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 2erj_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLPLPEVQcF VFNVEYMNcT WQSSSEPQPT NLTLHYWYKN SDNDKVQKcS DATA SEQUENCE HYLFSEEITS GcQLQKKEIH LYQTFVVQLQ DPREPRRQAT QMLKLQNLVI DATA SEQUENCE PWAPENLTLH KLSESQLELN WNNRFLNHcL EHLVQYRTDW DHSWTEQSVD DATA SEQUENCE YRHKFSLPSV DGQKRYTFRV RSRFNPLcGS AQHWSEWSHP IHWGS 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.697 174.700 -0.006 0.000 1.109 32 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 32 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 33 L N -0.029 121.189 121.223 -0.008 0.000 2.420 33 L HA 0.511 4.802 4.340 -0.082 0.000 0.260 33 L C -2.956 173.906 176.870 -0.012 0.000 1.508 33 L CA -1.624 53.211 54.840 -0.008 0.000 0.835 33 L CB -0.414 41.640 42.059 -0.009 0.000 1.018 33 L HN 0.263 nan 8.230 nan 0.000 0.520 34 P HA 0.201 nan 4.420 nan 0.000 0.266 34 P C -0.520 176.767 177.300 -0.021 0.000 1.186 34 P CA 0.385 63.477 63.100 -0.014 0.000 0.767 34 P CB 0.729 32.425 31.700 -0.005 0.000 0.820 35 L N 4.331 125.533 121.223 -0.035 0.000 2.334 35 L HA 0.427 4.718 4.340 -0.082 0.000 0.276 35 L C -1.973 174.869 176.870 -0.046 0.000 1.014 35 L CA -2.258 52.548 54.840 -0.057 0.000 0.815 35 L CB 1.359 43.362 42.059 -0.093 0.000 1.268 35 L HN 0.283 nan 8.230 nan 0.000 0.428 36 P HA -0.087 nan 4.420 nan 0.000 0.263 36 P C -0.541 176.768 177.300 0.014 0.000 1.168 36 P CA 0.160 63.274 63.100 0.022 0.000 0.759 36 P CB 0.364 32.113 31.700 0.082 0.000 0.782 37 E N 2.132 122.358 120.200 0.044 0.000 2.344 37 E HA 0.104 4.405 4.350 -0.082 0.000 0.270 37 E C -0.673 175.978 176.600 0.086 0.000 1.021 37 E CA -0.367 56.053 56.400 0.034 0.000 0.887 37 E CB 0.587 30.303 29.700 0.027 0.000 0.997 37 E HN 0.113 nan 8.360 nan 0.000 0.429 38 V N 5.103 125.053 119.914 0.060 0.000 2.546 38 V HA 0.099 4.169 4.120 -0.082 0.000 0.284 38 V C 0.213 176.324 176.094 0.027 0.000 1.050 38 V CA -0.220 62.155 62.300 0.125 0.000 0.981 38 V CB 1.464 33.351 31.823 0.106 0.000 0.990 38 V HN 0.676 nan 8.190 nan 0.000 0.474 39 Q N 2.836 122.640 119.800 0.007 0.000 2.316 39 Q HA 0.480 4.771 4.340 -0.082 0.000 0.264 39 Q C -1.364 174.467 176.000 -0.282 0.000 0.987 39 Q CA -0.411 55.281 55.803 -0.185 0.000 0.852 39 Q CB 2.163 30.803 28.738 -0.162 0.000 1.287 39 Q HN 0.764 nan 8.270 nan 0.000 0.448 40 c N 2.832 121.139 118.600 -0.488 0.000 2.408 40 c HA 0.688 5.209 4.570 -0.082 0.000 0.321 40 c C -0.817 172.768 174.090 -0.841 0.000 1.245 40 c CA -0.737 55.297 56.329 -0.491 0.000 1.523 40 c CB -0.020 42.301 42.510 -0.315 0.000 2.178 40 c HN 0.651 nan 8.230 nan 0.000 0.488 41 F N 1.752 121.506 119.950 -0.327 0.000 2.529 41 F HA 0.534 5.015 4.527 -0.076 0.000 0.320 41 F C -0.039 175.260 175.800 -0.834 0.000 1.118 41 F CA -0.877 56.760 58.000 -0.605 0.000 0.915 41 F CB 1.449 39.993 39.000 -0.761 0.000 1.161 41 F HN 0.225 nan 8.300 nan 0.000 0.445 42 V N 4.222 123.766 119.914 -0.618 0.000 2.364 42 V HA 0.238 4.308 4.120 -0.082 0.000 0.272 42 V C -0.540 175.044 176.094 -0.849 0.000 1.036 42 V CA -0.606 61.301 62.300 -0.656 0.000 0.880 42 V CB 0.395 31.887 31.823 -0.552 0.000 0.991 42 V HN 0.445 nan 8.190 nan 0.000 0.460 43 F N 4.555 124.095 119.950 -0.684 0.000 2.377 43 F HA 0.346 4.821 4.527 -0.087 0.000 0.360 43 F C 1.123 176.312 175.800 -1.018 0.000 1.147 43 F CA -0.552 56.893 58.000 -0.925 0.000 1.170 43 F CB -0.227 38.118 39.000 -1.091 0.000 1.339 43 F HN 0.683 nan 8.300 nan 0.000 0.552 44 N N 1.620 119.815 118.700 -0.842 0.000 2.721 44 N HA -0.233 4.458 4.740 -0.082 0.000 0.249 44 N C 0.231 175.464 175.510 -0.461 0.000 1.072 44 N CA 0.907 53.517 53.050 -0.733 0.000 0.710 44 N CB -0.780 37.018 38.487 -1.148 0.000 0.993 44 N HN 0.406 nan 8.380 nan 0.000 0.547 45 V N -1.837 117.788 119.914 -0.482 0.000 3.669 45 V HA -0.364 3.707 4.120 -0.082 0.000 0.202 45 V C 1.397 177.350 176.094 -0.235 0.000 0.483 45 V CA 2.211 64.295 62.300 -0.361 0.000 1.003 45 V CB -1.786 29.854 31.823 -0.306 0.000 1.111 45 V HN 0.676 nan 8.190 nan 0.000 1.168 46 E N -1.174 118.910 120.200 -0.193 0.000 2.307 46 E HA 0.297 4.598 4.350 -0.082 0.000 0.195 46 E C 0.403 177.120 176.600 0.196 0.000 0.975 46 E CA 1.127 57.542 56.400 0.024 0.000 0.878 46 E CB 0.542 30.375 29.700 0.221 0.000 0.845 46 E HN 0.964 nan 8.360 nan 0.000 0.488 47 Y N -2.013 118.274 120.300 -0.022 0.000 2.852 47 Y HA 0.486 4.987 4.550 -0.082 0.000 0.350 47 Y C -1.506 174.387 175.900 -0.012 0.000 1.272 47 Y CA -1.554 56.544 58.100 -0.004 0.000 1.086 47 Y CB 0.943 39.445 38.460 0.070 0.000 1.408 47 Y HN -0.197 nan 8.280 nan 0.000 0.447 48 M N 2.509 122.200 119.600 0.152 0.000 2.386 48 M HA 0.568 4.999 4.480 -0.082 0.000 0.293 48 M C -2.354 174.047 176.300 0.168 0.000 1.120 48 M CA -0.588 54.700 55.300 -0.021 0.000 0.909 48 M CB 1.857 34.312 32.600 -0.242 0.000 1.661 48 M HN 0.737 nan 8.290 nan 0.000 0.452 49 N N 3.188 122.008 118.700 0.201 0.000 2.408 49 N HA 0.513 5.203 4.740 -0.082 0.000 0.280 49 N C -1.698 173.836 175.510 0.040 0.000 1.002 49 N CA -0.291 52.877 53.050 0.196 0.000 0.907 49 N CB 1.593 40.314 38.487 0.390 0.000 1.161 49 N HN 0.619 nan 8.380 nan 0.000 0.488 50 c N 1.274 119.870 118.600 -0.007 0.000 2.379 50 c HA 0.820 5.341 4.570 -0.082 0.000 0.323 50 c C 0.536 174.599 174.090 -0.044 0.000 1.262 50 c CA -0.679 55.649 56.329 -0.003 0.000 1.581 50 c CB 0.393 42.943 42.510 0.067 0.000 2.221 50 c HN 0.819 nan 8.230 nan 0.000 0.497 51 T N -0.255 114.284 114.554 -0.025 0.000 2.883 51 T HA 0.895 5.196 4.350 -0.082 0.000 0.296 51 T C -1.309 173.438 174.700 0.077 0.000 1.117 51 T CA -0.567 61.415 62.100 -0.196 0.000 1.006 51 T CB 1.568 70.343 68.868 -0.154 0.000 1.191 51 T HN 1.027 nan 8.240 nan 0.000 0.508 52 W N 0.000 121.303 121.300 0.005 0.000 3.213 52 W HA 0.681 5.292 4.660 -0.082 0.000 0.318 52 W C -1.282 175.245 176.519 0.013 0.000 1.248 52 W CA -1.180 56.169 57.345 0.005 0.000 1.187 52 W CB 1.371 30.831 29.460 0.000 0.000 1.403 52 W HN 0.884 nan 8.180 nan 0.000 0.556 53 Q N 1.570 121.497 119.800 0.211 0.000 2.368 53 Q HA 0.384 4.675 4.340 -0.082 0.000 0.256 53 Q C 0.466 176.602 176.000 0.227 0.000 0.980 53 Q CA -0.006 55.879 55.803 0.135 0.000 0.887 53 Q CB 1.924 30.710 28.738 0.080 0.000 1.221 53 Q HN 0.634 nan 8.270 nan 0.000 0.458 54 S N 1.764 117.615 115.700 0.252 0.000 2.446 54 S HA -0.081 4.340 4.470 -0.082 0.000 0.225 54 S C 1.502 176.186 174.600 0.141 0.000 1.016 54 S CA 1.005 59.365 58.200 0.267 0.000 0.943 54 S CB 0.014 63.407 63.200 0.322 0.000 0.786 54 S HN 0.824 nan 8.310 nan 0.000 0.508 55 S N 1.585 117.348 115.700 0.106 0.000 2.493 55 S HA -0.079 4.342 4.470 -0.082 0.000 0.243 55 S C 1.211 175.846 174.600 0.060 0.000 0.991 55 S CA 0.932 59.176 58.200 0.073 0.000 0.957 55 S CB -0.818 62.417 63.200 0.058 0.000 0.756 55 S HN 0.563 nan 8.310 nan 0.000 