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 2kjh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASMRVVKELE DLQKKPPPYL RNLSSDDANV LVWHALLLPD QPPYHLKAFN DATA SEQUENCE LRISFPPEYP FKPPMIKFTT KIYHPNVDEN GQICLPIISS ENWKPCTKTC DATA SEQUENCE QVLEALNVLV NRPNIREPLR MDLADLLTQN PELFRKNAEE FTLRFGVDRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.646 177.584 0.104 0.000 1.274 2 A CA 0.000 52.119 52.037 0.137 0.000 0.836 2 A CB 0.000 19.079 19.000 0.132 0.000 0.831 3 S N 0.341 116.066 115.700 0.040 0.000 2.447 3 S HA -0.184 nan 4.470 nan 0.000 0.233 3 S C 1.834 176.426 174.600 -0.013 0.000 1.006 3 S CA 2.159 60.343 58.200 -0.027 0.000 0.957 3 S CB -0.030 63.156 63.200 -0.023 0.000 0.773 3 S HN 0.117 8.455 8.310 0.048 0.000 0.507 4 M N 1.556 121.171 119.600 0.024 0.000 2.082 4 M HA -0.313 nan 4.480 nan 0.000 0.258 4 M C 1.893 178.216 176.300 0.040 0.000 1.069 4 M CA 2.951 58.268 55.300 0.029 0.000 1.102 4 M CB -1.077 31.544 32.600 0.036 0.000 1.336 4 M HN 0.049 8.325 8.290 0.037 0.035 0.404 5 R N -0.900 119.640 120.500 0.067 0.000 2.075 5 R HA -0.265 nan 4.340 nan 0.000 0.232 5 R C 2.139 178.494 176.300 0.092 0.000 1.126 5 R CA 3.417 59.579 56.100 0.103 0.000 0.963 5 R CB -0.137 30.261 30.300 0.164 0.000 0.858 5 R HN -0.509 7.808 8.270 0.079 0.000 0.435 6 V N 0.090 119.989 119.914 -0.025 0.000 2.332 6 V HA -0.388 nan 4.120 nan 0.000 0.248 6 V C 2.160 178.288 176.094 0.057 0.000 1.055 6 V CA 4.238 66.407 62.300 -0.218 0.000 1.038 6 V CB -0.774 30.660 31.823 -0.648 0.000 0.651 6 V HN -0.579 7.525 8.190 -0.023 0.073 0.450 7 V N -0.223 119.705 119.914 0.023 0.000 2.343 7 V HA -0.473 nan 4.120 nan 0.000 0.247 7 V C 1.856 177.978 176.094 0.047 0.000 1.051 7 V CA 4.537 66.859 62.300 0.037 0.000 1.036 7 V CB -1.171 30.659 31.823 0.011 0.000 0.654 7 V HN 0.432 8.615 8.190 -0.012 0.000 0.451 8 K N -0.399 120.037 120.400 0.061 0.000 2.026 8 K HA -0.350 nan 4.320 nan 0.000 0.208 8 K C 1.807 178.461 176.600 0.091 0.000 1.048 8 K CA 2.970 59.293 56.287 0.061 0.000 0.929 8 K CB -0.516 32.021 32.500 0.062 0.000 0.713 8 K HN -0.242 7.961 8.250 0.059 0.082 0.439 9 E N -0.398 119.907 120.200 0.175 0.000 2.085 9 E HA -0.382 nan 4.350 nan 0.000 0.194 9 E C 2.635 179.342 176.600 0.178 0.000 0.994 9 E CA 3.047 59.612 56.400 0.274 0.000 0.801 9 E CB -0.088 29.901 29.700 0.481 0.000 0.743 9 E HN 0.068 8.429 8.360 0.180 0.108 0.453 10 L N -0.070 121.204 121.223 0.085 0.000 2.027 10 L HA -0.316 nan 4.340 nan 0.000 0.206 10 L C 1.727 178.467 176.870 -0.217 0.000 1.074 10 L CA 3.320 57.941 54.840 -0.364 0.000 0.745 10 L CB -0.208 41.602 42.059 -0.414 0.000 0.898 10 L HN -0.045 8.328 8.230 0.248 0.006 0.433 11 E N -1.296 118.847 120.200 -0.095 0.000 2.118 11 E HA -0.404 nan 4.350 nan 0.000 0.195 11 E C 2.934 179.500 176.600 -0.057 0.000 0.992 11 E CA 3.253 59.611 56.400 -0.071 0.000 0.804 11 E CB -0.801 28.879 29.700 -0.033 0.000 0.741 11 E HN 0.221 8.447 8.360 -0.044 0.108 0.458 12 D N 0.573 120.956 120.400 -0.029 0.000 2.103 12 D HA -0.149 nan 4.640 nan 0.000 0.199 12 D C 2.504 178.783 176.300 -0.034 0.000 0.978 12 D CA 3.394 57.386 54.000 -0.013 0.000 0.829 12 D CB 0.011 40.826 40.800 0.025 0.000 0.981 12 D HN -0.047 8.306 8.370 -0.008 0.013 0.464 13 L N -1.655 119.535 121.223 -0.056 0.000 2.201 13 L HA -0.244 nan 4.340 nan 0.000 0.212 13 L C 1.595 178.395 176.870 -0.117 0.000 1.105 13 L CA 2.216 57.007 54.840 -0.081 0.000 0.775 13 L CB -0.020 41.976 42.059 -0.106 0.000 0.913 13 L HN -0.189 8.008 8.230 -0.055 0.000 0.440 14 Q N -4.201 115.514 119.800 -0.142 0.000 2.472 14 Q HA -0.122 nan 4.340 nan 0.000 0.208 14 Q C 0.672 176.621 176.000 -0.086 0.000 0.958 14 Q CA 1.736 57.461 55.803 -0.130 0.000 0.932 14 Q CB 0.156 28.803 28.738 -0.151 0.000 1.007 14 Q HN -0.048 8.107 8.270 -0.154 0.023 0.508 15 K N -2.238 118.121 120.400 -0.068 0.000 2.313 15 K HA -0.009 nan 4.320 nan 0.000 0.197 15 K C 0.118 176.692 176.600 -0.044 0.000 1.061 15 K CA 1.110 57.368 56.287 -0.049 0.000 0.980 15 K CB 1.594 34.072 32.500 -0.037 0.000 0.888 15 K HN -0.587 7.433 8.250 -0.070 0.188 0.502 16 K N -0.792 119.581 120.400 -0.046 0.000 2.920 16 K HA 0.333 nan 4.320 nan 0.000 0.175 16 K C -2.757 173.806 176.600 -0.061 0.000 1.099 16 K CA -2.251 54.009 56.287 -0.044 0.000 0.939 16 K CB 0.987 33.470 32.500 -0.029 0.000 1.148 16 K HN -0.562 7.659 8.250 -0.050 0.000 0.613 17 P HA 0.375 nan 4.420 nan 0.000 0.279 17 P C -1.803 175.405 177.300 -0.153 0.000 1.239 17 P CA -2.021 61.014 63.100 -0.107 0.000 0.789 17 P CB -0.688 30.953 31.700 -0.097 0.000 0.933 18 P HA 0.109 nan 4.420 nan 0.000 0.269 18 P C 0.065 177.126 177.300 -0.399 0.000 1.215 18 P CA -1.464 61.368 63.100 -0.447 0.000 0.780 18 P CB -0.854 30.262 31.700 -0.973 0.000 0.898 19 P HA -0.138 nan 4.420 nan 0.000 0.228 19 P C -1.077 176.215 177.300 -0.013 0.000 1.151 19 P CA 1.719 64.763 63.100 -0.094 0.000 0.770 19 P CB 0.063 31.765 31.700 0.004 0.000 0.786 20 Y N -8.752 111.579 120.300 0.052 0.000 2.507 20 Y HA 0.281 nan 4.550 nan 0.000 0.254 20 Y C -1.946 173.997 175.900 0.072 0.000 1.171 20 Y CA -3.497 54.644 