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 2ah9_1_C DATA FIRST_RESID 127 DATA SEQUENCE LPAcPEESPL LVGPMLIEFN MPVDLELVAK QNPNVKMGGR YAPRDcVSPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPVLQRQQ LDYGIYVINQ AGDTIFNRAK DATA SEQUENCE LLNVGFQEAL KDYDYTcFVF SDVDLIPMND HNAYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLTINGFPNN YWGWGGEDDD IFNRLVFRGM DATA SEQUENCE SISRPNAVVG TTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE QVLDVQRYPL YTQITVDIGT PS 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 127 L HA 0.000 nan 4.340 nan 0.000 0.249 127 L C 0.000 176.862 176.870 -0.014 0.000 1.165 127 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 127 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 128 P HA 0.461 nan 4.420 nan 0.000 0.276 128 P C -0.710 176.584 177.300 -0.011 0.000 1.252 128 P CA -0.507 62.587 63.100 -0.010 0.000 0.802 128 P CB 1.157 32.854 31.700 -0.006 0.000 1.035 129 A N 0.783 123.594 122.820 -0.014 0.000 2.445 129 A HA 0.241 4.561 4.320 0.000 0.000 0.242 129 A C 0.611 178.190 177.584 -0.009 0.000 1.075 129 A CA -0.434 51.592 52.037 -0.018 0.000 0.777 129 A CB -0.442 18.543 19.000 -0.025 0.000 1.013 129 A HN 0.696 nan 8.150 nan 0.000 0.493 130 c N 2.195 120.792 118.600 -0.005 0.000 2.656 130 c HA 0.383 4.953 4.570 0.000 0.000 0.391 130 c C -1.640 172.457 174.090 0.011 0.000 1.300 130 c CA -0.437 55.901 56.329 0.013 0.000 2.302 130 c CB -0.451 42.079 42.510 0.034 0.000 2.655 130 c HN 0.727 nan 8.230 nan 0.000 0.656 131 P HA 0.057 nan 4.420 nan 0.000 0.268 131 P C 0.718 178.032 177.300 0.023 0.000 1.208 131 P CA 0.151 63.261 63.100 0.018 0.000 0.777 131 P CB 0.363 32.075 31.700 0.020 0.000 0.875 132 E N 1.054 121.264 120.200 0.018 0.000 2.070 132 E HA -0.235 4.115 4.350 0.000 0.000 0.197 132 E C 0.343 176.973 176.600 0.050 0.000 1.004 132 E CA 1.225 57.641 56.400 0.027 0.000 0.805 132 E CB 0.210 29.922 29.700 0.020 0.000 0.744 132 E HN 0.554 nan 8.360 nan 0.000 0.451 133 E N 0.069 120.289 120.200 0.033 0.000 2.199 133 E HA 0.201 4.551 4.350 0.000 0.000 0.269 133 E C -1.296 175.317 176.600 0.021 0.000 0.899 133 E CA -0.584 55.831 56.400 0.025 0.000 0.772 133 E CB 1.685 31.380 29.700 -0.008 0.000 1.155 133 E HN 0.028 nan 8.360 nan 0.000 0.408 134 S N 4.013 119.731 115.700 0.029 0.000 2.549 134 S HA 0.117 4.587 4.470 0.000 0.000 0.286 134 S C -1.468 173.140 174.600 0.014 0.000 1.314 134 S CA -0.981 57.240 58.200 0.034 0.000 1.062 134 S CB 0.729 63.957 63.200 0.047 0.000 0.865 134 S HN 0.555 nan 8.310 nan 0.000 0.498 135 P HA 0.139 nan 4.420 nan 0.000 0.255 135 P C 0.718 178.033 177.300 0.025 0.000 1.248 135 P CA 0.283 63.394 63.100 0.017 0.000 0.807 135 P CB 0.066 31.778 31.700 0.019 0.000 1.150 136 L N -0.949 120.293 121.223 0.031 0.000 2.567 136 L HA 0.168 4.508 4.340 0.000 0.000 0.225 136 L C 1.201 178.093 176.870 0.036 0.000 1.119 136 L CA -0.147 54.712 54.840 0.031 0.000 0.871 136 L CB -0.432 41.646 42.059 0.032 0.000 1.036 136 L HN -0.113 nan 8.230 nan 0.000 0.459 137 L N 0.943 122.199 121.223 0.055 0.000 2.485 137 L HA 0.002 4.342 4.340 0.000 0.000 0.275 137 L C 1.363 178.304 176.870 0.118 0.000 1.207 137 L CA -0.116 54.786 54.840 0.104 0.000 0.855 137 L CB 0.891 43.050 42.059 0.165 0.000 1.114 137 L HN 0.023 nan 8.230 nan 0.000 0.485 138 V N -0.626 119.332 119.914 0.072 0.000 3.605 138 V HA 0.506 4.626 4.120 0.000 0.000 0.284 138 V C 0.953 177.017 176.094 -0.050 0.000 1.386 138 V CA 0.511 62.823 62.300 0.021 0.000 1.053 138 V CB -0.243 31.571 31.823 -0.015 0.000 0.857 138 V HN 1.132 nan 8.190 nan 0.000 0.436 139 G N 1.573 110.292 108.800 -0.135 0.000 2.498 139 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 139 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 139 G C -2.424 172.322 174.900 -0.257 0.000 1.170 139 G CA -0.080 44.755 45.100 -0.441 0.000 0.944 139 G HN 0.677 nan 8.290 nan 0.000 0.567 140 P HA 0.370 nan 4.420 nan 0.000 0.268 140 P C -0.323 176.906 177.300 -0.120 0.000 1.204 140 P CA 0.661 63.670 63.100 -0.151 0.000 0.768 140 P CB 0.591 32.212 31.700 -0.131 0.000 0.842 141 M N 1.942 121.471 119.600 -0.118 0.000 2.690 141 M HA 0.418 4.898 4.480 0.000 0.000 0.302 141 M C -0.172 176.055 176.300 -0.122 0.000 1.234 141 M CA -1.122 54.114 55.300 -0.107 0.000 0.853 141 M CB 2.036 34.569 32.600 -0.111 0.000 1.748 141 M HN 0.107 nan 8.290 nan 0.000 0.469 142 L N 2.936 124.100 121.223 -0.099 0.000 2.276 142 L HA 0.470 4.810 4.340 0.000 0.000 0.286 142 L C -0.933 175.829 176.870 -0.180 0.000 1.061 142 L CA -0.574 54.197 54.840 -0.114 0.000 0.807 142 L CB 0.511 42.534 42.059 -0.059 0.000 1.177 142 L HN 0.433 nan 8.230 nan 0.000 0.429 143 I N 3.403 123.778 120.570 -0.325 0.000 2.389 143 I HA 0.425 4.595 4.170 0.000 0.000 0.288 143 I C -0.144 175.573 176.117 -0.667 0.000 0.999 143 I CA -0.352 60.554 61.300 -0.656 0.000 1.129 143 I CB 1.645 39.174 38.000 -0.785 0.000 1.288 143 I HN 0.680 nan 8.210 nan 0.000 0.444 144 E N 5.142 125.003 120.200 -0.565 0.000 2.293 144 E HA 0.480 4.830 4.350 0.000 0.000 0.270 144 E C -1.029 175.232 176.600 -0.565 0.000 0.879 144 E CA -0.446 55.655 56.400 -0.499 0.000 0.756 144 E CB 2.561 32.181 29.700 -0.133 0.000 1.208 144 E HN 0.405 nan 8.360 nan 0.000 0.428 145 F N 1.504 121.333 119.950 -0.201 0.000 2.850 145 F HA 0.174 4.701 4.527 0.000 0.000 0.329 145 F C 0.758 176.452 175.800 -0.176 0.000 1.182 145 F CA -0.541 57.150 58.000 -0.515 0.000 1.270 145 F CB 0.247 38.882 39.000 -0.609 0.000 0.979 145 F HN 0.318 nan 8.300 nan 0.000 0.506 146 N N 0.596 119.350 118.700 0.090 0.000 2.338 146 N HA 0.138 4.878 4.740 0.000 0.000 0.251 146 N C -0.169 175.423 175.510 0.136 0.000 1.199 146 N CA -0.261 52.861 53.050 0.120 0.000 0.879 146 N CB 0.422 38.944 38.487 0.059 0.000 1.159 146 N HN 0.103 nan 8.380 nan 0.000 0.514 147 M N -1.491 118.231 119.600 0.204 0.000 2.631 147 M HA 0.699 5.179 4.480 0.000 0.000 0.288 147 M C -3.151 173.223 176.300 0.123 0.000 1.260 147 M CA -1.759 53.616 55.300 0.125 0.000 0.842 147 M CB 1.293 33.928 32.600 0.058 0.000 1.743 147 M HN -0.208 nan 8.290 nan 0.000 0.461 148 P HA 0.466 nan 4.420 nan 0.000 0.278 148 P C -1.123 176.081 177.300 -0.161 0.000 1.238 148 P CA -0.337 62.725 63.100 -0.063 0.000 0.794 148 P CB 1.412 33.084 31.700 -0.047 0.000 0.955 149 V N 2.648 122.412 119.914 -0.249 0.000 2.448 149 V HA 0.237 4.357 4.120 0.000 0.000 0.295 149 V C -0.209 175.773 176.094 -0.187 0.000 1.025 149 V CA -0.277 61.842 62.300 -0.300 0.000 0.859 149 V CB 1.602 33.170 31.823 -0.425 0.000 0.988 149 V HN 0.588 nan 8.190 nan 0.000 0.431 150 D N 4.123 124.442 120.400 -0.136 0.000 2.441 150 D HA 0.340 4.980 4.640 0.000 0.000 0.231 150 D C 0.950 177.226 176.300 -0.040 0.000 1.073 150 D CA -0.359 53.596 54.000 -0.075 0.000 0.850 150 D CB 1.509 42.276 40.800 -0.055 0.000 1.062 150 D HN 0.392 nan 8.370 nan 0.000 0.524 151 L N 2.618 123.826 121.223 -0.026 0.000 2.261 151 L HA -0.130 4.210 4.340 0.000 0.000 0.216 151 L C 1.859 178.743 176.870 0.024 0.000 1.114 151 L CA 0.982 55.831 54.840 0.016 0.000 0.777 151 L CB -0.094 41.982 42.059 0.027 0.000 0.910 151 L HN 0.492 nan 8.230 nan 0.000 0.440 152 E N -0.204 120.001 120.200 0.008 0.000 2.107 152 E HA -0.192 4.158 4.350 0.000 0.000 0.191 152 E C 2.143 178.749 176.600 0.010 0.000 0.982 152 E CA 0.727 57.133 56.400 0.010 0.000 0.809 152 E CB 0.054 29.756 29.700 0.004 0.000 0.756 152 E HN 0.262 nan 8.360 nan 0.000 0.459 153 L N 0.276 121.503 121.223 0.008 0.000 2.072 153 L HA -0.139 4.201 4.340 0.000 0.000 0.205 153 L C 2.297 179.187 176.870 0.034 0.000 1.079 153 L CA 1.160 56.008 54.840 0.014 0.000 0.752 153 L CB -0.649 41.412 42.059 0.003 0.000 0.906 153 L HN 0.009 nan 8.230 nan 0.000 0.436 154 V N -0.276 119.670 119.914 0.053 0.000 2.392 154 V HA -0.305 3.815 4.120 0.000 0.000 0.249 154 V C 2.688 178.804 176.094 0.035 0.000 1.059 154 V CA 1.582 63.935 62.300 0.089 0.000 1.051 154 V CB -1.217 30.690 31.823 0.140 0.000 0.658 154 V HN 0.495 nan 8.190 nan 0.000 0.455 155 A N -0.316 122.516 122.820 0.021 0.000 1.898 155 A HA -0.205 4.115 4.320 0.000 0.000 0.216 155 A C 2.298 179.874 177.584 -0.014 0.000 1.181 155 A CA 1.742 53.774 52.037 -0.009 0.000 0.620 155 A CB -0.388 18.613 19.000 0.002 0.000 0.819 155 A HN 0.538 nan 8.150 nan 0.000 0.442 156 K N -0.504 119.896 120.400 -0.001 0.000 2.148 156 K HA -0.131 4.189 4.320 0.000 0.000 0.204 156 K C 2.072 178.669 176.600 -0.005 0.000 1.050 156 K CA 1.438 57.724 56.287 -0.002 0.000 0.942 156 K CB -0.140 32.361 32.500 0.003 0.000 0.724 156 K HN 0.609 nan 8.250 nan 0.000 0.446 157 Q N 0.157 119.957 119.800 -0.000 0.000 2.378 157 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 157 Q C 0.176 176.158 176.000 -0.031 0.000 0.954 157 Q CA 0.539 56.337 55.803 -0.007 0.000 0.901 157 Q CB 0.311 29.055 28.738 0.011 0.000 0.981 157 Q HN 0.226 nan 8.270 nan 0.000 0.483 158 N N 0.529 119.203 118.700 -0.043 0.000 2.818 158 N HA 0.138 4.878 4.740 0.000 0.000 0.301 158 N C -2.333 173.140 175.510 -0.062 0.000 1.821 158 N CA -0.936 52.069 53.050 -0.075 0.000 0.930 158 N CB 1.276 39.686 38.487 -0.129 0.000 1.263 158 N HN 0.053 nan 8.380 nan 0.000 0.487 159 P HA -0.077 nan 4.420 nan 0.000 0.219 159 P C 0.878 178.179 177.300 0.002 0.000 1.146 159 P CA 1.190 64.281 63.100 -0.015 0.000 0.808 159 P CB 0.392 32.090 31.700 -0.005 0.000 0.779 160 N N -0.959 117.758 118.700 0.029 0.000 2.467 160 N HA 0.004 4.744 4.740 0.000 0.000 0.184 160 N C 0.071 175.665 175.510 0.141 0.000 1.106 160 N CA 0.297 53.412 53.050 0.109 0.000 0.892 