 54.000 0.092 0.000 0.905 221 D CB 0.369 41.204 40.800 0.059 0.000 1.034 221 D HN 0.140 nan 8.370 nan 0.000 0.507 222 V N 3.705 123.683 119.914 0.107 0.000 2.407 222 V HA 0.302 4.426 4.120 0.005 0.000 0.291 222 V C 0.402 176.559 176.094 0.105 0.000 1.018 222 V CA -0.749 61.611 62.300 0.100 0.000 0.842 222 V CB 1.856 33.727 31.823 0.080 0.000 0.996 222 V HN 0.403 nan 8.190 nan 0.000 0.426 223 T N 5.526 120.142 114.554 0.103 0.000 2.781 223 T HA 0.408 4.762 4.350 0.005 0.000 0.305 223 T C -0.923 173.718 174.700 -0.100 0.000 1.001 223 T CA -0.093 62.022 62.100 0.025 0.000 0.950 223 T CB 0.090 69.000 68.868 0.069 0.000 0.955 223 T HN 0.514 nan 8.240 nan 0.000 0.471 224 Y N 3.712 123.906 120.300 -0.178 0.000 2.335 224 Y HA 0.574 5.128 4.550 0.006 0.000 0.338 224 Y C -0.085 175.698 175.900 -0.194 0.000 0.977 224 Y CA -1.539 56.447 58.100 -0.190 0.000 1.114 224 Y CB 1.109 39.536 38.460 -0.055 0.000 1.182 224 Y HN 0.634 nan 8.280 nan 0.000 0.463 225 S N 4.688 120.055 115.700 -0.554 0.000 2.568 225 S HA 0.854 5.327 4.470 0.005 0.000 0.293 225 S C -1.568 172.653 174.600 -0.631 0.000 1.089 225 S CA -0.687 57.192 58.200 -0.535 0.000 0.945 225 S CB 2.069 65.167 63.200 -0.170 0.000 1.077 225 S HN 0.882 nan 8.310 nan 0.000 0.485 226 H N -1.568 117.254 119.070 -0.413 0.000 3.046 226 H HA 0.850 5.409 4.556 0.005 0.000 0.363 226 H C -0.724 174.516 175.328 -0.146 0.000 1.203 226 H CA -0.529 55.221 56.048 -0.496 0.000 1.169 226 H CB 1.176 30.642 29.762 -0.493 0.000 1.851 226 H HN 0.979 nan 8.280 nan 0.000 0.546 227 S N 0.845 116.580 115.700 0.058 0.000 2.703 227 S HA 0.771 5.245 4.470 0.005 0.000 0.273 227 S C -0.634 173.997 174.600 0.051 0.000 1.178 227 S CA -0.888 57.398 58.200 0.143 0.000 0.838 227 S CB 0.668 64.046 63.200 0.297 0.000 1.178 227 S HN 1.326 nan 8.310 nan 0.000 0.494 228 A N -0.112 122.742 122.820 0.057 0.000 2.546 228 A HA 0.610 4.934 4.320 0.005 0.000 0.243 228 A C 0.871 178.432 177.584 -0.038 0.000 1.063 228 A CA 0.687 52.719 52.037 -0.009 0.000 0.757 228 A CB -1.086 17.938 19.000 0.041 0.000 0.991 228 A HN 2.301 nan 8.150 nan 0.000 0.503 229 G N 0.658 109.310 108.800 -0.246 0.000 2.358 229 G HA2 0.581 4.544 3.960 0.005 0.000 0.301 229 G HA3 0.581 4.544 3.960 0.005 0.000 0.301 229 G C -0.600 173.988 174.900 -0.521 0.000 1.539 229 G CA 0.098 44.781 45.100 -0.696 0.000 0.893 229 G HN 1.683 nan 8.290 nan 0.000 0.636 230 T N -2.487 111.726 114.554 -0.569 0.000 2.762 230 T HA 0.602 4.956 4.350 0.005 0.000 0.272 230 T C -0.123 174.534 174.700 -0.071 0.000 0.982 230 T CA -0.603 61.398 62.100 -0.165 0.000 1.013 230 T CB 1.801 70.678 68.868 0.015 0.000 1.309 230 T HN 0.734 nan 8.240 nan 0.000 0.572 231 H N 1.309 120.349 119.070 -0.050 0.000 2.855 231 H HA 0.409 4.968 4.556 0.005 0.000 0.238 231 H C -0.485 174.731 175.328 -0.187 0.000 1.847 231 H CA 0.040 56.108 56.048 0.034 0.000 1.368 231 H CB -0.414 29.378 29.762 0.051 0.000 1.758 231 H HN 0.354 nan 8.280 nan 0.000 0.546 232 E N 1.337 121.087 120.200 -0.750 0.000 2.367 232 E HA -0.035 