58.100 0.067 0.000 1.238 20 Y CB -0.794 37.711 38.460 0.074 0.000 1.148 20 Y HN -0.763 6.993 8.280 -0.753 0.073 0.525 21 L N 0.649 121.843 121.223 -0.049 0.000 2.457 21 L HA 0.439 nan 4.340 nan 0.000 0.266 21 L C -1.385 175.476 176.870 -0.015 0.000 0.979 21 L CA 0.006 54.857 54.840 0.019 0.000 0.857 21 L CB 1.811 43.857 42.059 -0.021 0.000 1.213 21 L HN -0.449 7.481 8.230 -0.209 0.174 0.418 22 R N 4.108 124.624 120.500 0.027 0.000 2.892 22 R HA 0.322 nan 4.340 nan 0.000 0.265 22 R C -1.396 174.915 176.300 0.018 0.000 1.025 22 R CA -1.886 54.219 56.100 0.007 0.000 0.982 22 R CB 3.177 33.486 30.300 0.014 0.000 1.185 22 R HN 0.532 8.842 8.270 0.066 0.000 0.484 23 N N -4.439 114.261 118.700 0.000 0.000 2.754 23 N HA -0.354 nan 4.740 nan 0.000 0.248 23 N C -1.635 173.877 175.510 0.005 0.000 1.093 23 N CA 0.777 53.830 53.050 0.005 0.000 0.699 23 N CB -1.390 37.113 38.487 0.028 0.000 1.016 23 N HN 0.405 8.777 8.380 -0.012 0.000 0.552 24 L N -1.609 119.595 121.223 -0.033 0.000 2.315 24 L HA 0.213 nan 4.340 nan 0.000 0.283 24 L C -0.745 176.044 176.870 -0.136 0.000 1.089 24 L CA 0.159 54.955 54.840 -0.073 0.000 0.833 24 L CB 0.660 42.644 42.059 -0.124 0.000 1.170 24 L HN -0.578 7.612 8.230 -0.045 0.013 0.442 25 S N 6.458 122.092 115.700 -0.110 0.000 2.625 25 S HA 0.379 nan 4.470 nan 0.000 0.271 25 S C -2.005 172.544 174.600 -0.085 0.000 1.161 25 S CA -1.057 57.060 58.200 -0.138 0.000 0.820 25 S CB 3.424 66.573 63.200 -0.086 0.000 1.137 25 S HN 0.766 9.063 8.310 -0.021 0.000 0.470 26 S N 0.566 116.216 115.700 -0.084 0.000 2.614 26 S HA 0.273 nan 4.470 nan 0.000 0.265 26 S C -0.927 173.712 174.600 0.065 0.000 1.303 26 S CA -0.508 57.727 58.200 0.058 0.000 1.000 26 S CB 0.762 63.986 63.200 0.041 0.000 0.935 26 S HN 0.070 8.311 8.310 -0.116 0.000 0.551 27 D N 1.308 121.813 120.400 0.174 0.000 2.423 27 D HA -0.016 nan 4.640 nan 0.000 0.238 27 D C 0.754 177.037 176.300 -0.027 0.000 1.142 27 D CA 0.919 54.952 54.000 0.055 0.000 0.884 27 D CB 1.462 42.401 40.800 0.232 0.000 1.199 27 D HN -0.085 8.451 8.370 0.276 0.000 0.438 28 D N 5.483 125.826 120.400 -0.094 0.000 2.221 28 D HA -0.212 nan 4.640 nan 0.000 0.204 28 D C 0.099 176.391 176.300 -0.014 0.000 0.982 28 D CA 2.282 56.247 54.000 -0.059 0.000 0.857 28 D CB 0.456 41.216 40.800 -0.065 0.000 0.934 28 D HN 0.428 8.692 8.370 -0.176 0.000 0.475 29 A N -3.835 118.992 122.820 0.012 0.000 2.585 29 A HA 0.236 nan 4.320 nan 0.000 0.281 29 A C -1.555 176.053 177.584 0.040 0.000 0.945 29 A CA -0.043 52.007 52.037 0.022 0.000 1.031 29 A CB 0.835 19.848 19.000 0.021 0.000 1.221 29 A HN -0.321 8.178 8.150 0.022 -0.335 0.496 30 N N -0.714 118.019 118.700 0.056 0.000 2.600 30 N HA 0.009 nan 4.740 nan 0.000 0.272 30 N C -1.829 173.736 175.510 0.092 0.000 1.095 30 N CA 0.593 53.686 53.050 0.071 0.000 0.993 30 N CB 3.095 41.636 38.487 0.091 0.000 1.603 30 N HN -0.722 7.583 8.380 0.053 0.107 0.526 31 V N 3.976 123.927 119.914 0.062 0.000 3.306 31 V HA 0.048 nan 4.120 nan 0.000 0.264 31 V C -0.455 175.665 176.094 0.042 0.000 1.149 31 V CA 1.015 63.354 62.300 0.064 0.000 1.143 31 V CB 0.143 31.979 31.823 0.021 0.000 0.767 31 V HN 0.479 8.694 8.190 0.041 0.000 0.476 32 L N -3.046 118.190 121.223 0.022 0.000 2.611 32 L HA 0.126 nan 4.340 nan 0.000 0.229 32 L C -1.420 175.536 176.870 0.143 0.000 1.137 32 L CA 0.139 54.963 54.840 -0.028 0.000 0.901 32 L CB -0.101 41.962 42.059 0.008 0.000 1.098 32 L HN -0.168 8.372 8.230 0.044 -0.284 0.456 33 V N -1.016 119.026 119.914 0.213 0.000 2.443 33 V HA 0.416 nan 4.120 nan 0.000 0.293 33 V C -1.660 174.735 176.094 0.502 0.000 1.021 33 V CA -1.670 60.793 62.300 0.271 0.000 0.848 33 V CB 1.527 33.472 31.823 0.204 0.000 0.998 33 V HN -0.866 7.361 8.190 0.206 0.087 0.424 34 W N 6.378 127.789 121.300 0.185 0.000 2.438 34 W HA 0.599 nan 4.660 nan 0.000 0.324 34 W C -0.503 176.063 176.519 0.078 0.000 1.119 34 W CA -2.998 54.449 57.345 0.170 0.000 1.221 34 W CB 1.433 31.012 29.460 0.199 0.000 1.253 34 W HN 0.784 9.090 8.180 0.387 0.107 0.555 35 H N 1.617 120.816 119.070 0.215 0.000 2.547 35 H HA 0.673 nan 4.556 nan 0.000 0.342 35 H C -1.998 173.379 175.328 0.081 0.000 1.048 35 H CA -0.801 55.320 56.048 0.122 0.000 1.204 35 H CB 3.020 32.828 29.762 0.078 0.000 1.493 35 H HN 0.991 9.495 8.280 0.372 0.000 0.511 36 A N 2.490 125.407 122.820 0.160 0.000 2.606 36 A HA 0.842 nan 4.320 nan 0.000 0.293 36 A C -2.891 174.769 177.584 0.127 0.000 1.082 36 A CA -0.659 51.450 52.037 0.121 0.000 0.685 36 A CB 4.026 23.093 19.000 0.112 0.000 1.284 36 A HN 0.390 8.610 8.150 0.117 0.000 0.408 37 L N -0.343 120.952 121.223 0.119 0.000 2.298 37 L HA 0.701 nan 4.340 nan 0.000 0.284 37 L C -1.474 175.496 176.870 0.167 0.000 1.013 37 L CA -1.330 53.594 54.840 0.139 0.000 0.824 37 L CB 1.968 44.086 42.059 0.099 0.000 1.221 37 L HN 0.713 9.000 8.230 0.095 0.000 0.418 38 L N 6.039 127.404 121.223 0.237 0.000 2.305 38 L HA 0.429 nan 4.340 nan 0.000 0.281 38 L C -2.028 174.998 176.870 0.261 0.000 1.085 38 L CA -0.720 54.289 54.840 0.282 0.000 0.813 38 L CB 1.723 43.995 42.059 0.354 0.000 1.157 38 L