160 N CB -0.083 38.546 38.487 0.237 0.000 0.969 160 N HN 0.071 nan 8.380 nan 0.000 0.454 161 V N 2.302 122.233 119.914 0.027 0.000 2.470 161 V HA 0.056 4.176 4.120 0.000 0.000 0.276 161 V C 0.480 176.544 176.094 -0.049 0.000 1.040 161 V CA -0.230 62.050 62.300 -0.033 0.000 1.008 161 V CB 0.502 32.182 31.823 -0.238 0.000 0.990 161 V HN 0.017 nan 8.190 nan 0.000 0.477 162 K N 4.087 124.457 120.400 -0.050 0.000 2.090 162 K HA 0.462 4.782 4.320 0.000 0.000 0.250 162 K C 0.246 176.808 176.600 -0.064 0.000 1.004 162 K CA -0.654 55.596 56.287 -0.062 0.000 0.919 162 K CB 0.362 32.812 32.500 -0.083 0.000 1.045 162 K HN 0.444 nan 8.250 nan 0.000 0.471 163 M N 1.454 121.018 119.600 -0.060 0.000 2.240 163 M HA -0.058 4.422 4.480 0.000 0.000 0.346 163 M C 1.095 177.350 176.300 -0.074 0.000 1.236 163 M CA 1.542 56.805 55.300 -0.061 0.000 0.986 163 M CB -0.641 31.921 32.600 -0.063 0.000 1.786 163 M HN 0.974 nan 8.290 nan 0.000 0.457 164 G N 2.398 111.150 108.800 -0.080 0.000 2.157 164 G HA2 -0.141 3.820 3.960 0.000 0.000 0.248 164 G HA3 -0.141 3.820 3.960 0.000 0.000 0.248 164 G C 0.726 175.583 174.900 -0.071 0.000 0.979 164 G CA 0.417 45.453 45.100 -0.106 0.000 0.650 164 G HN 1.726 nan 8.290 nan 0.000 0.529 165 G N -0.945 107.856 108.800 0.002 0.000 2.324 165 G HA2 -0.130 3.830 3.960 0.000 0.000 0.292 165 G HA3 -0.130 3.830 3.960 0.000 0.000 0.292 165 G C 0.093 175.015 174.900 0.037 0.000 1.079 165 G CA 0.828 45.998 45.100 0.115 0.000 1.026 165 G HN 0.847 nan 8.290 nan 0.000 0.506 166 R N -0.836 119.615 120.500 -0.082 0.000 2.637 166 R HA 0.737 5.077 4.340 0.000 0.000 0.291 166 R C -0.942 175.219 176.300 -0.231 0.000 0.963 166 R CA -0.855 55.130 56.100 -0.190 0.000 0.901 166 R CB 2.043 32.239 30.300 -0.173 0.000 1.160 166 R HN 0.491 nan 8.270 nan 0.000 0.457 167 Y N -0.170 119.780 120.300 -0.583 0.000 2.552 167 Y HA 0.602 5.152 4.550 0.000 0.000 0.337 167 Y C -1.890 173.821 175.900 -0.314 0.000 1.094 167 Y CA -0.619 57.207 58.100 -0.458 0.000 1.028 167 Y CB 2.142 40.291 38.460 -0.517 0.000 1.321 167 Y HN 0.761 nan 8.280 nan 0.000 0.456 168 A N 5.715 127.820 122.820 -1.191 0.000 2.547 168 A HA 0.733 5.053 4.320 0.000 0.000 0.297 168 A C -3.178 173.766 177.584 -1.067 0.000 1.056 168 A CA -1.748 49.809 52.037 -0.801 0.000 0.688 168 A CB 1.540 20.316 19.000 -0.374 0.000 1.282 168 A HN 0.413 nan 8.150 nan 0.000 0.400 169 P HA 0.188 nan 4.420 nan 0.000 0.268 169 P C 0.288 177.478 177.300 -0.183 0.000 1.205 169 P CA 0.017 62.977 63.100 -0.233 0.000 0.771 169 P CB 0.707 32.420 31.700 0.022 0.000 0.858 170 R N 1.354 121.793 120.500 -0.102 0.000 2.119 170 R HA -0.022 4.318 4.340 0.000 0.000 0.222 170 R C 1.008 177.286 176.300 -0.036 0.000 1.088 170 R CA 1.164 57.222 56.100 -0.069 0.000 0.984 170 R CB -0.050 30.232 30.300 -0.030 0.000 0.884 170 R HN 0.527 nan 8.270 nan 0.000 0.447 171 D N -0.526 119.867 120.400 -0.010 0.000 2.350 171 D HA 0.037 4.677 4.640 0.000 0.000 0.213 171 D C 0.633 176.932 176.300 -0.002 0.000 1.031 171 D CA 0.462 54.461 54.000 -0.001 0.000 0.861 171 D CB 0.415 41.224 40.800 0.015 0.000 0.926 171 D HN 0.279 nan 8.370 nan 0.000 0.520 172 c N -1.878 116.719 118.600 -0.005 0.000 3.321 172 c HA 0.639 5.209 4.570 0.000 0.000 0.329 172 c C -0.540 173.543 174.090 -0.011 0.000 1.394 172 c CA -1.083 55.243 56.329 -0.004 0.000 1.291 172 c CB 1.220 43.736 42.510 0.010 0.000 1.606 172 c HN -0.128 nan 8.230 nan 0.000 0.463 173 V N 2.429 122.335 119.914 -0.013 0.000 2.383 173 V HA 0.567 4.687 4.120 0.000 0.000 0.275 173 V C 0.643 176.728 176.094 -0.015 0.000 1.036 173 V CA 0.363 62.653 62.300 -0.017 0.000 0.889 173 V CB 1.275 33.085 31.823 -0.023 0.000 0.985 173 V HN 1.042 nan 8.190 nan 0.000 0.459 174 S N 6.521 122.221 115.700 0.000 0.000 2.562 174 S HA 0.436 4.906 4.470 0.000 0.000 0.275 174 S C -1.005 173.553 174.600 -0.070 0.000 1.281 174 S CA -1.216 56.984 58.200 -0.001 0.000 1.045 174 S CB 1.386 64.643 63.200 0.094 0.000 0.962 174 S HN 0.704 nan 8.310 nan 0.000 0.503 175 P HA 0.095 nan 4.420 nan 0.000 0.245 175 P C -0.534 176.589 177.300 -0.295 0.000 1.206 175 P CA 0.294 63.223 63.100 -0.286 0.000 0.781 175 P CB -0.027 31.440 31.700 -0.389 0.000 0.994 176 H N 1.365 120.459 119.070 0.041 0.000 2.690 176 H HA 0.334 4.890 4.556 0.000 0.000 0.289 176 H C 0.122 175.520 175.328 0.118 0.000 1.089 176 H CA -0.260 55.822 56.048 0.057 0.000 1.299 176 H CB 0.772 30.565 29.762 0.052 0.000 1.405 176 H HN 0.057 nan 8.280 nan 0.000 0.463 177 K N 3.385 123.910 120.400 0.208 0.000 2.347 177 K HA 0.368 4.688 4.320 0.000 0.000 0.262 177 K C -0.697 176.079 176.600 0.294 0.000 1.052 177 K CA -0.481 55.972 56.287 0.278 0.000 0.946 177 K CB 1.424 34.011 32.500 0.147 0.000 1.220 177 K HN 0.215 nan 8.250 nan 0.000 0.450 178 V N 1.880 121.996 119.914 0.337 0.000 2.448 178 V HA 0.519 4.639 4.120 0.000 0.000 0.295 178 V C -0.212 175.817 176.094 -0.109 0.000 1.025 178 V CA -1.091 61.259 62.300 0.083 0.000 0.859 178 V CB 1.578 33.471 31.823 0.117 0.000 0.988 178 V HN 0.748 nan 8.190 nan 0.000 0.431 179 A N 5.731 128.169 122.820 -0.637 0.000 2.258 179 A HA 0.833 5.153 4.320 0.000 0.000 0.316 179 A C -0.687 176.741 177.584 -0.260 0.000 1.279 179 A CA -0.368 51.215 52.037 -0.756 0.000 0.876 179 A CB 0.181 18.426 19.000 -1.258 0.000 1.170 179 A HN 0.733 nan 8.150 nan 0.000 0.520 180 I N 3.249 123.828 120.570 0.015 0.000 2.315 180 I HA 0.303 4.473 4.170 0.000 0.000 0.291 180 I C -0.265 175.904 176.117 0.087 0.000 1.006 180 I CA 0.287 61.631 61.300 0.075 0.000 1.265 180 I CB 1.099 39.242 38.000 0.240 0.000 1.387 180 I HN 0.490 nan 8.210 nan 0.000 0.475 181 I N 7.556 128.139 120.570 0.022 0.000 2.362 181 I HA 0.421 4.591 4.170 0.000 0.000 0.289 181 I C -0.478 175.703 176.117 0.107 0.000 0.994 181 I CA -0.323 61.035 61.300 0.096 0.000 1.158 181 I CB 1.107 39.187 38.000 0.132 0.000 1.315 181 I HN 0.362 nan 8.210 nan 0.000 0.451 182 I N 8.570 129.162 120.570 0.036 0.000 2.382 182 I HA 0.349 4.519 4.170 0.000 0.000 0.286 182 I C -2.263 173.935 176.117 0.135 0.000 1.002 182 I CA -2.054 59.245 61.300 -0.000 0.000 1.135 182 I CB 1.749 39.589 38.000 -0.266 0.000 1.288 182 I HN 0.272 nan 8.210 nan 0.000 0.448 183 P HA 0.197 nan 4.420 nan 0.000 0.276 183 P C -1.120 176.450 177.300 0.449 0.000 1.230 183 P CA 0.121 63.396 63.100 0.292 0.000 0.776 183 P CB 1.006 32.873 31.700 0.279 0.000 0.888 184 F N 2.870 123.000 119.950 0.300 0.000 2.654 184 F HA 0.641 5.168 4.527 0.000 0.000 0.308 184 F C -1.090 174.886 175.800 0.295 0.000 1.108 184 F CA -0.839 57.298 58.000 0.229 0.000 0.957 184 F CB 2.263 41.319 39.000 0.093 0.000 1.309 184 F HN 0.336 nan 8.300 nan 0.000 0.446 185 R N 4.388 124.522 120.500 -0.609 0.000 3.262 185 R HA 0.208 4.548 4.340 0.000 0.000 0.270 185 R C -1.197 174.653 176.300 -0.750 0.000 1.147 185 R CA -0.390 55.445 56.100 -0.441 0.000 1.189 185 R CB 0.641 30.962 30.300 0.036 0.000 1.271 185 R HN 0.848 nan 8.270 nan 0.000 0.447 186 N N 2.390 120.705 118.700 -0.642 0.000 2.714 186 N HA -0.170 4.570 4.740 0.000 0.000 0.253 186 N C -1.086 174.087 175.510 -0.561 0.000 1.024 186 N CA 0.876 53.670 53.050 -0.428 0.000 0.726 186 N CB -0.040 38.295 38.487 -0.253 0.000 0.908 186 N HN 0.643 nan 8.380 nan 0.000 0.542 187 R N 0.298 120.317 120.500 -0.801 0.000 2.688 187 R HA 0.147 4.487 4.340 0.000 0.000 0.396 187 R C 1.013 177.297 176.300 -0.028 0.000 1.081 187 R CA -0.340 55.452 56.100 -0.513 0.000 1.093 187 R CB 0.371 30.349 30.300 -0.537 0.000 1.338 187 R HN 0.367 nan 8.270 nan 0.000 0.613 188 Q N 1.446 121.299 119.800 0.087 0.000 2.096 188 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 188 Q C 1.713 177.742 176.000 0.049 0.000 0.982 188 Q CA 1.970 57.880 55.803 0.179 0.000 0.850 188 Q CB 0.159 28.966 28.738 0.115 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 E N -1.213 118.972 120.200 -0.024 0.000 2.085 189 E HA -0.245 4.105 4.350 0.000 0.000 0.194 189 E C 1.812 178.478 176.600 0.110 0.000 0.994 189 E CA 1.294 57.678 56.400 -0.027 0.000 0.801 189 E CB -0.153 29.537 29.700 -0.016 0.000 0.743 189 E HN 0.682 nan 8.360 nan 0.000 0.453 190 H N -0.446 118.658 119.070 0.057 0.000 2.357 190 H HA -0.128 4.428 4.556 0.000 0.000 0.301 190 H C 2.295 177.732 175.328 0.181 0.000 1.082 190 H CA 0.814 56.941 56.048 0.131 0.000 1.342 190 H CB 0.098 29.874 29.762 0.024 0.000 1.389 190 H HN 0.159 nan 8.280 nan 0.000 0.511 191 L N 1.859 123.239 121.223 0.261 0.000 2.079 191 L HA -0.182 4.158 4.340 0.000 0.000 0.210 191 L C 1.845 178.786 176.870 0.118 0.000 1.081 191 L CA 1.669 56.592 54.840 0.138 0.000 0.752 191 L CB -0.283 41.753 42.059 -0.039 0.000 0.896 191 L HN 0.048 nan 8.230 nan 0.000 0.433 192 K N -1.625 118.797 120.400 0.035 0.000 2.097 192 K HA -0.190 4.130 4.320 0.000 0.000 0.206 192 K C 2.062 178.703 176.600 0.069 0.000 1.049 192 K CA 2.033 58.299 56.287 -0.034 0.000 0.933 192 K CB -0.421 31.962 32.500 -0.196 0.000 0.717 192 K HN 0.387 nan 8.250 nan 0.000 0.442 193 Y N -1.030 119.398 120.300 0.213 0.000 2.220 193 Y HA -0.235 4.316 4.550 0.000 0.000 0.291 193 Y C 2.350 178.498 175.900 0.414 0.000 1.129 193 Y CA 0.671 58.967 58.100 0.327 0.000 1.161 193 Y CB -0.180 38.504 38.460 0.372 0.000 0.997 193 Y HN 0.213 nan 8.280 nan 0.000 0.522 194 W N 0.848 122.345 121.300 0.328 0.000 2.335 194 W HA -0.245 4.415 4.660 0.000 0.000 0.311 194 W C 1.763 178.355 176.519 0.121 0.000 1.213 194 W CA 1.824 59.295 57.345 0.209 0.000 1.274 194 W CB -0.376 29.145 29.460 0.102 0.000 1.148 194 W HN -0.031 nan 8.180 nan 0.000 0.498 195 L N -0.822 