0.521 56 S N 0.614 116.353 115.700 0.064 0.000 3.456 56 S HA 0.453 4.873 4.470 -0.082 0.000 0.229 56 S C -0.362 174.262 174.600 0.041 0.000 1.416 56 S CA -0.644 57.585 58.200 0.049 0.000 1.197 56 S CB -0.679 62.551 63.200 0.050 0.000 1.201 56 S HN 0.563 nan 8.310 nan 0.000 0.479 57 E N 0.806 121.029 120.200 0.039 0.000 2.522 57 E HA 0.288 4.589 4.350 -0.082 0.000 0.315 57 E C -2.956 173.662 176.600 0.029 0.000 0.917 57 E CA -1.282 55.136 56.400 0.030 0.000 0.796 57 E CB 1.254 30.971 29.700 0.028 0.000 1.323 57 E HN 0.212 nan 8.360 nan 0.000 0.397 58 P HA -0.110 nan 4.420 nan 0.000 0.266 58 P C -0.952 176.361 177.300 0.021 0.000 1.180 58 P CA 0.532 63.644 63.100 0.021 0.000 0.765 58 P CB 0.439 32.149 31.700 0.016 0.000 0.806 59 Q N -0.759 119.055 119.800 0.022 0.000 2.389 59 Q HA -0.125 4.166 4.340 -0.082 0.000 0.320 59 Q C -2.253 173.766 176.000 0.031 0.000 1.284 59 Q CA 0.012 55.829 55.803 0.023 0.000 0.829 59 Q CB -1.652 27.097 28.738 0.018 0.000 0.948 59 Q HN 0.423 nan 8.270 nan 0.000 0.310 60 P HA -0.008 nan 4.420 nan 0.000 0.260 60 P C -0.590 176.740 177.300 0.049 0.000 1.172 60 P CA 0.769 63.899 63.100 0.050 0.000 0.760 60 P CB 0.559 32.289 31.700 0.050 0.000 0.773 61 T N 2.647 117.237 114.554 0.059 0.000 2.881 61 T HA 0.233 4.533 4.350 -0.082 0.000 0.291 61 T C -0.076 174.661 174.700 0.062 0.000 0.990 61 T CA -0.693 61.436 62.100 0.047 0.000 0.976 61 T CB 0.461 69.345 68.868 0.027 0.000 0.970 61 T HN 0.106 nan 8.240 nan 0.000 0.438 62 N N 3.639 122.368 118.700 0.048 0.000 2.543 62 N HA 0.145 4.836 4.740 -0.082 0.000 0.289 62 N C -0.135 175.370 175.510 -0.008 0.000 1.223 62 N CA 0.035 53.102 53.050 0.029 0.000 1.080 62 N CB -0.314 38.184 38.487 0.018 0.000 1.450 62 N HN 0.562 nan 8.380 nan 0.000 0.501 63 L N 0.699 121.933 121.223 0.018 0.000 2.439 63 L HA 0.215 4.505 4.340 -0.082 0.000 0.269 63 L C 1.323 178.164 176.870 -0.047 0.000 1.179 63 L CA -0.224 54.581 54.840 -0.058 0.000 0.828 63 L CB 0.486 42.428 42.059 -0.195 0.000 1.106 63 L HN 0.319 nan 8.230 nan 0.000 0.467 64 T N 1.683 116.213 114.554 -0.040 0.000 2.888 64 T HA 0.639 4.939 4.350 -0.082 0.000 0.284 64 T C -0.812 173.933 174.700 0.075 0.000 1.017 64 T CA -0.794 61.349 62.100 0.072 0.000 1.022 64 T CB 1.754 70.672 68.868 0.083 0.000 1.013 64 T HN 0.489 nan 8.240 nan 0.000 0.465 65 L N 2.714 124.033 121.223 0.161 0.000 2.362 65 L HA 0.733 5.024 4.340 -0.082 0.000 0.275 65 L C -1.263 175.543 176.870 -0.108 0.000 0.998 65 L CA -0.587 54.283 54.840 0.051 0.000 0.820 65 L CB 1.349 43.494 42.059 0.144 0.000 1.270 65 L HN 0.912 nan 8.230 nan 0.000 0.415 66 H N 2.958 122.083 119.070 0.092 0.000 2.731 66 H HA 0.714 5.221 4.556 -0.082 0.000 0.368 66 H C -1.455 173.917 175.328 0.073 0.000 1.168 66 H CA -0.196 55.892 56.048 0.068 0.000 1.181 66 H CB 1.914 31.732 29.762 0.094 0.000 1.743 66 H HN 0.571 nan 8.280 nan 0.000 0.547 67 Y N -1.250 119.129 120.300 0.132 0.000 2.581 67 Y HA 0.570 5.071 4.550 -0.081 0.000 0.337 67 Y C -2.015 173.911 175.900 0.044 0.000 1.108 67 Y CA -1.827 56.134 58.100 -0.232 0.000 1.033 67 Y CB 0.993 39.149 38.460 -0.506 0.000 1.318 67 Y HN 0.874 nan 8.280 nan 0.000 0.459 68 W N 0.339 121.529 121.300 -0.184 0.000 3.074 68 W HA 0.758 5.370 4.660 -0.081 0.000 0.332 68 W C -2.639 173.771 176.519 -0.182 0.000 1.253 68 W CA -1.959 55.338 57.345 -0.080 0.000 1.180 68 W CB 0.857 30.285 29.460 -0.053 0.000 1.445 68 W HN 0.559 nan 8.180 nan 0.000 0.573 69 Y N 2.638 123.099 120.300 0.269 0.000 2.328 69 Y HA 0.369 4.869 4.550 -0.083 0.000 0.337 69 Y C 1.012 177.033 175.900 0.201 0.000 1.008 69 Y CA -0.804 57.391 58.100 0.160 0.000 1.129 69 Y CB 1.339 39.920 38.460 0.202 0.000 1.185 69 Y HN 0.143 nan 8.280 nan 0.000 0.476 70 K N 2.481 123.027 120.400 0.244 0.000 2.276 70 K HA 0.001 4.272 4.320 -0.082 0.000 0.259 70 K C 0.018 176.733 176.600 0.191 0.000 1.001 70 K CA -0.189 56.237 56.287 0.231 0.000 0.927 70 K CB 0.260 32.840 32.500 0.133 0.000 0.969 70 K HN 0.772 nan 8.250 nan 0.000 0.490 71 N N 1.306 120.099 118.700 0.156 0.000 2.725 71 N HA -0.209 4.481 4.740 -0.082 0.000 0.280 71 N C -0.813 174.749 175.510 0.088 0.000 1.017 71 N CA 0.856 53.968 53.050 0.102 0.000 0.813 71 N CB -0.499 38.034 38.487 0.077 0.000 0.931 71 N HN 0.467 nan 8.380 nan 0.000 0.570 72 S N -0.960 114.796 115.700 0.092 0.000 2.672 72 S HA 0.284 4.705 4.470 -0.082 0.000 0.271 72 S C -1.418 173.206 174.600 0.040 0.000 1.171 72 S CA -0.844 57.390 58.200 0.057 0.000 0.817 72 S CB 1.267 64.499 63.200 0.055 0.000 1.150 72 S HN 0.165 nan 8.310 nan 0.000 0.478 73 D N 1.934 122.336 120.400 0.002 0.000 2.423 73 D HA 0.179 4.770 4.640 -0.082 0.000 0.238 73 D C 0.050 176.358 176.300 0.013 0.000 1.142 73 D CA 0.909 54.906 54.000 -0.004 0.000 0.884 73 D CB -0.015 40.764 40.800 -0.034 0.000 1.199 73 D HN 0.588 nan 8.370 nan 0.000 0.438 74 N N 1.397 120.118 118.700 0.036 0.000 2.688 74 N HA -0.229 4.462 4.740 -0.082 0.000 0.258 74 N C -0.723 174.872 175.510 0.141 0.000 1.016 74 N CA 0.359 53.455 53.050 0.077 0.000 0.747 74 N CB -0.768 37.772 38.487 0.089 0.000 0.895 74 N HN 0.371 nan 8.380 nan 0.000 0.543 75 D N 0.266 120.733 120.400 0.112 0.000 3.038 75 D HA 0.090 4.680 4.640 -0.082 0.000 0.243 75 D C -0.220 176.103 176.300 0.039 0.000 1.245 75 D CA 0.046 54.130 54.000 0.141 0.000 0.871 75 D CB 0.111 40.972 40.800 0.102 0.000 1.089 75 D HN 0.338 nan 8.370 nan 0.000 0.464 76 K N -0.367 120.075 120.400 0.070 0.000 2.098 76 K HA 0.429 4.700 4.320 -0.082 0.000 0.258 76 K C -0.309 176.303 176.600 0.021 0.000 0.973 76 K CA -1.062 55.225 56.287 0.000 0.000 0.898 76 K CB 2.287 34.802 32.500 0.025 0.000 1.057 76 K HN -0.136 nan 8.250 nan 0.000 0.447 77 V N 2.696 122.563 119.914 -0.078 0.000 2.649 77 V HA 0.072 4.142 4.120 -0.082 0.000 0.292 77 V C -0.034 176.041 176.094 -0.031 0.000 1.055 77 V CA -0.376 61.900 62.300 -0.040 0.000 1.023 77 V CB 1.111 32.834 31.823 -0.166 0.000 0.992 77 V HN 0.626 nan 8.190 nan 0.000 0.480 78 Q N 3.123 122.846 119.800 -0.128 0.000 2.337 78 Q HA 0.466 4.757 4.340 -0.082 0.000 0.270 78 Q C -0.701 175.124 176.000 -0.291 0.000 1.043 78 Q CA -0.675 54.931 55.803 -0.328 0.000 0.794 78 Q CB 2.559 30.794 28.738 -0.839 0.000 1.281 78 Q HN 0.661 nan 8.270 nan 0.000 0.446 79 K N 0.208 120.543 120.400 -0.107 0.000 2.120 79 K HA 0.147 4.418 4.320 -0.082 0.000 0.245 79 K C 1.125 177.650 176.600 -0.125 0.000 1.024 79 K CA -0.327 55.875 56.287 -0.141 0.000 0.906 79 K CB 0.795 33.289 32.500 -0.009 0.000 1.051 79 K HN 0.723 nan 8.250 nan 0.000 0.491 80 c N 0.841 119.356 118.600 -0.141 0.000 2.466 80 c HA -0.139 4.382 4.570 -0.082 0.000 0.278 80 c C 1.980 176.020 174.090 -0.084 0.000 1.288 80 c CA 1.342 57.571 56.329 -0.166 0.000 1.722 80 c CB -1.269 40.804 42.510 -0.729 0.000 2.017 80 c HN 1.075 nan 8.230 nan 0.000 0.488 81 S N -1.646 114.041 