HN 1.046 9.336 8.230 0.280 0.108 0.436 39 L N 7.977 129.351 121.223 0.252 0.000 2.371 39 L HA 0.386 nan 4.340 nan 0.000 0.262 39 L C -2.089 174.919 176.870 0.230 0.000 1.054 39 L CA -2.468 52.497 54.840 0.209 0.000 0.924 39 L CB -0.192 41.970 42.059 0.172 0.000 1.295 39 L HN 0.584 8.880 8.230 0.300 0.114 0.441 40 P HA 0.135 nan 4.420 nan 0.000 0.275 40 P C -0.798 176.643 177.300 0.235 0.000 1.228 40 P CA -0.618 62.601 63.100 0.199 0.000 0.786 40 P CB 0.931 32.766 31.700 0.225 0.000 0.927 41 D N 1.241 121.752 120.400 0.184 0.000 2.338 41 D HA -0.014 nan 4.640 nan 0.000 0.208 41 D C 0.159 176.592 176.300 0.222 0.000 0.997 41 D CA 0.416 54.521 54.000 0.175 0.000 0.880 41 D CB 1.308 42.166 40.800 0.096 0.000 0.980 41 D HN 0.251 8.990 8.370 0.126 -0.294 0.509 42 Q N 0.815 120.767 119.800 0.253 0.000 2.330 42 Q HA 0.050 nan 4.340 nan 0.000 0.279 42 Q C -1.778 174.496 176.000 0.455 0.000 1.024 42 Q CA -0.940 55.053 55.803 0.317 0.000 0.900 42 Q CB 0.625 29.556 28.738 0.322 0.000 1.221 42 Q HN -0.345 8.359 8.270 0.206 -0.310 0.396 43 P HA 0.249 nan 4.420 nan 0.000 0.279 43 P C -2.304 175.036 177.300 0.067 0.000 1.239 43 P CA -1.758 61.529 63.100 0.312 0.000 0.789 43 P CB -0.188 31.674 31.700 0.271 0.000 0.933 44 P HA 0.284 nan 4.420 nan 0.000 0.266 44 P C -0.370 176.774 177.300 -0.260 0.000 1.561 44 P CA -0.252 62.699 63.100 -0.248 0.000 1.089 44 P CB 0.634 32.178 31.700 -0.261 0.000 1.534 45 Y N 0.540 120.904 120.300 0.106 0.000 2.574 45 Y HA -0.353 nan 4.550 nan 0.000 0.294 45 Y C 1.697 177.662 175.900 0.109 0.000 1.142 45 Y CA 3.007 61.228 58.100 0.202 0.000 1.314 45 Y CB -1.481 37.169 38.460 0.317 0.000 0.991 45 Y HN -0.379 7.774 8.280 -0.058 0.092 0.555 46 H N -3.108 116.085 119.070 0.205 0.000 2.556 46 H HA -0.035 nan 4.556 nan 0.000 0.268 46 H C 0.308 175.669 175.328 0.055 0.000 0.996 46 H CA 1.441 57.563 56.048 0.124 0.000 1.157 46 H CB -1.168 28.659 29.762 0.109 0.000 1.355 46 H HN -0.357 7.950 8.280 0.149 0.063 0.597 47 L N -2.750 118.297 121.223 -0.293 0.000 2.270 47 L HA -0.097 nan 4.340 nan 0.000 0.210 47 L C -0.434 176.363 176.870 -0.122 0.000 1.104 47 L CA 1.294 56.004 54.840 -0.218 0.000 0.804 47 L CB 0.497 42.398 42.059 -0.263 0.000 0.937 47 L HN -0.417 7.548 8.230 -0.319 0.073 0.450 48 K N -5.391 114.919 120.400 -0.151 0.000 2.213 48 K HA 0.506 nan 4.320 nan 0.000 0.254 48 K C -2.325 174.095 176.600 -0.299 0.000 1.062 48 K CA -2.605 53.547 56.287 -0.225 0.000 0.884 48 K CB 4.211 36.526 32.500 -0.308 0.000 1.437 48 K HN -0.887 7.253 8.250 -0.134 0.029 0.464 49 A N -2.251 120.335 122.820 -0.390 0.000 2.423 49 A HA 0.847 nan 4.320 nan 0.000 0.304 49 A C -2.356 174.936 177.584 -0.488 0.000 1.104 49 A CA -1.603 50.250 52.037 -0.307 0.000 0.757 49 A CB 3.358 22.315 19.000 -0.072 0.000 1.313 49 A HN 0.843 8.667 8.150 -0.357 0.112 0.423 50 F N -2.453 117.602 119.950 0.175 0.000 2.493 50 F HA 0.446 nan 4.527 nan 0.000 0.329 50 F C -1.259 174.703 175.800 0.271 0.000 1.126 50 F CA -1.859 56.277 58.000 0.227 0.000 0.937 50 F CB 3.035 42.171 39.000 0.227 0.000 1.146 50 F HN 0.358 8.768 8.300 0.183 0.000 0.442 51 N N 3.488 122.431 118.700 0.404 0.000 2.488 51 N HA 0.595 nan 4.740 nan 0.000 0.274 51 N C -1.557 174.103 175.510 0.250 0.000 1.111 51 N CA 0.380 53.593 53.050 0.271 0.000 0.974 51 N CB 1.894 40.503 38.487 0.202 0.000 1.089 51 N HN 0.483 9.102 8.380 0.399 0.000 0.465 52 L N -0.331 120.940 121.223 0.080 0.000 2.354 52 L HA 0.909 nan 4.340 nan 0.000 0.269 52 L C -2.494 174.296 176.870 -0.134 0.000 1.005 52 L CA -1.768 52.992 54.840 -0.134 0.000 0.819 52 L CB 3.124 44.975 42.059 -0.346 0.000 1.311 52 L HN 0.710 8.996 8.230 0.093 0.000 0.423 53 R N 1.301 121.688 120.500 -0.188 0.000 2.337 53 R HA 0.524 nan 4.340 nan 0.000 0.319 53 R C -1.290 174.905 176.300 -0.175 0.000 0.954 53 R CA -1.520 54.454 56.100 -0.209 0.000 0.840 53 R CB 2.598 32.770 30.300 -0.212 0.000 1.164 53 R HN 0.954 8.985 8.270 -0.212 0.112 0.472 54 I N 8.562 129.064 120.570 -0.112 0.000 2.304 54 I HA 0.278 nan 4.170 nan 0.000 0.291 54 I C -1.289 174.687 176.117 -0.235 0.000 1.018 54 I CA -0.684 60.484 61.300 -0.220 0.000 1.260 54 I CB 0.573 38.445 38.000 -0.213 0.000 1.390 54 I HN 0.444 8.643 8.210 -0.019 0.000 0.475 55 S N 8.235 123.746 115.700 -0.315 0.000 2.420 55 S HA 0.470 nan 4.470 nan 0.000 0.313 55 S C -1.118 173.270 174.600 -0.355 0.000 1.079 55 S CA -0.907 57.163 58.200 -0.215 0.000 1.104 55 S CB -0.054 63.057 63.200 -0.148 0.000 0.969 55 S HN 0.843 8.832 8.310 -0.346 0.113 0.471 56 F N 6.234 125.996 119.950 -0.314 0.000 2.420 56 F HA 0.251 nan 4.527 nan 0.000 0.352 56 F C -1.827 173.855 175.800 -0.196 0.000 1.108 56 F CA -1.953 55.818 58.000 -0.382 0.000 1.162 56 F CB 0.403 39.042 39.000 -0.603 0.000 1.118 56 F HN 0.806 9.082 8.300 0.132 0.104 0.510 57 P HA 0.316 nan 4.420 nan 0.000 0.277 57 P C -1.375 176.002 177.300 0.128 0.000 1.240 57 P CA -2.205 60.930 63.100 0.058 0.000 0.798 57 P CB -0.225 31.499 31.700 0.041 0.000 0.979 58 P HA -0.043 nan 4.420 nan 0.000 0.225 58 P C -0.660 176.737 177.300 0.161 0.000 1.148 58 P CA 1.695 64.860 