120.684 121.223 0.472 0.000 2.093 195 L HA -0.238 4.102 4.340 0.000 0.000 0.208 195 L C 2.404 179.391 176.870 0.195 0.000 1.085 195 L CA 1.468 56.508 54.840 0.333 0.000 0.755 195 L CB -1.276 40.980 42.059 0.328 0.000 0.904 195 L HN 0.087 nan 8.230 nan 0.000 0.435 196 Y N -0.233 120.084 120.300 0.029 0.000 2.145 196 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 196 Y C 2.286 178.033 175.900 -0.255 0.000 1.145 196 Y CA 1.595 59.614 58.100 -0.134 0.000 1.148 196 Y CB -0.453 37.860 38.460 -0.244 0.000 0.981 196 Y HN 0.060 nan 8.280 nan 0.000 0.507 197 Y N -1.582 118.653 120.300 -0.108 0.000 2.269 197 Y HA -0.133 4.417 4.550 0.000 0.000 0.294 197 Y C 2.304 177.941 175.900 -0.438 0.000 1.120 197 Y CA 0.409 58.324 58.100 -0.308 0.000 1.159 197 Y CB -0.121 38.251 38.460 -0.147 0.000 1.024 197 Y HN 0.060 nan 8.280 nan 0.000 0.532 198 L N -0.591 120.340 121.223 -0.486 0.000 2.156 198 L HA -0.197 4.143 4.340 0.000 0.000 0.208 198 L C 2.215 178.751 176.870 -0.556 0.000 1.095 198 L CA 1.701 56.075 54.840 -0.777 0.000 0.770 198 L CB -1.341 39.763 42.059 -1.592 0.000 0.914 198 L HN 0.396 nan 8.230 nan 0.000 0.439 199 H N 0.098 118.984 119.070 -0.307 0.000 2.319 199 H HA -0.109 4.447 4.556 0.000 0.000 0.299 199 H C -0.288 174.910 175.328 -0.215 0.000 1.092 199 H CA 1.738 57.688 56.048 -0.162 0.000 1.302 199 H CB -1.373 28.372 29.762 -0.028 0.000 1.373 199 H HN 0.240 nan 8.280 nan 0.000 0.497 200 P HA -0.119 nan 4.420 nan 0.000 0.215 200 P C 2.029 179.218 177.300 -0.185 0.000 1.153 200 P CA 0.893 63.897 63.100 -0.159 0.000 0.853 200 P CB 0.064 31.649 31.700 -0.192 0.000 0.788 201 V N -0.547 119.222 119.914 -0.242 0.000 2.295 201 V HA -0.223 3.897 4.120 0.000 0.000 0.246 201 V C 2.393 178.316 176.094 -0.285 0.000 1.049 201 V CA 1.687 63.829 62.300 -0.264 0.000 1.024 201 V CB -1.242 30.368 31.823 -0.355 0.000 0.648 201 V HN 0.068 nan 8.190 nan 0.000 0.447 202 L N -0.692 120.291 121.223 -0.399 0.000 2.093 202 L HA -0.219 4.121 4.340 0.000 0.000 0.208 202 L C 2.615 179.364 176.870 -0.202 0.000 1.085 202 L CA 1.513 56.072 54.840 -0.468 0.000 0.755 202 L CB -0.611 40.825 42.059 -1.037 0.000 0.904 202 L HN 0.366 nan 8.230 nan 0.000 0.435 203 Q N -0.327 119.367 119.800 -0.176 0.000 2.119 203 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 203 Q C 2.352 178.312 176.000 -0.068 0.000 0.972 203 Q CA 1.096 56.749 55.803 -0.250 0.000 0.847 203 Q CB -0.020 28.399 28.738 -0.531 0.000 0.903 203 Q HN 0.403 nan 8.270 nan 0.000 0.433 204 R N 0.477 120.931 120.500 -0.077 0.000 2.148 204 R HA -0.104 4.236 4.340 0.000 0.000 0.227 204 R C 1.707 178.019 176.300 0.020 0.000 1.103 204 R CA 0.903 56.990 56.100 -0.021 0.000 0.983 204 R CB 0.013 30.290 30.300 -0.038 0.000 0.874 204 R HN 0.368 nan 8.270 nan 0.000 0.451 205 Q N 0.455 120.260 119.800 0.008 0.000 2.444 205 Q HA -0.027 4.314 4.340 0.000 0.000 0.206 205 Q C -0.293 175.778 176.000 0.117 0.000 0.948 205 Q CA 0.074 55.901 55.803 0.040 0.000 0.946 205 Q CB 0.369 29.104 28.738 -0.004 0.000 1.027 205 Q HN 0.244 nan 8.270 nan 0.000 0.513 206 Q N 0.229 120.132 119.800 0.171 0.000 2.451 206 Q HA -0.204 4.136 4.340 0.000 0.000 0.305 206 Q C -0.928 175.255 176.000 0.306 0.000 1.345 206 Q CA 0.293 56.251 55.803 0.258 0.000 0.854 206 Q CB -1.814 27.030 28.738 0.177 0.000 1.162 206 Q HN 0.409 nan 8.270 nan 0.000 0.440 207 L N -0.180 121.274 121.223 0.385 0.000 2.399 207 L HA 0.441 4.781 4.340 0.000 0.000 0.265 207 L C 0.526 177.695 176.870 0.498 0.000 1.089 207 L CA -0.784 54.305 54.840 0.416 0.000 0.802 207 L CB 0.693 42.962 42.059 0.351 0.000 1.180 207 L HN -0.017 nan 8.230 nan 0.000 0.454 208 D N 1.327 121.946 120.400 0.366 0.000 2.473 208 D HA 0.283 4.923 4.640 0.000 0.000 0.226 208 D C -1.099 175.423 176.300 0.369 0.000 1.089 208 D CA -0.142 53.996 54.000 0.230 0.000 0.883 208 D CB 0.223 41.129 40.800 0.175 0.000 1.029 208 D HN 0.334 nan 8.370 nan 0.000 0.517 209 Y N 0.723 121.175 120.300 0.254 0.000 2.665 209 Y HA 0.873 5.423 4.550 0.000 0.000 0.336 209 Y C -0.395 175.671 175.900 0.276 0.000 1.085 209 Y CA -1.377 56.897 58.100 0.290 0.000 1.096 209 Y CB 1.343 39.938 38.460 0.226 0.000 1.301 209 Y HN 0.227 nan 8.280 nan 0.000 0.493 210 G N 1.542 110.594 108.800 0.419 0.000 2.719 210 G HA2 0.577 4.537 3.960 0.000 0.000 0.298 210 G HA3 0.577 4.537 3.960 0.000 0.000 0.298 210 G C -2.079 172.913 174.900 0.154 0.000 1.411 210 G CA -0.913 44.308 45.100 0.202 0.000 0.991 210 G HN 0.539 nan 8.290 nan 0.000 0.509 211 I N 1.373 121.952 120.570 0.015 0.000 2.336 211 I HA 0.386 4.556 4.170 0.000 0.000 0.292 211 I C -1.031 174.904 176.117 -0.302 0.000 0.991 211 I CA -1.232 60.085 61.300 0.028 0.000 1.227 211 I CB 0.854 38.978 38.000 0.206 0.000 1.366 211 I HN 0.391 nan 8.210 nan 0.000 0.466 212 Y N 4.789 125.119 120.300 0.050 0.000 2.332 212 Y HA 0.400 4.950 4.550 0.000 0.000 0.326 212 Y C 0.021 175.918 175.900 -0.004 0.000 0.978 212 Y CA -0.833 57.293 58.100 0.044 0.000 1.205 212 Y CB 1.971 40.443 38.460 0.019 0.000 1.131 212 Y HN 0.189 nan 8.280 nan 0.000 0.462 213 V N 5.768 125.755 119.914 0.121 0.000 2.348 213 V HA 0.247 4.367 4.120 0.000 0.000 0.270 213 V C -0.097 176.046 176.094 0.080 0.000 1.037 213 V CA -0.585 61.709 62.300 -0.011 0.000 0.872 213 V CB 0.519 32.233 31.823 -0.182 0.000 1.002 213 V HN 0.508 nan 8.190 nan 0.000 0.464 214 I N 4.604 125.251 120.570 0.128 0.000 2.269 214 I HA 0.232 4.403 4.170 0.000 0.000 0.293 214 I C 0.390 176.644 176.117 0.228 0.000 1.106 214 I CA -0.126 61.261 61.300 0.146 0.000 1.248 214 I CB 0.111 38.174 38.000 0.106 0.000 1.444 214 I HN 0.546 nan 8.210 nan 0.000 0.497 215 N N 5.495 124.338 118.700 0.239 0.000 2.408 215 N HA 0.046 4.786 4.740 0.000 0.000 0.257 215 N C -0.076 175.593 175.510 0.265 0.000 1.064 215 N CA -0.163 53.108 53.050 0.367 0.000 0.952 215 N CB 0.807 39.503 38.487 0.347 0.000 1.093 215 N HN 0.505 nan 8.380 nan 0.000 0.490 216 Q N 3.077 123.049 119.800 0.286 0.000 2.281 216 Q HA 0.341 4.681 4.340 0.000 0.000 0.267 216 Q C -0.519 175.600 176.000 0.199 0.000 1.053 216 Q CA -0.688 55.237 55.803 0.202 0.000 0.905 216 Q CB 0.421 29.281 28.738 0.204 0.000 1.195 216 Q HN 0.724 nan 8.270 nan 0.000 0.398 217 A N 3.757 126.674 122.820 0.162 0.000 2.445 217 A HA 0.604 4.924 4.320 0.000 0.000 0.242 217 A C 0.686 178.352 177.584 0.137 0.000 1.075 217 A CA 0.596 52.719 52.037 0.145 0.000 0.777 217 A CB -0.103 18.973 19.000 0.127 0.000 1.013 217 A HN 1.211 nan 8.150 nan 0.000 0.493 218 G N 0.778 109.649 108.800 0.118 0.000 2.725 218 G HA2 -0.083 3.877 3.960 0.000 0.000 0.220 218 G HA3 -0.083 3.877 3.960 0.000 0.000 0.220 218 G C -0.385 174.580 174.900 0.108 0.000 1.357 218 G CA 0.095 45.257 45.100 0.104 0.000 0.866 218 G HN 0.861 nan 8.290 nan 0.000 0.548 219 D N -0.055 120.401 120.400 0.092 0.000 2.650 219 D HA 0.259 4.899 4.640 0.000 0.000 0.265 219 D C 0.890 177.246 176.300 0.093 0.000 1.339 219 D CA 0.320 54.372 54.000 0.088 0.000 0.816 219 D CB 0.723 41.559 40.800 0.060 0.000 1.091 219 D HN 0.401 nan 8.370 nan 0.000 0.483 220 T N 0.924 115.543 114.554 0.109 0.000 2.788 220 T HA 0.228 4.578 4.350 0.000 0.000 0.287 220 T C 0.698 175.498 174.700 0.167 0.000 1.007 220 T CA -0.425 61.734 62.100 0.099 0.000 1.005 220 T CB 1.193 70.107 68.868 0.076 0.000 1.012 220 T HN 0.096 nan 8.240 nan 0.000 0.530 221 I N 2.285 122.949 120.570 0.158 0.000 2.775 221 I HA 0.068 4.238 4.170 0.000 0.000 0.290 221 I C -0.009 176.362 176.117 0.423 0.000 1.203 221 I CA -0.292 61.164 61.300 0.261 0.000 1.433 221 I CB 0.150 38.284 38.000 0.223 0.000 1.354 221 I HN 0.466 nan 8.210 nan 0.000 0.579 222 F N 8.161 128.248 119.950 0.228 0.000 2.553 222 F HA 0.108 4.635 4.527 0.000 0.000 0.356 222 F C 0.533 176.458 175.800 0.210 0.000 1.142 222 F CA 0.242 58.361 58.000 0.199 0.000 1.322 222 F CB 0.219 39.297 39.000 0.131 0.000 1.126 222 F HN 0.498 nan 8.300 nan 0.000 0.599 223 N N 5.297 123.690 118.700 -0.512 0.000 2.762 223 N HA 0.130 4.870 4.740 0.000 0.000 0.252 223 N C 0.921 176.034 175.510 -0.661 0.000 1.269 223 N CA -0.306 52.440 53.050 -0.507 0.000 0.799 223 N CB 0.321 38.385 38.487 -0.705 0.000 1.173 223 N HN 0.860 nan 8.380 nan 0.000 0.516 224 R N 1.982 122.188 120.500 -0.490 0.000 2.115 224 R HA -0.203 4.137 4.340 0.000 0.000 0.239 224 R C 1.570 177.752 176.300 -0.197 0.000 1.133 224 R CA 2.461 58.408 56.100 -0.256 0.000 0.935 224 R CB -0.183 30.154 30.300 0.060 0.000 0.853 224 R HN 0.435 nan 8.270 nan 0.000 0.433 225 A N 0.586 123.286 122.820 -0.199 0.000 1.972 225 A HA -0.198 4.122 4.320 0.000 0.000 0.219 225 A C 2.106 179.639 177.584 -0.084 0.000 1.169 225 A CA 1.731 53.687 52.037 -0.136 0.000 0.635 225 A CB -0.462 18.417 19.000 -0.202 0.000 0.810 225 A HN 0.467 nan 8.150 nan 0.000 0.446 226 K N -0.363 119.914 120.400 -0.205 0.000 2.103 226 K HA 0.048 4.368 4.320 0.000 0.000 0.204 226 K C 1.767 178.278 176.600 -0.148 0.000 1.052 226 K CA 0.859 57.037 56.287 -0.182 0.000 0.945 226 K CB -0.252 32.077 32.500 -0.286 0.000 0.722 226 K HN 0.489 nan 8.250 nan 0.000 0.443 227 L N 0.961 122.078 121.223 -0.178 0.000 2.083 227 L HA -0.190 4.150 4.340 0.000 0.000 0.209 227 L C 2.227 179.085 176.870 -0.020 0.000 1.083 227 L CA 0.947 55.715 54.840 -0.119 0.000 0.752 227 L CB -0.402 41.578 42.059 -0.131 0.000 0.899 227 L HN 0.220 nan 8.230 nan 0.000 0.433 228 L N -0.573 120.677 121.223 0.044 0.000 2.056 228 L HA -0.188 4.152 4.340 0.000 0.000 0.207 228 L C 2.367 179.300 176.870 0.105 0.000 1.078 228 L CA 0.959 55.903 54.840 0.173 0.000 0.749 228 L CB -0.712 41.479 