4.318 4.350 0.005 0.000 0.273 232 E C 0.061 175.764 176.600 -1.496 0.000 0.903 232 E CA -0.675 55.238 56.400 -0.813 0.000 0.764 232 E CB 0.554 30.180 29.700 -0.123 0.000 1.252 232 E HN 0.542 nan 8.360 nan 0.000 0.446 233 W N 0.337 121.097 121.300 -0.900 0.000 2.350 233 W HA -0.226 4.437 4.660 0.005 0.000 0.289 233 W C 2.083 178.359 176.519 -0.405 0.000 1.215 233 W CA 1.036 58.080 57.345 -0.501 0.000 1.236 233 W CB -0.248 29.113 29.460 -0.165 0.000 1.130 233 W HN 0.750 nan 8.180 nan 0.000 0.541 234 Y N -0.325 119.788 120.300 -0.312 0.000 2.114 234 Y HA -0.396 4.158 4.550 0.005 0.000 0.282 234 Y C 1.991 177.577 175.900 -0.522 0.000 1.165 234 Y CA 2.049 59.892 58.100 -0.430 0.000 1.148 234 Y CB -1.066 37.017 38.460 -0.627 0.000 0.972 234 Y HN 0.018 nan 8.280 nan 0.000 0.504 235 Y N -1.715 118.317 120.300 -0.447 0.000 2.220 235 Y HA -0.207 4.346 4.550 0.005 0.000 0.291 235 Y C 2.215 177.803 175.900 -0.520 0.000 1.129 235 Y CA 1.229 58.982 58.100 -0.579 0.000 1.161 235 Y CB -1.040 37.195 38.460 -0.375 0.000 0.997 235 Y HN 0.171 nan 8.280 nan 0.000 0.522 236 W N 0.676 121.877 121.300 -0.165 0.000 2.358 236 W HA -0.134 4.530 4.660 0.006 0.000 0.303 236 W C 2.373 178.725 176.519 -0.279 0.000 1.208 236 W CA 1.251 58.441 57.345 -0.257 0.000 1.274 236 W CB -1.216 28.071 29.460 -0.289 0.000 1.138 236 W HN 0.253 nan 8.180 nan 0.000 0.515 237 E N 0.884 121.123 120.200 0.065 0.000 2.058 237 E HA -0.213 4.140 4.350 0.005 0.000 0.194 237 E C 2.149 178.643 176.600 -0.176 0.000 0.997 237 E CA 1.601 58.029 56.400 0.046 0.000 0.801 237 E CB 0.022 29.734 29.700 0.021 0.000 0.746 237 E HN -0.122 nan 8.360 nan 0.000 0.450 238 K N 0.180 120.363 120.400 -0.361 0.000 2.063 238 K HA -0.146 4.177 4.320 0.005 0.000 0.208 238 K C 2.152 178.558 176.600 -0.323 0.000 1.048 238 K CA 1.106 57.167 56.287 -0.376 0.000 0.928 238 K CB -0.211 31.974 32.500 -0.526 0.000 0.713 238 K HN 0.253 nan 8.250 nan 0.000 0.442 239 Q N 0.468 120.021 119.800 -0.412 0.000 2.245 239 Q HA -0.039 4.304 4.340 0.005 0.000 0.201 239 Q C 2.146 177.888 176.000 -0.430 0.000 0.955 239 Q CA 0.443 56.050 55.803 -0.326 0.000 0.870 239 Q CB -0.395 28.202 28.738 -0.235 0.000 0.945 239 Q HN 0.185 nan 8.270 nan 0.000 0.461 240 L N 1.608 122.422 121.223 -0.682 0.000 2.042 240 L HA -0.178 4.165 4.340 0.005 0.000 0.210 240 L C 1.842 178.536 176.870 -0.293 0.000 1.076 240 L CA 1.844 56.413 54.840 -0.452 0.000 0.749 240 L CB -0.411 41.468 42.059 -0.299 0.000 0.893 240 L HN 0.137 nan 8.230 nan 0.000 0.432 241 E N -0.889 119.154 120.200 -0.262 0.000 2.058 241 E HA -0.224 4.130 4.350 0.005 0.000 0.194 241 E C 2.126 178.589 176.600 -0.228 0.000 0.997 241 E CA 1.776 58.034 56.400 -0.237 0.000 0.801 241 E CB -0.354 29.304 29.700 -0.069 0.000 0.746 241 E HN 0.441 nan 8.360 nan 0.000 0.450 242 V N 1.235 121.062 119.914 -0.145 0.000 2.287 242 V HA -0.263 3.861 4.120 0.005 0.000 0.248 242 V C 2.080 178.042 176.094 -0.220 0.000 1.053 242 V CA 1.864 64.128 62.300 -0.059 0.000 1.027 242 V CB -0.617 31.291 31.823 0.141 