63.100 0.109 0.000 0.779 58 P CB 0.029 31.772 31.700 0.072 0.000 0.780 59 E N -3.597 116.716 120.200 0.188 0.000 2.394 59 E HA 0.045 nan 4.350 nan 0.000 0.191 59 E C -1.668 175.150 176.600 0.363 0.000 1.044 59 E CA -1.145 55.412 56.400 0.262 0.000 0.939 59 E CB -1.256 28.565 29.700 0.202 0.000 1.089 59 E HN 0.174 8.571 8.360 0.157 0.058 0.456 60 Y N 3.266 123.663 120.300 0.163 0.000 2.597 60 Y HA -0.265 nan 4.550 nan 0.000 0.336 60 Y C -2.236 173.682 175.900 0.031 0.000 1.216 60 Y CA -0.346 57.829 58.100 0.125 0.000 1.463 60 Y CB 0.889 39.430 38.460 0.135 0.000 1.303 60 Y HN -0.759 7.654 8.280 0.372 0.091 0.576 61 P HA 0.234 nan 4.420 nan 0.000 0.259 61 P C -0.604 176.532 177.300 -0.273 0.000 1.530 61 P CA -0.193 62.361 63.100 -0.910 0.000 1.022 61 P CB 0.342 31.490 31.700 -0.920 0.000 1.514 62 F N 0.742 120.733 119.950 0.068 0.000 2.325 62 F HA -0.204 nan 4.527 nan 0.000 0.299 62 F C 0.660 176.626 175.800 0.276 0.000 1.090 62 F CA 2.416 60.522 58.000 0.178 0.000 1.392 62 F CB -0.157 38.898 39.000 0.091 0.000 1.053 62 F HN -0.146 7.998 8.300 -0.112 0.088 0.521 63 K N -0.789 119.771 120.400 0.267 0.000 2.206 63 K HA 0.242 nan 4.320 nan 0.000 0.264 63 K C -2.452 173.928 176.600 -0.367 0.000 0.967 63 K CA -2.896 53.384 56.287 -0.012 0.000 0.844 63 K CB 1.445 33.968 32.500 0.037 0.000 1.099 63 K HN -0.789 7.591 8.250 0.256 0.023 0.441 64 P HA 0.224 nan 4.420 nan 0.000 0.271 64 P C -2.336 174.559 177.300 -0.676 0.000 1.216 64 P CA -2.004 60.205 63.100 -1.484 0.000 0.771 64 P CB -0.517 30.305 31.700 -1.463 0.000 0.864 65 P HA 0.007 nan 4.420 nan 0.000 0.276 65 P C -1.106 175.892 177.300 -0.505 0.000 1.253 65 P CA -0.506 62.224 63.100 -0.616 0.000 0.766 65 P CB 0.811 31.912 31.700 -0.999 0.000 0.845 66 M N 5.645 125.003 119.600 -0.403 0.000 2.156 66 M HA 0.063 nan 4.480 nan 0.000 0.345 66 M C -0.782 175.343 176.300 -0.292 0.000 1.398 66 M CA 0.219 55.343 55.300 -0.292 0.000 1.148 66 M CB 0.454 32.928 32.600 -0.209 0.000 1.663 66 M HN 0.166 8.223 8.290 -0.388 0.000 0.464 67 I N 5.234 125.644 120.570 -0.266 0.000 2.359 67 I HA 0.453 nan 4.170 nan 0.000 0.294 67 I C -1.683 174.297 176.117 -0.228 0.000 0.987 67 I CA -0.675 60.466 61.300 -0.265 0.000 1.225 67 I CB 0.461 38.297 38.000 -0.272 0.000 1.366 67 I HN 0.361 8.425 8.210 -0.244 0.000 0.466 68 K N 2.359 122.620 120.400 -0.231 0.000 2.480 68 K HA 0.671 nan 4.320 nan 0.000 0.258 68 K C -1.687 174.784 176.600 -0.215 0.000 0.990 68 K CA -2.391 53.801 56.287 -0.158 0.000 0.857 68 K CB 3.790 36.250 32.500 -0.067 0.000 1.384 68 K HN 0.426 8.534 8.250 -0.237 0.000 0.446 69 F N 0.452 120.391 119.950 -0.019 0.000 2.404 69 F HA 0.249 nan 4.527 nan 0.000 0.345 69 F C 0.228 176.047 175.800 0.032 0.000 1.110 69 F CA 0.583 58.591 58.000 0.013 0.000 1.130 69 F CB 1.159 40.162 39.000 0.004 0.000 1.129 69 F HN 0.211 8.638 8.300 0.212 0.000 0.500 70 T N 6.088 120.780 114.554 0.230 0.000 2.937 70 T HA -0.036 nan 4.350 nan 0.000 0.260 70 T C 0.724 175.552 174.700 0.212 0.000 1.051 70 T CA 2.357 64.556 62.100 0.166 0.000 1.141 70 T CB 0.299 69.240 68.868 0.122 0.000 0.879 70 T HN 0.759 9.026 8.240 0.237 0.116 0.459 71 T N 3.124 117.857 114.554 0.299 0.000 2.914 71 T HA 0.197 nan 4.350 nan 0.000 0.313 71 T C -0.559 174.307 174.700 0.277 0.000 1.137 71 T CA -1.074 61.209 62.100 0.304 0.000 0.946 71 T CB 0.612 69.718 68.868 0.397 0.000 1.558 71 T HN -0.659 7.806 8.240 0.375 0.000 0.565 72 K N 0.864 121.455 120.400 0.318 0.000 2.450 72 K HA 0.343 nan 4.320 nan 0.000 0.257 72 K C -1.665 175.146 176.600 0.351 0.000 0.953 72 K CA -1.880 54.582 56.287 0.292 0.000 0.844 72 K CB 1.208 33.880 32.500 0.285 0.000 1.103 72 K HN -0.049 8.438 8.250 0.396 0.000 0.429 73 I N 2.225 122.747 120.570 -0.079 0.000 2.389 73 I HA 0.160 nan 4.170 nan 0.000 0.288 73 I C -1.362 174.676 176.117 -0.131 0.000 0.999 73 I CA -1.511 59.534 61.300 -0.426 0.000 1.129 73 I CB 2.279 39.393 38.000 -1.477 0.000 1.288 73 I HN 0.277 8.387 8.210 -0.167 0.000 0.444 74 Y N 11.040 131.293 120.300 -0.080 0.000 2.623 74 Y HA -0.001 nan 4.550 nan 0.000 0.341 74 Y C -1.917 174.041 175.900 0.096 0.000 1.292 74 Y CA -0.897 57.060 58.100 -0.239 0.000 1.840 74 Y CB -1.456 36.750 38.460 -0.423 0.000 1.865 74 Y HN 0.550 9.077 8.280 0.412 0.000 0.440 75 H N 6.778 125.735 119.070 -0.189 0.000 2.600 75 H HA 0.384 nan 4.556 nan 0.000 0.357 75 H C -1.424 173.814 175.328 -0.150 0.000 1.106 75 H CA -3.242 52.756 56.048 -0.084 0.000 1.193 75 H CB 3.801 33.388 29.762 -0.292 0.000 1.594 75 H HN -0.125 8.029 8.280 -0.143 0.040 0.526 76 P HA -0.105 nan 4.420 nan 0.000 0.231 76 P C -0.483 176.648 177.300 -0.282 0.000 1.158 76 P CA 1.653 64.545 63.100 -0.348 0.000 0.763 76 P CB 0.223 31.683 31.700 -0.399 0.000 0.805 77 N N -3.157 115.389 118.700 -0.256 0.000 2.204 77 N HA 0.083 nan 4.740 nan 0.000 0.219 77 N C -1.209 174.309 175.510 0.012 0.000 1.151 77 N CA 0.248 53.263 53.050 -0.060 0.000 0.867 77 N CB 1.528 40.043 38.487 0.047 0.000 1.043 77 N HN -0.613 7.446 8.380 -0.387 0.089 0.516 78 V N -0.676 119.216 119.914 -0.036 0.000 2.876 78 V HA 0.394 nan 4.120 nan 