42.059 0.219 0.000 0.901 228 L HN 0.345 nan 8.230 nan 0.000 0.433 229 N N 0.069 118.783 118.700 0.025 0.000 2.120 229 N HA -0.145 4.595 4.740 0.000 0.000 0.188 229 N C 1.918 177.415 175.510 -0.022 0.000 1.024 229 N CA 1.172 54.228 53.050 0.011 0.000 0.852 229 N CB -0.429 38.062 38.487 0.006 0.000 1.003 229 N HN 0.081 nan 8.380 nan 0.000 0.424 230 V N 0.849 120.665 119.914 -0.163 0.000 2.332 230 V HA -0.182 3.938 4.120 0.000 0.000 0.248 230 V C 2.423 178.408 176.094 -0.183 0.000 1.055 230 V CA 2.043 64.108 62.300 -0.392 0.000 1.038 230 V CB -1.253 30.235 31.823 -0.558 0.000 0.651 230 V HN 0.355 nan 8.190 nan 0.000 0.450 231 G N -0.820 107.944 108.800 -0.060 0.000 2.446 231 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 231 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 231 G C 1.554 176.403 174.900 -0.086 0.000 1.168 231 G CA 1.147 46.229 45.100 -0.030 0.000 0.771 231 G HN 0.496 nan 8.290 nan 0.000 0.551 232 F N 1.256 121.064 119.950 -0.236 0.000 2.069 232 F HA -0.133 4.394 4.527 0.000 0.000 0.298 232 F C 2.995 178.603 175.800 -0.319 0.000 1.113 232 F CA 2.280 59.971 58.000 -0.514 0.000 1.214 232 F CB -0.215 38.188 39.000 -0.994 0.000 0.978 232 F HN 0.124 nan 8.300 nan 0.000 0.474 233 Q N 0.060 119.821 119.800 -0.065 0.000 2.050 233 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 233 Q C 2.137 178.087 176.000 -0.083 0.000 0.980 233 Q CA 1.707 57.484 55.803 -0.044 0.000 0.840 233 Q CB -0.412 28.432 28.738 0.177 0.000 0.898 233 Q HN 0.507 nan 8.270 nan 0.000 0.424 234 E N 0.414 120.571 120.200 -0.071 0.000 2.106 234 E HA -0.095 4.255 4.350 0.000 0.000 0.192 234 E C 1.864 178.377 176.600 -0.145 0.000 0.984 234 E CA 0.938 57.306 56.400 -0.052 0.000 0.806 234 E CB -0.163 29.522 29.700 -0.025 0.000 0.750 234 E HN 0.306 nan 8.360 nan 0.000 0.458 235 A N 1.184 123.798 122.820 -0.342 0.000 1.930 235 A HA -0.092 4.228 4.320 0.000 0.000 0.217 235 A C 2.323 179.923 177.584 0.027 0.000 1.175 235 A CA 0.805 52.554 52.037 -0.480 0.000 0.627 235 A CB -0.658 17.860 19.000 -0.805 0.000 0.815 235 A HN 0.182 nan 8.150 nan 0.000 0.443 236 L N -0.797 120.403 121.223 -0.039 0.000 2.265 236 L HA -0.170 4.170 4.340 0.000 0.000 0.215 236 L C 2.307 179.184 176.870 0.011 0.000 1.117 236 L CA 1.220 56.059 54.840 -0.002 0.000 0.782 236 L CB -0.274 41.670 42.059 -0.191 0.000 0.914 236 L HN 0.380 nan 8.230 nan 0.000 0.441 237 K N -0.576 119.834 120.400 0.017 0.000 2.296 237 K HA -0.102 4.218 4.320 0.000 0.000 0.200 237 K C 1.281 177.926 176.600 0.074 0.000 1.048 237 K CA 0.782 57.092 56.287 0.039 0.000 0.966 237 K CB 0.081 32.608 32.500 0.046 0.000 0.754 237 K HN 0.239 nan 8.250 nan 0.000 0.466 238 D N -0.957 119.523 120.400 0.133 0.000 2.201 238 D HA -0.020 4.620 4.640 0.000 0.000 0.209 238 D C -0.167 176.234 176.300 0.168 0.000 0.961 238 D CA 1.045 55.153 54.000 0.179 0.000 0.861 238 D CB 0.299 41.298 40.800 0.330 0.000 0.997 238 D HN -0.004 nan 8.370 nan 0.000 0.486 239 Y N -0.259 119.976 120.300 -0.108 0.000 2.609 239 Y HA 0.205 4.755 4.550 0.000 0.000 0.336 239 Y C -1.379 174.309 175.900 -0.353 0.000 1.129 239 Y CA -1.415 56.483 58.100 -0.336 0.000 1.040 239 Y CB 1.564 39.617 38.460 -0.678 0.000 1.310 239 Y HN -0.331 nan 8.280 nan 0.000 0.460 240 D N 2.336 122.245 120.400 -0.818 0.000 2.885 240 D HA 0.075 4.715 4.640 0.000 0.000 0.234 240 D C -0.977 174.998 176.300 -0.542 0.000 1.129 240 D CA 0.394 54.045 54.000 -0.581 0.000 0.991 240 D CB -1.146 39.342 40.800 -0.520 0.000 1.137 240 D HN 0.356 nan 8.370 nan 0.000 0.459 241 Y N -0.208 119.952 120.300 -0.233 0.000 2.497 241 Y HA 0.099 4.649 4.550 0.000 0.000 0.334 241 Y C 2.122 177.891 175.900 -0.219 0.000 1.199 241 Y CA 0.200 58.160 58.100 -0.234 0.000 1.425 241 Y CB 1.011 39.227 38.460 -0.406 0.000 1.291 241 Y HN 0.169 nan 8.280 nan 0.000 0.562 242 T N -2.159 112.383 114.554 -0.020 0.000 3.091 242 T HA 0.240 4.590 4.350 0.000 0.000 0.277 242 T C -0.294 174.453 174.700 0.078 0.000 0.996 242 T CA -0.336 61.808 62.100 0.072 0.000 0.897 242 T CB -0.354 68.552 68.868 0.063 0.000 1.109 242 T HN 0.570 nan 8.240 nan 0.000 0.534 243 c N 1.120 119.600 118.600 -0.200 0.000 2.782 243 c HA 0.814 5.384 4.570 0.000 0.000 0.328 243 c C -2.145 171.599 174.090 -0.576 0.000 1.145 243 c CA -1.201 55.060 56.329 -0.113 0.000 1.358 243 c CB 0.222 42.741 42.510 0.014 0.000 1.841 243 c HN 0.482 nan 8.230 nan 0.000 0.477 244 F N 4.521 124.437 119.950 -0.057 0.000 2.539 244 F HA 0.582 5.109 4.527 0.000 0.000 0.318 244 F C 0.026 175.536 175.800 -0.484 0.000 1.135 244 F CA -0.766 57.025 58.000 -0.349 0.000 0.915 244 F CB 1.954 40.666 39.000 -0.481 0.000 1.176 244 F HN 0.324 nan 8.300 nan 0.000 0.440 245 V N 4.229 123.937 119.914 -0.342 0.000 2.370 245 V HA 0.356 4.476 4.120 0.000 0.000 0.283 245 V C -0.640 175.255 176.094 -0.332 0.000 1.023 245 V CA -0.761 61.408 62.300 -0.219 0.000 0.857 245 V CB 1.137 32.946 31.823 -0.024 0.000 0.985 245 V HN 0.491 nan 8.190 nan 0.000 0.443 246 F N 3.392 123.435 119.950 0.155 0.000 2.388 246 F HA 0.582 5.109 4.527 0.000 0.000 0.358 246 F C 0.524 176.380 175.800 0.093 0.000 1.122 246 F CA -0.138 57.954 58.000 0.153 0.000 1.056 246 F CB 1.794 40.926 39.000 0.221 0.000 1.155 246 F HN 0.433 nan 8.300 nan 0.000 0.461 247 S N 2.761 118.608 115.700 0.244 0.000 2.557 247 S HA 0.387 4.857 4.470 0.000 0.000 0.291 247 S C -0.870 173.831 174.600 0.169 0.000 1.116 247 S CA -0.987 57.348 58.200 0.225 0.000 0.992 247 S CB 0.767 64.193 63.200 0.376 0.000 1.028 247 S HN 0.472 nan 8.310 nan 0.000 0.484 248 D N 2.581 123.094 120.400 0.188 0.000 2.368 248 D HA 0.031 4.671 4.640 0.000 0.000 0.240 248 D C 1.290 177.672 176.300 0.137 0.000 1.169 248 D CA -0.119 53.983 54.000 0.171 0.000 0.906 248 D CB 1.258 42.182 40.800 0.207 0.000 1.187 248 D HN 0.322 nan 8.370 nan 0.000 0.435 249 V N 1.162 121.127 119.914 0.086 0.000 3.141 249 V HA -0.159 3.961 4.120 0.000 0.000 0.265 249 V C 0.594 176.799 176.094 0.184 0.000 1.126 249 V CA 1.424 63.742 62.300 0.029 0.000 1.141 249 V CB -0.349 31.544 31.823 0.117 0.000 0.743 249 V HN 0.497 nan 8.190 nan 0.000 0.492 250 D N -0.857 119.624 120.400 0.134 0.000 2.501 250 D HA 0.177 4.817 4.640 0.000 0.000 0.226 250 D C -0.005 176.272 176.300 -0.038 0.000 1.198 250 D CA -0.082 53.867 54.000 -0.086 0.000 0.830 250 D CB -0.252 40.344 40.800 -0.340 0.000 1.014 250 D HN 0.387 nan 8.370 nan 0.000 0.496 251 L N 0.898 122.248 121.223 0.212 0.000 2.325 251 L HA 0.461 4.801 4.340 0.000 0.000 0.281 251 L C -0.766 176.239 176.870 0.224 0.000 1.004 251 L CA -0.913 54.054 54.840 0.211 0.000 0.823 251 L CB 1.932 44.142 42.059 0.251 0.000 1.236 251 L HN -0.061 nan 8.230 nan 0.000 0.415 252 I N 5.052 125.704 120.570 0.135 0.000 2.436 252 I HA 0.401 4.571 4.170 0.000 0.000 0.289 252 I C -2.247 173.869 176.117 -0.002 0.000 1.010 252 I CA -2.390 58.931 61.300 0.035 0.000 1.098 252 I CB 1.830 39.860 38.000 0.051 0.000 1.266 252 I HN 0.284 nan 8.210 nan 0.000 0.434 253 P HA 0.315 nan 4.420 nan 0.000 0.279 253 P C 0.022 177.266 177.300 -0.093 0.000 1.239 253 P CA -0.392 62.707 63.100 -0.002 0.000 0.789 253 P CB 1.371 33.108 31.700 0.062 0.000 0.933 254 M N 0.457 120.017 119.600 -0.067 0.000 2.371 254 M HA 0.120 4.600 4.480 0.000 0.000 0.246 254 M C 0.616 176.853 176.300 -0.104 0.000 1.103 254 M CA 0.431 55.664 55.300 -0.110 0.000 1.010 254 M CB 0.055 32.606 32.600 -0.082 0.000 1.457 254 M HN 0.321 nan 8.290 nan 0.000 0.486 255 N N 1.270 119.924 118.700 -0.076 0.000 2.461 255 N HA 0.065 4.805 4.740 0.000 0.000 0.284 255 N C -0.742 174.739 175.510 -0.047 0.000 1.049 255 N CA -0.082 52.911 53.050 -0.095 0.000 0.889 255 N CB 1.348 39.780 38.487 -0.091 0.000 1.365 255 N HN 0.070 nan 8.380 nan 0.000 0.499 256 D N 1.557 121.924 120.400 -0.055 0.000 2.371 256 D HA -0.086 4.554 4.640 0.000 0.000 0.234 256 D C 0.518 176.914 176.300 0.159 0.000 1.049 256 D CA 0.867 54.872 54.000 0.008 0.000 0.907 256 D CB -0.427 40.360 40.800 -0.022 0.000 0.891 256 D HN 0.640 nan 8.370 nan 0.000 0.531 257 H N -1.062 118.014 119.070 0.010 0.000 2.553 257 H HA 0.081 4.637 4.556 0.000 0.000 0.265 257 H C 0.232 175.600 175.328 0.066 0.000 0.964 257 H CA -0.367 55.702 56.048 0.035 0.000 1.156 257 H CB 0.327 30.106 29.762 0.028 0.000 1.411 257 H HN -0.011 nan 8.280 nan 0.000 0.558 258 N N 1.875 120.690 118.700 0.192 0.000 2.448 258 N HA 0.091 4.832 4.740 0.000 0.000 0.250 258 N C -0.697 174.964 175.510 0.253 0.000 1.136 258 N CA -0.183 52.972 53.050 0.176 0.000 0.953 258 N CB 0.322 38.902 38.487 0.156 0.000 1.251 258 N HN 0.181 nan 8.380 nan 0.000 0.502 259 A N 3.812 126.778 122.820 0.242 0.000 2.492 259 A HA 0.078 4.398 4.320 0.000 0.000 0.254 259 A C -0.465 177.295 177.584 0.293 0.000 1.091 259 A CA 0.058 52.251 52.037 0.260 0.000 0.768 259 A CB -0.258 18.912 19.000 0.283 0.000 1.028 259 A HN 0.667 nan 8.150 nan 0.000 0.498 260 Y N 2.869 123.172 120.300 0.006 0.000 2.903 260 Y HA 0.355 4.905 4.550 0.000 0.000 0.387 260 Y C 0.787 176.672 175.900 -0.024 0.000 1.189 260 Y CA -0.193 57.907 58.100 -0.001 0.000 1.856 260 Y CB -0.330 38.094 38.460 -0.059 0.000 1.917 260 Y HN 0.868 nan 8.280 nan 0.000 0.448 261 R N -2.078 118.463 120.500 0.070 0.000 2.781 261 R HA 0.705 5.045 4.340 0.000 0.000 0.268 261 R C -1.459 174.867 176.300 0.043 0.000 1.047 261 R CA -0.809 55.260 56.100 -0.052 0.000 0.925 261 R CB -0.071 29.983 30.300 -0.409 0.000 1.246 261 R HN 0.043 nan 8.270 nan 0.000 0.456 262 c N 0.375 118.980 118.600 0.008 0.000 2.443 262 c HA 0.752 5.322 4.570 0.000 0.000 0.369 262 