0.000 0.646 242 V HN 0.232 nan 8.190 nan 0.000 0.447 243 F N 0.769 120.320 119.950 -0.665 0.000 2.120 243 F HA -0.203 4.327 4.527 0.005 0.000 0.300 243 F C 2.059 177.477 175.800 -0.637 0.000 1.095 243 F CA 1.571 58.996 58.000 -0.958 0.000 1.249 243 F CB -0.505 37.938 39.000 -0.929 0.000 0.995 243 F HN 0.036 nan 8.300 nan 0.000 0.480 244 L N 0.015 120.766 121.223 -0.786 0.000 2.127 244 L HA -0.251 4.092 4.340 0.005 0.000 0.211 244 L C 2.510 178.964 176.870 -0.692 0.000 1.089 244 L CA 1.864 56.118 54.840 -0.977 0.000 0.757 244 L CB -1.422 39.783 42.059 -1.424 0.000 0.899 244 L HN 0.366 nan 8.230 nan 0.000 0.434 245 T N -4.444 109.866 114.554 -0.407 0.000 3.007 245 T HA -0.137 4.216 4.350 0.005 0.000 0.270 245 T C 1.675 176.248 174.700 -0.212 0.000 1.107 245 T CA 1.314 63.330 62.100 -0.140 0.000 1.118 245 T CB -0.583 68.291 68.868 0.010 0.000 0.889 245 T HN 0.484 nan 8.240 nan 0.000 0.506 246 T N -0.471 113.857 114.554 -0.375 0.000 3.081 246 T HA 0.373 4.727 4.350 0.005 0.000 0.250 246 T C 0.584 174.965 174.700 -0.531 0.000 1.100 246 T CA -0.438 61.477 62.100 -0.309 0.000 1.038 246 T CB -0.478 68.290 68.868 -0.167 0.000 0.962 246 T HN 0.395 nan 8.240 nan 0.000 0.516 247 L N 2.329 123.092 121.223 -0.767 0.000 2.357 247 L HA 0.416 4.759 4.340 0.005 0.000 0.273 247 L C -1.876 174.667 176.870 -0.545 0.000 1.080 247 L CA -2.660 51.573 54.840 -1.012 0.000 0.803 247 L CB 0.951 42.202 42.059 -1.347 0.000 1.174 247 L HN -0.074 nan 8.230 nan 0.000 0.443 248 P HA 0.076 nan 4.420 nan 0.000 0.225 248 P C 0.314 177.584 177.300 -0.050 0.000 1.768 248 P CA 0.389 63.422 63.100 -0.113 0.000 0.943 248 P CB -0.409 31.312 31.700 0.034 0.000 1.936 249 I N -4.591 115.918 120.570 -0.101 0.000 4.442 249 I HA 0.306 4.479 4.170 0.005 0.000 0.331 249 I C -0.597 175.512 176.117 -0.013 0.000 1.364 249 I CA -0.337 60.943 61.300 -0.033 0.000 1.207 249 I CB -0.077 37.896 38.000 -0.044 0.000 1.298 249 I HN -0.242 nan 8.210 nan 0.000 0.463 250 D N 2.650 123.035 120.400 -0.025 0.000 2.686 250 D HA -0.261 4.382 4.640 0.005 0.000 0.235 250 D C -0.181 176.119 176.300 0.001 0.000 1.160 250 D CA 0.912 54.903 54.000 -0.016 0.000 0.645 250 D CB -1.217 39.568 40.800 -0.025 0.000 1.039 250 D HN 0.508 nan 8.370 nan 0.000 0.423 251 F N 1.151 121.022 119.950 -0.132 0.000 2.563 251 F HA 0.121 4.652 4.527 0.006 0.000 0.363 251 F C 0.743 176.484 175.800 -0.098 0.000 1.123 251 F CA 0.043 57.966 58.000 -0.128 0.000 1.307 251 F CB 0.574 39.468 39.000 -0.176 0.000 1.115 251 F HN -0.234 nan 8.300 nan 0.000 0.592 252 K N 7.811 127.625 120.400 -0.976 0.000 2.339 252 K HA 0.610 4.933 4.320 0.005 0.000 0.264 252 K C -1.328 174.792 176.600 -0.800 0.000 0.986 252 K CA -0.650 55.233 56.287 -0.674 0.000 0.866 252 K CB 1.743 34.002 32.500 -0.403 0.000 1.103 252 K HN 0.601 nan 8.250 nan 0.000 0.441 253 L N 0.000 120.980 121.223 -0.405 0.000 2.949 253 L HA 0.000 4.343 4.340 0.005 0.000 0.249 253 L CA 0.000 54.719 54.840 -0.201 0.000 0.813 253 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502