0.000 0.312 78 V C -1.551 174.494 176.094 -0.082 0.000 1.085 78 V CA -1.948 60.325 62.300 -0.044 0.000 0.945 78 V CB 3.172 34.911 31.823 -0.140 0.000 1.017 78 V HN -0.155 7.807 8.190 -0.093 0.172 0.428 79 D N 3.836 124.209 120.400 -0.046 0.000 2.423 79 D HA 0.086 nan 4.640 nan 0.000 0.255 79 D C 0.308 176.576 176.300 -0.054 0.000 1.174 79 D CA -1.067 52.902 54.000 -0.053 0.000 1.008 79 D CB 2.407 43.191 40.800 -0.027 0.000 1.101 79 D HN 0.115 8.480 8.370 -0.008 0.000 0.516 80 E N -0.432 119.739 120.200 -0.048 0.000 2.204 80 E HA -0.220 nan 4.350 nan 0.000 0.194 80 E C 0.056 176.655 176.600 -0.002 0.000 0.989 80 E CA 2.037 58.419 56.400 -0.031 0.000 0.824 80 E CB -0.184 29.502 29.700 -0.023 0.000 0.756 80 E HN 0.397 8.729 8.360 -0.047 0.000 0.477 81 N N -2.821 115.881 118.700 0.004 0.000 2.220 81 N HA -0.074 nan 4.740 nan 0.000 0.182 81 N C -0.334 175.205 175.510 0.049 0.000 1.023 81 N CA 1.799 54.862 53.050 0.021 0.000 0.856 81 N CB 1.292 39.789 38.487 0.016 0.000 0.997 81 N HN -0.366 8.497 8.380 -0.004 -0.485 0.429 82 G N -5.550 103.285 108.800 0.058 0.000 2.665 82 G HA2 -0.226 nan 3.960 nan 0.000 0.220 82 G HA3 -0.226 nan 3.960 nan 0.000 0.220 82 G C -1.509 173.478 174.900 0.146 0.000 1.002 82 G CA -0.292 44.886 45.100 0.129 0.000 0.893 82 G HN 0.149 8.930 8.290 0.035 -0.471 0.586 83 Q N 0.451 120.295 119.800 0.074 0.000 2.260 83 Q HA 0.379 nan 4.340 nan 0.000 0.242 83 Q C -1.206 174.832 176.000 0.062 0.000 0.932 83 Q CA -0.736 55.095 55.803 0.047 0.000 0.891 83 Q CB 1.830 30.573 28.738 0.010 0.000 1.222 83 Q HN 0.685 9.458 8.270 0.045 -0.476 0.453 84 I N -4.574 116.020 120.570 0.039 0.000 3.074 84 I HA 0.450 nan 4.170 nan 0.000 0.310 84 I C -0.022 176.097 176.117 0.002 0.000 1.153 84 I CA -1.426 59.899 61.300 0.042 0.000 0.993 84 I CB 2.567 40.613 38.000 0.077 0.000 1.237 84 I HN -0.145 8.070 8.210 0.009 0.000 0.443 85 C N 5.346 124.648 119.300 0.004 0.000 2.492 85 C HA 0.449 4.898 4.460 -0.019 0.000 0.284 85 C C -1.442 173.546 174.990 -0.004 0.000 1.082 85 C CA -0.395 58.618 59.018 -0.009 0.000 1.555 85 C CB -1.658 26.075 27.740 -0.012 0.000 1.798 85 C HN 0.258 nan 8.230 nan 0.000 0.413 86 L N 4.698 125.914 121.223 -0.011 0.000 2.262 86 L HA 0.388 nan 4.340 nan 0.000 0.288 86 L C -1.439 175.437 176.870 0.010 0.000 1.035 86 L CA -2.744 52.096 54.840 -0.000 0.000 0.820 86 L CB 1.170 43.224 42.059 -0.009 0.000 1.204 86 L HN -0.044 8.171 8.230 -0.025 0.000 0.424 87 P HA -0.168 nan 4.420 nan 0.000 0.218 87 P C 1.756 179.100 177.300 0.072 0.000 1.148 87 P CA 2.315 65.436 63.100 0.036 0.000 0.822 87 P CB 0.134 31.851 31.700 0.029 0.000 0.784 88 I N -3.795 116.824 120.570 0.082 0.000 2.454 88 I HA -0.270 nan 4.170 nan 0.000 0.254 88 I C -0.926 175.347 176.117 0.259 0.000 1.156 88 I CA 2.371 63.758 61.300 0.144 0.000 1.433 88 I CB 0.408 38.480 38.000 0.120 0.000 1.082 88 I HN -0.345 7.872 8.210 0.058 0.027 0.432 89 I N -8.139 112.503 120.570 0.119 0.000 3.326 89 I HA 0.295 nan 4.170 nan 0.000 0.336 89 I C -0.868 175.193 176.117 -0.093 0.000 1.543 89 I CA -1.851 59.436 61.300 -0.022 0.000 1.013 89 I CB -0.503 37.388 38.000 -0.182 0.000 1.468 89 I HN -0.558 7.540 8.210 0.059 0.147 0.515 90 S N 2.353 118.060 115.700 0.011 0.000 2.745 90 S HA 0.256 nan 4.470 nan 0.000 0.292 90 S C 0.551 175.158 174.600 0.011 0.000 1.133 90 S CA -1.113 57.080 58.200 -0.012 0.000 0.998 90 S CB 2.342 65.549 63.200 0.012 0.000 1.087 90 S HN -0.440 7.868 8.310 0.094 0.058 0.551 91 S N 0.736 116.433 115.700 -0.004 0.000 2.603 91 S HA 0.101 nan 4.470 nan 0.000 0.220 91 S C 0.177 174.802 174.600 0.041 0.000 0.967 91 S CA 1.991 60.200 58.200 0.014 0.000 0.920 91 S CB -0.147 63.048 63.200 -0.008 0.000 0.773 91 S HN 0.421 8.720 8.310 -0.018 0.000 0.529 92 E N 0.020 120.246 120.200 0.043 0.000 2.431 92 E HA 0.076 nan 4.350 nan 0.000 0.200 92 E C -1.041 175.596 176.600 0.061 0.000 0.995 92 E CA -0.006 56.419 56.400 0.042 0.000 0.915 92 E CB 0.825 30.540 29.700 0.025 0.000 0.930 92 E HN -0.454 7.836 8.360 0.037 0.092 0.496 93 N N -1.632 117.126 118.700 0.096 0.000 2.600 93 N HA 0.044 nan 4.740 nan 0.000 0.272 93 N C -3.077 172.578 175.510 0.242 0.000 1.095 93 N CA 0.255 53.377 53.050 0.120 0.000 0.993 93 N CB 1.858 40.392 38.487 0.079 0.000 1.603 93 N HN -0.677 7.645 8.380 0.101 0.119 0.526 94 W N 3.120 124.411 121.300 -0.015 0.000 3.645 94 W HA 0.191 nan 4.660 nan 0.000 0.285 94 W C -2.251 174.253 176.519 -0.025 0.000 1.266 94 W CA -0.665 56.667 57.345 -0.022 0.000 1.212 94 W CB 2.630 32.077 29.460 -0.022 0.000 1.306 94 W HN 0.023 8.300 8.180 0.161 0.000 0.552 95 K N 5.752 125.481 120.400 -1.119 0.000 2.463 95 K HA 0.516 nan 4.320 nan 0.000 0.255 95 K C -1.509 174.160 176.600 -1.552 0.000 0.942 95 K CA -3.475 52.199 56.287 -1.022 0.000 0.814 95 K CB 0.687 32.870 32.500 -0.527 0.000 1.122 95 K HN 0.304 7.805 8.250 -1.249 0.000 0.425 96 P HA -0.061 nan 4.420 nan 0.000 0.222 96 P C 0.281 177.265 177.300 -0.527 0.000 1.147 96 P CA 1.630 64.308 63.100 -0.704 0.000 0.790 96 P CB -0.130 31.316 31.700 -0.424 0.000 0.780 97 C N -9.340 109.690 119.300 -0.451 0.000 