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 1nwg_1_D DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KCRMIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.856 176.870 -0.023 0.000 1.165 131 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 131 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 132 T N -1.379 113.162 114.554 -0.022 0.000 2.738 132 T HA 0.746 5.095 4.350 -0.002 0.000 0.298 132 T C 0.704 175.388 174.700 -0.028 0.000 0.962 132 T CA -0.135 61.952 62.100 -0.021 0.000 0.972 132 T CB 1.905 70.764 68.868 -0.015 0.000 0.928 132 T HN 0.308 nan 8.240 nan 0.000 0.474 133 A N 2.773 125.573 122.820 -0.034 0.000 2.615 133 A HA 0.293 4.612 4.320 -0.002 0.000 0.230 133 A C 0.918 178.475 177.584 -0.045 0.000 1.062 133 A CA -0.520 51.489 52.037 -0.048 0.000 0.758 133 A CB -0.567 18.402 19.000 -0.050 0.000 0.995 133 A HN 1.060 nan 8.150 nan 0.000 0.511 134 c N 2.583 121.145 118.600 -0.063 0.000 2.520 134 c HA 0.560 5.129 4.570 -0.002 0.000 0.376 134 c C -1.263 172.803 174.090 -0.041 0.000 1.268 134 c CA -0.629 55.672 56.329 -0.048 0.000 2.414 134 c CB 0.050 42.525 42.510 -0.059 0.000 2.521 134 c HN 0.841 nan 8.230 nan 0.000 0.618 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C 0.297 177.604 177.300 0.011 0.000 1.233 135 P CA 0.191 63.292 63.100 0.002 0.000 0.789 135 P CB 0.633 32.342 31.700 0.015 0.000 0.951 136 E N -0.454 119.760 120.200 0.023 0.000 2.208 136 E HA -0.095 4.254 4.350 -0.002 0.000 0.193 136 E C 0.711 177.354 176.600 0.071 0.000 0.988 136 E CA 0.949 57.375 56.400 0.043 0.000 0.828 136 E CB 0.404 30.127 29.700 0.039 0.000 0.763 136 E HN 0.544 nan 8.360 nan 0.000 0.478 137 E N 0.384 120.622 120.200 0.063 0.000 2.288 137 E HA 0.239 4.588 4.350 -0.002 0.000 0.268 137 E C -1.452 175.177 176.600 0.049 0.000 0.885 137 E CA -0.373 56.069 56.400 0.070 0.000 0.767 137 E CB 2.099 31.849 29.700 0.084 0.000 1.220 137 E HN -0.148 nan 8.360 nan 0.000 0.427 138 S N 2.893 118.612 115.700 0.032 0.000 2.480 138 S HA 0.343 4.812 4.470 -0.002 0.000 0.286 138 S C -1.719 172.881 174.600 0.001 0.000 1.180 138 S CA -1.645 56.566 58.200 0.019 0.000 1.075 138 S CB 1.196 64.408 63.200 0.020 0.000 0.996 138 S HN 0.451 nan 8.310 nan 0.000 0.487 139 P HA 0.016 nan 4.420 nan 0.000 0.239 139 P C 0.925 178.224 177.300 -0.002 0.000 1.184 139 P CA 0.497 63.603 63.100 0.010 0.000 0.760 139 P CB 0.082 31.791 31.700 0.015 0.000 0.884 140 L N -1.456 119.759 121.223 -0.013 0.000 2.202 140 L HA 0.046 4.385 4.340 -0.002 0.000 0.205 140 L C 0.867 177.709 176.870 -0.046 0.000 1.083 140 L CA -0.206 54.621 54.840 -0.022 0.000 0.790 140 L CB -0.937 41.112 42.059 -0.017 0.000 0.942 140 L HN -0.128 nan 8.230 nan 0.000 0.452 141 L N 0.715 121.887 121.223 -0.086 0.000 2.747 141 L HA -0.158 4.181 4.340 -0.002 0.000 0.286 141 L C 1.177 177.990 176.870 -0.095 0.000 1.216 141 L CA 0.734 55.473 54.840 -0.168 0.000 0.930 141 L CB 0.072 41.895 42.059 -0.394 0.000 1.216 141 L HN -0.095 nan 8.230 nan 0.000 0.486 142 V N 2.883 122.759 119.914 -0.064 0.000 3.052 142 V HA 0.272 4.391 4.120 -0.002 0.000 0.254 142 V C 1.510 177.639 176.094 0.059 0.000 1.100 142 V CA 1.215 63.514 62.300 -0.003 0.000 1.112 142 V CB -0.675 31.141 31.823 -0.011 0.000 0.738 142 V HN 1.198 nan 8.190 nan 0.000 0.469 143 G N 0.822 109.680 108.800 0.097 0.000 2.503 143 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.235 143 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.235 143 G C -2.580 172.397 174.900 0.128 0.000 1.179 143 G CA -0.231 45.023 45.100 0.256 0.000 0.944 143 G HN 0.309 nan 8.290 nan 0.000 0.580 144 P HA 0.428 nan 4.420 nan 0.000 0.269 144 P C -0.148 177.156 177.300 0.007 0.000 1.209 144 P CA 0.661 63.777 63.100 0.026 0.000 0.776 144 P CB 0.664 32.364 31.700 -0.001 0.000 0.876 145 M N 0.810 120.402 119.600 -0.013 0.000 2.520 145 M HA 0.467 4.946 4.480 -0.002 0.000 0.283 145 M C -1.260 175.011 176.300 -0.048 0.000 1.237 145 M CA -1.482 53.805 55.300 -0.023 0.000 0.885 145 M CB 1.756 34.344 32.600 -0.020 0.000 1.727 145 M HN -0.026 nan 8.290 nan 0.000 0.468 146 L N 3.052 124.251 121.223 -0.039 0.000 2.349 146 L HA 0.579 4.918 4.340 -0.002 0.000 0.275 146 L C -1.278 175.516 176.870 -0.126 0.000 1.115 146 L CA -0.029 54.773 54.840 -0.063 0.000 0.820 146 L CB 0.607 42.649 42.059 -0.027 0.000 1.135 146 L HN 0.591 nan 8.230 nan 0.000 0.445 147 I N 5.032 125.461 120.570 -0.234 0.000 2.466 147 I HA 0.496 4.665 4.170 -0.002 0.000 0.289 147 I C -0.440 175.353 176.117 -0.540 0.000 1.026 147 I CA -0.396 60.594 61.300 -0.517 0.000 1.078 147 I CB 1.426 39.100 38.000 -0.543 0.000 1.249 147 I HN 0.718 nan 8.210 nan 0.000 0.429 148 E N 5.305 125.134 120.200 -0.617 0.000 2.366 148 E HA 0.623 4.971 4.350 -0.002 0.000 0.278 148 E C -1.608 174.558 176.600 -0.725 0.000 0.923 148 E CA -0.346 55.681 56.400 -0.621 0.000 0.761 148 E CB 2.265 31.838 29.700 -0.211 0.000 1.231 148 E HN 0.284 nan 8.360 nan 0.000 0.443 149 F N 1.147 121.074 119.950 -0.037 0.000 3.036 149 F HA 0.292 4.817 4.527 -0.002 0.000 0.274 149 F C 0.654 176.452 175.800 -0.005 0.000 1.474 149 F CA -0.387 57.508 58.000 -0.176 0.000 0.987 149 F CB -0.157 38.456 39.000 -0.644 0.000 1.877 149 F HN 0.688 nan 8.300 nan 0.000 0.421 150 N N 0.449 119.278 118.700 0.215 0.000 2.708 150 N HA -0.208 4.531 4.740 -0.002 0.000 0.251 150 N C -1.223 174.390 175.510 0.171 0.000 1.017 150 N CA 0.545 53.704 53.050 0.182 0.000 0.742 150 N CB -1.758 36.791 38.487 0.104 0.000 0.943 150 N HN 0.413 nan 8.380 nan 0.000 0.539 151 I N -1.241 119.484 120.570 0.258 0.000 2.700 151 I HA 0.278 4.446 4.170 -0.002 0.000 0.272 151 I C -2.159 174.003 176.117 0.074 0.000 1.293 151 I CA -1.898 59.479 61.300 0.128 0.000 0.989 151 I CB 0.816 38.853 38.000 0.062 0.000 1.301 151 I HN -0.030 nan 8.210 nan 0.000 0.525 152 P HA -0.096 nan 4.420 nan 0.000 0.261 152 P C -0.137 177.048 177.300 -0.193 0.000 1.133 152 P CA 0.614 63.682 63.100 -0.053 0.000 0.756 152 P CB 0.568 32.260 31.700 -0.013 0.000 0.726 153 V N 3.480 123.193 119.914 -0.335 0.000 2.713 153 V HA 0.336 4.454 4.120 -0.002 0.000 0.307 153 V C 0.324 176.323 176.094 -0.158 0.000 1.052 153 V CA -0.127 61.968 62.300 -0.341 0.000 0.967 153 V CB 1.971 33.462 31.823 -0.553 0.000 1.019 153 V HN 0.580 nan 8.190 nan 0.000 0.459 154 D N 3.025 123.379 120.400 -0.077 0.000 2.440 154 D HA 0.261 4.900 4.640 -0.002 0.000 0.252 154 D C 0.860 177.167 176.300 0.012 0.000 1.180 154 D CA -0.392 53.593 54.000 -0.025 0.000 0.894 154 D CB 1.527 42.320 40.800 -0.012 0.000 1.111 154 D HN 0.386 nan 8.370 nan 0.000 0.544 155 L N 3.025 124.256 121.223 0.013 0.000 2.103 155 L HA -0.283 4.056 4.340 -0.002 0.000 0.215 155 L C 2.488 179.381 176.870 0.039 0.000 1.080 155 L CA 1.250 56.116 54.840 0.043 0.000 0.764 155 L CB -0.399 41.683 42.059 0.037 0.000 0.890 155 L HN 0.365 nan 8.230 nan 0.000 0.435 156 K N -0.101 120.313 120.400 0.023 0.000 1.974 156 K HA -0.218 4.101 4.320 -0.002 0.000 0.231 156 K C 1.967 178.576 176.600 0.015 0.000 1.035 156 K CA 1.411 57.708 56.287 0.017 0.000 1.044 156 K CB -1.033 31.475 32.500 0.012 0.000 0.738 156 K HN 0.088 nan 8.250 nan 0.000 0.447 157 L N 1.248 122.480 121.223 0.014 0.000 2.011 157 L HA -0.242 4.097 4.340 -0.002 0.000 0.225 157 L C 2.689 179.561 176.870 0.004 0.000 1.084 157 L CA 1.566 56.412 54.840 0.010 0.000 0.791 157 L CB -1.890 40.179 42.059 0.018 0.000 0.898 157 L HN 0.081 nan 8.230 nan 0.000 0.440 158 V N -0.186 119.741 119.914 0.021 0.000 2.353 158 V HA -0.374 3.745 4.120 -0.002 0.000 0.260 158 V C 2.496 178.579 176.094 -0.018 0.000 1.091 158 V CA 2.139 64.442 62.300 0.005 0.000 1.088 158 V CB -0.780 31.081 31.823 0.064 0.000 0.672 158 V HN 0.518 nan 8.190 nan 0.000 0.455 159 E N 0.285 120.482 120.200 -0.005 0.000 2.007 159 E HA -0.256 4.092 4.350 -0.002 0.000 0.194 159 E C 2.331 178.901 176.600 -0.050 0.000 0.999 159 E CA 1.448 57.831 56.400 -0.028 0.000 0.811 159 E CB -0.401 29.295 29.700 -0.007 0.000 0.762 159 E HN 0.750 nan 8.360 nan 0.000 0.450 160 Q N 1.337 121.116 119.800 -0.035 0.000 2.437 160 Q HA -0.176 4.162 4.340 -0.002 0.000 0.210 160 Q C 1.423 177.393 176.000 -0.050 0.000 0.972 160 Q CA 1.243 57.023 55.803 -0.038 0.000 0.903 160 Q CB -0.204 28.519 28.738 -0.025 0.000 0.967 160 Q HN 0.432 nan 8.270 nan 0.000 0.486 161 Q N 0.224 119.990 119.800 -0.058 0.000 2.436 161 Q HA 0.082 4.421 4.340 -0.002 0.000 0.209 161 Q C 0.240 176.183 176.000 -0.094 0.000 0.965 161 Q CA 0.494 56.254 55.803 -0.072 0.000 0.910 161 Q CB 0.265 28.953 28.738 -0.083 0.000 0.980 161 Q HN 0.425 nan 8.270 nan 0.000 0.491 162 N N 0.328 