115.700 -0.022 0.000 2.749 81 S HA -0.376 4.045 4.470 -0.082 0.000 0.265 81 S C 0.321 175.016 174.600 0.158 0.000 1.307 81 S CA 2.002 60.261 58.200 0.098 0.000 1.452 81 S CB -2.594 60.664 63.200 0.096 0.000 1.834 81 S HN 1.015 nan 8.310 nan 0.000 0.691 82 H N -0.195 118.822 119.070 -0.088 0.000 2.808 82 H HA 0.480 4.986 4.556 -0.083 0.000 0.268 82 H C -1.366 173.907 175.328 -0.092 0.000 1.306 82 H CA -0.811 55.223 56.048 -0.024 0.000 1.565 82 H CB 0.157 29.916 29.762 -0.006 0.000 1.632 82 H HN 0.405 nan 8.280 nan 0.000 0.525 83 Y N 2.997 123.350 120.300 0.088 0.000 2.313 83 Y HA 0.158 4.659 4.550 -0.082 0.000 0.332 83 Y C -0.227 175.547 175.900 -0.210 0.000 1.071 83 Y CA -0.513 57.511 58.100 -0.127 0.000 1.169 83 Y CB 0.881 39.220 38.460 -0.202 0.000 1.192 83 Y HN 0.485 nan 8.280 nan 0.000 0.487 84 L N 4.465 125.567 121.223 -0.202 0.000 2.312 84 L HA 0.379 4.669 4.340 -0.082 0.000 0.281 84 L C -0.777 175.901 176.870 -0.321 0.000 1.070 84 L CA -0.068 54.667 54.840 -0.176 0.000 0.805 84 L CB 0.096 42.016 42.059 -0.232 0.000 1.174 84 L HN 0.400 nan 8.230 nan 0.000 0.434 85 F N 0.527 120.453 119.950 -0.041 0.000 2.523 85 F HA 0.656 5.133 4.527 -0.083 0.000 0.329 85 F C 0.351 176.121 175.800 -0.050 0.000 1.061 85 F CA -0.608 57.374 58.000 -0.030 0.000 0.967 85 F CB 2.129 41.130 39.000 0.001 0.000 1.218 85 F HN 0.303 nan 8.300 nan 0.000 0.480 86 S N 1.095 116.879 115.700 0.140 0.000 2.673 86 S HA 0.369 4.789 4.470 -0.082 0.000 0.256 86 S C -0.942 173.714 174.600 0.095 0.000 1.141 86 S CA -0.536 57.708 58.200 0.073 0.000 1.109 86 S CB -0.107 63.092 63.200 -0.002 0.000 1.101 86 S HN 0.735 nan 8.310 nan 0.000 0.471 87 E N 3.076 123.328 120.200 0.087 0.000 2.553 87 E HA -0.184 4.116 4.350 -0.082 0.000 0.264 87 E C -0.155 176.498 176.600 0.087 0.000 1.068 87 E CA 0.770 57.211 56.400 0.068 0.000 0.774 87 E CB -1.770 27.962 29.700 0.053 0.000 1.349 87 E HN 0.908 nan 8.360 nan 0.000 0.404 88 E N -2.152 118.119 120.200 0.119 0.000 3.181 88 E HA -0.233 4.068 4.350 -0.082 0.000 0.293 88 E C -0.387 176.357 176.600 0.239 0.000 0.936 88 E CA 1.195 57.666 56.400 0.119 0.000 0.975 88 E CB -1.049 28.672 29.700 0.036 0.000 1.496 88 E HN 0.504 nan 8.360 nan 0.000 0.429 89 I N 0.845 121.596 120.570 0.301 0.000 2.534 89 I HA 0.128 4.249 4.170 -0.082 0.000 0.288 89 I C 0.662 176.862 176.117 0.139 0.000 1.077 89 I CA -0.740 60.695 61.300 0.225 0.000 1.051 89 I CB 1.827 39.911 38.000 0.140 0.000 1.234 89 I HN -0.026 nan 8.210 nan 0.000 0.425 90 T N 0.955 115.491 114.554 -0.030 0.000 2.946 90 T HA 0.075 4.375 4.350 -0.082 0.000 0.312 90 T C 0.611 175.249 174.700 -0.103 0.000 1.066 90 T CA -0.095 61.819 62.100 -0.310 0.000 1.138 90 T CB 1.071 69.821 68.868 -0.198 0.000 1.014 90 T HN 0.635 nan 8.240 nan 0.000 0.544 91 S N 1.145 116.534 115.700 -0.518 0.000 2.661 91 S HA 0.526 4.946 4.470 -0.082 0.000 0.275 91 S C 0.402 174.120 174.600 -1.471 0.000 1.075 91 S CA 0.058 57.716 58.200 -0.905 0.000 1.251 91 S CB 0.322 63.269 63.200 -0.423 0.000 1.167 91 S HN 1.382 nan 8.310 nan 0.000 0.648 92 G N -0.069 108.004 108.800 -1.211 0.000 2.342 92 G HA2 0.460 4.371 3.960 -0.082 0.000 0.297 92 G HA3 0.460 4.371 3.960 -0.082 0.000 0.297 92 G C -1.983 172.681 174.900 -0.394 0.000 1.313 92 G CA 0.003 44.563 45.100 -0.899 0.000 0.830 92 G HN 0.364 nan 8.290 nan 0.000 0.506 93 c N -0.075 118.383 118.600 -0.237 0.000 2.716 93 c HA 0.749 5.269 4.570 -0.082 0.000 0.366 93 c C -0.659 173.345 174.090 -0.143 0.000 1.073 93 c CA -0.476 55.731 56.329 -0.203 0.000 1.260 93 c CB 0.791 43.234 42.510 -0.111 0.000 1.755 93 c HN 0.907 nan 8.230 nan 0.000 0.475 94 Q N 5.177 124.858 119.800 -0.197 0.000 2.340 94 Q HA 0.637 4.928 4.340 -0.082 0.000 0.259 94 Q C -1.159 174.896 176.000 0.091 0.000 0.964 94 Q CA -0.374 55.400 55.803 -0.048 0.000 0.900 94 Q CB 0.883 29.552 28.738 -0.115 0.000 1.228 94 Q HN 0.795 nan 8.270 nan 0.000 0.449 95 L N 3.174 124.433 121.223 0.060 0.000 2.322 95 L HA 0.413 4.704 4.340 -0.082 0.000 0.279 95 L C 0.352 177.268 176.870 0.077 0.000 1.036 95 L CA -0.847 54.015 54.840 0.038 0.000 0.807 95 L CB 1.493 43.479 42.059 -0.122 0.000 1.226 95 L HN 0.574 nan 8.230 nan 0.000 0.433 96 Q N 1.496 121.338 119.800 0.069 0.000 2.249 96 Q HA 0.137 4.427 4.340 -0.082 0.000 0.226 96 Q C 0.654 176.658 176.000 0.007 0.000 0.983 96 Q CA -0.457 55.383 55.803 0.062 0.000 0.930 96 Q CB 1.637 30.400 28.738 0.042 0.000 1.193 96 Q HN 0.472 nan 8.270 nan 0.000 0.508 97 K N 1.021 121.422 120.400 0.002 0.000 2.074 97 K HA -0.206 4.065 4.320 -0.082 0.000 0.209 97 K C 1.626 178.165 176.600 -0.102 0.000 1.048 97 K CA 1.659 57.910 56.287 -0.059 0.000 0.926 97 K CB 0.104 32.577 32.500 -0.045 0.000 0.713 97 K HN 0.386 nan 8.250 nan 0.000 0.444 98 K N 0.420 120.786 120.400 -0.056 0.000 2.113 98 K HA -0.197 4.074 4.320 -0.082 0.000 0.208 98 K C 1.736 178.275 176.600 -0.101 0.000 1.047 98 K CA 1.948 58.205 56.287 -0.051 0.000 0.928 98 K CB -0.064 32.443 32.500 0.011 0.000 0.716 98 K HN 0.286 nan 8.250 nan 0.000 0.446 99 E N 0.215 120.381 120.200 -0.057 0.000 2.481 99 E HA 0.064 4.365 4.350 -0.082 0.000 0.195 99 E C -0.020 176.504 176.600 -0.127 0.000 1.047 99 E CA 0.068 56.477 56.400 0.016 0.000 0.867 99 E CB 0.233 30.009 29.700 0.126 0.000 0.858 99 E HN 0.236 nan 8.360 nan 0.000 0.513 100 I N 1.210 121.589 120.570 -0.318 0.000 2.331 100 I HA 0.164 4.284 4.170 -0.082 0.000 0.292 100 I C -0.640 175.118 176.117 -0.599 0.000 0.998 100 I CA -0.380 60.718 61.300 -0.336 0.000 1.267 100 I CB 0.754 38.590 38.000 -0.273 0.000 1.386 100 I HN 0.033 nan 8.210 nan 0.000 0.476 101 H N 6.021 124.997 119.070 -0.157 0.000 2.854 101 H HA 0.396 4.903 4.556 -0.082 0.000 0.275 101 H C -0.529 174.720 175.328 -0.131 0.000 1.198 101 H CA -0.633 55.274 56.048 -0.234 0.000 1.489 101 H CB 0.730 30.162 29.762 -0.550 0.000 1.519 101 H HN 0.382 nan 8.280 nan 0.000 0.503 102 L N 1.895 123.062 121.223 -0.093 0.000 2.479 102 L HA -0.044 4.247 4.340 -0.082 0.000 0.270 102 L C 0.462 177.237 176.870 -0.159 0.000 1.236 102 L CA 0.036 54.677 54.840 -0.333 0.000 0.823 102 L CB -0.012 41.568 42.059 -0.798 0.000 1.098 102 L HN 0.801 nan 8.230 nan 0.000 0.500 103 Y N -2.108 118.220 120.300 0.048 0.000 4.894 103 Y HA -0.266 4.234 4.550 -0.083 0.000 0.270 103 Y C 0.461 176.395 175.900 0.056 0.000 0.930 103 Y CA 0.548 58.674 58.100 0.044 0.000 1.814 103 Y CB -1.693 36.785 38.460 0.030 0.000 1.235 103 Y HN 0.577 nan 8.280 nan 0.000 0.480 104 Q N 0.328 120.237 119.800 0.182 0.000 2.316 104 Q HA 0.501 4.792 4.340 -0.082 0.000 0.264 104 Q C -0.090 176.084 176.000 0.290 0.000 0.987 104 Q CA -0.582 55.339 55.803 0.197 0.000 0.852 104 Q CB 1.682 30.492 28.738 0.120 0.000 1.287 104 Q HN 0.106 nan 8.270 nan 0.000 0.448 105 T N 2.871 117.555 114.554 0.216 0.000 2.793 105 T HA 0.012 4.313 4.350 -0.082 0.000 0.289 