c C -0.382 173.674 174.090 -0.058 0.000 1.241 262 c CA -0.133 56.283 56.329 0.146 0.000 2.413 262 c CB -0.377 42.241 42.510 0.179 0.000 2.451 262 c HN 0.536 nan 8.230 nan 0.000 0.595 263 F N -0.061 119.957 119.950 0.113 0.000 2.679 263 F HA 0.378 4.905 4.527 0.000 0.000 0.341 263 F C 1.598 177.462 175.800 0.106 0.000 1.095 263 F CA -0.555 57.507 58.000 0.104 0.000 1.004 263 F CB 0.689 39.742 39.000 0.088 0.000 1.388 263 F HN 0.576 nan 8.300 nan 0.000 0.505 264 S N -0.946 114.924 115.700 0.282 0.000 2.442 264 S HA -0.020 4.450 4.470 0.000 0.000 0.236 264 S C 0.346 175.045 174.600 0.165 0.000 1.007 264 S CA 0.790 59.098 58.200 0.179 0.000 0.965 264 S CB -0.263 63.022 63.200 0.141 0.000 0.773 264 S HN 0.529 nan 8.310 nan 0.000 0.504 265 Q N 0.854 120.770 119.800 0.193 0.000 2.458 265 Q HA 0.556 4.896 4.340 0.000 0.000 0.282 265 Q C -3.088 173.021 176.000 0.181 0.000 1.106 265 Q CA -2.550 53.335 55.803 0.136 0.000 0.814 265 Q CB 1.237 30.026 28.738 0.084 0.000 1.425 265 Q HN 0.063 nan 8.270 nan 0.000 0.437 266 P HA 0.043 nan 4.420 nan 0.000 0.265 266 P C -0.583 176.881 177.300 0.272 0.000 1.187 266 P CA 0.150 63.388 63.100 0.230 0.000 0.766 266 P CB 0.484 32.244 31.700 0.100 0.000 0.820 267 R N 2.235 122.943 120.500 0.347 0.000 2.387 267 R HA 0.374 4.714 4.340 0.000 0.000 0.314 267 R C -1.029 175.427 176.300 0.260 0.000 0.958 267 R CA -0.671 55.560 56.100 0.218 0.000 0.846 267 R CB 0.152 30.530 30.300 0.130 0.000 1.147 267 R HN 0.470 nan 8.270 nan 0.000 0.447 268 H N 4.710 123.840 119.070 0.099 0.000 2.556 268 H HA 0.321 4.877 4.556 0.000 0.000 0.310 268 H C 0.364 175.623 175.328 -0.115 0.000 1.057 268 H CA -0.429 55.583 56.048 -0.059 0.000 1.264 268 H CB 0.630 30.445 29.762 0.088 0.000 1.404 268 H HN 0.752 nan 8.280 nan 0.000 0.462 269 I N 2.141 122.495 120.570 -0.361 0.000 2.729 269 I HA -0.061 4.109 4.170 0.000 0.000 0.256 269 I C 0.934 176.838 176.117 -0.355 0.000 1.115 269 I CA 0.494 61.585 61.300 -0.349 0.000 1.446 269 I CB -0.016 37.743 38.000 -0.402 0.000 1.176 269 I HN 0.544 nan 8.210 nan 0.000 0.446 270 S N 2.015 117.477 115.700 -0.397 0.000 4.183 270 S HA 0.129 4.599 4.470 0.000 0.000 0.195 270 S C 1.152 175.606 174.600 -0.243 0.000 1.421 270 S CA -0.380 57.703 58.200 -0.194 0.000 0.920 270 S CB -0.437 62.753 63.200 -0.016 0.000 1.525 270 S HN 0.300 nan 8.310 nan 0.000 0.447 271 V N -1.655 118.103 119.914 -0.260 0.000 2.951 271 V HA 0.457 4.577 4.120 0.000 0.000 0.255 271 V C 1.026 177.149 176.094 0.047 0.000 1.088 271 V CA 0.751 62.978 62.300 -0.121 0.000 1.109 271 V CB -0.825 30.939 31.823 -0.098 0.000 0.724 271 V HN 0.828 nan 8.190 nan 0.000 0.471 272 A N 0.814 123.667 122.820 0.055 0.000 3.159 272 A HA 0.746 5.066 4.320 0.000 0.000 0.330 272 A C -0.146 177.476 177.584 0.064 0.000 1.032 272 A CA -0.489 51.611 52.037 0.106 0.000 0.841 272 A CB -0.036 19.056 19.000 0.153 0.000 1.093 272 A HN 0.425 nan 8.150 nan 0.000 0.478 273 M N 1.382 120.985 119.600 0.006 0.000 2.211 273 M HA 0.150 4.630 4.480 0.000 0.000 0.356 273 M C 1.067 177.085 176.300 -0.469 0.000 1.216 273 M CA -0.435 54.775 55.300 -0.151 0.000 1.134 273 M CB 0.909 33.417 32.600 -0.154 0.000 1.564 273 M HN 0.707 nan 8.290 nan 0.000 0.463 274 D N 2.551 122.561 120.400 -0.649 0.000 2.149 274 D HA -0.247 4.393 4.640 0.000 0.000 0.198 274 D C 1.410 177.304 176.300 -0.676 0.000 0.990 274 D CA 1.708 55.025 54.000 -1.138 0.000 0.839 274 D CB -0.476 39.949 40.800 -0.625 0.000 0.948 274 D HN 0.718 nan 8.370 nan 0.000 0.460 275 K N 0.027 120.110 120.400 -0.529 0.000 2.360 275 K HA -0.095 4.225 4.320 0.000 0.000 0.201 275 K C 0.906 177.208 176.600 -0.497 0.000 1.046 275 K CA 0.771 56.733 56.287 -0.541 0.000 0.945 275 K CB -0.530 31.521 32.500 -0.747 0.000 0.750 275 K HN 0.261 nan 8.250 nan 0.000 0.464 276 F N 0.931 120.712 119.950 -0.281 0.000 2.708 276 F HA 0.305 4.832 4.527 0.000 0.000 0.300 276 F C 0.801 176.491 175.800 -0.184 0.000 1.118 276 F CA -0.338 57.530 58.000 -0.219 0.000 1.307 276 F CB 1.189 40.050 39.000 -0.232 0.000 0.986 276 F HN 0.263 nan 8.300 nan 0.000 0.522 277 G N 0.251 108.990 108.800 -0.102 0.000 2.221 277 G HA2 -0.362 3.598 3.960 0.000 0.000 0.265 277 G HA3 -0.362 3.598 3.960 0.000 0.000 0.265 277 G C 0.262 175.239 174.900 0.128 0.000 1.041 277 G CA 0.000 45.100 45.100 -0.000 0.000 0.807 277 G HN 0.491 nan 8.290 nan 0.000 0.502 278 F N -1.609 118.369 119.950 0.047 0.000 3.091 278 F HA -0.213 4.314 4.527 0.000 0.000 0.288 278 F C 1.142 176.967 175.800 0.042 0.000 0.907 278 F CA 1.662 59.683 58.000 0.036 0.000 1.028 278 F CB -2.052 36.955 39.000 0.012 0.000 1.022 278 F HN 1.323 nan 8.300 nan 0.000 0.665 279 S N -2.094 113.691 115.700 0.141 0.000 2.672 279 S HA 0.800 5.270 4.470 0.000 0.000 0.271 279 S C -0.578 174.058 174.600 0.060 0.000 1.171 279 S CA -1.527 56.733 58.200 0.101 0.000 0.817 279 S CB 1.647 64.895 63.200 0.081 0.000 1.150 279 S HN 0.219 nan 8.310 nan 0.000 0.478 280 L N 2.100 123.335 121.223 0.020 0.000 2.426 280 L HA 0.325 4.665 4.340 0.000 0.000 0.271 280 L C -1.041 175.679 176.870 -0.250 0.000 1.169 280 L CA -1.698 53.100 54.840 -0.070 0.000 0.836 280 L CB 0.506 42.557 42.059 -0.014 0.000 1.112 280 L HN 0.634 nan 8.230 nan 0.000 0.465 281 P HA -0.100 nan 4.420 nan 0.000 0.223 281 P C -0.844 176.348 177.300 -0.180 0.000 1.151 281 P CA 1.228 63.952 63.100 -0.626 0.000 0.787 281 P CB 0.116 30.999 31.700 -1.363 0.000 0.788 282 Y N -6.753 113.388 120.300 -0.265 0.000 2.573 282 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 282 Y C 0.773 176.615 175.900 -0.096 0.000 1.170 282 Y CA -1.151 56.856 58.100 -0.155 0.000 1.078 282 Y CB 0.181 38.545 38.460 -0.160 0.000 1.341 282 Y HN -0.372 nan 8.280 nan 0.000 0.459 283 V N 1.639 121.564 119.914 0.019 0.000 2.546 283 V HA -0.252 3.868 4.120 0.000 0.000 0.254 283 V C 1.242 177.259 176.094 -0.127 0.000 1.076 283 V CA 2.650 64.929 62.300 -0.034 0.000 1.087 283 V CB -0.278 31.547 31.823 0.002 0.000 0.674 283 V HN 0.954 nan 8.190 nan 0.000 0.470 284 Q N -1.499 118.182 119.800 -0.198 0.000 2.280 284 Q HA 0.081 4.421 4.340 0.000 0.000 0.201 284 Q C -0.016 175.576 176.000 -0.679 0.000 0.890 284 Q CA -0.387 55.029 55.803 -0.644 0.000 0.947 284 Q CB 0.305 28.494 28.738 -0.915 0.000 1.081 284 Q HN 0.751 nan 8.270 nan 0.000 0.502 285 Y N 0.056 119.850 120.300 -0.843 0.000 2.620 285 Y HA -0.068 4.482 4.550 0.000 0.000 0.330 285 Y C -0.081 175.454 175.900 -0.608 0.000 1.186 285 Y CA 0.143 57.667 58.100 -0.959 0.000 1.467 285 Y CB 0.250 37.978 38.460 -1.219 0.000 1.262 285 Y HN 0.061 nan 8.280 nan 0.000 0.550 286 F N 5.037 124.239 119.950 -1.248 0.000 2.815 286 F HA 0.479 5.007 4.527 0.000 0.000 0.323 286 F C 0.591 175.797 175.800 -0.989 0.000 1.151 286 F CA -0.356 56.940 58.000 -1.173 0.000 1.191 286 F CB -0.063 38.632 39.000 -0.508 0.000 1.069 286 F HN 0.615 nan 8.300 nan 0.000 0.514 287 G N -0.336 107.562 108.800 -1.504 0.000 2.543 287 G HA2 0.466 4.426 3.960 0.000 0.000 0.290 287 G HA3 0.466 4.426 3.960 0.000 0.000 0.290 287 G C 0.771 175.491 174.900 -0.299 0.000 1.310 287 G CA 0.125 44.784 45.100 -0.736 0.000 1.025 287 G HN 0.851 nan 8.290 nan 0.000 0.502 288 G N -1.921 106.879 108.800 0.000 0.000 4.269 288 G HA2 -0.152 3.809 3.960 0.000 0.000 0.290 288 G HA3 -0.152 3.809 3.960 0.000 0.000 0.290 288 G C -0.059 174.878 174.900 0.061 0.000 1.570 288 G CA 0.604 45.781 45.100 0.128 0.000 1.072 288 G HN 1.709 nan 8.290 nan 0.000 0.681 289 V N 1.621 121.529 119.914 -0.010 0.000 2.577 289 V HA 0.763 4.883 4.120 0.000 0.000 0.303 289 V C 0.103 176.095 176.094 -0.170 0.000 1.042 289 V CA 0.286 62.555 62.300 -0.053 0.000 0.872 289 V CB 1.551 33.333 31.823 -0.069 0.000 0.998 289 V HN 1.769 nan 8.190 nan 0.000 0.423 290 S N 2.901 118.524 115.700 -0.127 0.000 2.607 290 S HA 0.982 5.452 4.470 0.000 0.000 0.273 290 S C -0.820 173.826 174.600 0.077 0.000 1.148 290 S CA -0.348 57.758 58.200 -0.157 0.000 0.833 290 S CB 2.356 65.205 63.200 -0.584 0.000 1.130 290 S HN 1.674 nan 8.310 nan 0.000 0.470 291 A N 0.758 123.683 122.820 0.175 0.000 2.422 291 A HA 0.831 5.151 4.320 0.000 0.000 0.302 291 A C -1.694 176.132 177.584 0.404 0.000 1.041 291 A CA -0.594 51.588 52.037 0.243 0.000 0.708 291 A CB 1.053 20.148 19.000 0.158 0.000 1.257 291 A HN 0.751 nan 8.150 nan 0.000 0.414 292 L N 1.664 123.171 121.223 0.473 0.000 2.410 292 L HA 0.543 4.883 4.340 0.000 0.000 0.270 292 L C 0.798 177.948 176.870 0.467 0.000 0.983 292 L CA -0.065 55.082 54.840 0.511 0.000 0.822 292 L CB 2.171 44.639 42.059 0.681 0.000 1.285 292 L HN 0.865 nan 8.230 nan 0.000 0.409 293 S N 1.558 117.485 115.700 0.379 0.000 2.589 293 S HA 0.163 4.633 4.470 0.000 0.000 0.265 293 S C 1.125 176.002 174.600 0.462 0.000 1.342 293 S CA -0.235 58.179 58.200 0.358 0.000 1.005 293 S CB 0.741 64.095 63.200 0.257 0.000 0.909 293 S HN 0.715 nan 8.310 nan 0.000 0.555 294 K N 0.049 120.754 120.400 0.510 0.000 2.063 294 K HA -0.210 4.110 4.320 0.000 0.000 0.208 294 K C 2.234 179.062 176.600 0.380 0.000 1.048 294 K CA 1.647 58.280 56.287 0.577 0.000 0.928 294 K CB -0.311 32.514 32.500 0.541 0.000 0.713 294 K HN 0.658 nan 8.250 nan 0.000 0.442 295 Q N 1.073 121.037 119.800 0.273 0.000 2.079 295 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 295 Q C 1.847 177.942 176.000 0.158 0.000 0.974 295 Q CA 1.722 57.637 55.803 0.187 0.000 0.840 295 Q CB -0.023 28.799 28.738 0.140 0.000 0.898 295 Q HN 0.392 nan 8.270 nan 0.000 0.430 296 Q N -1.254 118.660 119.800 0.190 0.000 2.084 296 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 