118.965 118.700 -0.105 0.000 2.646 162 N HA 0.106 4.845 4.740 -0.002 0.000 0.303 162 N C -2.213 173.224 175.510 -0.122 0.000 1.921 162 N CA -0.697 52.269 53.050 -0.140 0.000 0.872 162 N CB 1.223 39.592 38.487 -0.196 0.000 1.327 162 N HN 0.116 nan 8.380 nan 0.000 0.492 163 P HA -0.106 nan 4.420 nan 0.000 0.226 163 P C 1.107 178.386 177.300 -0.035 0.000 1.153 163 P CA 0.855 63.923 63.100 -0.053 0.000 0.777 163 P CB 0.550 32.227 31.700 -0.038 0.000 0.794 164 K N 0.107 120.482 120.400 -0.043 0.000 2.504 164 K HA 0.049 4.368 4.320 -0.002 0.000 0.195 164 K C 0.235 176.889 176.600 0.090 0.000 1.036 164 K CA 0.272 56.577 56.287 0.031 0.000 0.984 164 K CB -0.351 32.144 32.500 -0.009 0.000 0.788 164 K HN -0.038 nan 8.250 nan 0.000 0.488 165 V N 2.609 122.510 119.914 -0.022 0.000 2.334 165 V HA 0.149 4.268 4.120 -0.002 0.000 0.267 165 V C 0.032 176.109 176.094 -0.028 0.000 1.040 165 V CA -0.636 61.642 62.300 -0.036 0.000 0.866 165 V CB 1.017 32.723 31.823 -0.195 0.000 1.019 165 V HN 0.183 nan 8.190 nan 0.000 0.468 166 K N 3.345 123.745 120.400 -0.000 0.000 2.132 166 K HA 0.336 4.654 4.320 -0.002 0.000 0.240 166 K C 0.115 176.711 176.600 -0.006 0.000 1.036 166 K CA -0.687 55.596 56.287 -0.007 0.000 0.888 166 K CB 0.417 32.913 32.500 -0.006 0.000 1.071 166 K HN 0.411 nan 8.250 nan 0.000 0.502 167 L N 1.652 122.867 121.223 -0.014 0.000 2.578 167 L HA -0.013 4.325 4.340 -0.002 0.000 0.279 167 L C 0.767 177.628 176.870 -0.016 0.000 1.227 167 L CA 2.022 56.850 54.840 -0.021 0.000 0.900 167 L CB -0.654 41.385 42.059 -0.033 0.000 1.144 167 L HN 0.977 nan 8.230 nan 0.000 0.496 168 G N 2.994 111.781 108.800 -0.022 0.000 2.144 168 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.218 168 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.218 168 G C 0.892 175.820 174.900 0.048 0.000 0.988 168 G CA 0.135 45.216 45.100 -0.032 0.000 0.659 168 G HN 1.986 nan 8.290 nan 0.000 0.522 169 G N -0.783 108.088 108.800 0.119 0.000 2.324 169 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.292 169 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.292 169 G C 0.060 175.129 174.900 0.280 0.000 1.079 169 G CA 0.764 46.037 45.100 0.288 0.000 1.026 169 G HN 0.867 nan 8.290 nan 0.000 0.506 170 R N -0.755 119.818 120.500 0.122 0.000 2.637 170 R HA 0.737 5.075 4.340 -0.002 0.000 0.291 170 R C -1.052 175.210 176.300 -0.063 0.000 0.963 170 R CA -0.956 55.174 56.100 0.050 0.000 0.901 170 R CB 1.995 32.339 30.300 0.073 0.000 1.160 170 R HN 0.501 nan 8.270 nan 0.000 0.457 171 Y N -0.234 119.829 120.300 -0.394 0.000 2.482 171 Y HA 0.421 4.970 4.550 -0.002 0.000 0.334 171 Y C -1.470 174.265 175.900 -0.274 0.000 1.091 171 Y CA -0.321 57.541 58.100 -0.397 0.000 1.027 171 Y CB 2.284 40.388 38.460 -0.592 0.000 1.306 171 Y HN 0.532 nan 8.280 nan 0.000 0.446 172 T N 7.562 121.286 114.554 -1.384 0.000 2.912 172 T HA 0.458 4.807 4.350 -0.002 0.000 0.299 172 T C -3.017 171.001 174.700 -1.136 0.000 1.052 172 T CA -1.559 59.962 62.100 -0.965 0.000 0.996 172 T CB 2.168 70.802 68.868 -0.389 0.000 1.070 172 T HN 0.351 nan 8.240 nan 0.000 0.465 173 P HA 0.178 nan 4.420 nan 0.000 0.271 173 P C 0.686 177.921 177.300 -0.109 0.000 1.216 173 P CA -0.357 62.634 63.100 -0.183 0.000 0.776 173 P CB 0.404 32.084 31.700 -0.032 0.000 0.881 174 M N -0.076 119.525 119.600 0.002 0.000 2.313 174 M HA 0.236 4.715 4.480 -0.002 0.000 0.273 174 M C -0.269 176.038 176.300 0.011 0.000 1.049 174 M CA 0.963 56.262 55.300 -0.002 0.000 1.004 174 M CB -0.336 32.278 32.600 0.023 0.000 1.461 174 M HN 0.017 nan 8.290 nan 0.000 0.514 175 D N 1.763 122.180 120.400 0.028 0.000 2.367 175 D HA 0.203 4.842 4.640 -0.002 0.000 0.207 175 D C 0.580 176.884 176.300 0.007 0.000 1.034 175 D CA 0.621 54.634 54.000 0.022 0.000 0.861 175 D CB 0.875 41.698 40.800 0.038 0.000 0.943 175 D HN 0.642 nan 8.370 nan 0.000 0.515 176 c N -1.651 116.946 118.600 -0.004 0.000 3.197 176 c HA 0.442 5.011 4.570 -0.002 0.000 0.343 176 c C -0.809 173.258 174.090 -0.038 0.000 1.291 176 c CA -1.443 54.874 56.329 -0.019 0.000 1.191 176 c CB 0.322 42.823 42.510 -0.014 0.000 1.444 176 c HN -0.009 nan 8.230 nan 0.000 0.468 177 I N 3.105 123.647 120.570 -0.047 0.000 2.308 177 I HA 0.318 4.486 4.170 -0.002 0.000 0.293 177 I C 0.893 176.956 176.117 -0.090 0.000 1.078 177 I CA 0.708 61.970 61.300 -0.063 0.000 1.292 177 I CB 1.079 39.046 38.000 -0.054 0.000 1.423 177 I HN 0.796 nan 8.210 nan 0.000 0.493 178 S N 8.418 124.053 115.700 -0.108 0.000 2.601 178 S HA 0.384 4.853 4.470 -0.002 0.000 0.271 178 S C -1.182 173.285 174.600 -0.222 0.000 1.305 178 S CA -1.110 56.988 58.200 -0.171 0.000 1.022 178 S CB 1.017 64.145 63.200 -0.120 0.000 0.940 178 S HN 0.524 nan 8.310 nan 0.000 0.525 179 P HA 0.184 nan 4.420 nan 0.000 0.264 179 P C -0.638 176.522 177.300 -0.233 0.000 1.259 179 P CA 0.152 63.058 63.100 -0.323 0.000 0.841 179 P CB 0.078 31.564 31.700 -0.356 0.000 1.232 180 H N 1.360 120.396 119.070 -0.058 0.000 2.788 180 H HA 0.295 4.850 4.556 -0.002 0.000 0.254 180 H C 0.124 175.413 175.328 -0.064 0.000 1.541 180 H CA -0.447 55.567 56.048 -0.057 0.000 1.295 180 H CB -0.124 29.624 29.762 -0.024 0.000 1.592 180 H HN 0.086 nan 8.280 nan 0.000 0.545 181 K N 2.325 122.707 120.400 -0.029 0.000 2.110 181 K HA 0.233 4.552 4.320 -0.002 0.000 0.260 181 K C -0.342 176.274 176.600 0.025 0.000 1.126 181 K CA -0.196 56.009 56.287 -0.137 0.000 1.005 181 K CB 0.475 32.784 32.500 -0.318 0.000 1.336 181 K HN 0.148 nan 8.250 nan 0.000 0.369 182 V N 2.305 122.292 119.914 0.122 0.000 2.384 182 V HA 0.380 4.499 4.120 -0.002 0.000 0.287 182 V C -0.049 175.953 176.094 -0.154 0.000 1.020 182 V CA -0.992 61.295 62.300 -0.022 0.000 0.850 182 V CB 1.464 33.305 31.823 0.030 0.000 0.987 182 V HN 0.671 nan 8.190 nan 0.000 0.436 183 A N 6.178 128.552 122.820 -0.743 0.000 2.253 183 A HA 0.783 5.102 4.320 -0.002 0.000 0.316 183 A C -0.647 176.707 177.584 -0.383 0.000 1.327 183 A CA -0.366 51.132 52.037 -0.899 0.000 0.917 183 A CB 0.069 18.082 19.000 -1.644 0.000 1.162 183 A HN 0.684 nan 8.150 nan 0.000 0.535 184 I N 3.808 124.323 120.570 -0.092 0.000 2.301 184 I HA 0.222 4.391 4.170 -0.002 0.000 0.292 184 I C -0.025 176.084 176.117 -0.013 0.000 1.046 184 I CA 0.158 61.455 61.300 -0.005 0.000 1.282 184 I CB 0.691 38.808 38.000 0.196 0.000 1.409 184 I HN 0.486 nan 8.210 nan 0.000 0.484 185 I N 7.459 127.975 120.570 -0.091 0.000 2.331 185 I HA 0.379 4.548 4.170 -0.002 0.000 0.292 185 I C -0.244 175.886 176.117 0.021 0.000 0.998 185 I CA -0.347 60.953 61.300 -0.001 0.000 1.267 185 I CB 0.756 38.780 38.000 0.040 0.000 1.386 185 I HN 0.347 nan 8.210 nan 0.000 0.476 186 I N 8.403 128.958 120.570 -0.025 0.000 2.439 186 I HA 0.322 4.491 4.170 -0.002 0.000 0.283 186 I C -2.332 173.829 176.117 0.074 0.000 1.023 186 I CA -2.045 59.216 61.300 -0.066 0.000 1.100 186 I CB 1.914 39.712 38.000 -0.336 0.000 1.238 186 I HN 0.286 nan 8.210 nan 0.000 0.445 187 P HA 0.233 nan 4.420 nan 0.000 0.275 187 P C -1.101 176.478 177.300 0.465 0.000 1.227 187 P CA 0.068 63.332 63.100 0.273 0.000 0.781 187 P CB 1.190 33.025 31.700 0.225 0.000 0.906 188 F N 2.155 122.287 119.950 0.303 0.000 2.678 188 F HA 0.608 5.134 4.527 -0.002 0.000 0.308 188 F C -1.254 174.656 175.800 0.184 0.000 1.118 188 F CA -0.828 57.274 58.000 0.170 0.000 0.959 188 F CB 2.140 41.163 39.000 0.039 0.000 1.305 188 F HN 0.359 nan 8.300 nan 0.000 0.443 189 R N 4.708 124.597 120.500 -1.019 0.000 3.072 189 R HA 0.208 4.547 4.340 -0.002 0.000 0.293 189 R C -1.195 174.557 176.300 -0.914 0.000 1.210 189 R CA -0.319 55.313 56.100 -0.780 0.000 1.121 189 R CB 0.433 30.602 30.300 -0.218 0.000 1.286 189 R HN 0.867 nan 8.270 nan 0.000 0.393 190 N N 3.158 121.334 118.700 -0.873 0.000 2.708 190 N HA -0.156 4.583 4.740 -0.002 0.000 0.255 190 N C -1.144 174.059 175.510 -0.512 0.000 1.046 190 N CA 0.681 53.445 53.050 -0.477 0.000 0.715 190 N CB 0.012 38.332 38.487 -0.278 0.000 0.895 190 N HN 0.709 nan 8.380 nan 0.000 0.545 191 R N 0.833 120.996 120.500 -0.562 0.000 2.635 191 R HA 0.100 4.439 4.340 -0.002 0.000 0.393 191 R C 1.124 177.558 176.300 0.222 0.000 1.070 191 R CA -0.411 55.514 56.100 -0.291 0.000 1.118 191 R CB 0.217 30.296 30.300 -0.368 0.000 1.341 191 R HN 0.319 nan 8.270 nan 0.000 0.628 192 Q N 1.319 121.271 119.800 0.253 0.000 2.077 192 Q HA -0.160 4.179 4.340 -0.002 0.000 0.206 192 Q C 1.355 177.444 176.000 0.147 0.000 0.989 192 Q CA 1.921 57.864 55.803 0.234 0.000 0.853 192 Q CB 0.295 29.126 28.738 0.154 0.000 0.907 192 Q HN 0.188 nan 8.270 nan 0.000 0.418 193 E N -0.462 119.813 120.200 0.125 0.000 2.070 