105 T C -0.533 174.274 174.700 0.178 0.000 0.956 105 T CA 0.262 62.455 62.100 0.155 0.000 1.177 105 T CB -0.247 68.664 68.868 0.072 0.000 0.897 105 T HN 0.262 nan 8.240 nan 0.000 0.533 106 F N 5.511 125.416 119.950 -0.076 0.000 2.424 106 F HA 0.453 4.931 4.527 -0.081 0.000 0.356 106 F C -0.361 175.189 175.800 -0.418 0.000 1.110 106 F CA -1.001 56.791 58.000 -0.347 0.000 1.161 106 F CB 0.547 39.354 39.000 -0.321 0.000 1.115 106 F HN 0.244 nan 8.300 nan 0.000 0.507 107 V N 7.595 126.839 119.914 -1.117 0.000 2.384 107 V HA 0.483 4.554 4.120 -0.082 0.000 0.287 107 V C -0.402 174.838 176.094 -1.424 0.000 1.020 107 V CA -0.741 60.840 62.300 -1.198 0.000 0.850 107 V CB 1.139 32.111 31.823 -1.419 0.000 0.987 107 V HN 0.668 nan 8.190 nan 0.000 0.436 108 V N 2.574 121.926 119.914 -0.938 0.000 2.881 108 V HA 0.813 4.884 4.120 -0.082 0.000 0.316 108 V C -0.564 175.312 176.094 -0.364 0.000 1.070 108 V CA -0.748 61.200 62.300 -0.588 0.000 0.976 108 V CB 1.774 33.407 31.823 -0.317 0.000 1.038 108 V HN 0.934 nan 8.190 nan 0.000 0.446 109 Q N 1.728 121.430 119.800 -0.163 0.000 2.281 109 Q HA 0.526 4.817 4.340 -0.082 0.000 0.263 109 Q C -2.181 173.792 176.000 -0.044 0.000 0.989 109 Q CA -0.632 55.131 55.803 -0.066 0.000 0.852 109 Q CB 2.411 31.183 28.738 0.057 0.000 1.337 109 Q HN 0.909 nan 8.270 nan 0.000 0.418 110 L N 3.353 124.499 121.223 -0.129 0.000 2.305 110 L HA 0.412 4.703 4.340 -0.082 0.000 0.281 110 L C -0.334 176.464 176.870 -0.120 0.000 1.085 110 L CA -0.093 54.614 54.840 -0.223 0.000 0.813 110 L CB 1.539 43.366 42.059 -0.387 0.000 1.157 110 L HN 0.683 nan 8.230 nan 0.000 0.436 111 Q N 3.603 123.355 119.800 -0.080 0.000 2.321 111 Q HA 0.157 4.448 4.340 -0.082 0.000 0.270 111 Q C -1.199 174.776 176.000 -0.042 0.000 1.032 111 Q CA -0.738 55.053 55.803 -0.021 0.000 0.784 111 Q CB 2.167 30.949 28.738 0.074 0.000 1.264 111 Q HN 0.525 nan 8.270 nan 0.000 0.448 112 D N 5.368 125.741 120.400 -0.045 0.000 2.348 112 D HA 0.084 4.675 4.640 -0.082 0.000 0.253 112 D C -1.562 174.730 176.300 -0.012 0.000 1.161 112 D CA -1.544 52.434 54.000 -0.036 0.000 0.876 112 D CB 1.596 42.375 40.800 -0.035 0.000 1.160 112 D HN 0.427 nan 8.370 nan 0.000 0.459 113 P HA -0.104 nan 4.420 nan 0.000 0.221 113 P C 0.877 178.179 177.300 0.004 0.000 1.150 113 P CA 0.947 64.052 63.100 0.007 0.000 0.800 113 P CB 0.441 32.145 31.700 0.007 0.000 0.787 114 R N 1.089 121.588 120.500 -0.001 0.000 2.075 114 R HA 0.098 4.389 4.340 -0.082 0.000 0.220 114 R C 1.108 177.405 176.300 -0.005 0.000 1.118 114 R CA 0.588 56.688 56.100 -0.001 0.000 0.986 114 R CB -0.723 29.577 30.300 0.000 0.000 0.884 114 R HN 0.292 nan 8.270 nan 0.000 0.439 115 E N 1.435 121.630 120.200 -0.009 0.000 2.121 115 E HA 0.259 4.560 4.350 -0.082 0.000 0.255 115 E C -2.438 174.153 176.600 -0.016 0.000 0.906 115 E CA -2.501 53.892 56.400 -0.012 0.000 0.745 115 E CB 1.825 31.518 29.700 -0.012 0.000 1.155 115 E HN -0.112 nan 8.360 nan 0.000 0.424 116 P HA -0.205 nan 4.420 nan 0.000 0.214 116 P C 1.012 178.297 177.300 -0.024 0.000 1.163 116 P CA 0.883 63.969 63.100 -0.022 0.000 0.889 116 P CB 0.159 31.844 31.700 -0.025 0.000 0.790 117 R N 0.011 120.498 120.500 -0.022 0.000 2.438 117 R HA -0.123 4.167 4.340 -0.082 0.000 0.227 117 R C 0.893 177.181 176.300 -0.021 0.000 1.153 117 R CA 0.665 56.752 56.100 -0.020 0.000 1.059 117 R CB -1.009 29.281 30.300 -0.017 0.000 0.831 117 R HN 0.408 nan 8.270 nan 0.000 0.487 118 R N 0.509 120.995 120.500 -0.023 0.000 2.407 118 R HA 0.166 4.457 4.340 -0.082 0.000 0.298 118 R C -1.007 175.272 176.300 -0.035 0.000 1.166 118 R CA -0.524 55.560 56.100 -0.027 0.000 1.006 118 R CB 0.852 31.137 30.300 -0.026 0.000 1.145 118 R HN -0.009 nan 8.270 nan 0.000 0.538 119 Q N 2.424 122.204 119.800 -0.034 0.000 2.359 119 Q HA 0.709 5.000 4.340 -0.082 0.000 0.274 119 Q C -1.742 174.234 176.000 -0.041 0.000 1.074 119 Q CA -1.224 54.555 55.803 -0.039 0.000 0.810 119 Q CB 2.503 31.228 28.738 -0.021 0.000 1.342 119 Q HN 0.540 nan 8.270 nan 0.000 0.427 120 A N 1.801 124.585 122.820 -0.060 0.000 2.291 120 A HA 0.669 4.940 4.320 -0.082 0.000 0.311 120 A C -0.275 177.266 177.584 -0.071 0.000 1.224 120 A CA -0.417 51.583 52.037 -0.061 0.000 0.821 120 A CB 1.417 20.374 19.000 -0.072 0.000 1.172 120 A HN 0.783 nan 8.150 nan 0.000 0.494 121 T N 0.861 115.378 114.554 -0.061 0.000 2.918 121 T HA 0.753 5.053 4.350 -0.082 0.000 0.286 121 T C -0.500 174.132 174.700 -0.112 0.000 1.026 121 T CA -0.509 61.534 62.100 -0.096 0.000 1.031 121 T CB 1.173 70.005 68.868 -0.060 0.000 1.046 121 T HN 0.688 nan 8.240 nan 0.000 0.479 122 Q N 1.602 121.301 119.800 -0.168 0.000 2.389 122 Q HA 0.523 4.813 4.340 -0.082 0.000 0.277 122 Q C -1.255 174.626 176.000 -0.200 0.000 1.082 122 Q CA -0.762 54.953 55.803 -0.146 0.000 0.810 122 Q CB 3.092 31.760 28.738 -0.115 0.000 1.374 122 Q HN 0.659 nan 8.270 nan 0.000 0.422 123 M N 2.566 122.079 119.600 -0.144 0.000 2.101 123 M HA 0.430 4.861 4.480 -0.082 0.000 0.340 123 M C -1.278 174.970 176.300 -0.087 0.000 1.057 123 M CA -0.241 54.975 55.300 -0.141 0.000 0.984 123 M CB 0.900 33.442 32.600 -0.097 0.000 1.560 123 M HN 0.333 nan 8.290 nan 0.000 0.435 124 L N 3.645 124.833 121.223 -0.058 0.000 2.325 124 L HA 0.510 4.800 4.340 -0.082 0.000 0.278 124 L C -0.020 176.845 176.870 -0.009 0.000 1.023 124 L CA -0.863 53.964 54.840 -0.022 0.000 0.811 124 L CB 1.541 43.621 42.059 0.034 0.000 1.249 124 L HN 0.570 nan 8.230 nan 0.000 0.431 125 K N 3.770 124.140 120.400 -0.051 0.000 2.296 125 K HA 0.274 4.544 4.320 -0.082 0.000 0.257 125 K C 0.897 177.421 176.600 -0.126 0.000 1.088 125 K CA -0.286 55.966 56.287 -0.059 0.000 0.980 125 K CB 1.144 33.614 32.500 -0.050 0.000 1.430 125 K HN 0.606 nan 8.250 nan 0.000 0.441 126 L N 1.841 122.972 121.223 -0.153 0.000 2.081 126 L HA -0.287 4.003 4.340 -0.082 0.000 0.212 126 L C 2.688 179.367 176.870 -0.318 0.000 1.080 126 L CA 1.444 56.122 54.840 -0.270 0.000 0.754 126 L CB -0.316 41.560 42.059 -0.306 0.000 0.893 126 L HN 0.671 nan 8.230 nan 0.000 0.433 127 Q N -0.223 119.386 119.800 -0.319 0.000 2.437 127 Q HA -0.173 4.117 4.340 -0.082 0.000 0.210 127 Q C 0.810 176.748 176.000 -0.104 0.000 0.972 127 Q CA 1.299 56.926 55.803 -0.292 0.000 0.903 127 Q CB -0.380 28.105 28.738 -0.421 0.000 0.967 127 Q HN 0.484 nan 8.270 nan 0.000 0.486 128 N N 0.388 119.010 118.700 -0.131 0.000 2.336 128 N HA 0.173 4.863 4.740 -0.082 0.000 0.189 128 N C 0.373 175.790 175.510 -0.154 0.000 1.113 128 N CA 0.268 53.252 53.050 -0.109 0.000 0.858 128 N CB 0.476 38.898 38.487 -0.107 0.000 0.970 128 N HN 0.291 nan 8.380 nan 0.000 0.471 129 L N -0.117 120.981 121.223 -0.208 0.000 3.168 129 L HA 0.361 4.651 4.340 -0.082 0.000 0.277 129 L C -0.373 176.336 176.870 -0.269 0.000 1.245 129 L CA -0.197 54.531 54.840 -0.186 0.000 1.035 129 L CB 0.627 