296 Q C 1.791 177.861 176.000 0.117 0.000 0.978 296 Q CA 1.542 57.435 55.803 0.150 0.000 0.844 296 Q CB -0.272 28.586 28.738 0.200 0.000 0.898 296 Q HN 0.411 nan 8.270 nan 0.000 0.426 297 F N 0.846 120.795 119.950 -0.001 0.000 2.102 297 F HA -0.190 4.337 4.527 0.000 0.000 0.298 297 F C 1.713 177.339 175.800 -0.291 0.000 1.105 297 F CA 1.238 59.108 58.000 -0.217 0.000 1.239 297 F CB -0.001 38.731 39.000 -0.447 0.000 0.991 297 F HN -0.019 nan 8.300 nan 0.000 0.474 298 L N -0.850 120.370 121.223 -0.005 0.000 2.056 298 L HA -0.222 4.118 4.340 0.000 0.000 0.207 298 L C 2.326 179.135 176.870 -0.101 0.000 1.078 298 L CA 1.699 56.508 54.840 -0.052 0.000 0.749 298 L CB -1.239 40.875 42.059 0.091 0.000 0.901 298 L HN 0.088 nan 8.230 nan 0.000 0.433 299 T N 0.833 115.355 114.554 -0.053 0.000 2.778 299 T HA -0.163 4.187 4.350 0.000 0.000 0.269 299 T C 1.543 176.183 174.700 -0.101 0.000 1.050 299 T CA 1.605 63.673 62.100 -0.053 0.000 1.137 299 T CB -0.274 68.583 68.868 -0.018 0.000 0.860 299 T HN 0.487 nan 8.240 nan 0.000 0.468 300 I N -1.078 119.387 120.570 -0.174 0.000 3.861 300 I HA 0.402 4.572 4.170 0.000 0.000 0.329 300 I C 0.448 176.414 176.117 -0.252 0.000 1.321 300 I CA -0.282 60.906 61.300 -0.187 0.000 1.126 300 I CB -0.438 37.450 38.000 -0.188 0.000 1.018 300 I HN 0.002 nan 8.210 nan 0.000 0.407 301 N N 2.385 120.913 118.700 -0.287 0.000 2.740 301 N HA -0.153 4.587 4.740 0.000 0.000 0.248 301 N C 0.578 175.803 175.510 -0.474 0.000 1.062 301 N CA 1.008 53.885 53.050 -0.289 0.000 0.704 301 N CB -1.239 37.154 38.487 -0.157 0.000 0.968 301 N HN 1.040 nan 8.380 nan 0.000 0.547 302 G N -1.471 106.740 108.800 -0.981 0.000 2.601 302 G HA2 -0.267 3.694 3.960 0.000 0.000 0.261 302 G HA3 -0.267 3.694 3.960 0.000 0.000 0.261 302 G C -0.162 174.294 174.900 -0.741 0.000 1.289 302 G CA 0.161 44.283 45.100 -1.630 0.000 0.920 302 G HN 0.404 nan 8.290 nan 0.000 0.571 303 F N 2.285 121.903 119.950 -0.553 0.000 2.450 303 F HA 0.618 5.145 4.527 0.000 0.000 0.328 303 F C -1.223 174.438 175.800 -0.230 0.000 1.068 303 F CA -2.323 55.463 58.000 -0.356 0.000 1.007 303 F CB 0.783 39.595 39.000 -0.314 0.000 1.251 303 F HN 0.354 nan 8.300 nan 0.000 0.492 304 P HA 0.099 nan 4.420 nan 0.000 0.271 304 P C -0.355 176.958 177.300 0.022 0.000 1.218 304 P CA -0.052 63.079 63.100 0.053 0.000 0.780 304 P CB 1.101 32.906 31.700 0.175 0.000 0.901 305 N N 1.529 120.229 118.700 -0.001 0.000 2.282 305 N HA -0.026 4.714 4.740 0.000 0.000 0.185 305 N C 0.488 175.867 175.510 -0.219 0.000 1.099 305 N CA 0.411 53.402 53.050 -0.098 0.000 0.878 305 N CB -0.149 38.317 38.487 -0.035 0.000 0.993 305 N HN 0.524 nan 8.380 nan 0.000 0.481 306 N N -0.378 118.260 118.700 -0.103 0.000 2.321 306 N HA -0.004 4.737 4.740 0.000 0.000 0.242 306 N C -1.030 174.320 175.510 -0.268 0.000 1.141 306 N CA -0.322 52.640 53.050 -0.147 0.000 0.864 306 N CB -0.789 37.715 38.487 0.028 0.000 1.100 306 N HN 0.025 nan 8.380 nan 0.000 0.510 307 Y N 0.602 120.678 120.300 -0.373 0.000 2.595 307 Y HA 0.356 4.906 4.550 0.000 0.000 0.336 307 Y C -0.603 175.111 175.900 -0.311 0.000 0.996 307 Y CA -0.976 56.988 58.100 -0.227 0.000 1.260 307 Y CB 0.183 38.519 38.460 -0.206 0.000 1.108 307 Y HN 0.061 nan 8.280 nan 0.000 0.509 308 W N 2.508 123.846 121.300 0.064 0.000 2.433 308 W HA 0.603 5.263 4.660 0.000 0.000 0.315 308 W C 0.526 177.115 176.519 0.116 0.000 1.087 308 W CA -0.263 57.126 57.345 0.075 0.000 1.205 308 W CB 1.375 30.863 29.460 0.046 0.000 1.288 308 W HN 0.833 nan 8.180 nan 0.000 0.504 309 G N 1.841 110.868 108.800 0.378 0.000 2.781 309 G HA2 -0.277 3.683 3.960 0.000 0.000 0.683 309 G HA3 -0.277 3.683 3.960 0.000 0.000 0.683 309 G C -1.031 174.067 174.900 0.330 0.000 1.390 309 G CA -1.103 44.209 45.100 0.353 0.000 0.850 309 G HN 0.766 nan 8.290 nan 0.000 0.557 310 W N 1.088 122.492 121.300 0.174 0.000 2.231 310 W HA 0.473 5.133 4.660 0.000 0.000 0.341 310 W C 0.935 177.514 176.519 0.100 0.000 1.298 310 W CA 2.331 59.760 57.345 0.140 0.000 1.266 310 W CB 0.398 29.930 29.460 0.119 0.000 1.172 310 W HN 2.401 nan 8.180 nan 0.000 0.568 311 G N 3.011 111.249 108.800 -0.936 0.000 2.785 311 G HA2 0.376 4.336 3.960 0.000 0.000 0.686 311 G HA3 0.376 4.336 3.960 0.000 0.000 0.686 311 G C 0.543 175.182 174.900 -0.436 0.000 1.155 311 G CA 0.047 44.554 45.100 -0.988 0.000 0.760 311 G HN 2.109 nan 8.290 nan 0.000 0.624 312 G N 0.664 109.195 108.800 -0.449 0.000 2.353 312 G HA2 -0.237 3.723 3.960 0.000 0.000 0.258 312 G HA3 -0.237 3.723 3.960 0.000 0.000 0.258 312 G C 1.420 176.017 174.900 -0.505 0.000 1.013 312 G CA 1.599 46.522 45.100 -0.295 0.000 0.622 312 G HN 2.247 nan 8.290 nan 0.000 0.535 313 E N 1.975 121.773 120.200 -0.670 0.000 2.150 313 E HA -0.140 4.210 4.350 0.000 0.000 0.193 313 E C 1.790 177.985 176.600 -0.674 0.000 0.985 313 E CA 1.950 57.739 56.400 -1.018 0.000 0.814 313 E CB -0.624 28.653 29.700 -0.706 0.000 0.752 313 E HN 0.584 nan 8.360 nan 0.000 0.466 314 D N 1.256 121.371 120.400 -0.475 0.000 2.183 314 D HA -0.174 4.466 4.640 0.000 0.000 0.203 314 D C 1.265 177.427 176.300 -0.231 0.000 0.969 314 D CA 0.915 54.701 54.000 -0.356 0.000 0.842 314 D CB -0.471 40.141 40.800 -0.314 0.000 0.957 314 D HN 0.128 nan 8.370 nan 0.000 0.484 315 D N 0.878 121.151 120.400 -0.212 0.000 2.149 315 D HA -0.148 4.492 4.640 0.000 0.000 0.201 315 D C 1.702 177.939 176.300 -0.105 0.000 0.972 315 D CA 0.791 54.734 54.000 -0.095 0.000 0.835 315 D CB -0.255 40.505 40.800 -0.066 0.000 0.966 315 D HN 0.336 nan 8.370 nan 0.000 0.476 316 D N 0.895 121.146 120.400 -0.248 0.000 2.104 316 D HA -0.133 4.507 4.640 0.000 0.000 0.194 316 D C 2.316 178.482 176.300 -0.223 0.000 0.994 316 D CA 0.619 54.489 54.000 -0.217 0.000 0.830 316 D CB 0.051 40.606 40.800 -0.409 0.000 0.959 316 D HN 0.174 nan 8.370 nan 0.000 0.452 317 I N 0.278 120.662 120.570 -0.309 0.000 2.163 317 I HA -0.261 3.909 4.170 0.000 0.000 0.243 317 I C 2.458 178.384 176.117 -0.318 0.000 1.085 317 I CA 0.820 61.930 61.300 -0.316 0.000 1.347 317 I CB -0.452 37.266 38.000 -0.470 0.000 1.044 317 I HN 0.032 nan 8.210 nan 0.000 0.408 318 F N 2.417 122.117 119.950 -0.418 0.000 2.095 318 F HA -0.294 4.233 4.527 0.000 0.000 0.298 318 F C 2.355 177.873 175.800 -0.470 0.000 1.104 318 F CA 1.874 59.563 58.000 -0.520 0.000 1.232 318 F CB -0.455 38.316 39.000 -0.382 0.000 0.987 318 F HN 0.084 nan 8.300 nan 0.000 0.475 319 N N 0.729 119.225 118.700 -0.339 0.000 2.104 319 N HA -0.177 4.563 4.740 0.000 0.000 0.190 319 N C 1.940 177.007 175.510 -0.739 0.000 1.024 319 N CA 1.569 54.219 53.050 -0.668 0.000 0.853 319 N CB -0.482 37.759 38.487 -0.410 0.000 1.008 319 N HN 0.415 nan 8.380 nan 0.000 0.424 320 R N 0.550 120.833 120.500 -0.361 0.000 2.073 320 R HA -0.013 4.327 4.340 0.000 0.000 0.234 320 R C 2.362 178.509 176.300 -0.255 0.000 1.134 320 R CA 0.878 56.869 56.100 -0.181 0.000 0.952 320 R CB -0.557 29.661 30.300 -0.136 0.000 0.850 320 R HN 0.213 nan 8.270 nan 0.000 0.433 321 L N 0.216 121.198 121.223 -0.403 0.000 2.012 321 L HA -0.201 4.139 4.340 0.000 0.000 0.210 321 L C 2.485 179.105 176.870 -0.415 0.000 1.073 321 L CA 1.148 55.747 54.840 -0.401 0.000 0.748 321 L CB -0.550 41.179 42.059 -0.550 0.000 0.891 321 L HN 0.034 nan 8.230 nan 0.000 0.431 322 V N -0.644 118.881 119.914 -0.649 0.000 2.343 322 V HA -0.285 3.835 4.120 0.000 0.000 0.247 322 V C 2.176 178.134 176.094 -0.227 0.000 1.051 322 V CA 1.834 63.811 62.300 -0.539 0.000 1.036 322 V CB -0.560 30.794 31.823 -0.782 0.000 0.654 322 V HN 0.316 nan 8.190 nan 0.000 0.451 323 F N -0.689 119.135 119.950 -0.211 0.000 2.451 323 F HA -0.059 4.468 4.527 0.000 0.000 0.299 323 F C 2.121 177.851 175.800 -0.117 0.000 1.101 323 F CA 0.356 58.275 58.000 -0.134 0.000 1.436 323 F CB 0.078 39.011 39.000 -0.111 0.000 1.074 323 F HN 0.034 nan 8.300 nan 0.000 0.553 324 R N 0.353 120.868 120.500 0.026 0.000 2.466 324 R HA 0.197 4.537 4.340 0.000 0.000 0.279 324 R C 1.171 177.452 176.300 -0.032 0.000 0.976 324 R CA 0.523 56.617 56.100 -0.010 0.000 1.081 324 R CB -0.059 30.219 30.300 -0.038 0.000 1.215 324 R HN 0.305 nan 8.270 nan 0.000 0.546 325 G N 1.127 109.904 108.800 -0.038 0.000 2.148 325 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 325 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 325 G C 0.216 175.078 174.900 -0.063 0.000 0.981 325 G CA 0.431 45.507 45.100 -0.041 0.000 0.670 325 G HN 0.252 nan 8.290 nan 0.000 0.528 326 M N 0.434 119.968 119.600 -0.110 0.000 2.613 326 M HA 0.652 5.132 4.480 0.000 0.000 0.301 326 M C 0.720 176.923 176.300 -0.163 0.000 1.205 326 M CA -0.141 55.092 55.300 -0.111 0.000 0.950 326 M CB 1.980 34.513 32.600 -0.112 0.000 1.585 326 M HN 0.549 nan 8.290 nan 0.000 0.490 327 S N 0.183 115.813 115.700 -0.117 0.000 2.632 327 S HA 0.694 5.164 4.470 0.000 0.000 0.289 327 S C -0.874 173.678 174.600 -0.079 0.000 1.115 327 S CA -1.047 57.086 58.200 -0.112 0.000 0.889 327 S CB 1.228 64.402 63.200 -0.042 0.000 1.116 327 S HN 0.473 nan 8.310 nan 0.000 0.486 328 I N 2.505 123.051 120.570 -0.039 0.000 2.371 328 I HA 0.398 4.568 4.170 0.000 0.000 0.290 328 I C 0.726 176.884 176.117 0.068 0.000 1.028 328 I CA -0.101 61.221 61.300 0.036 0.000 1.345 328 I CB 0.864 38.932 38.000 0.114 0.000 1.407 328 I HN 0.819 nan 8.210 nan 0.000 0.501 329 S N 7.843 123.581 115.700 0.064 0.000 2.541 329 S HA 0.665 5.135 4.470 0.000 0.000 0.283 329 S C -0.239 174.335 174.600 -0.045 0.000 1.196 329 S CA -0.539 57.650 58.200 -0.018 0.000 1.062 329 S CB 0.976 64.126 63.200 -0.084 0.000 1.009 