193 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 193 E C 2.026 178.877 176.600 0.419 0.000 1.004 193 E CA 1.625 58.151 56.400 0.210 0.000 0.805 193 E CB -0.482 29.346 29.700 0.213 0.000 0.744 193 E HN 0.569 nan 8.360 nan 0.000 0.451 194 H N 0.600 119.800 119.070 0.216 0.000 2.353 194 H HA -0.033 4.522 4.556 -0.002 0.000 0.300 194 H C 2.235 177.721 175.328 0.264 0.000 1.090 194 H CA 0.713 56.900 56.048 0.232 0.000 1.327 194 H CB -0.705 29.115 29.762 0.097 0.000 1.383 194 H HN 0.088 nan 8.280 nan 0.000 0.508 195 L N 0.590 121.985 121.223 0.287 0.000 2.079 195 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 195 L C 2.064 179.013 176.870 0.132 0.000 1.081 195 L CA 1.544 56.425 54.840 0.069 0.000 0.752 195 L CB -0.180 41.717 42.059 -0.270 0.000 0.896 195 L HN 0.278 nan 8.230 nan 0.000 0.433 196 K N -0.742 119.732 120.400 0.122 0.000 1.987 196 K HA -0.250 4.068 4.320 -0.002 0.000 0.216 196 K C 1.948 178.644 176.600 0.160 0.000 1.051 196 K CA 2.234 58.556 56.287 0.059 0.000 0.942 196 K CB -0.598 31.838 32.500 -0.106 0.000 0.722 196 K HN 0.233 nan 8.250 nan 0.000 0.444 197 Y N -0.592 119.852 120.300 0.239 0.000 2.151 197 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 197 Y C 2.363 178.520 175.900 0.428 0.000 1.166 197 Y CA 1.446 59.746 58.100 0.334 0.000 1.163 197 Y CB -0.599 38.131 38.460 0.450 0.000 0.974 197 Y HN 0.308 nan 8.280 nan 0.000 0.511 198 W N 0.625 122.138 121.300 0.355 0.000 2.338 198 W HA -0.239 4.420 4.660 -0.002 0.000 0.304 198 W C 1.807 178.402 176.519 0.127 0.000 1.212 198 W CA 1.835 59.319 57.345 0.231 0.000 1.264 198 W CB -0.335 29.189 29.460 0.106 0.000 1.142 198 W HN 0.006 nan 8.180 nan 0.000 0.512 199 L N -1.180 120.306 121.223 0.437 0.000 2.072 199 L HA -0.223 4.116 4.340 -0.002 0.000 0.205 199 L C 2.364 179.320 176.870 0.143 0.000 1.079 199 L CA 1.461 56.465 54.840 0.273 0.000 0.752 199 L CB -1.373 40.871 42.059 0.308 0.000 0.906 199 L HN 0.039 nan 8.230 nan 0.000 0.436 200 Y N -0.327 119.975 120.300 0.003 0.000 2.193 200 Y HA -0.335 4.214 4.550 -0.002 0.000 0.285 200 Y C 2.071 177.790 175.900 -0.302 0.000 1.166 200 Y CA 1.814 59.805 58.100 -0.181 0.000 1.181 200 Y CB -0.160 38.096 38.460 -0.340 0.000 0.976 200 Y HN 0.085 nan 8.280 nan 0.000 0.520 201 Y N -2.347 117.963 120.300 0.016 0.000 2.464 201 Y HA -0.043 4.505 4.550 -0.002 0.000 0.288 201 Y C 2.153 177.847 175.900 -0.343 0.000 1.133 201 Y CA -0.052 57.961 58.100 -0.146 0.000 1.223 201 Y CB -0.150 38.299 38.460 -0.017 0.000 1.187 201 Y HN -0.039 nan 8.280 nan 0.000 0.539 202 L N -0.059 120.909 121.223 -0.425 0.000 2.083 202 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 202 L C 2.207 178.757 176.870 -0.533 0.000 1.083 202 L CA 1.857 56.236 54.840 -0.768 0.000 0.752 202 L CB -1.336 39.687 42.059 -1.727 0.000 0.899 202 L HN 0.408 nan 8.230 nan 0.000 0.433 203 H N -0.061 118.853 119.070 -0.259 0.000 2.267 203 H HA -0.103 4.452 4.556 -0.002 0.000 0.297 203 H C -0.170 175.085 175.328 -0.120 0.000 1.080 203 H CA 1.647 57.646 56.048 -0.081 0.000 1.278 203 H CB -1.638 28.136 29.762 0.021 0.000 1.365 203 H HN 0.200 nan 8.280 nan 0.000 0.489 204 P HA -0.165 nan 4.420 nan 0.000 0.215 204 P C 1.824 179.057 177.300 -0.112 0.000 1.163 204 P CA 1.497 64.538 63.100 -0.099 0.000 0.894 204 P CB -0.204 31.412 31.700 -0.141 0.000 0.791 205 I N -1.634 118.842 120.570 -0.157 0.000 2.113 205 I HA -0.238 3.931 4.170 -0.002 0.000 0.238 205 I C 2.359 178.363 176.117 -0.190 0.000 1.070 205 I CA 1.439 62.627 61.300 -0.185 0.000 1.332 205 I CB -1.119 36.721 38.000 -0.266 0.000 1.044 205 I HN -0.133 nan 8.210 nan 0.000 0.402 206 L N 0.234 121.285 121.223 -0.286 0.000 2.137 206 L HA -0.298 4.041 4.340 -0.002 0.000 0.213 206 L C 2.721 179.630 176.870 0.065 0.000 1.085 206 L CA 1.583 56.252 54.840 -0.284 0.000 0.760 206 L CB -0.655 40.986 42.059 -0.697 0.000 0.893 206 L HN 0.393 nan 8.230 nan 0.000 0.434 207 Q N -0.631 119.231 119.800 0.102 0.000 2.062 207 Q HA -0.135 4.204 4.340 -0.002 0.000 0.196 207 Q C 2.399 178.422 176.000 0.039 0.000 0.967 207 Q CA 1.024 56.861 55.803 0.056 0.000 0.832 207 Q CB -0.016 28.542 28.738 -0.301 0.000 0.899 207 Q HN 0.461 nan 8.270 nan 0.000 0.442 208 R N 0.887 121.371 120.500 -0.026 0.000 2.096 208 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 208 R C 1.824 178.136 176.300 0.019 0.000 1.139 208 R CA 1.444 57.532 56.100 -0.020 0.000 0.952 208 R CB -0.294 29.973 30.300 -0.055 0.000 0.854 208 R HN 0.319 nan 8.270 nan 0.000 0.436 209 Q N 1.243 121.052 119.800 0.016 0.000 2.576 209 Q HA -0.105 4.234 4.340 -0.002 0.000 0.219 209 Q C -0.412 175.674 176.000 0.143 0.000 0.976 209 Q CA 0.282 56.114 55.803 0.049 0.000 0.977 209 Q CB -0.135 28.610 28.738 0.011 0.000 0.988 209 Q HN 0.268 nan 8.270 nan 0.000 0.555 210 Q N 0.062 119.963 119.800 0.168 0.000 2.406 210 Q HA -0.223 4.115 4.340 -0.002 0.000 0.339 210 Q C -0.933 175.225 176.000 0.264 0.000 1.337 210 Q CA 0.465 56.399 55.803 0.219 0.000 0.985 210 Q CB -1.628 27.189 28.738 0.133 0.000 1.216 210 Q HN 0.471 nan 8.270 nan 0.000 0.415 211 L N 0.162 121.606 121.223 0.368 0.000 2.325 211 L HA 0.357 4.696 4.340 -0.002 0.000 0.278 211 L C 0.447 177.513 176.870 0.326 0.000 1.023 211 L CA -0.870 54.190 54.840 0.366 0.000 0.811 211 L CB 1.214 43.500 42.059 0.378 0.000 1.249 211 L HN -0.006 nan 8.230 nan 0.000 0.431 212 D N 2.571 123.055 120.400 0.140 0.000 2.517 212 D HA 0.163 4.802 4.640 -0.002 0.000 0.220 212 D C -0.564 175.800 176.300 0.106 0.000 1.158 212 D CA -0.099 53.881 54.000 -0.033 0.000 0.992 212 D CB -0.112 40.609 40.800 -0.132 0.000 1.058 212 D HN 0.284 nan 8.370 nan 0.000 0.516 213 Y N 0.497 120.884 120.300 0.145 0.000 2.699 213 Y HA 0.876 5.425 4.550 -0.002 0.000 0.326 213 Y C 0.078 176.191 175.900 0.355 0.000 1.141 213 Y CA -1.426 56.823 58.100 0.249 0.000 1.246 213 Y CB 1.101 39.702 38.460 0.235 0.000 1.426 213 Y HN 0.124 nan 8.280 nan 0.000 0.559 214 G N 1.156 110.414 108.800 0.763 0.000 2.761 214 G HA2 0.509 4.468 3.960 -0.002 0.000 0.296 214 G HA3 0.509 4.468 3.960 -0.002 0.000 0.296 214 G C -2.133 173.219 174.900 0.753 0.000 1.416 214 G CA -0.831 44.707 45.100 0.730 0.000 1.105 214 G HN 0.503 nan 8.290 nan 0.000 0.565 215 I N 2.057 122.990 120.570 0.605 0.000 2.325 215 I HA 0.362 4.531 4.170 -0.002 0.000 0.291 215 I C -0.869 175.413 176.117 0.274 0.000 1.019 215 I CA -1.503 60.071 61.300 0.456 0.000 1.302 215 I CB 0.362 38.617 38.000 0.425 0.000 1.401 215 I HN 0.315 nan 8.210 nan 0.000 0.485 216 Y N 5.132 125.473 120.300 0.068 0.000 2.331 216 Y HA 0.449 4.998 4.550 -0.002 0.000 0.334 216 Y C 0.103 175.991 175.900 -0.020 0.000 0.960 216 Y CA -1.064 57.070 58.100 0.057 0.000 1.130 216 Y CB 1.883 40.367 38.460 0.039 0.000 1.164 216 Y HN 0.190 nan 8.280 nan 0.000 0.458 217 V N 5.883 125.856 119.914 0.098 0.000 2.294 217 V HA 0.274 4.393 4.120 -0.002 0.000 0.272 217 V C -0.299 175.855 176.094 0.100 0.000 1.027 217 V CA -0.707 61.587 62.300 -0.010 0.000 0.823 217 V CB 0.501 32.192 31.823 -0.221 0.000 1.030 217 V HN 0.469 nan 8.190 nan 0.000 0.457 218 I N 4.184 124.834 120.570 0.134 0.000 2.329 218 I HA 0.222 4.390 4.170 -0.002 0.000 0.295 218 I C 0.452 176.700 176.117 0.218 0.000 1.109 218 I CA -0.209 61.180 61.300 0.148 0.000 1.297 218 I CB -0.013 38.043 38.000 0.094 0.000 1.433 218 I HN 0.545 nan 8.210 nan 0.000 0.509 219 N N 6.007 124.857 118.700 0.249 0.000 2.420 219 N HA 0.052 4.791 4.740 -0.002 0.000 0.249 219 N C -0.136 175.512 175.510 0.230 0.000 1.033 219 N CA -0.226 53.026 53.050 0.337 0.000 0.944 219 N CB 0.719 39.438 38.487 0.388 0.000 1.113 219 N HN 0.522 nan 8.380 nan 0.000 0.502 220 Q N 2.982 122.915 119.800 0.221 0.000 2.286 220 Q HA 0.345 4.684 4.340 -0.002 0.000 0.265 220 Q C -0.534 175.565 176.000 0.164 0.000 1.080 220 Q CA -0.556 55.346 55.803 0.165 0.000 0.906 220 Q CB 0.444 29.277 28.738 0.157 0.000 1.227 220 Q HN 0.729 nan 8.270 nan 0.000 0.409 221 A N 3.481 126.390 122.820 0.148 0.000 2.287 221 A HA 0.782 5.101 4.320 -0.002 0.000 0.273 221 A C 0.518 178.179 177.584 0.128 0.000 1.091 221 A CA 0.499 52.615 52.037 0.132 0.000 0.817 221 A CB 0.357 19.432 19.000 0.124 0.000 1.069 221 A HN 1.135 nan 8.150 nan 0.000 0.492 222 G N -0.200 108.663 108.800 0.105 0.000 2.660 222 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.247 222 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.247 222 G C -0.281 174.676 174.900 0.095 0.000 1.328 222 G CA 0.059 45.218 45.100 0.098 0.000 0.884 222 G HN 0.761 nan 8.290 nan 0.000 0.531 223 E N 0.096 120.348 120.200 0.087 0.000 2.789 223 E HA 0.343 4.692 4.350 -0.002 0.000 0.208 223 E C 0.456 177.114 176.600 0.097 0.000 0.988 223 E CA 0.107 56.555 56.400 0.079 0.000 1.092 223 E CB 0.759 30.490 29.700 0.052 0.000 1.066 223 E HN 0.400 nan 8.360 nan 0.000 0.465 224 S N 0.924 116.708 115.700 0.140 0.000 2.652 224 S HA 0.355 4.823 4.470 -0.002 0.000 0.270 224 S C 0.572 175.325 174.600 0.256 0.000 1.243 224 S CA -0.637 57.663 58.200 0.166 0.000 0.999 224 S CB 0.838 64.156 63.200 0.195 0.000 0.973 224 S HN 0.168 nan 8.310 nan 0.000 0.544 225 M N 2.191 121.961 119.600 0.285 0.000 2.251 225 M HA 0.128 4.607 4.480 -0.002 0.000 0.343 225 M C -0.102 176.460 176.300 0.437 0.000 1.245 225 M CA -0.187 55.316 55.300 0.338 0.000 1.061 225 M CB -0.848 31.948 32.600 0.327 0.000 1.723 225 M HN 0.584 nan 8.290 nan 0.000 0.449 226 F N 4.306 124.359 119.950 0.172 0.000 2.623 226 F HA -0.081 4.444 4.527 -0.002 0.000 0.383 226 F C 0.894 176.709 175.800 0.024 0.000 1.077 226 F CA 0.688 58.744 58.000 0.092 0.000 1.268 226 F CB 0.065 39.103 39.000 0.065 0.000 1.053 226 F HN 0.528 nan 8.300 nan 0.000 0.571 227 N N 6.091 124.385 118.700 -0.677 0.000 2.904 227 N HA 0.112 4.851 4.740 -0.002 0.000 0.257 227 N C 1.178 176.177 175.510 -0.852 0.000 1.363 227 N CA -0.271 52.325 53.050 -0.756 0.000 0.856 227 N CB 0.177 37.994 38.487 -1.116 0.000 1.166 227 N HN 0.878 nan 8.380 nan 0.000 0.499 228 R N 1.929 121.963 120.500 -0.777 0.000 2.112 228 R HA -0.205 4.134 4.340 -0.002 0.000 0.242 228 R C 1.592 177.686 176.300 -0.344 0.000 1.137 228 R CA 2.361 58.147 56.100 -0.523 0.000 0.944 228 R CB -0.155 30.052 30.300 -0.154 0.000 0.857 228 R HN 0.411 nan 8.270 nan 0.000 0.435 229 A N 0.983 123.608 122.820 -0.326 0.000 1.877 229 A HA -0.217 4.101 4.320 -0.002 0.000 0.216 229 A C 2.160 179.659 177.584 -0.143 0.000 1.186 229 A CA 1.793 53.683 52.037 -0.244 0.000 0.620 229 A CB -0.596 18.234 19.000 -0.283 0.000 0.822 229 A HN 0.487 nan 8.150 nan 0.000 0.443 230 K N -0.322 119.925 120.400 -0.256 0.000 2.097 230 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 230 K C 1.755 178.243 176.600 -0.188 0.000 1.049 230 K CA 1.381 57.534 56.287 -0.223 0.000 0.933 230 K CB -0.316 31.973 32.500 -0.353 0.000 0.717 230 K HN 0.500 nan 8.250 nan 0.000 0.442 231 L N 0.844 121.928 121.223 -0.232 0.000 2.275 231 L HA -0.134 4.205 4.340 -0.002 0.000 0.215 231 L C 2.122 178.973 176.870 -0.032 0.000 1.119 231 L CA 0.596 55.342 54.840 -0.157 0.000 0.790 231 L CB -0.255 41.697 42.059 -0.179 0.000 0.919 231 L HN 0.206 nan 8.230 nan 0.000 0.443 232 L N -0.695 120.549 121.223 0.034 0.000 2.131 232 L HA -0.109 4.230 4.340 -0.002 0.000 0.206 232 L C 2.215 179.208 176.870 0.204 0.000 1.087 232 L CA 0.667 55.638 54.840 0.217 0.000 0.767 232 L CB -0.554 41.650 42.059 0.242 0.000 0.917 232 L HN 0.303 nan 8.230 nan 0.000 0.441 233 N N -0.031 118.734 118.700 0.108 0.000 2.166 233 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 233 N C 1.878 177.414 175.510 0.042 0.000 1.019 233 N CA 0.993 54.099 53.050 0.094 0.000 0.856 233 N CB -0.223 38.284 38.487 0.033 0.000 0.993 233 N HN 0.065 nan 8.380 nan 0.000 0.426 234 V N 0.488 120.337 119.914 -0.108 0.000 2.307 234 V HA -0.106 4.013 4.120 -0.002 0.000 0.245 234 V C 2.367 178.391 176.094 -0.118 0.000 1.045 234 V CA 1.942 64.055 62.300 -0.312 0.000 1.024 234 V CB -1.115 30.400 31.823 -0.514 0.000 0.651 234 V HN 0.325 nan 8.190 nan 0.000 0.449 235 G N -0.657 108.134 108.800 -0.015 0.000 2.440 235 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.218 235 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.218 235 G C 1.533 176.392 174.900 -0.068 0.000 1.154 235 G CA 1.164 46.278 45.100 0.023 0.000 0.767 235 G HN 0.473 nan 8.290 nan 0.000 0.552 236 F N 1.592 121.384 119.950 -0.262 0.000 2.025 236 F HA -0.081 4.445 4.527 -0.002 0.000 0.297 236 F C 2.704 178.296 175.800 -0.347 0.000 1.132 236 F CA 2.263 59.921 58.000 -0.569 0.000 1.191 236 F CB -0.300 38.186 39.000 -0.856 0.000 0.963 236 F HN 0.051 nan 8.300 nan 0.000 0.481 237 K N -0.275 119.977 120.400 -0.245 0.000 2.097 237 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 237 K C 2.038 178.582 176.600 -0.093 0.000 1.049 237 K CA 1.422 57.577 56.287 -0.220 0.000 0.933 237 K CB -0.186 32.369 32.500 0.092 0.000 0.717 237 K HN 0.296 nan 8.250 nan 0.000 0.442 238 E N 0.512 120.713 120.200 0.002 0.000 2.047 238 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 238 E C 2.031 178.700 176.600 0.115 0.000 0.987 238 E CA 1.069 57.534 56.400 0.109 0.000 0.799 238 E CB -0.213 29.593 29.700 0.178 0.000 0.752 238 E HN 0.272 nan 8.360 nan 0.000 0.449 239 A N 0.944 123.740 122.820 -0.040 0.000 2.024 239 A HA -0.145 4.173 4.320 -0.002 0.000 0.220 239 A C 2.031 179.688 177.584 0.123 0.000 1.164 239 A CA 0.865 52.790 52.037 -0.187 0.000 0.643 239 A CB -0.385 18.061 19.000 -0.922 0.000 0.806 239 A HN 0.155 nan 8.150 nan 0.000 0.451 240 L N -0.848 120.376 121.223 0.001 0.000 2.610 240 L HA 0.068 4.407 4.340 -0.002 0.000 0.232 240 L C 1.589 178.503 176.870 0.072 0.000 1.149 240 L CA 1.311 56.174 54.840 0.039 0.000 0.872 240 L CB -0.339 41.606 42.059 -0.190 0.000 0.992 240 L HN 0.299 nan 8.230 nan 0.000 0.447 241 K N -1.529 118.938 120.400 0.111 0.000 2.358 241 K HA 0.102 4.420 4.320 -0.002 0.000 0.197 241 K C 0.528 177.203 176.600 0.125 0.000 1.025 241 K CA 0.099 56.447 56.287 0.101 0.000 1.104 241 K CB 0.576 33.138 32.500 0.102 0.000 0.855 241 K HN 0.113 nan 8.250 nan 0.000 0.531 242 D N -1.090 119.431 120.400 0.201 0.000 2.470 242 D HA 0.081 4.720 4.640 -0.002 0.000 0.238 242 D C -0.655 175.719 176.300 0.124 0.000 1.054 242 D CA 0.620 54.741 54.000 0.203 0.000 0.896 242 D CB 0.574 41.613 40.800 0.398 0.000 1.118 242 D HN -0.057 nan 8.370 nan 0.000 0.497 243 Y N 0.206 120.476 120.300 -0.050 0.000 2.725 243 Y HA 0.189 4.738 4.550 -0.002 0.000 0.333 243 Y C -1.303 174.451 175.900 -0.243 0.000 1.242 243 Y CA -1.498 56.424 58.100 -0.296 0.000 1.059 243 Y CB 1.315 39.308 38.460 -0.779 0.000 1.306 243 Y HN -0.207 nan 8.280 nan 0.000 0.454 244 D N 0.788 121.366 120.400 0.297 0.000 3.058 244 D HA 0.115 4.754 4.640 -0.002 0.000 0.272 244 D C -0.639 175.656 176.300 -0.009 0.000 1.350 244 D CA -0.188 53.882 54.000 0.117 0.000 0.863 244 D CB -0.925 39.940 40.800 0.108 0.000 1.064 244 D HN 0.290 nan 8.370 nan 0.000 0.488 245 Y N 1.471 121.685 120.300 -0.143 0.000 2.812 245 Y HA -0.080 4.469 4.550 -0.002 0.000 0.348 245 Y C 1.791 177.498 175.900 -0.322 0.000 1.274 245 Y CA 0.448 58.323 58.100 -0.375 0.000 1.489 245 Y CB 0.231 38.343 38.460 -0.580 0.000 1.348 245 Y HN 0.172 nan 8.280 nan 0.000 0.646 246 N N -1.148 117.444 118.700 -0.180 0.000 2.257 246 N HA 0.141 4.880 4.740 -0.002 0.000 0.200 246 N C -0.737 174.634 175.510 -0.231 0.000 1.163 246 N CA -0.047 52.937 53.050 -0.110 0.000 0.891 246 N CB 0.471 38.940 38.487 -0.031 0.000 1.067 246 N HN 0.416 nan 8.380 nan 0.000 0.497 247 c N 0.600 118.905 118.600 -0.493 0.000 2.547 247 c HA 0.739 5.308 4.570 -0.002 0.000 0.313 247 c C -1.794 171.764 174.090 -0.886 0.000 1.191 247 c CA -1.048 55.000 56.329 -0.469 0.000 1.474 247 c CB -0.310 42.099 42.510 -0.168 0.000 2.081 247 c HN 0.278 nan 8.230 nan 0.000 0.476 248 F N 4.402 124.251 119.950 -0.169 0.000 2.507 248 F HA 0.621 5.147 4.527 -0.002 0.000 0.325 248 F C 0.069 175.537 175.800 -0.553 0.000 1.116 248 F CA -0.816 56.906 58.000 -0.464 0.000 0.930 248 F CB 1.671 40.281 39.000 -0.649 0.000 1.146 248 F HN 0.250 nan 8.300 nan 0.000 0.447 249 V N 3.767 123.440 119.914 -0.402 0.000 2.398 249 V HA 0.382 4.501 4.120 -0.002 0.000 0.286 249 V C -0.753 175.099 176.094 -0.403 0.000 1.026 249 V CA -0.834 61.298 62.300 -0.280 0.000 0.868 249 V CB 1.359 33.151 31.823 -0.050 0.000 0.982 249 V HN 0.512 nan 8.190 nan 0.000 0.443 250 F N 3.386 123.367 119.950 0.051 0.000 2.361 250 F HA 0.581 5.107 4.527 -0.002 0.000 0.364 250 F C 0.483 176.279 175.800 -0.007 0.000 1.117 250 F CA -0.191 57.838 58.000 0.047 0.000 1.071 250 F CB 1.779 40.835 39.000 0.094 0.000 1.188 250 F HN 0.430 nan 8.300 nan 0.000 0.464 251 S N 2.745 118.544 115.700 0.166 0.000 2.557 251 S HA 0.384 4.853 4.470 -0.002 0.000 0.291 251 S C -0.905 173.758 174.600 0.106 0.000 1.116 251 S CA -1.024 57.263 58.200 0.145 0.000 0.992 251 S CB 0.782 64.158 63.200 0.295 0.000 1.028 251 S HN 0.450 nan 8.310 nan 0.000 0.484 252 D N 2.884 123.363 120.400 0.132 0.000 2.423 252 D HA 0.006 4.644 4.640 -0.002 0.000 0.238 252 D C 1.234 177.610 176.300 0.126 0.000 1.142 252 D CA -0.015 54.068 54.000 0.137 0.000 0.884 252 D CB 1.375 42.273 40.800 0.164 0.000 1.199 252 D HN 0.354 nan 8.370 nan 0.000 0.438 253 