2.481 97 C HA -0.058 nan 4.460 nan 0.000 0.275 97 C C 0.052 174.894 174.990 -0.246 0.000 1.419 97 C CA -0.353 58.496 59.018 -0.282 0.000 1.773 97 C CB -0.391 27.221 27.740 -0.213 0.000 1.862 97 C HN -0.255 7.630 8.230 -0.488 0.052 0.530 98 T N 5.250 119.584 114.554 -0.367 0.000 2.851 98 T HA 0.032 nan 4.350 nan 0.000 0.298 98 T C -0.943 173.733 174.700 -0.041 0.000 0.977 98 T CA 1.705 63.676 62.100 -0.214 0.000 1.126 98 T CB 0.372 69.071 68.868 -0.281 0.000 0.916 98 T HN -0.366 7.339 8.240 -0.601 0.175 0.529 99 K N 5.386 125.829 120.400 0.071 0.000 2.106 99 K HA 0.602 nan 4.320 nan 0.000 0.246 99 K C 1.772 178.524 176.600 0.254 0.000 0.987 99 K CA -1.064 55.336 56.287 0.188 0.000 0.904 99 K CB 1.048 33.645 32.500 0.162 0.000 1.071 99 K HN 0.535 9.218 8.250 0.046 -0.405 0.453 100 T N 2.604 117.351 114.554 0.322 0.000 2.881 100 T HA -0.155 nan 4.350 nan 0.000 0.270 100 T C 1.742 176.600 174.700 0.264 0.000 1.068 100 T CA 4.348 66.606 62.100 0.263 0.000 1.131 100 T CB -0.716 68.277 68.868 0.209 0.000 0.871 100 T HN 1.029 9.964 8.240 0.379 -0.468 0.479 101 C N 0.313 119.777 119.300 0.275 0.000 2.425 101 C HA -0.450 nan 4.460 nan 0.000 0.277 101 C C 1.611 176.710 174.990 0.182 0.000 1.280 101 C CA 3.939 63.093 59.018 0.227 0.000 1.744 101 C CB -0.899 26.951 27.740 0.183 0.000 1.989 101 C HN 0.117 8.491 8.230 0.285 0.027 0.491 102 Q N 0.036 119.931 119.800 0.157 0.000 2.123 102 Q HA -0.277 nan 4.340 nan 0.000 0.199 102 Q C 2.449 178.524 176.000 0.126 0.000 0.966 102 Q CA 2.916 58.794 55.803 0.125 0.000 0.845 102 Q CB -0.179 28.616 28.738 0.095 0.000 0.907 102 Q HN -0.551 7.705 8.270 0.164 0.112 0.439 103 V N 1.027 121.026 119.914 0.142 0.000 2.358 103 V HA -0.355 nan 4.120 nan 0.000 0.246 103 V C 1.909 178.059 176.094 0.093 0.000 1.047 103 V CA 4.309 66.677 62.300 0.112 0.000 1.035 103 V CB -1.085 30.796 31.823 0.097 0.000 0.658 103 V HN -0.600 7.602 8.190 0.165 0.087 0.452 104 L N -1.748 119.556 121.223 0.134 0.000 2.083 104 L HA -0.491 nan 4.340 nan 0.000 0.209 104 L C 1.971 178.945 176.870 0.172 0.000 1.083 104 L CA 3.667 58.604 54.840 0.162 0.000 0.752 104 L CB -0.698 41.501 42.059 0.235 0.000 0.899 104 L HN 0.265 8.592 8.230 0.161 0.000 0.433 105 E N -0.297 120.010 120.200 0.179 0.000 2.051 105 E HA -0.420 nan 4.350 nan 0.000 0.192 105 E C 1.961 178.579 176.600 0.030 0.000 0.991 105 E CA 3.332 59.816 56.400 0.139 0.000 0.799 105 E CB -0.101 29.692 29.700 0.155 0.000 0.748 105 E HN -0.535 7.834 8.360 0.178 0.097 0.449 106 A N -0.493 122.355 122.820 0.046 0.000 1.908 106 A HA -0.256 nan 4.320 nan 0.000 0.218 106 A C 2.169 179.754 177.584 0.002 0.000 1.181 106 A CA 3.022 55.073 52.037 0.024 0.000 0.627 106 A CB -0.747 18.278 19.000 0.040 0.000 0.818 106 A HN -0.296 7.898 8.150 0.073 0.000 0.445 107 L N -1.151 120.077 121.223 0.008 0.000 2.017 107 L HA -0.417 nan 4.340 nan 0.000 0.208 107 L C 1.488 178.341 176.870 -0.029 0.000 1.073 107 L CA 3.036 57.875 54.840 -0.002 0.000 0.745 107 L CB -0.347 41.706 42.059 -0.009 0.000 0.894 107 L HN 0.106 8.352 8.230 0.028 0.000 0.432 108 N N -1.092 117.560 118.700 -0.080 0.000 2.104 108 N HA -0.358 nan 4.740 nan 0.000 0.190 108 N C 2.249 177.641 175.510 -0.197 0.000 1.024 108 N CA 3.442 56.363 53.050 -0.215 0.000 0.853 108 N CB -0.010 38.105 38.487 -0.620 0.000 1.008 108 N HN -0.188 8.162 8.380 -0.049 0.000 0.424 109 V N 0.551 120.378 119.914 -0.145 0.000 2.343 109 V HA -0.410 nan 4.120 nan 0.000 0.247 109 V C 1.779 177.845 176.094 -0.047 0.000 1.051 109 V CA 4.350 66.597 62.300 -0.088 0.000 1.036 109 V CB -0.746 31.049 31.823 -0.047 0.000 0.654 109 V HN 0.060 8.175 8.190 -0.126 0.000 0.451 110 L N -2.206 119.000 121.223 -0.029 0.000 2.201 110 L HA -0.338 nan 4.340 nan 0.000 0.212 110 L C 1.560 178.431 176.870 0.002 0.000 1.105 110 L CA 2.940 57.789 54.840 0.014 0.000 0.775 110 L CB -0.279 41.798 42.059 0.030 0.000 0.913 110 L HN -0.284 7.927 8.230 -0.032 0.000 0.440 111 V N -2.576 117.255 119.914 -0.138 0.000 2.453 111 V HA -0.377 nan 4.120 nan 0.000 0.247 111 V C 1.923 177.725 176.094 -0.486 0.000 1.048 111 V CA 3.353 65.376 62.300 -0.462 0.000 1.049 111 V CB -0.298 31.340 31.823 -0.309 0.000 0.672 111 V HN -0.043 7.972 8.190 -0.101 0.114 0.457 112 N N -1.264 117.325 118.700 -0.184 0.000 2.148 112 N HA -0.123 nan 4.740 nan 0.000 0.186 112 N C 0.907 176.453 175.510 0.059 0.000 1.031 112 N CA 2.574 55.593 53.050 -0.053 0.000 0.848 112 N CB 0.711 39.181 38.487 -0.029 0.000 1.005 112 N HN -0.278 8.013 8.380 -0.147 0.000 0.427 113 R N -0.331 120.199 120.500 0.050 0.000 2.215 113 R HA 0.409 nan 4.340 nan 0.000 0.337 113 R C -2.467 173.896 176.300 0.104 0.000 1.010 113 R CA -3.600 52.547 56.100 0.077 0.000 0.871 113 R CB -0.446 29.876 30.300 0.037 0.000 1.134 113 R HN 0.016 8.178 8.270 0.007 0.112 0.477 114 P HA 0.096 nan 4.420 nan 0.000 0.271 114 P C -1.669 175.603 177.300 -0.047 0.000 1.218 114 P CA -0.741 62.361 63.100 0.003 0.000 0.780 114 P CB 0.673 32.277 31.700 -0.160 0.000 0.901 115 N N 2.155 120.813 118.700 -0.071 0.000 2.501 115 N HA 0.159 nan 4.740 nan 0.000 0.245 115 N C 0.571 