329 S HN 0.635 nan 8.310 nan 0.000 0.502 330 R N 2.647 123.097 120.500 -0.083 0.000 2.668 330 R HA 0.498 4.838 4.340 0.000 0.000 0.272 330 R C -2.638 173.592 176.300 -0.116 0.000 1.019 330 R CA -1.652 54.398 56.100 -0.083 0.000 0.894 330 R CB 1.841 32.153 30.300 0.019 0.000 1.228 330 R HN 0.535 nan 8.270 nan 0.000 0.460 331 P HA 0.093 nan 4.420 nan 0.000 0.277 331 P C -1.084 176.201 177.300 -0.024 0.000 1.271 331 P CA -0.570 62.487 63.100 -0.071 0.000 0.795 331 P CB 0.442 32.112 31.700 -0.050 0.000 1.101 332 N N -1.143 117.558 118.700 0.003 0.000 2.399 332 N HA 0.189 4.929 4.740 0.000 0.000 0.250 332 N C 1.216 176.737 175.510 0.018 0.000 1.272 332 N CA -0.082 52.976 53.050 0.014 0.000 0.928 332 N CB -0.346 38.154 38.487 0.022 0.000 1.158 332 N HN 0.384 nan 8.380 nan 0.000 0.463 333 A N 0.446 123.282 122.820 0.026 0.000 1.917 333 A HA -0.160 4.160 4.320 0.000 0.000 0.219 333 A C 2.010 179.618 177.584 0.041 0.000 1.182 333 A CA 1.898 53.959 52.037 0.041 0.000 0.633 333 A CB -1.134 17.896 19.000 0.050 0.000 0.819 333 A HN 0.505 nan 8.150 nan 0.000 0.448 334 V N -0.695 119.232 119.914 0.022 0.000 2.307 334 V HA -0.198 3.922 4.120 0.000 0.000 0.245 334 V C 2.540 178.638 176.094 0.006 0.000 1.045 334 V CA 1.888 64.191 62.300 0.005 0.000 1.024 334 V CB -0.705 31.111 31.823 -0.012 0.000 0.651 334 V HN 0.366 nan 8.190 nan 0.000 0.449 335 V N 0.920 120.844 119.914 0.016 0.000 2.490 335 V HA -0.127 3.994 4.120 0.000 0.000 0.250 335 V C 2.298 178.409 176.094 0.028 0.000 1.061 335 V CA 1.972 64.287 62.300 0.025 0.000 1.064 335 V CB -1.032 30.830 31.823 0.065 0.000 0.670 335 V HN 0.625 nan 8.190 nan 0.000 0.461 336 G N -0.669 108.145 108.800 0.024 0.000 3.181 336 G HA2 -0.004 3.956 3.960 0.000 0.000 0.219 336 G HA3 -0.004 3.956 3.960 0.000 0.000 0.219 336 G C 0.607 175.530 174.900 0.038 0.000 1.182 336 G CA 0.044 45.153 45.100 0.015 0.000 0.791 336 G HN 0.427 nan 8.290 nan 0.000 0.537 337 T N 1.709 116.300 114.554 0.061 0.000 2.867 337 T HA 0.356 4.707 4.350 0.000 0.000 0.297 337 T C 0.063 174.813 174.700 0.083 0.000 0.989 337 T CA 0.754 62.923 62.100 0.115 0.000 1.159 337 T CB 0.820 69.757 68.868 0.116 0.000 0.928 337 T HN 0.040 nan 8.240 nan 0.000 0.538 338 T N 4.934 119.539 114.554 0.085 0.000 2.916 338 T HA 0.426 4.776 4.350 0.000 0.000 0.298 338 T C -0.175 174.549 174.700 0.040 0.000 1.031 338 T CA -0.865 61.268 62.100 0.056 0.000 0.993 338 T CB 1.462 70.365 68.868 0.059 0.000 1.045 338 T HN 0.375 nan 8.240 nan 0.000 0.454 339 R N 2.052 122.587 120.500 0.058 0.000 2.346 339 R HA 0.320 4.660 4.340 0.000 0.000 0.311 339 R C -0.444 175.939 176.300 0.137 0.000 0.983 339 R CA -0.742 55.416 56.100 0.098 0.000 0.880 339 R CB 0.974 31.345 30.300 0.119 0.000 1.100 339 R HN 0.639 nan 8.270 nan 0.000 0.453 340 H N 4.870 123.920 119.070 -0.033 0.000 2.504 340 H HA 0.226 4.782 4.556 0.000 0.000 0.322 340 H C -0.262 174.951 175.328 -0.193 0.000 1.055 340 H CA -0.642 55.336 56.048 -0.117 0.000 1.231 340 H CB 0.804 30.455 29.762 -0.186 0.000 1.417 340 H HN 0.537 nan 8.280 nan 0.000 0.472 341 I N 7.154 127.194 120.570 -0.882 0.000 2.576 341 I HA -0.037 4.133 4.170 0.000 0.000 0.288 341 I C 1.016 176.724 176.117 -0.682 0.000 1.126 341 I CA 0.018 60.737 61.300 -0.967 0.000 1.362 341 I CB -0.084 37.115 38.000 -1.336 0.000 1.419 341 I HN 0.429 nan 8.210 nan 0.000 0.533 342 R N 6.018 126.342 120.500 -0.293 0.000 2.585 342 R HA 0.207 4.547 4.340 0.000 0.000 0.275 342 R C -0.641 175.624 176.300 -0.058 0.000 1.018 342 R CA -0.080 55.934 56.100 -0.142 0.000 1.072 342 R CB 0.130 30.399 30.300 -0.052 0.000 0.953 342 R HN 0.770 nan 8.270 nan 0.000 0.419 343 H N -0.900 118.190 119.070 0.034 0.000 3.014 343 H HA 0.380 4.937 4.556 0.000 0.000 0.337 343 H C -1.275 174.080 175.328 0.044 0.000 1.320 343 H CA -0.765 55.323 56.048 0.066 0.000 1.128 343 H CB 0.667 30.524 29.762 0.160 0.000 1.862 343 H HN 0.747 nan 8.280 nan 0.000 0.536 344 S N 0.460 116.289 115.700 0.214 0.000 2.669 344 S HA 0.455 4.925 4.470 0.000 0.000 0.270 344 S C 0.111 174.831 174.600 0.200 0.000 1.225 344 S CA -1.201 57.073 58.200 0.124 0.000 0.991 344 S CB 0.777 64.010 63.200 0.055 0.000 0.987 344 S HN 0.702 nan 8.310 nan 0.000 0.552 345 R N 1.065 121.613 120.500 0.081 0.000 2.623 345 R HA 0.178 4.519 4.340 0.000 0.000 0.271 345 R C -0.332 175.976 176.300 0.013 0.000 1.043 345 R CA 0.136 56.267 56.100 0.051 0.000 1.083 345 R CB 0.021 30.314 30.300 -0.011 0.000 0.974 345 R HN 0.643 nan 8.270 nan 0.000 0.436 346 D N 2.456 122.841 120.400 -0.025 0.000 2.283 346 D HA 0.112 4.752 4.640 0.000 0.000 0.248 346 D C -0.014 176.260 176.300 -0.043 0.000 1.072 346 D CA -0.289 53.660 54.000 -0.085 0.000 0.929 346 D CB 1.151 41.839 40.800 -0.186 0.000 1.182 346 D HN 0.108 nan 8.370 nan 0.000 0.433 347 K N 1.184 121.561 120.400 -0.038 0.000 2.126 347 K HA 0.145 4.465 4.320 0.000 0.000 0.257 347 K C 0.557 177.166 176.600 0.015 0.000 1.007 347 K CA -0.524 55.761 56.287 -0.004 0.000 0.928 347 K CB 0.610 33.108 32.500 -0.003 0.000 1.013 347 K HN 0.335 nan 8.250 nan 0.000 0.473 348 K N 0.237 120.668 120.400 0.052 0.000 3.339 348 K HA -0.193 4.127 4.320 0.000 0.000 0.299 348 K C -0.374 176.323 176.600 0.162 0.000 1.270 348 K CA 0.679 57.026 56.287 0.099 0.000 0.875 348 K CB -1.674 30.886 32.500 0.099 0.000 1.298 348 K HN 0.794 nan 8.250 nan 0.000 0.485 349 N N 1.008 119.797 118.700 0.149 0.000 2.622 349 N HA 0.044 4.785 4.740 0.000 0.000 0.293 349 N C -0.895 174.756 175.510 0.235 0.000 1.788 349 N CA -0.186 53.004 53.050 0.232 0.000 0.860 349 N CB 0.626 39.223 38.487 0.183 0.000 1.388 349 N HN 0.004 nan 8.380 nan 0.000 0.496 350 E N 0.633 120.948 120.200 0.192 0.000 2.398 350 E HA 0.187 4.537 4.350 0.000 0.000 0.263 350 E C -2.262 174.485 176.600 0.245 0.000 1.046 350 E CA -1.554 54.945 56.400 0.166 0.000 0.908 350 E CB 0.202 29.974 29.700 0.120 0.000 0.963 350 E HN 0.292 nan 8.360 nan 0.000 0.431 351 P HA -0.080 nan 4.420 nan 0.000 0.260 351 P C -0.147 177.311 177.300 0.264 0.000 1.185 351 P CA 0.208 63.518 63.100 0.350 0.000 0.763 351 P CB 0.192 32.039 31.700 0.246 0.000 0.776 352 N N 5.951 124.805 118.700 0.256 0.000 2.406 352 N HA 0.057 4.798 4.740 0.000 0.000 0.265 352 N C -1.649 173.941 175.510 0.133 0.000 1.203 352 N CA -1.971 51.183 53.050 0.172 0.000 0.945 352 N CB 0.132 38.709 38.487 0.151 0.000 1.165 352 N HN 0.176 nan 8.380 nan 0.000 0.485 353 P HA -0.155 nan 4.420 nan 0.000 0.221 353 P C 0.445 177.853 177.300 0.180 0.000 1.145 353 P CA 1.260 64.467 63.100 0.180 0.000 0.795 353 P CB 0.100 31.884 31.700 0.139 0.000 0.775 354 Q N -0.212 119.650 119.800 0.102 0.000 2.280 354 Q HA 0.077 4.417 4.340 0.000 0.000 0.201 354 Q C 1.762 177.771 176.000 0.016 0.000 0.890 354 Q CA -0.232 55.617 55.803 0.077 0.000 0.947 354 Q CB -0.366 28.390 28.738 0.030 0.000 1.081 354 Q HN 0.294 nan 8.270 nan 0.000 0.502 355 R N 0.225 120.690 120.500 -0.057 0.000 2.127 355 R HA -0.116 4.224 4.340 0.000 0.000 0.238 355 R C 1.064 177.277 176.300 -0.145 0.000 1.134 355 R CA 1.565 57.581 56.100 -0.138 0.000 0.975 355 R CB -0.729 29.427 30.300 -0.240 0.000 0.865 355 R HN 0.195 nan 8.270 nan 0.000 0.447 356 F N 2.107 122.121 119.950 0.107 0.000 2.146 356 F HA -0.075 4.452 4.527 0.000 0.000 0.298 356 F C 2.159 178.020 175.800 0.100 0.000 1.096 356 F CA 1.248 59.302 58.000 0.090 0.000 1.275 356 F CB -0.286 38.753 39.000 0.065 0.000 1.008 356 F HN -0.033 nan 8.300 nan 0.000 0.480 357 D N 0.148 120.710 120.400 0.270 0.000 2.144 357 D HA -0.112 4.528 4.640 0.000 0.000 0.199 357 D C 2.307 178.773 176.300 0.276 0.000 0.984 357 D CA 0.935 55.084 54.000 0.247 0.000 0.834 357 D CB -0.342 40.565 40.800 0.179 0.000 0.955 357 D HN 0.277 nan 8.370 nan 0.000 0.465 358 R N 0.647 121.233 120.500 0.143 0.000 2.073 358 R HA -0.078 4.262 4.340 0.000 0.000 0.234 358 R C 2.660 179.112 176.300 0.252 0.000 1.134 358 R CA 1.111 57.270 56.100 0.098 0.000 0.952 358 R CB -0.510 29.636 30.300 -0.257 0.000 0.850 358 R HN 0.339 nan 8.270 nan 0.000 0.433 359 I N -2.051 118.675 120.570 0.260 0.000 2.756 359 I HA -0.019 4.151 4.170 0.000 0.000 0.262 359 I C 2.033 178.250 176.117 0.166 0.000 1.225 359 I CA 1.353 62.784 61.300 0.218 0.000 1.472 359 I CB -0.335 37.742 38.000 0.129 0.000 1.094 359 I HN -0.047 nan 8.210 nan 0.000 0.454 360 A N 0.581 123.484 122.820 0.139 0.000 2.167 360 A HA -0.067 4.253 4.320 0.000 0.000 0.214 360 A C 1.296 178.759 177.584 -0.202 0.000 1.151 360 A CA 1.011 53.034 52.037 -0.023 0.000 0.735 360 A CB -0.928 18.018 19.000 -0.090 0.000 0.802 360 A HN 0.693 nan 8.150 nan 0.000 0.467 361 H N -2.001 117.142 119.070 0.121 0.000 2.662 361 H HA 0.175 4.731 4.556 0.000 0.000 0.268 361 H C 1.554 176.948 175.328 0.111 0.000 1.152 361 H CA 0.512 56.614 56.048 0.090 0.000 1.072 361 H CB 0.232 30.024 29.762 0.051 0.000 1.660 361 H HN 0.279 nan 8.280 nan 0.000 0.584 362 T N 0.369 115.083 114.554 0.267 0.000 2.653 362 T HA -0.263 4.087 4.350 0.000 0.000 0.268 362 T C 2.006 176.845 174.700 0.232 0.000 1.035 362 T CA 1.683 63.946 62.100 0.272 0.000 1.154 362 T CB 0.054 69.099 68.868 0.296 0.000 0.862 362 T HN 0.408 nan 8.240 nan 0.000 0.441 363 K N 0.654 121.152 120.400 0.164 0.000 2.160 363 K HA -0.217 4.103 4.320 0.000 0.000 0.206 363 K C 2.047 178.582 176.600 -0.109 0.000 1.047 363 K CA 1.705 57.850 56.287 -0.236 0.000 0.930 363 K CB 0.011 31.961 32.500 -0.917 0.000 0.720 363 K HN 0.445 nan 8.250 nan 0.000 0.450 364 E N -0.784 119.401 120.200 -0.026 0.000 2.042 364 E HA -0.089 4.261 4.350 0.000 0.000 0.189 364 E C 