V N 1.504 121.470 119.914 0.086 0.000 3.444 253 V HA -0.164 3.955 4.120 -0.002 0.000 0.271 253 V C 0.423 176.640 176.094 0.204 0.000 1.188 253 V CA 1.229 63.569 62.300 0.067 0.000 1.168 253 V CB -0.541 31.352 31.823 0.115 0.000 0.810 253 V HN 0.470 nan 8.190 nan 0.000 0.500 254 D N -1.015 119.479 120.400 0.156 0.000 2.501 254 D HA 0.181 4.819 4.640 -0.002 0.000 0.224 254 D C 0.053 176.369 176.300 0.026 0.000 1.202 254 D CA -0.068 53.927 54.000 -0.008 0.000 0.829 254 D CB -0.121 40.637 40.800 -0.071 0.000 1.023 254 D HN 0.391 nan 8.370 nan 0.000 0.499 255 L N 1.340 122.681 121.223 0.196 0.000 2.316 255 L HA 0.425 4.764 4.340 -0.002 0.000 0.280 255 L C -0.759 176.247 176.870 0.227 0.000 1.006 255 L CA -0.950 53.999 54.840 0.182 0.000 0.836 255 L CB 1.695 43.860 42.059 0.177 0.000 1.221 255 L HN -0.063 nan 8.230 nan 0.000 0.418 256 I N 5.358 126.024 120.570 0.160 0.000 2.312 256 I HA 0.345 4.513 4.170 -0.002 0.000 0.290 256 I C -1.854 174.284 176.117 0.035 0.000 1.008 256 I CA -2.500 58.843 61.300 0.071 0.000 1.226 256 I CB 1.020 39.059 38.000 0.066 0.000 1.371 256 I HN 0.274 nan 8.210 nan 0.000 0.468 257 P HA 0.147 nan 4.420 nan 0.000 0.271 257 P C 0.063 177.363 177.300 -0.000 0.000 1.238 257 P CA -0.063 63.083 63.100 0.077 0.000 0.794 257 P CB 1.205 33.004 31.700 0.164 0.000 0.959 258 M N -1.308 118.312 119.600 0.033 0.000 2.279 258 M HA 0.171 4.650 4.480 -0.002 0.000 0.299 258 M C 0.527 176.837 176.300 0.016 0.000 0.970 258 M CA 0.291 55.595 55.300 0.006 0.000 1.065 258 M CB 0.404 33.028 32.600 0.040 0.000 1.669 258 M HN 0.298 nan 8.290 nan 0.000 0.582 259 N N 1.274 120.003 118.700 0.049 0.000 2.533 259 N HA 0.065 4.804 4.740 -0.002 0.000 0.289 259 N C -0.911 174.652 175.510 0.088 0.000 1.103 259 N CA -0.040 53.059 53.050 0.081 0.000 0.877 259 N CB 1.343 39.896 38.487 0.110 0.000 1.419 259 N HN 0.085 nan 8.380 nan 0.000 0.517 260 D N 1.653 122.072 120.400 0.032 0.000 2.407 260 D HA -0.108 4.531 4.640 -0.002 0.000 0.234 260 D C 0.626 176.897 176.300 -0.049 0.000 1.029 260 D CA 0.768 54.750 54.000 -0.030 0.000 0.937 260 D CB -0.210 40.535 40.800 -0.092 0.000 0.882 260 D HN 0.577 nan 8.370 nan 0.000 0.531 261 H N -0.545 118.556 119.070 0.050 0.000 2.551 261 H HA 0.112 4.667 4.556 -0.002 0.000 0.266 261 H C 0.516 175.903 175.328 0.098 0.000 0.964 261 H CA 0.258 56.346 56.048 0.068 0.000 1.180 261 H CB 0.086 29.880 29.762 0.054 0.000 1.408 261 H HN -0.027 nan 8.280 nan 0.000 0.563 262 N N 1.614 120.430 118.700 0.193 0.000 3.254 262 N HA -0.049 4.690 4.740 -0.002 0.000 0.308 262 N C -0.790 174.867 175.510 0.244 0.000 1.281 262 N CA -0.035 53.123 53.050 0.179 0.000 1.212 262 N CB -0.580 37.997 38.487 0.151 0.000 1.478 262 N HN 0.109 nan 8.380 nan 0.000 0.548 263 T N 2.223 116.920 114.554 0.239 0.000 2.656 263 T HA -0.166 4.183 4.350 -0.002 0.000 0.263 263 T C 0.270 175.152 174.700 0.303 0.000 1.017 263 T CA 0.325 62.569 62.100 0.240 0.000 1.216 263 T CB -0.324 68.654 68.868 0.184 0.000 0.989 263 T HN 0.171 nan 8.240 nan 0.000 0.507 264 Y N 5.118 125.424 120.300 0.011 0.000 2.518 264 Y HA 0.212 4.761 4.550 -0.002 0.000 0.337 264 Y C 1.335 177.220 175.900 -0.024 0.000 1.261 264 Y CA -0.618 57.483 58.100 0.002 0.000 1.856 264 Y CB -0.672 37.763 38.460 -0.042 0.000 1.798 264 Y HN 0.614 nan 8.280 nan 0.000 0.440 265 R N -0.762 119.810 120.500 0.120 0.000 2.766 265 R HA 0.751 5.090 4.340 -0.002 0.000 0.270 265 R C -1.408 174.955 176.300 0.105 0.000 1.035 265 R CA -0.812 55.249 56.100 -0.065 0.000 0.911 265 R CB 0.443 30.427 30.300 -0.526 0.000 1.243 265 R HN 0.224 nan 8.270 nan 0.000 0.460 266 c N 0.412 118.994 118.600 -0.030 0.000 2.422 266 c HA 0.734 5.303 4.570 -0.002 0.000 0.364 266 c C -0.711 173.404 174.090 0.042 0.000 1.251 266 c CA -0.057 56.370 56.329 0.163 0.000 2.441 266 c CB -0.168 42.407 42.510 0.108 0.000 2.393 266 c HN 0.562 nan 8.230 nan 0.000 0.606 267 F N -0.611 119.372 119.950 0.055 0.000 2.685 267 F HA 0.321 4.846 4.527 -0.002 0.000 0.315 267 F C 1.309 177.148 175.800 0.065 0.000 1.126 267 F CA -0.701 57.333 58.000 0.056 0.000 0.950 267 F CB 0.811 39.842 39.000 0.052 0.000 1.360 267 F HN 0.569 nan 8.300 nan 0.000 0.469 268 S N -0.802 115.043 115.700 0.242 0.000 2.461 268 S HA -0.108 4.361 4.470 -0.002 0.000 0.246 268 S C 0.297 174.978 174.600 0.135 0.000 1.007 268 S CA 1.065 59.355 58.200 0.151 0.000 0.976 268 S CB -0.375 62.893 63.200 0.113 0.000 0.763 268 S HN 0.525 nan 8.310 nan 0.000 0.508 269 Q N 1.058 120.955 119.800 0.161 0.000 2.356 269 Q HA 0.541 4.879 4.340 -0.002 0.000 0.270 269 Q C -3.068 173.013 176.000 0.135 0.000 1.058 269 Q CA -2.675 53.188 55.803 0.101 0.000 0.802 269 Q CB 1.630 30.394 28.738 0.044 0.000 1.303 269 Q HN 0.050 nan 8.270 nan 0.000 0.444 270 P HA -0.058 nan 4.420 nan 0.000 0.261 270 P C -0.388 177.075 177.300 0.271 0.000 1.165 270 P CA 0.339 63.579 63.100 0.234 0.000 0.759 270 P CB 0.494 32.282 31.700 0.146 0.000 0.772 271 R N 2.830 123.532 120.500 0.337 0.000 2.368 271 R HA 0.300 4.639 4.340 -0.002 0.000 0.302 271 R C -0.517 175.947 176.300 0.274 0.000 1.002 271 R CA -0.313 55.899 56.100 0.186 0.000 0.929 271 R CB 0.295 30.601 30.300 0.010 0.000 1.073 271 R HN 0.520 nan 8.270 nan 0.000 0.464 272 H N 5.742 124.891 119.070 0.133 0.000 2.551 272 H HA 0.268 4.823 4.556 -0.002 0.000 0.321 272 H C 0.197 175.454 175.328 -0.118 0.000 1.028 272 H CA -0.302 55.732 56.048 -0.024 0.000 1.215 272 H CB 1.013 30.870 29.762 0.158 0.000 1.414 272 H HN 0.686 nan 8.280 nan 0.000 0.480 273 I N 2.907 123.120 120.570 -0.594 0.000 2.810 273 I HA -0.109 4.060 4.170 -0.002 0.000 0.262 273 I C 1.372 177.238 176.117 -0.419 0.000 1.131 273 I CA 0.355 61.387 61.300 -0.446 0.000 1.453 273 I CB 0.118 37.831 38.000 -0.480 0.000 1.161 273 I HN 0.472 nan 8.210 nan 0.000 0.444 274 S N 1.289 116.654 115.700 -0.559 0.000 4.175 274 S HA 0.163 4.631 4.470 -0.002 0.000 0.193 274 S C 1.066 175.579 174.600 -0.145 0.000 1.373 274 S CA -0.413 57.640 58.200 -0.245 0.000 0.908 274 S CB -0.263 62.862 63.200 -0.124 0.000 1.547 274 S HN 0.098 nan 8.310 nan 0.000 0.440 275 V N 0.810 120.687 119.914 -0.060 0.000 2.548 275 V HA 0.137 4.255 4.120 -0.002 0.000 0.249 275 V C 1.630 177.869 176.094 0.242 0.000 1.055 275 V CA 1.480 63.892 62.300 0.187 0.000 1.065 275 V CB -0.645 31.262 31.823 0.140 0.000 0.681 275 V HN 0.906 nan 8.190 nan 0.000 0.462 276 A N -0.010 122.932 122.820 0.203 0.000 3.258 276 A HA 0.626 4.945 4.320 -0.002 0.000 0.318 276 A C -0.022 177.691 177.584 0.215 0.000 0.990 276 A CA -0.486 51.691 52.037 0.233 0.000 0.885 276 A CB -0.051 19.090 19.000 0.235 0.000 1.090 276 A HN 0.326 nan 8.150 nan 0.000 0.479 277 M N 1.175 120.900 119.600 0.209 0.000 2.250 277 M HA 0.074 4.552 4.480 -0.002 0.000 0.325 277 M C 1.246 177.396 176.300 -0.250 0.000 1.084 277 M CA 0.039 55.365 55.300 0.044 0.000 1.161 277 M CB 0.494 33.149 32.600 0.091 0.000 1.481 277 M HN 0.649 nan 8.290 nan 0.000 0.449 278 D N 1.478 121.568 120.400 -0.517 0.000 2.224 278 D HA -0.162 4.476 4.640 -0.002 0.000 0.205 278 D C 1.530 177.451 176.300 -0.631 0.000 0.965 278 D CA 1.182 54.572 54.000 -1.016 0.000 0.852 278 D CB -0.430 39.832 40.800 -0.897 0.000 0.947 278 D HN 0.694 nan 8.370 nan 0.000 0.494 279 K N 0.346 120.401 120.400 -0.576 0.000 2.160 279 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 279 K C 0.727 176.935 176.600 -0.654 0.000 1.047 279 K CA 0.953 56.825 56.287 -0.692 0.000 0.930 279 K CB -0.280 31.605 32.500 -1.025 0.000 0.720 279 K HN 0.176 nan 8.250 nan 0.000 0.450 280 F N 0.612 120.465 119.950 -0.161 0.000 2.837 280 F HA 0.302 4.827 4.527 -0.002 0.000 0.298 280 F C 0.761 176.499 175.800 -0.104 0.000 1.161 280 F CA -0.186 57.748 58.000 -0.110 0.000 1.353 280 F CB 0.888 39.839 39.000 -0.082 0.000 0.951 280 F HN 0.150 nan 8.300 nan 0.000 0.508 281 G N 0.296 109.048 108.800 -0.080 0.000 2.350 281 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.298 281 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.298 281 G C 0.165 175.123 174.900 0.096 0.000 1.037 281 G CA -0.326 44.758 45.100 -0.026 0.000 1.074 281 G HN 0.498 nan 8.290 nan 0.000 0.511 282 F N -1.631 118.364 119.950 0.075 0.000 2.861 282 F HA -0.139 4.387 4.527 -0.002 0.000 0.230 282 F C 1.015 176.870 175.800 0.092 0.000 1.020 282 F CA 1.663 59.709 58.000 0.076 0.000 0.852 282 F CB -1.509 37.517 39.000 0.043 0.000 0.724 282 F HN 0.942 nan 8.300 nan 0.000 0.843 283 S N 0.020 115.851 115.700 0.218 0.000 2.552 283 S HA 0.581 5.050 4.470 -0.002 0.000 0.272 283 S C -0.933 173.760 174.600 0.155 0.000 1.150 283 S CA -1.110 57.195 58.200 0.174 