176.022 175.510 -0.097 0.000 0.974 115 N CA -1.533 51.479 53.050 -0.063 0.000 0.941 115 N CB 0.895 39.359 38.487 -0.038 0.000 1.122 115 N HN 0.095 8.795 8.380 -0.088 -0.373 0.507 116 I N -1.674 118.839 120.570 -0.096 0.000 3.564 116 I HA 0.126 nan 4.170 nan 0.000 0.294 116 I C 0.650 176.720 176.117 -0.079 0.000 1.289 116 I CA 0.829 62.065 61.300 -0.107 0.000 1.325 116 I CB -0.175 37.760 38.000 -0.109 0.000 1.039 116 I HN 0.184 8.346 8.210 -0.080 0.000 0.474 117 R N 0.772 121.235 120.500 -0.061 0.000 2.057 117 R HA -0.102 nan 4.340 nan 0.000 0.224 117 R C 0.137 176.409 176.300 -0.047 0.000 1.136 117 R CA 1.556 57.628 56.100 -0.047 0.000 0.968 117 R CB 0.633 30.912 30.300 -0.035 0.000 0.863 117 R HN -0.494 7.917 8.270 -0.059 -0.175 0.433 118 E N -1.751 118.421 120.200 -0.046 0.000 2.795 118 E HA 0.310 nan 4.350 nan 0.000 0.226 118 E C -2.354 174.213 176.600 -0.054 0.000 1.088 118 E CA -2.345 54.029 56.400 -0.043 0.000 0.812 118 E CB 0.481 30.163 29.700 -0.030 0.000 1.328 118 E HN -0.244 8.261 8.360 -0.046 -0.172 0.410 119 P HA 0.353 nan 4.420 nan 0.000 0.289 119 P C -1.567 175.686 177.300 -0.079 0.000 1.300 119 P CA -1.379 61.666 63.100 -0.092 0.000 0.828 119 P CB 1.297 32.921 31.700 -0.127 0.000 1.235 120 L N -3.252 117.917 121.223 -0.090 0.000 2.664 120 L HA 0.161 nan 4.340 nan 0.000 0.233 120 L C 0.170 176.985 176.870 -0.091 0.000 1.113 120 L CA 0.400 55.195 54.840 -0.075 0.000 0.896 120 L CB 1.451 43.473 42.059 -0.061 0.000 1.163 120 L HN 0.449 8.508 8.230 -0.111 0.105 0.497 121 R N -0.825 119.603 120.500 -0.119 0.000 2.545 121 R HA 0.289 nan 4.340 nan 0.000 0.289 121 R C -0.616 175.610 176.300 -0.124 0.000 1.327 121 R CA -0.982 55.042 56.100 -0.127 0.000 1.040 121 R CB 0.547 30.742 30.300 -0.175 0.000 1.176 121 R HN -0.484 7.657 8.270 -0.133 0.050 0.518 122 M N 3.485 123.029 119.600 -0.093 0.000 2.213 122 M HA -0.392 nan 4.480 nan 0.000 0.263 122 M C 1.199 177.449 176.300 -0.083 0.000 1.062 122 M CA 4.063 59.313 55.300 -0.084 0.000 1.105 122 M CB -0.984 31.579 32.600 -0.061 0.000 1.385 122 M HN 0.653 8.896 8.290 -0.080 0.000 0.417 123 D N -0.526 119.829 120.400 -0.075 0.000 2.097 123 D HA -0.227 nan 4.640 nan 0.000 0.197 123 D C 2.011 178.273 176.300 -0.063 0.000 0.984 123 D CA 2.896 56.863 54.000 -0.054 0.000 0.826 123 D CB -1.199 39.579 40.800 -0.036 0.000 0.973 123 D HN 0.245 8.544 8.370 -0.077 0.025 0.460 124 L N -0.153 121.008 121.223 -0.103 0.000 2.109 124 L HA -0.205 nan 4.340 nan 0.000 0.207 124 L C 2.003 178.725 176.870 -0.246 0.000 1.086 124 L CA 2.139 56.914 54.840 -0.108 0.000 0.760 124 L CB -0.557 41.414 42.059 -0.147 0.000 0.910 124 L HN -0.404 7.751 8.230 -0.125 0.000 0.437 125 A N -0.721 121.962 122.820 -0.229 0.000 1.877 125 A HA -0.428 nan 4.320 nan 0.000 0.216 125 A C 1.875 179.338 177.584 -0.202 0.000 1.186 125 A CA 3.586 55.474 52.037 -0.247 0.000 0.620 125 A CB -1.086 17.805 19.000 -0.182 0.000 0.822 125 A HN 0.357 8.396 8.150 -0.185 0.000 0.443 126 D N -1.097 119.222 120.400 -0.136 0.000 2.117 126 D HA -0.251 nan 4.640 nan 0.000 0.197 126 D C 1.709 177.954 176.300 -0.093 0.000 0.987 126 D CA 2.984 56.926 54.000 -0.096 0.000 0.829 126 D CB 0.240 41.003 40.800 -0.062 0.000 0.961 126 D HN -0.344 7.953 8.370 -0.121 0.000 0.460 127 L N -1.281 119.891 121.223 -0.085 0.000 2.046 127 L HA -0.205 nan 4.340 nan 0.000 0.208 127 L C 1.343 178.149 176.870 -0.106 0.000 1.077 127 L CA 2.606 57.425 54.840 -0.035 0.000 0.747 127 L CB 0.094 42.199 42.059 0.077 0.000 0.896 127 L HN -0.498 7.682 8.230 -0.085 0.000 0.432 128 L N -1.338 119.690 121.223 -0.325 0.000 2.083 128 L HA -0.266 nan 4.340 nan 0.000 0.209 128 L C 1.316 178.057 176.870 -0.215 0.000 1.083 128 L CA 2.919 57.487 54.840 -0.452 0.000 0.752 128 L CB -0.102 41.475 42.059 -0.804 0.000 0.899 128 L HN 0.132 8.131 8.230 -0.384 0.000 0.433 129 T N -0.522 113.931 114.554 -0.169 0.000 3.219 129 T HA 0.043 nan 4.350 nan 0.000 0.249 129 T C -0.011 174.652 174.700 -0.062 0.000 1.099 129 T CA 1.188 63.226 62.100 -0.103 0.000 0.988 129 T CB -0.400 68.410 68.868 -0.097 0.000 0.999 129 T HN -0.290 7.733 8.240 -0.189 0.104 0.550 130 Q N 0.265 120.035 119.800 -0.051 0.000 2.577 130 Q HA 0.190 nan 4.340 nan 0.000 0.242 130 Q C -0.505 175.494 176.000 -0.000 0.000 0.818 130 Q CA 0.912 56.703 55.803 -0.021 0.000 0.962 130 Q CB 3.172 31.901 28.738 -0.015 0.000 1.272 130 Q HN -0.390 7.628 8.270 -0.067 0.211 0.593 131 N N 0.368 119.076 118.700 0.014 0.000 2.607 131 N HA 0.494 nan 4.740 nan 0.000 0.271 131 N C -1.922 173.639 175.510 0.085 0.000 1.142 131 N CA -2.228 50.849 53.050 0.045 0.000 0.810 131 N CB 2.144 40.663 38.487 0.053 0.000 1.306 131 N HN 0.273 8.546 8.380 0.005 0.109 0.536 132 P HA -0.161 nan 4.420 nan 0.000 0.218 132 P C 1.127 178.532 177.300 0.175 0.000 1.149 132 P CA 2.108 65.287 63.100 0.132 0.000 0.817 132 P CB 0.529 32.281 31.700 0.086 0.000 0.785 133 E N -0.659 119.608 120.200 0.111 0.000 2.047 133 E HA -0.245 nan 4.350 nan 0.000 0.191 133 E C 2.071 178.723 176.600 0.087 0.000 0.987 133 E CA 2.596 59.048 56.400 0.086 0.000 0.799 133 E CB -0.701 29.033 