1.984 178.595 176.600 0.019 0.000 0.974 364 E CA 1.641 58.038 56.400 -0.004 0.000 0.806 364 E CB -0.165 29.556 29.700 0.035 0.000 0.769 364 E HN 0.445 nan 8.360 nan 0.000 0.451 365 T N 0.338 114.926 114.554 0.056 0.000 2.915 365 T HA -0.178 4.172 4.350 0.000 0.000 0.269 365 T C 2.039 176.763 174.700 0.040 0.000 1.071 365 T CA 1.336 63.466 62.100 0.049 0.000 1.132 365 T CB -0.419 68.492 68.868 0.072 0.000 0.878 365 T HN 0.257 nan 8.240 nan 0.000 0.479 366 M N 0.583 120.211 119.600 0.046 0.000 2.213 366 M HA 0.128 4.608 4.480 0.000 0.000 0.263 366 M C 2.059 178.353 176.300 -0.010 0.000 1.062 366 M CA 1.480 56.793 55.300 0.021 0.000 1.105 366 M CB -0.957 31.663 32.600 0.034 0.000 1.385 366 M HN 0.148 nan 8.290 nan 0.000 0.417 367 L N 1.058 122.275 121.223 -0.010 0.000 2.131 367 L HA -0.119 4.221 4.340 0.000 0.000 0.210 367 L C 2.551 179.411 176.870 -0.017 0.000 1.092 367 L CA 1.582 56.409 54.840 -0.020 0.000 0.759 367 L CB -0.541 41.505 42.059 -0.022 0.000 0.903 367 L HN 0.646 nan 8.230 nan 0.000 0.435 368 S N -3.848 111.847 115.700 -0.008 0.000 2.603 368 S HA 0.097 4.567 4.470 0.000 0.000 0.232 368 S C 0.327 174.927 174.600 0.001 0.000 1.016 368 S CA -0.574 57.623 58.200 -0.004 0.000 0.976 368 S CB 0.319 63.518 63.200 -0.001 0.000 0.921 368 S HN 0.244 nan 8.310 nan 0.000 0.516 369 D N 0.202 120.603 120.400 0.002 0.000 2.549 369 D HA 0.603 5.243 4.640 0.000 0.000 0.251 369 D C 0.140 176.435 176.300 -0.009 0.000 1.153 369 D CA 0.236 54.241 54.000 0.009 0.000 0.861 369 D CB 1.477 42.293 40.800 0.026 0.000 1.207 369 D HN 0.410 nan 8.370 nan 0.000 0.543 370 G N 2.478 111.267 108.800 -0.018 0.000 2.534 370 G HA2 -0.108 3.852 3.960 0.000 0.000 0.142 370 G HA3 -0.108 3.852 3.960 0.000 0.000 0.142 370 G C 0.264 175.136 174.900 -0.047 0.000 1.178 370 G CA -0.103 44.963 45.100 -0.057 0.000 1.037 370 G HN 0.416 nan 8.290 nan 0.000 0.474 371 L N 1.872 123.036 121.223 -0.098 0.000 2.079 371 L HA 0.012 4.352 4.340 0.000 0.000 0.210 371 L C 2.395 179.275 176.870 0.016 0.000 1.081 371 L CA 2.962 57.784 54.840 -0.030 0.000 0.752 371 L CB -0.795 41.221 42.059 -0.073 0.000 0.896 371 L HN 0.693 nan 8.230 nan 0.000 0.433 372 N N -1.706 116.989 118.700 -0.008 0.000 2.521 372 N HA -0.071 4.669 4.740 0.000 0.000 0.188 372 N C 1.058 176.578 175.510 0.016 0.000 1.146 372 N CA 0.936 53.991 53.050 0.008 0.000 0.893 372 N CB -0.393 38.090 38.487 -0.005 0.000 0.975 372 N HN 0.478 nan 8.380 nan 0.000 0.451 373 S N -1.577 114.137 115.700 0.023 0.000 2.787 373 S HA 0.220 4.690 4.470 0.000 0.000 0.255 373 S C 0.066 174.698 174.600 0.054 0.000 1.051 373 S CA -0.765 57.454 58.200 0.032 0.000 1.124 373 S CB -0.388 62.828 63.200 0.027 0.000 1.104 373 S HN 0.145 nan 8.310 nan 0.000 0.623 374 L N 4.384 125.651 121.223 0.073 0.000 2.477 374 L HA 0.532 4.872 4.340 0.000 0.000 0.272 374 L C -0.175 176.781 176.870 0.143 0.000 1.157 374 L CA 1.125 56.043 54.840 0.130 0.000 0.889 374 L CB 0.411 42.574 42.059 0.174 0.000 1.158 374 L HN 0.468 nan 8.230 nan 0.000 0.473 375 T N 2.654 117.309 114.554 0.168 0.000 2.900 375 T HA 0.803 5.153 4.350 0.000 0.000 0.295 375 T C -0.824 174.005 174.700 0.215 0.000 1.044 375 T CA -0.447 61.702 62.100 0.081 0.000 0.995 375 T CB 1.638 70.535 68.868 0.049 0.000 1.072 375 T HN 0.775 nan 8.240 nan 0.000 0.473 376 Y N -1.099 119.233 120.300 0.055 0.000 2.851 376 Y HA 0.724 5.274 4.550 0.000 0.000 0.359 376 Y C -1.932 174.000 175.900 0.054 0.000 1.231 376 Y CA -1.280 56.856 58.100 0.060 0.000 1.106 376 Y CB 1.064 39.557 38.460 0.056 0.000 1.409 376 Y HN 0.787 nan 8.280 nan 0.000 0.454 377 Q N 1.502 121.461 119.800 0.266 0.000 2.275 377 Q HA 0.614 4.954 4.340 0.000 0.000 0.266 377 Q C -1.984 174.158 176.000 0.237 0.000 1.002 377 Q CA -0.753 55.144 55.803 0.157 0.000 0.761 377 Q CB 2.238 31.022 28.738 0.077 0.000 1.255 377 Q HN 0.790 nan 8.270 nan 0.000 0.446 378 V N 6.564 126.626 119.914 0.246 0.000 2.521 378 V HA 0.057 4.177 4.120 0.000 0.000 0.286 378 V C 1.083 177.251 176.094 0.124 0.000 1.034 378 V CA 0.481 62.899 62.300 0.196 0.000 1.045 378 V CB 0.482 32.418 31.823 0.188 0.000 0.974 378 V HN 0.885 nan 8.190 nan 0.000 0.480 379 L N 3.194 124.482 121.223 0.110 0.000 2.286 379 L HA 0.320 4.660 4.340 0.000 0.000 0.203 379 L C 0.441 177.350 176.870 0.065 0.000 1.068 379 L CA 0.526 55.416 54.840 0.083 0.000 0.811 379 L CB 0.146 42.257 42.059 0.085 0.000 0.989 379 L HN 0.927 nan 8.230 nan 0.000 0.467 380 D N -1.938 118.502 120.400 0.067 0.000 2.654 380 D HA 0.413 5.053 4.640 0.000 0.000 0.231 380 D C -1.175 175.146 176.300 0.036 0.000 1.239 380 D CA -0.523 53.502 54.000 0.041 0.000 0.790 380 D CB 2.196 43.013 40.800 0.029 0.000 1.480 380 D HN -0.277 nan 8.370 nan 0.000 0.442 381 V N 1.663 121.580 119.914 0.005 0.000 2.407 381 V HA 0.422 4.542 4.120 0.000 0.000 0.291 381 V C -0.680 175.352 176.094 -0.104 0.000 1.018 381 V CA -0.700 61.593 62.300 -0.012 0.000 0.842 381 V CB 1.411 33.246 31.823 0.019 0.000 0.996 381 V HN 0.544 nan 8.190 nan 0.000 0.426 382 Q N 4.532 124.216 119.800 -0.193 0.000 2.290 382 Q HA 0.477 4.817 4.340 0.000 0.000 0.259 382 Q C -0.466 175.228 176.000 -0.510 0.000 0.941 382 Q CA -0.619 54.905 55.803 -0.464 0.000 0.912 382 Q CB 2.149 30.416 28.738 -0.785 0.000 1.244 382 Q HN 0.465 nan 8.270 nan 0.000 0.441 383 R N 3.393 123.623 120.500 -0.449 0.000 2.825 383 R HA 0.257 4.597 4.340 0.000 0.000 0.261 383 R C -0.413 175.668 176.300 -0.365 0.000 1.341 383 R CA -0.286 55.621 56.100 -0.322 0.000 1.353 383 R CB -0.443 29.746 30.300 -0.185 0.000 1.191 383 R HN 0.524 nan 8.270 nan 0.000 0.590 384 Y N 1.461 121.555 120.300 -0.344 0.000 2.281 384 Y HA 0.092 4.642 4.550 0.000 0.000 0.337 384 Y C -0.853 174.916 175.900 -0.218 0.000 1.304 384 Y CA -1.891 55.999 58.100 -0.349 0.000 1.465 384 Y CB 0.225 38.278 38.460 -0.678 0.000 1.350 384 Y HN 0.250 nan 8.280 nan 0.000 0.575 385 P HA -0.175 nan 4.420 nan 0.000 0.215 385 P C 0.784 178.113 177.300 0.047 0.000 1.153 385 P CA 1.779 64.898 63.100 0.031 0.000 0.853 385 P CB 0.193 31.917 31.700 0.039 0.000 0.788 386 L N -3.678 117.642 121.223 0.162 0.000 2.640 386 L HA 0.220 4.560 4.340 0.000 0.000 0.230 386 L C 0.162 177.380 176.870 0.580 0.000 1.123 386 L CA -0.373 54.653 54.840 0.310 0.000 0.900 386 L CB -0.160 42.127 42.059 0.380 0.000 1.146 386 L HN 0.097 nan 8.230 nan 0.000 0.484 387 Y N -4.663 115.733 120.300 0.159 0.000 2.732 387 Y HA 0.433 4.983 4.550 0.000 0.000 0.342 387 Y C -0.966 174.959 175.900 0.041 0.000 1.203 387 Y CA -1.284 56.867 58.100 0.086 0.000 1.092 387 Y CB 0.704 39.206 38.460 0.070 0.000 1.345 387 Y HN -0.350 nan 8.280 nan 0.000 0.458 388 T N 2.873 117.399 114.554 -0.048 0.000 2.758 388 T HA 0.307 4.657 4.350 0.000 0.000 0.285 388 T C -1.071 173.660 174.700 0.050 0.000 0.981 388 T CA -0.567 61.458 62.100 -0.125 0.000 0.965 388 T CB 1.201 69.948 68.868 -0.202 0.000 0.927 388 T HN 0.646 nan 8.240 nan 0.000 0.448 389 Q N 3.922 123.741 119.800 0.032 0.000 2.325 389 Q HA 0.524 4.864 4.340 0.000 0.000 0.262 389 Q C -1.139 174.917 176.000 0.094 0.000 0.968 389 Q CA -0.615 55.269 55.803 0.136 0.000 0.877 389 Q CB 0.673 29.549 28.738 0.228 0.000 1.253 389 Q HN 0.646 nan 8.270 nan 0.000 0.448 390 I N 3.975 124.622 120.570 0.129 0.000 2.330 390 I HA 0.219 4.389 4.170 0.000 0.000 0.286 390 I C -0.348 175.840 176.117 0.118 0.000 1.025 390 I CA -0.509 60.861 61.300 0.118 0.000 1.197 390 I CB 1.672 39.749 38.000 0.128 0.000 1.358 390 I HN 0.543 nan 8.210 nan 0.000 0.467 391 T N 6.067 120.690 114.554 0.116 0.000 2.749 391 T HA 0.367 4.717 4.350 0.000 0.000 0.295 391 T C -0.309 174.466 174.700 0.124 0.000 0.936 391 T CA -0.176 62.003 62.100 0.133 0.000 1.060 391 T CB 1.447 70.392 68.868 0.129 0.000 0.904 391 T HN 0.329 nan 8.240 nan 0.000 0.500 392 V N 3.180 123.170 119.914 0.127 0.000 3.007 392 V HA 0.547 4.668 4.120 0.000 0.000 0.311 392 V C -1.479 174.700 176.094 0.141 0.000 1.120 392 V CA -1.023 61.358 62.300 0.135 0.000 0.980 392 V CB 2.409 34.288 31.823 0.094 0.000 1.033 392 V HN 0.801 nan 8.190 nan 0.000 0.429 393 D N 4.436 124.936 120.400 0.165 0.000 2.359 393 D HA 0.326 4.966 4.640 0.000 0.000 0.230 393 D C 0.681 177.097 176.300 0.193 0.000 1.118 393 D CA -0.252 53.843 54.000 0.158 0.000 0.844 393 D CB 1.241 42.121 40.800 0.134 0.000 1.059 393 D HN 0.629 nan 8.370 nan 0.000 0.493 394 I N 1.123 121.803 120.570 0.185 0.000 3.956 394 I HA 0.478 4.648 4.170 0.000 0.000 0.333 394 I C 1.056 177.348 176.117 0.292 0.000 1.302 394 I CA -0.240 61.186 61.300 0.210 0.000 1.122 394 I CB 0.032 38.097 38.000 0.109 0.000 1.013 394 I HN 0.449 nan 8.210 nan 0.000 0.405 395 G N 1.853 110.802 108.800 0.248 0.000 2.632 395 G HA2 -0.129 3.831 3.960 0.000 0.000 0.224 395 G HA3 -0.129 3.831 3.960 0.000 0.000 0.224 395 G C -0.132 174.876 174.900 0.180 0.000 1.341 395 G CA -0.126 45.104 45.100 0.217 0.000 0.880 395 G HN 0.751 nan 8.290 nan 0.000 0.566 396 T N -1.170 113.352 114.554 -0.054 0.000 2.901 396 T HA 0.815 5.165 4.350 0.000 0.000 0.293 396 T C -2.809 171.376 174.700 -0.858 0.000 1.084 396 T CA -0.666 61.136 62.100 -0.496 0.000 1.008 396 T CB 2.542 71.242 68.868 -0.281 0.000 1.170 396 T HN 0.847 nan 8.240 nan 0.000 0.509 397 P HA 0.227 nan 4.420 nan 0.000 0.271 397 P C 0.277 177.318 177.300 -0.431 0.000 1.218 397 P CA -0.191 62.208 63.100 -1.169 0.000 0.780 397 P CB 0.852 31.741 31.700 -1.352 0.000 0.901 398 S N 0.000 115.583 115.700 -0.196 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 398 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517