0.000 0.849 283 S CB 0.832 64.113 63.200 0.136 0.000 1.113 283 S HN 0.197 nan 8.310 nan 0.000 0.458 284 L N 4.832 126.120 121.223 0.108 0.000 2.559 284 L HA 0.294 4.633 4.340 -0.002 0.000 0.274 284 L C -0.962 175.848 176.870 -0.099 0.000 1.205 284 L CA -0.873 53.993 54.840 0.043 0.000 0.907 284 L CB 0.311 42.390 42.059 0.034 0.000 1.153 284 L HN 0.615 nan 8.230 nan 0.000 0.490 285 P HA -0.135 nan 4.420 nan 0.000 0.218 285 P C -0.859 176.379 177.300 -0.103 0.000 1.149 285 P CA 1.272 64.071 63.100 -0.503 0.000 0.817 285 P CB 0.059 30.964 31.700 -1.325 0.000 0.785 286 Y N -6.443 113.670 120.300 -0.313 0.000 2.521 286 Y HA 0.361 4.910 4.550 -0.002 0.000 0.326 286 Y C 0.693 176.516 175.900 -0.127 0.000 1.176 286 Y CA -1.195 56.788 58.100 -0.195 0.000 1.079 286 Y CB 0.077 38.407 38.460 -0.216 0.000 1.341 286 Y HN -0.434 nan 8.280 nan 0.000 0.456 287 V N 1.714 121.609 119.914 -0.031 0.000 2.688 287 V HA -0.248 3.871 4.120 -0.002 0.000 0.256 287 V C 1.106 177.090 176.094 -0.184 0.000 1.084 287 V CA 2.295 64.545 62.300 -0.084 0.000 1.103 287 V CB -0.677 31.138 31.823 -0.014 0.000 0.688 287 V HN 0.872 nan 8.190 nan 0.000 0.480 288 Q N -1.560 118.087 119.800 -0.255 0.000 2.280 288 Q HA 0.132 4.471 4.340 -0.002 0.000 0.202 288 Q C 0.192 175.644 176.000 -0.913 0.000 0.903 288 Q CA -0.133 55.260 55.803 -0.683 0.000 0.948 288 Q CB -0.035 28.349 28.738 -0.590 0.000 1.058 288 Q HN 0.688 nan 8.270 nan 0.000 0.493 289 Y N 0.147 119.743 120.300 -1.173 0.000 2.359 289 Y HA 0.228 4.777 4.550 -0.002 0.000 0.334 289 Y C -0.454 174.999 175.900 -0.745 0.000 1.058 289 Y CA -1.279 56.069 58.100 -1.253 0.000 1.244 289 Y CB 0.303 37.843 38.460 -1.533 0.000 1.187 289 Y HN 0.108 nan 8.280 nan 0.000 0.510 290 F N 5.391 124.815 119.950 -0.876 0.000 2.790 290 F HA 0.536 5.061 4.527 -0.002 0.000 0.371 290 F C 0.279 175.801 175.800 -0.464 0.000 1.293 290 F CA -0.752 56.891 58.000 -0.594 0.000 1.205 290 F CB 0.055 38.956 39.000 -0.165 0.000 1.047 290 F HN 0.599 nan 8.300 nan 0.000 0.510 291 G N -0.681 107.524 108.800 -0.990 0.000 2.552 291 G HA2 0.508 4.467 3.960 -0.002 0.000 0.324 291 G HA3 0.508 4.467 3.960 -0.002 0.000 0.324 291 G C 0.635 175.335 174.900 -0.334 0.000 1.217 291 G CA -0.029 44.747 45.100 -0.539 0.000 0.989 291 G HN 0.837 nan 8.290 nan 0.000 0.490 292 G N -1.613 107.152 108.800 -0.057 0.000 4.886 292 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.305 292 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.305 292 G C -0.009 174.856 174.900 -0.059 0.000 1.483 292 G CA 0.684 45.803 45.100 0.032 0.000 1.029 292 G HN 1.718 nan 8.290 nan 0.000 0.746 293 V N 1.834 121.632 119.914 -0.195 0.000 2.577 293 V HA 0.758 4.877 4.120 -0.002 0.000 0.303 293 V C 0.193 176.037 176.094 -0.418 0.000 1.042 293 V CA 0.333 62.495 62.300 -0.231 0.000 0.872 293 V CB 1.427 33.121 31.823 -0.214 0.000 0.998 293 V HN 1.682 nan 8.190 nan 0.000 0.423 294 S N 3.019 118.525 115.700 -0.323 0.000 2.705 294 S HA 1.015 5.483 4.470 -0.002 0.000 0.280 294 S C -0.722 173.845 174.600 -0.055 0.000 1.174 294 S CA -0.359 57.616 58.200 -0.375 0.000 0.823 294 S CB 2.379 65.027 63.200 -0.921 0.000 1.162 294 S HN 1.733 nan 8.310 nan 0.000 0.487 295 A N 0.020 122.897 122.820 0.095 0.000 2.520 295 A HA 0.811 5.130 4.320 -0.002 0.000 0.298 295 A C -2.019 175.819 177.584 0.422 0.000 1.051 295 A CA -0.584 51.599 52.037 0.244 0.000 0.690 295 A CB 1.210 20.288 19.000 0.130 0.000 1.281 295 A HN 0.794 nan 8.150 nan 0.000 0.402 296 L N 1.445 122.968 121.223 0.500 0.000 2.470 296 L HA 0.531 4.870 4.340 -0.002 0.000 0.268 296 L C 0.647 177.803 176.870 0.476 0.000 0.964 296 L CA -0.113 55.044 54.840 0.529 0.000 0.839 296 L CB 2.122 44.605 42.059 0.706 0.000 1.276 296 L HN 0.899 nan 8.230 nan 0.000 0.403 297 S N 1.823 117.735 115.700 0.354 0.000 2.579 297 S HA 0.131 4.599 4.470 -0.002 0.000 0.275 297 S C 1.191 176.051 174.600 0.433 0.000 1.345 297 S CA -0.077 58.301 58.200 0.298 0.000 1.031 297 S CB 0.736 64.061 63.200 0.207 0.000 0.892 297 S HN 0.745 nan 8.310 nan 0.000 0.529 298 K N 0.606 121.296 120.400 0.484 0.000 2.160 298 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 298 K C 1.901 178.732 176.600 0.384 0.000 1.047 298 K CA 1.532 58.199 56.287 0.633 0.000 0.930 298 K CB -0.142 32.695 32.500 0.562 0.000 0.720 298 K HN 0.603 nan 8.250 nan 0.000 0.450 299 Q N 0.708 120.672 119.800 0.273 0.000 2.020 299 Q HA -0.145 4.194 4.340 -0.002 0.000 0.198 299 Q C 2.113 178.214 176.000 0.168 0.000 0.974 299 Q CA 1.614 57.532 55.803 0.191 0.000 0.829 299 Q CB -0.267 28.557 28.738 0.143 0.000 0.894 299 Q HN 0.495 nan 8.270 nan 0.000 0.433 300 Q N -0.436 119.476 119.800 0.186 0.000 2.020 300 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 300 Q C 1.956 178.028 176.000 0.120 0.000 0.982 300 Q CA 1.353 57.245 55.803 0.147 0.000 0.838 300 Q CB -0.389 28.459 28.738 0.183 0.000 0.899 300 Q HN 0.257 nan 8.270 nan 0.000 0.423 301 F N 1.015 120.971 119.950 0.010 0.000 2.115 301 F HA -0.266 4.260 4.527 -0.002 0.000 0.300 301 F C 1.838 177.473 175.800 -0.276 0.000 1.092 301 F CA 1.106 58.985 58.000 -0.200 0.000 1.245 301 F CB -0.008 38.780 39.000 -0.354 0.000 0.995 301 F HN 0.039 nan 8.300 nan 0.000 0.481 302 L N -0.385 120.886 121.223 0.080 0.000 2.291 302 L HA -0.129 4.210 4.340 -0.002 0.000 0.214 302 L C 2.387 179.236 176.870 -0.036 0.000 1.120 302 L CA 1.442 56.298 54.840 0.026 0.000 0.799 302 L CB -0.705 41.437 42.059 0.139 0.000 0.925 302 L HN 0.072 nan 8.230 nan 0.000 0.446 303 S N 0.157 115.842 115.700 -0.025 0.000 2.355 303 S HA -0.131 4.338 4.470 -0.002 0.000 0.222 303 S C 1.756 176.313 174.600 -0.072 0.000 1.031 303 S CA 1.630 59.814 58.200 -0.027 0.000 0.993 303 S CB -0.499 62.700 63.200 -0.001 0.000 0.859 303 S HN 0.631 nan 8.310 nan 0.000 0.453 304 I N -0.105 120.385 120.570 -0.134 0.000 3.646 304 I HA 0.265 4.433 4.170 -0.002 0.000 0.301 304 I C 0.559 176.549 176.117 -0.212 0.000 1.276 304 I CA 0.190 61.398 61.300 -0.153 0.000 1.254 304 I CB -0.981 36.926 38.000 -0.155 0.000 1.020 304 I HN 0.356 nan 8.210 nan 0.000 0.473 305 N N 1.721 120.281 118.700 -0.235 0.000 2.780 305 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 305 N C 0.752 176.015 175.510 -0.410 0.000 1.102 305 N CA 0.105 53.017 53.050 -0.230 0.000 0.697 305 N CB -1.112 37.293 38.487 -0.137 0.000 1.028 305 N HN 0.917 nan 8.380 nan 0.000 0.554 306 G N -0.634 107.675 108.800 -0.818 0.000 2.575 306 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 306 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 306 G C -0.314 174.045 174.900 -0.903 0.000 1.264 306 G CA 0.324 44.470 45.100 -1.590 0.000 0.935 306 G HN 0.295 nan 8.290 nan 0.000 0.568 307 F N 2.371 121.927 119.950 -0.658 0.000 2.450 307 F HA 0.637 5.163 4.527 -0.002 0.000 0.328 307 F C -1.232 174.416 175.800 -0.254 0.000 1.068 307 F CA -2.245 55.503 58.000 -0.420 0.000 1.007 307 F CB 0.816 39.576 39.000 -0.400 0.000 1.251 307 F HN 0.368 nan 8.300 nan 0.000 0.492 308 P HA 0.142 nan 4.420 nan 0.000 0.274 308 P C -0.483 176.831 177.300 0.024 0.000 1.231 308 P CA -0.117 63.014 63.100 0.052 0.000 0.790 308 P CB 1.209 33.018 31.700 0.181 0.000 0.951 309 N N 1.161 119.872 118.700 0.018 0.000 2.197 309 N HA 0.048 4.787 4.740 -0.002 0.000 0.201 309 N C 0.669 176.139 175.510 -0.067 0.000 1.148 309 N CA 0.224 53.240 53.050 -0.057 0.000 0.883 309 N CB 0.061 38.549 38.487 0.003 0.000 1.012 309 N HN 0.498 nan 8.380 nan 0.000 0.507 310 N N -0.039 118.692 118.700 0.051 0.000 2.383 310 N HA 0.018 4.757 4.740 -0.002 0.000 0.192 310 N C -0.711 174.800 175.510 0.002 0.000 1.141 310 N CA 0.018 53.125 53.050 0.096 0.000 0.851 310 N CB 0.189 38.700 38.487 0.041 0.000 0.976 310 N HN 0.107 nan 8.380 nan 0.000 0.465 311 Y N 0.287 120.493 120.300 -0.158 0.000 2.454 311 Y HA 0.210 4.759 4.550 -0.002 0.000 0.345 311 Y C -0.745 175.014 175.900 -0.234 0.000 0.970 311 Y CA -0.811 57.213 58.100 -0.127 0.000 1.204 311 Y CB 0.023 38.374 38.460 -0.183 0.000 1.122 311 Y HN -0.002 nan 8.280 nan 0.000 0.514 312 W N 2.601 123.917 121.300 0.026 0.000 2.475 312 W HA 0.638 5.296 4.660 -0.002 0.000 0.317 312 W C 0.268 176.829 176.519 0.070 0.000 1.046 312 W CA -0.644 56.723 57.345 0.037 0.000 1.215 312 W CB 1.569 31.040 29.460 0.018 0.000 1.335 312 W HN 0.825 nan 8.180 nan 0.000 0.471 313 G N 1.977 110.955 108.800 0.297 0.000 2.612 313 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.686 313 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.686 313 G C -1.343 173.709 174.900 0.252 0.000 1.274 313 G CA -1.370 43.900 45.100 0.284 0.000 0.849 313 G HN 0.656 