29.700 0.056 0.000 0.752 133 E HN -0.472 8.012 8.360 0.087 -0.072 0.449 134 L N -0.390 120.893 121.223 0.099 0.000 2.046 134 L HA -0.310 nan 4.340 nan 0.000 0.208 134 L C 1.510 178.457 176.870 0.128 0.000 1.077 134 L CA 3.095 57.991 54.840 0.093 0.000 0.747 134 L CB -0.302 41.812 42.059 0.091 0.000 0.896 134 L HN -0.195 8.474 8.230 0.097 -0.382 0.432 135 F N -0.693 119.282 119.950 0.042 0.000 2.134 135 F HA -0.408 nan 4.527 nan 0.000 0.299 135 F C 1.292 177.132 175.800 0.067 0.000 1.097 135 F CA 3.547 61.589 58.000 0.070 0.000 1.264 135 F CB 0.052 39.082 39.000 0.050 0.000 1.001 135 F HN -0.368 8.113 8.300 0.302 0.000 0.479 136 R N -0.679 119.845 120.500 0.039 0.000 2.081 136 R HA -0.470 nan 4.340 nan 0.000 0.235 136 R C 2.097 178.308 176.300 -0.148 0.000 1.131 136 R CA 3.849 59.898 56.100 -0.086 0.000 0.960 136 R CB -0.242 30.076 30.300 0.030 0.000 0.856 136 R HN 0.197 8.407 8.270 0.206 0.183 0.436 137 K N -1.559 118.793 120.400 -0.079 0.000 2.009 137 K HA -0.410 nan 4.320 nan 0.000 0.210 137 K C 2.506 179.028 176.600 -0.131 0.000 1.049 137 K CA 3.692 59.930 56.287 -0.080 0.000 0.929 137 K CB -0.491 31.987 32.500 -0.037 0.000 0.714 137 K HN -0.049 8.187 8.250 -0.024 0.000 0.440 138 N N -0.934 117.670 118.700 -0.160 0.000 2.120 138 N HA -0.260 nan 4.740 nan 0.000 0.188 138 N C 2.180 177.452 175.510 -0.397 0.000 1.024 138 N CA 2.922 55.817 53.050 -0.259 0.000 0.852 138 N CB -0.276 38.090 38.487 -0.201 0.000 1.003 138 N HN -0.558 7.753 8.380 -0.116 0.000 0.424 139 A N -0.587 122.008 122.820 -0.374 0.000 1.930 139 A HA -0.195 nan 4.320 nan 0.000 0.217 139 A C 2.132 179.608 177.584 -0.180 0.000 1.175 139 A CA 2.976 54.841 52.037 -0.287 0.000 0.627 139 A CB -0.671 18.000 19.000 -0.549 0.000 0.815 139 A HN 0.193 8.090 8.150 -0.422 0.000 0.443 140 E N -0.391 119.689 120.200 -0.201 0.000 2.031 140 E HA -0.402 nan 4.350 nan 0.000 0.193 140 E C 1.804 178.356 176.600 -0.080 0.000 0.994 140 E CA 3.506 59.820 56.400 -0.143 0.000 0.800 140 E CB -0.174 29.446 29.700 -0.133 0.000 0.752 140 E HN 0.277 8.392 8.360 -0.230 0.107 0.447 141 E N -1.333 118.820 120.200 -0.077 0.000 2.118 141 E HA -0.312 nan 4.350 nan 0.000 0.195 141 E C 1.796 178.383 176.600 -0.021 0.000 0.992 141 E CA 2.766 59.129 56.400 -0.061 0.000 0.804 141 E CB -0.039 29.624 29.700 -0.062 0.000 0.741 141 E HN -0.613 7.686 8.360 -0.101 0.000 0.458 142 F N -1.930 117.942 119.950 -0.129 0.000 2.146 142 F HA -0.169 nan 4.527 nan 0.000 0.298 142 F C 1.501 177.367 175.800 0.110 0.000 1.096 142 F CA 3.365 61.361 58.000 -0.006 0.000 1.275 142 F CB 0.771 39.690 39.000 -0.135 0.000 1.008 142 F HN -0.610 7.721 8.300 0.067 0.009 0.480 143 T N 2.319 117.034 114.554 0.267 0.000 2.788 143 T HA -0.351 nan 4.350 nan 0.000 0.268 143 T C 1.464 176.176 174.700 0.021 0.000 1.044 143 T CA 4.734 66.980 62.100 0.245 0.000 1.139 143 T CB -0.353 68.624 68.868 0.182 0.000 0.867 143 T HN 0.095 8.355 8.240 0.208 0.104 0.454 144 L N -3.561 117.631 121.223 -0.053 0.000 2.627 144 L HA -0.037 nan 4.340 nan 0.000 0.232 144 L C -0.080 176.682 176.870 -0.179 0.000 1.150 144 L CA 0.570 55.342 54.840 -0.113 0.000 0.917 144 L CB -0.709 41.286 42.059 -0.107 0.000 1.104 144 L HN -0.289 7.919 8.230 -0.037 0.000 0.445 145 R N -1.898 118.454 120.500 -0.246 0.000 2.306 145 R HA 0.020 nan 4.340 nan 0.000 0.183 145 R C 0.273 176.157 176.300 -0.694 0.000 0.937 145 R CA 1.443 57.237 56.100 -0.509 0.000 1.118 145 R CB 2.700 32.628 30.300 -0.620 0.000 1.224 145 R HN -0.479 7.467 8.270 -0.166 0.225 0.597 146 F N -1.644 118.122 119.950 -0.307 0.000 2.908 146 F HA 0.238 nan 4.527 nan 0.000 0.328 146 F C -1.661 174.136 175.800 -0.006 0.000 1.211 146 F CA -0.981 56.887 58.000 -0.220 0.000 1.291 146 F CB 0.765 39.505 39.000 -0.434 0.000 0.962 146 F HN 0.415 8.450 8.300 -0.260 0.108 0.505 147 G N -2.091 106.754 108.800 0.075 0.000 2.533 147 G HA2 0.480 nan 3.960 nan 0.000 0.304 147 G HA3 0.480 nan 3.960 nan 0.000 0.304 147 G C -1.511 173.349 174.900 -0.066 0.000 1.263 147 G CA -1.342 43.774 45.100 0.028 0.000 0.964 147 G HN -0.792 7.397 8.290 -0.048 0.071 0.479 148 V N -0.007 119.848 119.914 -0.099 0.000 2.732 148 V HA 0.017 nan 4.120 nan 0.000 0.297 148 V C 0.347 176.376 176.094 -0.109 0.000 1.060 148 V CA -0.329 61.933 62.300 -0.064 0.000 1.038 148 V CB 1.064 32.881 31.823 -0.011 0.000 1.003 148 V HN 0.287 8.387 8.190 -0.151 0.000 0.481 149 D N 2.384 122.743 120.400 -0.069 0.000 2.423 149 D HA -0.098 nan 4.640 nan 0.000 0.238 149 D C -0.870 175.396 176.300 -0.058 0.000 1.142 149 D CA 0.677 54.637 54.000 -0.067 0.000 0.884 149 D CB 0.805 41.578 40.800 -0.045 0.000 1.199 149 D HN -0.029 8.313 8.370 -0.046 0.000 0.438 150 R N 4.619 125.086 120.500 -0.054 0.000 2.404 150 R HA 0.133 nan 4.340 nan 0.000 0.315 150 R C -1.854 174.442 176.300 -0.007 0.000 1.032 150 R CA -1.409 54.675 56.100 -0.028 0.000 0.992 150 R CB -0.032 30.262 30.300 -0.011 0.000 0.959 150 R HN 0.258 8.492 8.270 -0.059 0.000 0.428 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.105 63.100 0.008 0.000 0.800 151 P CB 0.000 31.709 31.700 0.016 0.000 0.726