42.535 42.059 -0.252 0.000 1.399 129 L HN -0.236 nan 8.230 nan 0.000 0.580 130 V N 2.456 122.141 119.914 -0.382 0.000 2.461 130 V HA 0.260 4.331 4.120 -0.082 0.000 0.275 130 V C 0.398 176.241 176.094 -0.419 0.000 1.047 130 V CA -0.180 61.779 62.300 -0.568 0.000 0.955 130 V CB 1.622 32.817 31.823 -1.047 0.000 0.988 130 V HN 0.081 nan 8.190 nan 0.000 0.471 131 I N 7.078 127.360 120.570 -0.481 0.000 2.377 131 I HA 0.495 4.616 4.170 -0.082 0.000 0.293 131 I C -2.340 173.539 176.117 -0.397 0.000 0.987 131 I CA -2.598 58.489 61.300 -0.355 0.000 1.185 131 I CB 1.602 39.416 38.000 -0.310 0.000 1.341 131 I HN 0.404 nan 8.210 nan 0.000 0.455 132 P HA 0.259 nan 4.420 nan 0.000 0.280 132 P C -0.839 176.387 177.300 -0.124 0.000 1.272 132 P CA -0.548 62.395 63.100 -0.261 0.000 0.819 132 P CB 0.757 32.427 31.700 -0.050 0.000 1.122 133 W N -0.212 121.137 121.300 0.083 0.000 2.093 133 W HA 0.459 5.062 4.660 -0.094 0.000 0.352 133 W C 0.797 177.367 176.519 0.084 0.000 1.294 133 W CA -1.012 56.382 57.345 0.082 0.000 1.290 133 W CB 0.171 29.686 29.460 0.091 0.000 1.149 133 W HN 0.317 nan 8.180 nan 0.000 0.606 134 A N 2.922 125.945 122.820 0.338 0.000 2.477 134 A HA 0.292 4.562 4.320 -0.082 0.000 0.246 134 A C -2.099 175.602 177.584 0.194 0.000 1.078 134 A CA -1.215 50.944 52.037 0.202 0.000 0.770 134 A CB -0.653 18.440 19.000 0.155 0.000 1.011 134 A HN 0.317 nan 8.150 nan 0.000 0.494 135 P HA 0.041 nan 4.420 nan 0.000 0.266 135 P C -0.097 177.285 177.300 0.137 0.000 1.180 135 P CA 0.634 63.860 63.100 0.210 0.000 0.765 135 P CB 0.432 32.161 31.700 0.048 0.000 0.806 136 E N 0.995 121.301 120.200 0.177 0.000 2.433 136 E HA 0.238 4.538 4.350 -0.082 0.000 0.273 136 E C -0.277 176.403 176.600 0.134 0.000 0.950 136 E CA -0.870 55.585 56.400 0.092 0.000 0.796 136 E CB 1.051 30.788 29.700 0.061 0.000 1.330 136 E HN 0.274 nan 8.360 nan 0.000 0.455 137 N N 0.916 119.667 118.700 0.086 0.000 2.727 137 N HA -0.197 4.494 4.740 -0.082 0.000 0.249 137 N C -1.336 174.265 175.510 0.151 0.000 1.048 137 N CA 0.198 53.308 53.050 0.100 0.000 0.714 137 N CB -1.166 37.368 38.487 0.077 0.000 0.959 137 N HN 0.350 nan 8.380 nan 0.000 0.544 138 L N 0.608 121.931 121.223 0.166 0.000 2.559 138 L HA 0.138 4.429 4.340 -0.082 0.000 0.274 138 L C 0.731 177.697 176.870 0.160 0.000 1.205 138 L CA 1.163 56.120 54.840 0.195 0.000 0.907 138 L CB 0.369 42.523 42.059 0.158 0.000 1.153 138 L HN 0.396 nan 8.230 nan 0.000 0.490 139 T N 2.358 117.007 114.554 0.157 0.000 2.933 139 T HA 0.704 5.005 4.350 -0.082 0.000 0.305 139 T C -0.557 174.195 174.700 0.087 0.000 1.092 139 T CA -0.896 61.277 62.100 0.122 0.000 1.008 139 T CB 1.188 70.117 68.868 0.102 0.000 1.102 139 T HN 0.276 nan 8.240 nan 0.000 0.469 140 L N 2.739 124.010 121.223 0.079 0.000 2.346 140 L HA 0.787 5.078 4.340 -0.082 0.000 0.274 140 L C -0.394 176.524 176.870 0.080 0.000 1.007 140 L CA -0.956 53.873 54.840 -0.018 0.000 0.818 140 L CB 1.732 43.749 42.059 -0.069 0.000 1.284 140 L HN 1.055 nan 8.230 nan 0.000 0.424 141 H N 0.048 119.024 119.070 -0.157 0.000 3.038 141 H HA 0.452 4.956 4.556 -0.086 0.000 0.362 141 H C -1.563 173.646 175.328 -0.198 0.000 1.167 141 H CA -1.112 54.865 56.048 -0.117 0.000 1.197 141 H CB 1.240 30.971 29.762 -0.053 0.000 1.840 141 H HN 0.318 nan 8.280 nan 0.000 0.540 142 K N 2.559 122.802 120.400 -0.262 0.000 2.350 142 K HA 0.168 4.439 4.320 -0.082 0.000 0.279 142 K C 0.249 176.658 176.600 -0.318 0.000 1.027 142 K CA -0.200 55.903 56.287 -0.307 0.000 0.969 142 K CB 0.930 33.372 32.500 -0.096 0.000 0.954 142 K HN 0.616 nan 8.250 nan 0.000 0.474 143 L N -1.049 119.973 121.223 -0.334 0.000 2.766 143 L HA 0.391 4.682 4.340 -0.082 0.000 0.242 143 L C 0.231 177.025 176.870 -0.126 0.000 1.136 143 L CA -0.291 54.426 54.840 -0.204 0.000 0.933 143 L CB 0.781 42.703 42.059 -0.230 0.000 1.241 143 L HN 0.436 nan 8.230 nan 0.000 0.522 144 S N -1.254 114.370 115.700 -0.126 0.000 2.627 144 S HA 0.274 4.695 4.470 -0.082 0.000 0.268 144 S C 0.295 174.858 174.600 -0.062 0.000 1.130 144 S CA -0.373 57.781 58.200 -0.078 0.000 0.819 144 S CB 0.805 63.956 63.200 -0.082 0.000 1.100 144 S HN 0.177 nan 8.310 nan 0.000 0.465 145 E N 1.192 121.378 120.200 -0.024 0.000 2.097 145 E HA -0.119 4.181 4.350 -0.082 0.000 0.196 145 E C 1.623 178.221 176.600 -0.004 0.000 1.000 145 E CA 1.962 58.368 56.400 0.009 0.000 0.804 145 E CB -0.319 29.391 29.700 0.018 0.000 0.740 145 E HN 0.649 nan 8.360 nan 0.000 0.454 146 S N -0.499 115.176 115.700 -0.042 0.000 2.539 146 S HA 0.111 4.532 4.470 -0.082 0.000 0.221 146 S C 0.627 175.149 174.600 -0.131 0.000 0.987 146 S CA -0.338 57.827 58.200 -0.058 0.000 0.929 146 S CB 0.364 63.539 63.200 -0.041 0.000 0.832 146 S HN 0.049 nan 8.310 nan 0.000 0.492 147 Q N 1.490 121.188 119.800 -0.170 0.000 2.330 147 Q HA 0.671 4.961 4.340 -0.082 0.000 0.269 147 Q C -1.390 174.407 176.000 -0.340 0.000 1.022 147 Q CA -0.834 54.823 55.803 -0.243 0.000 0.796 147 Q CB 2.271 30.887 28.738 -0.203 0.000 1.271 147 Q HN 0.442 nan 8.270 nan 0.000 0.450 148 L N -1.284 119.671 121.223 -0.448 0.000 2.371 148 L HA 0.733 5.024 4.340 -0.082 0.000 0.262 148 L C -0.690 175.856 176.870 -0.539 0.000 1.006 148 L CA -0.857 53.643 54.840 -0.566 0.000 0.818 148 L CB 2.093 43.681 42.059 -0.786 0.000 1.354 148 L HN 0.553 nan 8.230 nan 0.000 0.415 149 E N 1.492 121.370 120.200 -0.537 0.000 2.238 149 E HA 0.620 4.921 4.350 -0.082 0.000 0.267 149 E C -1.939 174.505 176.600 -0.261 0.000 0.887 149 E CA -0.937 55.231 56.400 -0.386 0.000 0.769 149 E CB 2.615 32.108 29.700 -0.345 0.000 1.187 149 E HN 0.768 nan 8.360 nan 0.000 0.416 150 L N 4.109 125.252 121.223 -0.135 0.000 2.313 150 L HA 0.527 4.818 4.340 -0.082 0.000 0.283 150 L C -1.458 175.528 176.870 0.194 0.000 1.013 150 L CA -0.372 54.461 54.840 -0.012 0.000 0.816 150 L CB 1.315 43.328 42.059 -0.077 0.000 1.236 150 L HN 0.450 nan 8.230 nan 0.000 0.419 151 N N 4.014 122.830 118.700 0.193 0.000 2.292 151 N HA 0.674 5.364 4.740 -0.082 0.000 0.303 151 N C -1.660 174.061 175.510 0.351 0.000 1.140 151 N CA -0.183 52.951 53.050 0.139 0.000 0.788 151 N CB 1.954 40.453 38.487 0.019 0.000 1.361 151 N HN 0.730 nan 8.380 nan 0.000 0.489 152 W N -0.498 120.851 121.300 0.082 0.000 3.074 152 W HA 0.513 5.226 4.660 0.088 0.000 0.332 152 W C -1.638 174.894 176.519 0.021 0.000 1.253 152 W CA -0.794 56.578 57.345 0.047 0.000 1.180 152 W CB 0.490 29.963 29.460 0.022 0.000 1.445 152 W HN 0.277 nan 8.180 nan 0.000 0.573 153 N N 1.018 119.826 118.700 0.181 0.000 2.384 153 N HA 0.550 5.241 4.740 -0.082 0.000 0.301 153 N C -1.438 174.154 175.510 0.138 0.000 1.133 153 N CA -0.911 52.150 53.050 0.018 0.000 0.853 153 N CB 1.301 39.797 38.487 0.016 0.000 1.241 153 N HN 0.447 nan 8.380 nan 0.000 0.502 154 N N 0.145 118.874 118.700 0.048 0.000 2.269 154 N HA 0.334 5.024 4.740 -0.082 0.000 0.304 154 N C 0.366 175.938 175.510 0.103 0.000 1.072 154 N CA -0.796 52.346 53.050 0.153 0.000 0.802 154 N CB 1.661 40.279 38.487 0.218 0.000 1.348 154 N HN 0.295 nan 8.380 nan 0.000 0.484 155 R N 0.862 121.483 120.500 0.201 0.000 2.148 155 R HA -0.126 4.164 4.340 -0.082 0.000 0.230 155 R C 0.563 176.920 176.300 0.095 0.000 1.120 155 R CA 1.995 58.226 56.100 0.218 0.000 0.902 155 R CB -0.594 30.013 30.300 0.511 0.000 0.839 155 R HN 0.558 nan 8.270 nan 0.000 0.431 156 F N -0.422 119.613 119.950 0.141 0.000 2.495 156 F HA 0.227 4.704 4.527 -0.084 0.000 0.271 156 F C 0.866 176.718 175.800 0.087 0.000 0.889 156 F CA -0.331 57.729 58.000 0.100 0.000 1.129 156 F CB -0.560 38.498 39.000 0.096 0.000 1.169 156 F HN -0.165 nan 8.300 nan 0.000 0.781 157 L N 1.310 122.718 121.223 0.307 0.000 2.517 157 L HA -0.009 4.282 4.340 -0.082 0.000 0.294 157 L C 0.649 177.623 176.870 0.173 0.000 1.264 157 L CA 0.404 55.387 54.840 0.239 0.000 0.839 157 L CB -0.221 42.006 42.059 0.279 0.000 1.098 157 L HN 0.381 nan 8.230 nan 0.000 0.525 158 N N -1.210 117.582 118.700 0.155 0.000 2.844 158 N HA -0.088 4.603 4.740 -0.082 0.000 0.347 158 N C 1.264 176.893 175.510 0.197 0.000 0.787 158 N CA -0.155 52.976 53.050 0.136 0.000 1.609 158 N CB -0.236 38.294 38.487 0.071 0.000 0.995 158 N HN 0.691 nan 8.380 nan 0.000 1.595 159 H N 1.233 120.328 119.070 0.042 0.000 2.538 159 H HA 0.052 4.558 4.556 -0.084 0.000 0.294 159 H C 1.467 176.811 175.328 0.026 0.000 1.083 159 H CA 1.162 57.212 56.048 0.003 0.000 1.233 159 H CB -0.186 29.518 29.762 -0.097 0.000 1.360 159 H HN 0.284 nan 8.280 nan 0.000 0.571 160 c N -0.507 118.087 118.600 -0.011 0.000 2.735 160 c HA 0.285 4.806 4.570 -0.082 0.000 0.271 160 c C 0.882 174.812 174.090 -0.267 0.000 1.281 160 c CA -0.463 55.724 56.329 -0.237 0.000 1.719 160 c CB -0.441 41.912 42.510 -0.261 0.000 2.024 160 c HN 0.243 nan 8.230 nan 0.000 0.566 161 L N 1.918 123.089 121.223 -0.088 0.000 2.360 161 L HA 0.424 4.714 4.340 -0.082 0.000 0.271 161 L C 0.220 176.949 176.870 -0.235 0.000 1.057 161 L CA 0.080 54.821 54.840 -0.164 0.000 0.803 161 L CB 0.812 42.825 42.059 -0.076 0.000 1.207 161 L HN 0.350 nan 8.230 nan 0.000 0.445 162 E N 1.018 120.988 120.200 -0.383 0.000 2.355 162 E HA 0.578 4.878 4.350 -0.082 0.000 0.261 162 E C -1.372 174.963 176.600 -0.441 0.000 0.943 162 E CA -0.845 55.382 56.400 -0.287 0.000 0.806 162 E CB 2.107 31.735 29.700 -0.120 0.000 1.286 162 E HN 0.534 nan 8.360 nan 0.000 0.424 163 H N -0.235 119.050 119.070 0.357 0.000 3.016 163 H HA 0.431 4.932 4.556 -0.091 0.000 0.362 163 H C -1.393 174.121 175.328 0.310 0.000 1.233 163 H CA -0.879 55.429 56.048 0.434 0.000 1.124 163 H CB 1.801 31.848 29.762 0.475 0.000 1.850 163 H HN 0.357 nan 8.280 nan 0.000 0.549 164 L N 2.024 123.358 121.223 0.184 0.000 2.349 164 L HA 0.349 4.639 4.340 -0.082 0.000 0.278 164 L C -0.981 175.812 176.870 -0.129 0.000 0.996 164 L CA -0.641 54.130 54.840 -0.116 0.000 0.825 164 L CB 1.395 43.092 42.059 -0.604 0.000 1.243 164 L HN 0.369 nan 8.230 nan 0.000 0.412 165 V N 4.909 124.717 119.914 -0.177 0.000 2.481 165 V HA 0.526 4.596 4.120 -0.082 0.000 0.286 165 V C -0.170 175.841 176.094 -0.138 0.000 1.042 165 V CA -0.590 61.553 62.300 -0.261 0.000 0.928 165 V CB 1.475 32.940 31.823 -0.596 0.000 0.986 165 V HN 0.731 nan 8.190 nan 0.000 0.462 166 Q N 3.446 123.217 119.800 -0.048 0.000 2.337 166 Q HA 0.585 4.876 4.340 -0.082 0.000 0.270 166 Q C -1.656 174.529 176.000 0.309 0.000 1.043 166 Q CA -0.652 55.142 55.803 -0.014 0.000 0.794 166 Q CB 2.783 31.239 28.738 -0.469 0.000 1.281 166 Q HN 0.849 nan 8.270 nan 0.000 0.446 167 Y N -0.164 120.333 120.300 0.329 0.000 2.553 167 Y HA 0.805 5.284 4.550 -0.118 0.000 0.347 167 Y C -1.057 174.911 175.900 0.113 0.000 1.019 167 Y CA -1.233 56.994 58.100 0.212 0.000 1.032 167 Y CB 1.458 39.883 38.460 -0.059 0.000 1.284 167 Y HN 0.651 nan 8.280 nan 0.000 0.466 168 R N -0.058 120.386 120.500 -0.094 0.000 2.734 168 R HA 0.778 5.068 4.340 -0.082 0.000 0.271 168 R C -1.229 174.954 176.300 -0.196 0.000 1.021 168 R CA -0.538 55.391 56.100 -0.285 0.000 0.893 168 R CB 1.583 31.459 30.300 -0.707 0.000 1.244 168 R HN 0.921 nan 8.270 nan 0.000 0.464 169 T N -2.407 112.020 114.554 -0.212 0.000 2.892 169 T HA 0.276 4.577 4.350 -0.082 0.000 0.280 169 T C 0.210 174.833 174.700 -0.129 0.000 1.004 169 T CA -0.564 61.370 62.100 -0.275 0.000 0.950 169 T CB 0.882 69.501 68.868 -0.415 0.000 1.309 169 T HN 0.521 nan 8.240 nan 0.000 0.592 170 D N -0.850 119.555 120.400 0.009 0.000 2.348 170 D HA 0.054 4.644 4.640 -0.082 0.000 0.216 170 D C 0.864 177.268 176.300 0.173 0.000 0.970 170 D CA 0.706 54.770 54.000 0.107 0.000 0.889 170 D CB -0.103 40.814 40.800 0.195 0.000 0.912 170 D HN 0.592 nan 8.370 nan 0.000 0.524 171 W N 1.085 122.294 121.300 -0.152 0.000 2.907 171 W HA 0.152 4.761 4.660 -0.086 0.000 0.271 171 W C 0.158 176.662 176.519 -0.025 0.000 1.253 171 W CA -0.400 56.896 57.345 -0.082 0.000 1.501 171 W CB -0.095 29.327 29.460 -0.063 0.000 1.047 171 W HN -0.239 nan 8.180 nan 0.000 0.610 172 D N -0.245 120.229 120.400 0.124 0.000 2.345 172 D HA 0.040 4.630 4.640 -0.082 0.000 0.247 172 D C 0.481 176.797 176.300 0.027 0.000 1.108 172 D CA 0.297 54.341 54.000 0.073 0.000 0.894 172 D CB 0.992 41.745 40.800 -0.078 0.000 1.203 172 D HN 0.011 nan 8.370 nan 0.000 0.430 173 H N -0.919 118.088 119.070 -0.105 0.000 2.539 173 H HA 0.191 4.697 4.556 -0.084 0.000 0.269 173 H C 0.257 175.503 175.328 -0.137 0.000 0.980 173 H CA 0.021 56.004 56.048 -0.109 0.000 1.152 173 H CB 0.269 29.991 29.762 -0.067 0.000 1.407 173 H HN 0.344 nan 8.280 nan 0.000 0.564 174 S N -2.258 113.392 115.700 -0.084 0.000 2.636 174 S HA 0.286 4.707 4.470 -0.082 0.000 0.266 174 S C -1.404 173.055 174.600 -0.235 0.000 1.147 174 S CA -1.297 56.825 58.200 -0.129 0.000 0.815 174 S CB 0.793 63.997 63.200 0.006 0.000 1.119 174 S HN 0.166 nan 8.310 nan 0.000 0.470 175 W N 1.034 122.257 121.300 -0.129 0.000 2.215 175 W HA 0.586 5.284 4.660 0.064 0.000 0.342 175 W C 0.266 176.646 176.519 -0.232 0.000 1.237 175 W CA -0.070 57.154 57.345 -0.201 0.000 1.283 175 W CB 0.812 30.142 29.460 -0.217 0.000 1.131 175 W HN 0.615 nan 8.180 nan 0.000 0.606 176 T N 2.261 116.748 114.554 -0.111 0.000 2.791 176 T HA 0.242 4.543 4.350 -0.082 0.000 0.288 176 T C -0.330 174.283 174.700 -0.145 0.000 0.999 176 T CA -0.864 61.090 62.100 -0.243 0.000 0.952 176 T CB 0.591 69.088 68.868 -0.619 0.000 0.938 176 T HN 0.393 nan 8.240 nan 0.000 0.444 177 E N 2.656 122.835 120.200 -0.034 0.000 2.243 177 E HA 0.737 5.037 4.350 -0.082 0.000 0.260 177 E C -0.882 175.726 176.600 0.013 0.000 0.985 177 E CA -1.156 55.230 56.400 -0.024 0.000 0.858 177 E CB 1.518 31.195 29.700 -0.039 0.000 1.210 177 E HN 0.312 nan 8.360 nan 0.000 0.411 178 Q N 0.877 120.660 119.800 -0.028 0.000 2.430 178 Q HA 0.192 4.483 4.340 -0.082 0.000 0.253 178 Q C -1.780 174.228 176.000 0.012 0.000 0.945 178 Q CA -0.301 55.518 55.803 0.026 0.000 0.964 178 Q CB 1.806 30.596 28.738 0.085 0.000 1.460 178 Q HN 0.706 nan 8.270 nan 0.000 0.428 179 S N 1.558 117.315 115.700 0.095 0.000 2.585 179 S HA 0.905 5.326 4.470 -0.082 0.000 0.277 179 S C -0.503 174.214 174.600 0.195 0.000 1.241 179 S CA -0.461 57.829 58.200 0.151 0.000 1.041 179 S CB 1.488 64.790 63.200 0.171 0.000 0.987 179 S HN 0.494 nan 8.310 nan 0.000 0.512 180 V N 3.344 123.420 119.914 0.269 0.000 2.623 180 V HA 0.320 4.391 4.120 -0.082 0.000 0.304 180 V C -0.223 176.054 176.094 0.304 0.000 1.054 180 V CA -0.810 61.680 62.300 0.316 0.000 0.882 180 V CB 1.770 33.874 31.823 0.469 0.000 1.002 180 V HN 1.131 nan 8.190 nan 0.000 0.424 181 D N 3.892 124.374 120.400 0.136 0.000 2.206 181 D HA -0.055 4.536 4.640 -0.082 0.000 0.272 181 D C 1.354 177.728 176.300 0.123 0.000 1.196 181 D CA 0.495 54.488 54.000 -0.012 0.000 1.012 181 D CB 0.047 40.663 40.800 -0.306 0.000 1.139 181 D HN 0.551 nan 8.370 nan 0.000 0.522 182 Y N -1.228 119.183 120.300 0.185 0.000 2.352 182 Y HA 0.135 4.635 4.550 -0.083 0.000 0.292 182 Y C 0.850 176.890 175.900 0.233 0.000 1.136 182 Y CA -0.030 58.215 58.100 0.241 0.000 1.227 182 Y CB -1.315 37.298 38.460 0.255 0.000 0.991 182 Y HN -0.086 nan 8.280 nan 0.000 0.545 183 R N 2.440 123.128 120.500 0.314 0.000 2.638 183 R HA -0.033 4.257 4.340 -0.082 0.000 0.268 183 R C -0.173 176.051 176.300 -0.127 0.000 1.006 183 R CA 0.687 56.784 56.100 -0.006 0.000 1.088 183 R CB -0.285 29.981 30.300 -0.056 0.000 0.950 183 R HN 0.451 nan 8.270 nan 0.000 0.419 184 H N 1.064 119.897 119.070 -0.394 0.000 2.412 184 H HA 0.384 4.887 4.556 -0.088 0.000 0.239 184 H C -0.638 173.978 175.328 -1.188 0.000 1.388 184 H CA -0.572 54.800 56.048 -1.128 0.000 1.148 184 H CB -0.056 28.851 29.762 -1.425 0.000 1.637 184 H HN 0.315 nan 8.280 nan 0.000 0.542 185 K N 1.102 121.187 120.400 -0.525 0.000 2.375 185 K HA 0.452 4.722 4.320 -0.082 0.000 0.249 185 K C -1.588 175.141 176.600 0.216 0.000 0.942 185 K CA -0.977 55.205 56.287 -0.176 0.000 0.806 185 K CB 2.751 35.160 32.500 -0.151 0.000 1.227 185 K HN 0.083 nan 8.250 nan 0.000 0.430 186 F N 0.999 121.010 119.950 0.102 0.000 2.562 186 F HA 0.289 4.792 4.527 -0.040 0.000 0.319 186 F C -0.742 175.031 175.800 -0.045 0.000 1.154 186 F CA -0.462 57.598 58.000 0.099 0.000 0.931 186 F CB 1.726 40.849 39.000 0.204 0.000 1.198 186 F HN 0.347 nan 8.300 nan 0.000 0.444 187 S N 5.554 120.835 115.700 -0.697 0.000 2.545 187 S HA 0.533 4.954 4.470 -0.082 0.000 0.275 187 S C -0.946 173.100 174.600 -0.924 0.000 1.299 187 S CA -0.343 57.465 58.200 -0.654 0.000 1.048 187 S CB 1.128 64.074 63.200 -0.423 0.000 0.938 187 S HN 0.537 nan 8.310 nan 0.000 0.496 188 L N 6.244 127.095 121.223 -0.620 0.000 2.433 188 L HA 0.416 4.707 4.340 -0.082 0.000 0.256 188 L C -1.883 174.767 176.870 -0.366 0.000 1.063 188 L CA -2.002 52.525 54.840 -0.521 0.000 0.922 188 L CB 1.363 43.106 42.059 -0.527 0.000 1.238 188 L HN 0.360 nan 8.230 nan 0.000 0.466 189 P HA -0.011 nan 4.420 nan 0.000 0.226 189 P C 0.119 177.329 177.300 -0.150 0.000 1.153 189 P CA 0.506 63.489 63.100 -0.195 0.000 0.777 189 P CB 0.551 32.163 31.700 -0.146 0.000 0.794 190 S N 0.264 115.879 115.700 -0.143 0.000 2.721 190 S HA 0.411 4.832 4.470 -0.082 0.000 0.264 190 S C -0.734 173.820 174.600 -0.077 0.000 1.161 190 S CA -0.644 57.505 58.200 -0.086 0.000 1.113 190 S CB 0.395 63.572 63.200 -0.038 0.000 1.079 190 S HN -0.076 nan 8.310 nan 0.000 0.479 191 V N 1.793 121.657 119.914 -0.084 0.000 2.483 191 V HA 0.666 4.736 4.120 -0.082 0.000 0.295 191 V C -0.281 175.883 176.094 0.117 0.000 1.035 191 V CA -0.817 61.472 62.300 -0.018 0.000 0.896 191 V CB 1.706 33.426 31.823 -0.171 0.000 0.986 191 V HN 0.694 nan 8.190 nan 0.000 0.447 192 D N 3.824 124.362 120.400 0.231 0.000 2.422 192 D HA 0.366 4.957 4.640 -0.082 0.000 0.227 192 D C 1.403 177.822 176.300 0.197 0.000 1.190 192 D CA 0.606 54.674 54.000 0.114 0.000 0.905 192 D CB 1.123 41.892 40.800 -0.053 0.000 1.034 192 D HN 0.821 nan 8.370 nan 0.000 0.507 193 G N 2.878 111.794 108.800 0.193 0.000 2.516 193 G HA2 -0.284 3.627 3.960 -0.082 0.000 0.221 193 G HA3 -0.284 3.627 3.960 -0.082 0.000 0.221 193 G C 1.158 176.137 174.900 0.131 0.000 1.107 193 G CA 0.671 45.920 45.100 0.249 0.000 0.747 193 G HN 0.523 nan 8.290 nan 0.000 0.567 194 Q N -0.114 119.710 119.800 0.040 0.000 2.163 194 Q HA 0.077 4.368 4.340 -0.082 0.000 0.198 194 Q C 0.974 176.938 176.000 -0.059 0.000 0.954 194 Q CA 0.420 56.215 55.803 -0.014 0.000 0.851 194 Q CB 0.097 28.811 28.738 -0.040 0.000 0.928 194 Q HN 0.363 nan 8.270 nan 0.000 0.459 195 K N 1.204 121.489 120.400 -0.191 0.000 2.187 195 K HA 0.173 4.444 4.320 -0.082 0.000 0.247 195 K C -0.013 176.482 176.600 -0.174 0.000 1.019 195 K CA -0.103 55.991 56.287 -0.321 0.000 0.893 195 K CB 0.479 32.568 32.500 -0.686 0.000 1.025 195 K HN -0.077 nan 8.250 nan 0.000 0.500 196 R N 1.623 122.016 120.500 -0.179 0.000 2.393 196 R HA 0.211 4.501 4.340 -0.082 0.000 0.315 196 R C -1.481 174.762 176.300 -0.095 0.000 0.952 196 R CA -0.457 55.618 56.100 -0.042 0.000 0.842 196 R CB 0.536 30.843 30.300 0.010 0.000 1.163 196 R HN 0.465 nan 8.270 nan 0.000 0.450 197 Y N 1.652 122.047 120.300 0.158 0.000 2.323 197 Y HA 0.286 4.779 4.550 -0.095 0.000 0.331 197 Y C 0.326 176.226 175.900 -0.000 0.000 1.092 197 Y CA -0.188 57.923 58.100 0.018 0.000 1.150 197 Y CB 2.431 40.890 38.460 -0.001 0.000 1.200 197 Y HN 0.426 nan 8.280 nan 0.000 0.472 198 T N 5.311 119.855 114.554 -0.017 0.000 2.809 198 T HA 0.452 4.753 4.350 -0.082 0.000 0.296 198 T C -1.038 173.642 174.700 -0.034 0.000 1.015 198 T CA -0.506 61.588 62.100 -0.010 0.000 0.954 198 T CB -0.265 68.631 68.868 0.047 0.000 0.950 198 T HN 0.222 nan 8.240 nan 0.000 0.450 199 F N 3.680 123.741 119.950 0.184 0.000 2.450 199 F HA 0.727 5.159 4.527 -0.159 0.000 0.332 199 F C 0.785 176.620 175.800 0.059 0.000 1.093 199 F CA -0.970 57.143 58.000 0.189 0.000 1.003 199 F CB 1.430 40.512 39.000 0.136 0.000 1.151 199 F HN 0.445 nan 8.300 nan 0.000 0.474 200 R N 0.533 121.143 120.500 0.183 0.000 2.692 200 R HA 0.909 5.200 4.340 -0.082 0.000 0.269 200 R C -2.559 173.731 176.300 -0.017 0.000 1.030 200 R CA -0.973 55.127 56.100 -0.001 0.000 0.882 200 R CB 1.786 31.962 30.300 -0.206 0.000 1.250 200 R HN 0.405 nan 8.270 nan 0.000 0.465 201 V N 1.083 121.009 119.914 0.019 0.000 2.971 201 V HA 0.667 4.738 4.120 -0.082 0.000 0.309 201 V C -0.778 175.294 176.094 -0.036 0.000 1.130 201 V CA -0.971 61.231 62.300 -0.162 0.000 0.964 201 V CB 2.051 33.367 31.823 -0.845 0.000 1.029 201 V HN 0.944 nan 8.190 nan 0.000 0.427 202 R N 1.202 121.586 120.500 -0.194 0.000 2.808 202 R HA 0.898 5.189 4.340 -0.082 0.000 0.272 202 R C -1.075 175.331 176.300 0.177 0.000 0.995 202 R CA -0.592 55.388 56.100 -0.200 0.000 0.917 202 R CB 2.203 32.045 30.300 -0.763 0.000 1.217 202 R HN 0.541 nan 8.270 nan 0.000 0.471 203 S N 0.367 116.236 115.700 0.282 0.000 2.689 203 S HA 0.681 5.102 4.470 -0.082 0.000 0.306 203 S C -1.057 173.600 174.600 0.095 0.000 1.104 203 S CA -0.991 57.375 58.200 0.276 0.000 0.973 203 S CB 1.739 65.115 63.200 0.293 0.000 1.121 203 S HN 0.636 nan 8.310 nan 0.000 0.523 204 R N 0.499 120.870 120.500 -0.214 0.000 2.561 204 R HA 0.287 4.577 4.340 -0.082 0.000 0.266 204 R C -2.006 174.116 176.300 -0.297 0.000 1.091 204 R CA -0.610 55.223 56.100 -0.445 0.000 0.927 204 R CB 0.721 30.267 30.300 -1.256 0.000 1.240 204 R HN 0.625 nan 8.270 nan 0.000 0.449 205 F N 5.654 125.394 119.950 -0.350 0.000 2.652 205 F HA 0.364 4.839 4.527 -0.087 0.000 0.352 205 F C -0.575 175.074 175.800 -0.250 0.000 1.259 205 F CA 0.201 58.048 58.000 -0.255 0.000 1.249 205 F CB -0.188 38.674 39.000 -0.230 0.000 1.628 205 F HN 0.492 nan 8.300 nan 0.000 0.654 206 N N 4.505 122.972 118.700 -0.389 0.000 2.935 206 N HA 0.220 4.911 4.740 -0.082 0.000 0.248 206 N C -2.994 172.345 175.510 -0.285 0.000 1.276 206 N CA -1.157 51.696 53.050 -0.329 0.000 0.906 206 N CB 2.496 40.803 38.487 -0.300 0.000 1.564 206 N HN -0.015 nan 8.380 nan 0.000 0.500 207 P HA 0.279 nan 4.420 nan 0.000 0.272 207 P C 0.976 178.162 177.300 -0.190 0.000 1.408 207 P CA -0.068 62.920 63.100 -0.188 0.000 0.996 207 P CB 0.747 32.372 31.700 -0.126 0.000 1.481 208 L N -0.591 120.481 121.223 -0.251 0.000 2.102 208 L HA 0.020 4.311 4.340 -0.082 0.000 0.202 208 L C 1.852 178.584 176.870 -0.229 0.000 1.076 208 L CA 1.468 56.169 54.840 -0.231 0.000 0.761 208 L CB -0.319 41.573 42.059 -0.279 0.000 0.921 208 L HN 0.050 nan 8.230 nan 0.000 0.444 209 c N -0.998 117.383 118.600 -0.365 0.000 3.065 209 c HA 0.512 5.033 4.570 -0.082 0.000 0.285 209 c C 1.056 175.085 174.090 -0.101 0.000 1.257 209 c CA -0.290 55.901 56.329 -0.231 0.000 1.691 209 c CB -0.349 41.982 42.510 -0.299 0.000 2.089 209 c HN 0.541 nan 8.230 nan 0.000 0.630 210 G N -0.458 108.149 108.800 -0.322 0.000 2.600 210 G HA2 0.481 4.392 3.960 -0.082 0.000 0.293 210 G HA3 0.481 4.392 3.960 -0.082 0.000 0.293 210 G C -0.694 174.143 174.900 -0.106 0.000 1.408 210 G CA -0.027 45.046 45.100 -0.045 0.000 0.782 210 G HN -0.026 nan 8.290 nan 0.000 0.482 211 S N -0.026 115.649 115.700 -0.042 0.000 2.661 211 S HA 0.547 4.968 4.470 -0.082 0.000 0.245 211 S C 0.767 175.303 174.600 -0.106 0.000 1.117 211 S CA 0.165 58.312 58.200 -0.088 0.000 1.091 211 S CB 0.410 63.568 63.200 -0.070 0.000 0.887 211 S HN 1.148 nan 8.310 nan 0.000 0.491 212 A N 1.137 123.912 122.820 -0.075 0.000 2.520 212 A HA 0.206 4.477 4.320 -0.082 0.000 0.235 212 A C 0.950 178.385 177.584 -0.249 0.000 1.065 212 A CA 0.250 52.207 52.037 -0.134 0.000 0.764 212 A CB 0.260 19.222 19.000 -0.063 0.000 1.002 212 A HN 0.539 nan 8.150 nan 0.000 0.502 213 Q N -0.404 119.208 119.800 -0.315 0.000 2.353 213 Q HA 0.068 4.359 4.340 -0.082 0.000 0.240 213 Q C -0.404 175.392 176.000 -0.339 0.000 0.868 213 Q CA 0.270 55.866 55.803 -0.345 0.000 0.944 213 Q CB 0.326 28.887 28.738 -0.296 0.000 1.104 213 Q HN 0.938 nan 8.270 nan 0.000 0.531 214 H N -1.089 117.865 119.070 -0.194 0.000 2.502 214 H HA 0.118 4.623 4.556 -0.085 0.000 0.327 214 H C -0.963 174.211 175.328 -0.258 0.000 1.099 214 H CA -0.864 55.086 56.048 -0.164 0.000 1.323 214 H CB 0.698 30.374 29.762 -0.145 0.000 1.450 214 H HN 0.078 nan 8.280 nan 0.000 0.502 215 W N 1.426 122.700 121.300 -0.044 0.000 2.253 215 W HA 0.209 4.841 4.660 -0.046 0.000 0.348 215 W C 0.496 176.909 176.519 -0.177 0.000 1.229 215 W CA -0.611 56.642 57.345 -0.153 0.000 1.335 215 W CB 0.656 29.957 29.460 -0.265 0.000 1.165 215 W HN 0.565 nan 8.180 nan 0.000 0.631 216 S N 0.271 116.029 115.700 0.097 0.000 2.608 216 S HA 0.182 4.603 4.470 -0.082 0.000 0.261 216 S C 0.069 174.632 174.600 -0.061 0.000 1.314 216 S CA -0.824 57.393 58.200 0.030 0.000 0.992 216 S CB 0.474 63.718 63.200 0.074 0.000 0.935 216 S HN 0.521 nan 8.310 nan 0.000 0.564 217 E N -0.237 119.963 120.200 -0.000 0.000 2.425 217 E HA 0.024 4.325 4.350 -0.082 0.000 0.258 217 E C -0.682 175.874 176.600 -0.074 0.000 1.151 217 E CA 0.072 56.458 56.400 -0.024 0.000 0.958 217 E CB 0.318 30.075 29.700 0.096 0.000 0.968 217 E HN 0.655 nan 8.360 nan 0.000 0.451 218 W N 1.085 122.390 121.300 0.009 0.000 2.150 218 W HA 0.035 4.549 4.660 -0.243 0.000 0.341 218 W C 0.975 177.510 176.519 0.027 0.000 1.276 218 W CA -0.409 56.913 57.345 -0.038 0.000 1.238 218 W CB 0.547 29.944 29.460 -0.105 0.000 1.128 218 W HN 0.370 nan 8.180 nan 0.000 0.581 219 S N 1.300 117.174 115.700 0.290 0.000 2.593 219 S HA 0.083 4.504 4.470 -0.082 0.000 0.269 219 S C -0.240 174.541 174.600 0.302 0.000 1.334 219 S CA -0.802 57.523 58.200 0.208 0.000 1.015 219 S CB 0.302 63.559 63.200 0.095 0.000 0.912 219 S HN 0.387 nan 8.310 nan 0.000 0.541 220 H N 2.850 121.980 119.070 0.100 0.000 3.125 220 H HA 0.219 4.714 4.556 -0.102 0.000 0.310 220 H C -1.870 173.499 175.328 0.069 0.000 0.980 220 H CA -0.960 55.139 56.048 0.085 0.000 1.422 220 H CB -0.519 29.294 29.762 0.086 0.000 1.432 220 H HN 0.527 nan 8.280 nan 0.000 0.577 221 P HA 0.167 nan 4.420 nan 0.000 0.274 221 P C 0.106 177.408 177.300 0.003 0.000 1.237 221 P CA -0.351 62.780 63.100 0.051 0.000 0.793 221 P CB 1.137 32.837 31.700 0.001 0.000 0.977 222 I N -1.487 119.069 120.570 -0.024 0.000 3.067 222 I HA 0.601 4.722 4.170 -0.082 0.000 0.312 222 I C -0.598 175.424 176.117 -0.159 0.000 1.073 222 I CA -1.019 60.269 61.300 -0.021 0.000 1.016 222 I CB 2.331 40.440 38.000 0.181 0.000 1.227 222 I HN 0.288 nan 8.210 nan 0.000 0.456 223 H N 2.006 121.286 119.070 0.351 0.000 2.637 223 H HA 0.227 4.756 4.556 -0.045 0.000 0.363 223 H C -1.929 173.681 175.328 0.470 0.000 1.131 223 H CA -0.509 55.759 56.048 0.368 0.000 1.183 223 H CB 2.595 32.483 29.762 0.211 0.000 1.637 223 H HN 0.760 nan 8.280 nan 0.000 0.531 224 W N 3.709 125.270 121.300 0.436 0.000 2.278 224 W HA 0.388 4.993 4.660 -0.091 0.000 0.317 224 W C -0.378 176.314 176.519 0.288 0.000 1.030 224 W CA -0.686 56.870 57.345 0.352 0.000 1.334 224 W CB 1.235 30.941 29.460 0.410 0.000 1.215 224 W HN 0.812 nan 8.180 nan 0.000 0.405 225 G N 3.209 111.886 108.800 -0.206 0.000 2.651 225 G HA2 0.220 4.131 3.960 -0.082 0.000 0.260 225 G HA3 0.220 4.131 3.960 -0.082 0.000 0.260 225 G C 0.115 174.905 174.900 -0.184 0.000 1.216 225 G CA -0.441 44.568 45.100 -0.152 0.000 0.913 225 G HN 0.535 nan 8.290 nan 0.000 0.535 226 S N 0.000 115.644 115.700 -0.093 0.000 2.498 226 S HA 0.000 4.421 4.470 -0.082 0.000 0.327 226 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 226 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517