nan 8.290 nan 0.000 0.595 314 W N 1.171 122.555 121.300 0.141 0.000 2.170 314 W HA 0.504 5.163 4.660 -0.002 0.000 0.342 314 W C 0.921 177.482 176.519 0.070 0.000 1.294 314 W CA 2.366 59.779 57.345 0.114 0.000 1.246 314 W CB 0.580 30.098 29.460 0.097 0.000 1.156 314 W HN 2.466 nan 8.180 nan 0.000 0.572 315 G N 2.760 110.736 108.800 -1.373 0.000 2.721 315 G HA2 0.377 4.336 3.960 -0.002 0.000 0.686 315 G HA3 0.377 4.336 3.960 -0.002 0.000 0.686 315 G C 0.590 175.135 174.900 -0.592 0.000 1.236 315 G CA 0.179 44.469 45.100 -1.349 0.000 0.786 315 G HN 2.175 nan 8.290 nan 0.000 0.616 316 G N 0.652 109.134 108.800 -0.529 0.000 2.435 316 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.245 316 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.245 316 G C 1.479 176.046 174.900 -0.556 0.000 1.073 316 G CA 1.546 46.444 45.100 -0.338 0.000 0.638 316 G HN 2.278 nan 8.290 nan 0.000 0.521 317 E N 2.158 121.926 120.200 -0.719 0.000 2.118 317 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 317 E C 1.833 178.019 176.600 -0.691 0.000 0.992 317 E CA 2.159 57.933 56.400 -1.044 0.000 0.804 317 E CB -0.755 28.538 29.700 -0.679 0.000 0.741 317 E HN 0.612 nan 8.360 nan 0.000 0.458 318 D N 1.216 121.340 120.400 -0.459 0.000 2.178 318 D HA -0.176 4.463 4.640 -0.002 0.000 0.202 318 D C 1.239 177.444 176.300 -0.157 0.000 0.974 318 D CA 0.991 54.805 54.000 -0.309 0.000 0.841 318 D CB -0.523 40.148 40.800 -0.214 0.000 0.953 318 D HN 0.190 nan 8.370 nan 0.000 0.478 319 D N 0.647 120.956 120.400 -0.152 0.000 2.269 319 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 319 D C 1.638 177.924 176.300 -0.024 0.000 0.963 319 D CA 0.667 54.648 54.000 -0.031 0.000 0.864 319 D CB 0.022 40.800 40.800 -0.037 0.000 0.936 319 D HN 0.330 nan 8.370 nan 0.000 0.505 320 D N 1.195 121.470 120.400 -0.208 0.000 2.120 320 D HA -0.076 4.562 4.640 -0.002 0.000 0.202 320 D C 2.333 178.541 176.300 -0.152 0.000 0.972 320 D CA 0.295 54.180 54.000 -0.192 0.000 0.837 320 D CB 0.083 40.642 40.800 -0.403 0.000 0.989 320 D HN 0.153 nan 8.370 nan 0.000 0.469 321 I N 0.250 120.681 120.570 -0.232 0.000 2.127 321 I HA -0.314 3.854 4.170 -0.002 0.000 0.241 321 I C 2.524 178.600 176.117 -0.068 0.000 1.075 321 I CA 1.271 62.461 61.300 -0.184 0.000 1.334 321 I CB -0.629 37.139 38.000 -0.386 0.000 1.040 321 I HN 0.085 nan 8.210 nan 0.000 0.405 322 Y N 2.650 122.871 120.300 -0.132 0.000 2.102 322 Y HA -0.366 4.183 4.550 -0.002 0.000 0.280 322 Y C 2.403 178.235 175.900 -0.113 0.000 1.178 322 Y CA 2.140 60.122 58.100 -0.196 0.000 1.146 322 Y CB -0.412 37.971 38.460 -0.128 0.000 0.968 322 Y HN 0.242 nan 8.280 nan 0.000 0.504 323 N N 0.282 119.049 118.700 0.112 0.000 2.289 323 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 323 N C 1.786 177.372 175.510 0.125 0.000 1.016 323 N CA 1.369 54.517 53.050 0.164 0.000 0.872 323 N CB -0.342 38.250 38.487 0.175 0.000 0.973 323 N HN 0.497 nan 8.380 nan 0.000 0.433 324 R N 0.875 121.349 120.500 -0.043 0.000 2.061 324 R HA 0.020 4.359 4.340 -0.002 0.000 0.230 324 R C 1.988 178.266 176.300 -0.036 0.000 1.140 324 R CA 0.920 56.991 56.100 -0.049 0.000 0.940 324 R CB -0.602 29.645 30.300 -0.088 0.000 0.839 324 R HN 0.219 nan 8.270 nan 0.000 0.429 325 L N -0.816 120.316 121.223 -0.152 0.000 2.551 325 L HA 0.041 4.380 4.340 -0.002 0.000 0.230 325 L C 1.762 178.501 176.870 -0.218 0.000 1.163 325 L CA 1.759 56.484 54.840 -0.192 0.000 0.826 325 L CB -1.274 40.610 42.059 -0.292 0.000 0.943 325 L HN 0.090 nan 8.230 nan 0.000 0.452 326 A N -0.319 122.377 122.820 -0.206 0.000 1.956 326 A HA 0.120 4.438 4.320 -0.002 0.000 0.212 326 A C 1.644 179.134 177.584 -0.157 0.000 1.188 326 A CA 0.088 51.982 52.037 -0.238 0.000 0.675 326 A CB -0.577 18.231 19.000 -0.320 0.000 0.845 326 A HN 0.308 nan 8.150 nan 0.000 0.455 327 F N 0.394 120.259 119.950 -0.143 0.000 2.805 327 F HA 0.120 4.646 4.527 -0.002 0.000 0.301 327 F C 1.093 176.845 175.800 -0.080 0.000 1.196 327 F CA 0.646 58.592 58.000 -0.091 0.000 1.439 327 F CB 0.341 39.300 39.000 -0.070 0.000 1.117 327 F HN 0.006 nan 8.300 nan 0.000 0.581 328 R N -0.534 119.982 120.500 0.027 0.000 2.711 328 R HA 0.286 4.625 4.340 -0.002 0.000 0.350 328 R C 1.347 177.624 176.300 -0.039 0.000 1.146 328 R CA 0.271 56.371 56.100 -0.001 0.000 1.190 328 R CB 0.093 30.394 30.300 0.002 0.000 1.312 328 R HN 0.272 nan 8.270 nan 0.000 0.635 329 G N 1.266 110.027 108.800 -0.066 0.000 2.448 329 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.257 329 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.257 329 G C 0.551 175.405 174.900 -0.077 0.000 0.997 329 G CA 1.177 46.235 45.100 -0.070 0.000 0.635 329 G HN 0.351 nan 8.290 nan 0.000 0.556 330 M N 1.004 120.557 119.600 -0.079 0.000 2.219 330 M HA 0.453 4.932 4.480 -0.002 0.000 0.307 330 M C 0.927 177.139 176.300 -0.146 0.000 1.116 330 M CA 0.971 56.219 55.300 -0.086 0.000 1.181 330 M CB 0.981 33.535 32.600 -0.076 0.000 1.410 330 M HN 0.616 nan 8.290 nan 0.000 0.454 331 S N 0.026 115.643 115.700 -0.137 0.000 2.595 331 S HA 0.668 5.137 4.470 -0.002 0.000 0.281 331 S C -0.799 173.698 174.600 -0.172 0.000 1.117 331 S CA -1.211 56.886 58.200 -0.171 0.000 0.873 331 S CB 1.225 64.363 63.200 -0.103 0.000 1.108 331 S HN 0.415 nan 8.310 nan 0.000 0.477 332 V N 2.316 122.108 119.914 -0.205 0.000 2.715 332 V HA 0.542 4.661 4.120 -0.002 0.000 0.299 332 V C 0.602 176.667 176.094 -0.047 0.000 1.054 332 V CA 0.001 62.208 62.300 -0.155 0.000 1.077 332 V CB 1.261 33.006 31.823 -0.130 0.000 0.972 332 V HN 1.003 nan 8.190 nan 0.000 0.484 333 S N 6.276 121.970 115.700 -0.010 0.000 2.519 333 S HA 0.722 5.191 4.470 -0.002 0.000 0.309 333 S C -0.590 173.974 174.600 -0.060 0.000 1.100 333 S CA -0.871 57.301 58.200 -0.047 0.000 1.059 333 S CB 0.912 64.064 63.200 -0.080 0.000 1.008 333 S HN 0.744 nan 8.310 nan 0.000 0.478 334 R N 2.857 123.320 120.500 -0.062 0.000 2.867 334 R HA 0.645 4.984 4.340 -0.002 0.000 0.268 334 R C -2.585 173.656 176.300 -0.098 0.000 1.014 334 R CA -2.109 53.964 56.100 -0.046 0.000 0.946 334 R CB 1.616 31.957 30.300 0.069 0.000 1.208 334 R HN 0.503 nan 8.270 nan 0.000 0.477 335 P HA 0.063 nan 4.420 nan 0.000 0.282 335 P C -0.952 176.344 177.300 -0.007 0.000 1.287 335 P CA -0.521 62.546 63.100 -0.055 0.000 0.792 335 P CB 0.498 32.182 31.700 -0.027 0.000 1.163 336 N N -0.985 117.720 118.700 0.008 0.000 2.285 336 N HA 0.080 4.819 4.740 -0.002 0.000 0.262 336 N C 0.690 176.220 175.510 0.034 0.000 1.299 336 N CA -0.562 52.500 53.050 0.019 0.000 0.930 336 N CB 0.244 38.739 38.487 0.013 0.000 1.157 336 N HN 0.360 nan 8.380 nan 0.000 0.532 337 A N -0.349 122.496 122.820 0.042 0.000 2.261 337 A HA 0.181 4.499 4.320 -0.002 0.000 0.208 337 A C 1.348 178.967 177.584 0.058 0.000 1.223 337 A CA -0.019 52.056 52.037 0.063 0.000 0.833 337 A CB -0.405 18.638 19.000 0.071 0.000 0.830 337 A HN 0.470 nan 8.150 nan 0.000 0.483 338 V N -0.308 119.626 119.914 0.033 0.000 3.013 338 V HA -0.019 4.100 4.120 -0.002 0.000 0.238 338 V C 2.080 178.188 176.094 0.023 0.000 1.161 338 V CA 1.009 63.318 62.300 0.016 0.000 1.170 338 V CB -0.173 31.643 31.823 -0.010 0.000 0.917 338 V HN 0.713 nan 8.190 nan 0.000 0.478 339 I N -0.317 120.267 120.570 0.025 0.000 2.928 339 I HA 0.157 4.325 4.170 -0.002 0.000 0.266 339 I C 1.693 177.850 176.117 0.067 0.000 1.234 339 I CA 1.552 62.881 61.300 0.047 0.000 1.483 339 I CB -0.568 37.460 38.000 0.046 0.000 1.097 339 I HN 0.272 nan 8.210 nan 0.000 0.455 340 G N 1.780 110.614 108.800 0.057 0.000 3.523 340 G HA2 0.219 4.178 3.960 -0.002 0.000 0.270 340 G HA3 0.219 4.178 3.960 -0.002 0.000 0.270 340 G C 0.219 175.169 174.900 0.084 0.000 1.134 340 G CA -0.457 44.675 45.100 0.054 0.000 0.825 340 G HN 0.237 nan 8.290 nan 0.000 0.534 341 K N -0.003 120.461 120.400 0.108 0.000 2.237 341 K HA 0.541 4.859 4.320 -0.002 0.000 0.270 341 K C -0.396 176.294 176.600 0.149 0.000 1.015 341 K CA -0.341 56.048 56.287 0.171 0.000 0.949 341 K CB 1.268 33.882 32.500 0.190 0.000 0.976 341 K HN 0.169 nan 8.250 nan 0.000 0.472 342 C N 0.909 120.311 119.300 0.170 0.000 3.318 342 C HA 0.562 5.020 4.460 -0.002 0.000 0.329 342 C C -0.683 174.376 174.990 0.115 0.000 1.449 342 C CA -1.098 57.994 59.018 0.122 0.000 1.397 342 C CB 1.885 29.684 27.740 0.098 0.000 1.810 342 C HN 0.813 nan 8.230 nan 0.000 0.449 343 R N 0.637 121.192 120.500 0.091 0.000 2.744 343 R HA 0.731 5.069 4.340 -0.002 0.000 0.279 343 R C -1.206 175.135 176.300 0.067 0.000 0.977 343 R CA -0.533 55.615 56.100 0.079 0.000 0.906 343 R CB 2.060 32.447 30.300 0.145 0.000 1.197 343 R HN 0.795 nan 8.270 nan 0.000 0.463 344 M N 3.262 122.846 119.600 -0.027 0.000 2.393 344 M HA 0.483 4.962 4.480 -0.002 0.000 0.316 344 M C -1.277 174.874 176.300 -0.248 0.000 1.087 344 M CA -0.657 54.572 55.300 -0.118 0.000 0.937 344 M CB 1.532 34.048 32.600 -0.139 0.000 1.668 344 M HN 0.561 nan 8.290 nan 0.000 0.438 345 I N 5.243 125.526 120.570 -0.479 0.000 2.396 345 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 345 I C 0.092 175.999 176.117 -0.350 0.000 1.056 345 I CA -0.788 60.100 61.300 -0.687 0.000 1.365 345 I CB 0.267 37.591 38.000 -1.127 0.000 1.407 345 I HN 0.615 nan 8.210 nan 0.000 0.509 346 R N 5.216 125.542 120.500 -0.291 0.000 2.441 346 R HA 0.469 4.807 4.340 -0.002 0.000 0.284 346 R C -0.556 175.615 176.300 -0.215 0.000 1.070 346 R CA -0.566 55.331 56.100 -0.339 0.000 1.047 346 R CB 0.717 30.860 30.300 -0.261 0.000 1.016 346 R HN 0.731 nan 8.270 nan 0.000 0.477 347 H N -3.350 115.688 119.070 -0.054 0.000 3.037 347 H HA 0.403 4.958 4.556 -0.002 0.000 0.355 347 H C -0.833 174.465 175.328 -0.049 0.000 1.263 347 H CA -1.047 54.995 56.048 -0.009 0.000 1.129 347 H CB 0.455 30.269 29.762 0.086 0.000 1.861 347 H HN 0.507 nan 8.280 nan 0.000 0.546 348 S N 0.675 116.417 115.700 0.071 0.000 2.576 348 S HA 0.197 4.666 4.470 -0.002 0.000 0.276 348 S C 0.498 175.136 174.600 0.064 0.000 1.339 348 S CA -0.957 57.249 58.200 0.010 0.000 1.039 348 S CB 0.985 64.184 63.200 -0.003 0.000 0.902 348 S HN 0.817 nan 8.310 nan 0.000 0.516 349 R N 1.425 121.920 120.500 -0.009 0.000 2.583 349 R HA -0.006 4.332 4.340 -0.002 0.000 0.274 349 R C -0.306 175.987 176.300 -0.012 0.000 0.998 349 R CA 0.369 56.458 56.100 -0.019 0.000 1.081 349 R CB -0.113 30.136 30.300 -0.086 0.000 0.940 349 R HN 0.747 nan 8.270 nan 0.000 0.413 350 D N 3.145 123.532 120.400 -0.021 0.000 2.351 350 D HA 0.036 4.675 4.640 -0.002 0.000 0.251 350 D C 0.088 176.376 176.300 -0.019 0.000 1.137 350 D CA 0.045 54.013 54.000 -0.053 0.000 0.879 350 D CB 1.025 41.755 40.800 -0.117 0.000 1.181 350 D HN 0.547 nan 8.370 nan 0.000 0.448 351 K N 2.006 122.395 120.400 -0.017 0.000 2.211 351 K HA -0.066 4.253 4.320 -0.002 0.000 0.203 351 K C 1.116 177.735 176.600 0.032 0.000 1.050 351 K CA 0.762 57.053 56.287 0.006 0.000 0.945 351 K CB 0.346 32.846 32.500 0.000 0.000 0.732 351 K HN 0.126 nan 8.250 nan 0.000 0.451 352 K N 0.687 121.103 120.400 0.027 0.000 2.504 352 K HA 0.058 4.377 4.320 -0.002 0.000 0.199 352 K C -0.018 176.661 176.600 0.132 0.000 1.028 352 K CA 0.283 56.613 56.287 0.072 0.000 1.164 352 K CB 0.119 32.653 32.500 0.057 0.000 0.877 352 K HN -0.006 nan 8.250 nan 0.000 0.508 353 N N 1.391 120.163 118.700 0.120 0.000 2.651 353 N HA 0.023 4.762 4.740 -0.002 0.000 0.277 353 N C -1.005 174.631 175.510 0.211 0.000 1.787 353 N CA 0.014 53.186 53.050 0.205 0.000 0.818 353 N CB 0.428 39.025 38.487 0.184 0.000 1.316 353 N HN -0.143 nan 8.380 nan 0.000 0.503 354 E N 0.365 120.674 120.200 0.181 0.000 2.374 354 E HA 0.292 4.641 4.350 -0.002 0.000 0.260 354 E C -2.246 174.508 176.600 0.257 0.000 1.101 354 E CA -1.724 54.774 56.400 0.163 0.000 0.907 354 E CB 0.128 29.898 29.700 0.118 0.000 1.014 354 E HN 0.275 nan 8.360 nan 0.000 0.427 355 P HA -0.065 nan 4.420 nan 0.000 0.262 355 P C -0.168 177.288 177.300 0.260 0.000 1.182 355 P CA 0.243 63.579 63.100 0.393 0.000 0.761 355 P CB 0.286 32.188 31.700 0.337 0.000 0.795 356 N N 5.423 124.250 118.700 0.212 0.000 2.399 356 N HA 0.084 4.822 4.740 -0.002 0.000 0.259 356 N C -1.635 173.933 175.510 0.097 0.000 1.160 356 N CA -2.111 51.019 53.050 0.134 0.000 0.946 356 N CB 0.089 38.638 38.487 0.103 0.000 1.156 356 N HN 0.176 nan 8.380 nan 0.000 0.489 357 P HA -0.164 nan 4.420 nan 0.000 0.217 357 P C 0.492 177.895 177.300 0.172 0.000 1.148 357 P CA 1.470 64.676 63.100 0.177 0.000 0.828 357 P CB 0.236 32.018 31.700 0.136 0.000 0.783 358 Q N -0.577 119.276 119.800 0.088 0.000 2.435 358 Q HA -0.059 4.280 4.340 -0.002 0.000 0.207 358 Q C 2.211 178.219 176.000 0.013 0.000 0.956 358 Q CA 0.338 56.173 55.803 0.054 0.000 0.917 358 Q CB -0.468 28.266 28.738 -0.007 0.000 0.997 358 Q HN 0.401 nan 8.270 nan 0.000 0.497 359 R N 0.434 120.904 120.500 -0.050 0.000 2.139 359 R HA -0.180 4.159 4.340 -0.002 0.000 0.243 359 R C 1.305 177.532 176.300 -0.122 0.000 1.145 359 R CA 1.685 57.716 56.100 -0.115 0.000 0.976 359 R CB -0.656 29.496 30.300 -0.246 0.000 0.866 359 R HN 0.190 nan 8.270 nan 0.000 0.449 360 F N 1.750 121.734 119.950 0.056 0.000 2.234 360 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 360 F C 2.058 177.881 175.800 0.038 0.000 1.087 360 F CA 1.242 59.266 58.000 0.039 0.000 1.340 360 F CB -0.109 38.908 39.000 0.029 0.000 1.031 360 F HN 0.020 nan 8.300 nan 0.000 0.500 361 D N -0.135 120.396 120.400 0.218 0.000 2.183 361 D HA -0.025 4.613 4.640 -0.002 0.000 0.205 361 D C 2.261 178.668 176.300 0.177 0.000 0.962 361 D CA 0.602 54.709 54.000 0.179 0.000 0.849 361 D CB -0.237 40.671 40.800 0.180 0.000 0.978 361 D HN 0.280 nan 8.370 nan 0.000 0.488 362 R N 1.166 121.727 120.500 0.102 0.000 2.081 362 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 362 R C 2.544 178.944 176.300 0.167 0.000 1.131 362 R CA 0.951 57.089 56.100 0.064 0.000 0.960 362 R CB -0.646 29.496 30.300 -0.263 0.000 0.856 362 R HN 0.319 nan 8.270 nan 0.000 0.436 363 I N -1.708 118.971 120.570 0.182 0.000 3.241 363 I HA 0.024 4.193 4.170 -0.002 0.000 0.280 363 I C 1.729 177.873 176.117 0.044 0.000 1.320 363 I CA 1.083 62.461 61.300 0.130 0.000 1.413 363 I CB -0.212 37.828 38.000 0.068 0.000 1.060 363 I HN -0.019 nan 8.210 nan 0.000 0.500 364 A N 0.216 123.028 122.820 -0.013 0.000 2.197 364 A HA 0.145 4.464 4.320 -0.002 0.000 0.210 364 A C 1.182 178.585 177.584 -0.302 0.000 1.180 364 A CA 0.123 52.065 52.037 -0.158 0.000 0.846 364 A CB -0.594 18.259 19.000 -0.244 0.000 0.884 364 A HN 0.601 nan 8.150 nan 0.000 0.487 365 H N -0.992 118.077 119.070 -0.002 0.000 2.469 365 H HA 0.196 4.750 4.556 -0.002 0.000 0.286 365 H C 1.438 176.707 175.328 -0.099 0.000 1.106 365 H CA 0.451 56.476 56.048 -0.038 0.000 1.055 365 H CB 0.385 30.132 29.762 -0.025 0.000 1.618 365 H HN 0.277 nan 8.280 nan 0.000 0.559 366 T N 0.598 115.101 114.554 -0.085 0.000 2.607 366 T HA -0.258 4.091 4.350 -0.002 0.000 0.267 366 T C 2.121 176.601 174.700 -0.367 0.000 1.049 366 T CA 1.861 63.840 62.100 -0.202 0.000 1.162 366 T CB -0.022 68.681 68.868 -0.276 0.000 0.863 366 T HN 0.323 nan 8.240 nan 0.000 0.424 367 K N 1.788 121.782 120.400 -0.677 0.000 2.071 367 K HA -0.250 4.069 4.320 -0.002 0.000 0.217 367 K C 2.167 178.630 176.600 -0.229 0.000 1.054 367 K CA 2.411 58.298 56.287 -0.667 0.000 0.937 367 K CB -0.359 31.920 32.500 -0.368 0.000 0.719 367 K HN 0.691 nan 8.250 nan 0.000 0.454 368 E N -1.089 119.046 120.200 -0.109 0.000 2.170 368 E HA -0.085 4.263 4.350 -0.002 0.000 0.191 368 E C 1.637 178.211 176.600 -0.044 0.000 0.981 368 E CA 1.406 57.781 56.400 -0.040 0.000 0.830 368 E CB -0.374 29.331 29.700 0.009 0.000 0.775 368 E HN 0.528 nan 8.360 nan 0.000 0.470 369 T N 0.307 114.834 114.554 -0.045 0.000 3.014 369 T HA -0.041 4.307 4.350 -0.002 0.000 0.263 369 T C 2.172 176.847 174.700 -0.042 0.000 1.078 369 T CA 0.853 62.934 62.100 -0.032 0.000 1.135 369 T CB -0.468 68.397 68.868 -0.005 0.000 0.895 369 T HN 0.337 nan 8.240 nan 0.000 0.480 370 M N 0.322 119.874 119.600 -0.080 0.000 2.632 370 M HA 0.207 4.686 4.480 -0.002 0.000 0.256 370 M C 1.467 177.726 176.300 -0.068 0.000 1.080 370 M CA 1.207 56.456 55.300 -0.085 0.000 1.084 370 M CB -0.749 31.771 32.600 -0.134 0.000 1.439 370 M HN 0.187 nan 8.290 nan 0.000 0.509 371 L N 0.275 121.466 121.223 -0.052 0.000 2.202 371 L HA 0.031 4.370 4.340 -0.002 0.000 0.205 371 L C 2.533 179.389 176.870 -0.024 0.000 1.083 371 L CA 1.000 55.819 54.840 -0.035 0.000 0.790 371 L CB -0.320 41.724 42.059 -0.026 0.000 0.942 371 L HN 0.505 nan 8.230 nan 0.000 0.452 372 S N -2.627 113.060 115.700 -0.021 0.000 2.535 372 S HA 0.041 4.510 4.470 -0.002 0.000 0.214 372 S C 0.234 174.832 174.600 -0.003 0.000 0.980 372 S CA -0.249 57.945 58.200 -0.010 0.000 0.907 372 S CB 0.039 63.233 63.200 -0.010 0.000 0.790 372 S HN 0.258 nan 8.310 nan 0.000 0.510 373 D N 0.013 120.407 120.400 -0.009 0.000 2.476 373 D HA 0.638 5.277 4.640 -0.002 0.000 0.251 373 D C 0.043 176.333 176.300 -0.017 0.000 1.291 373 D CA 0.164 54.166 54.000 0.002 0.000 0.939 373 D CB 1.043 41.854 40.800 0.019 0.000 1.221 373 D HN 0.308 nan 8.370 nan 0.000 0.567 374 G N 2.099 110.885 108.800 -0.022 0.000 2.441 374 G HA2 0.009 3.967 3.960 -0.002 0.000 0.225 374 G HA3 0.009 3.967 3.960 -0.002 0.000 0.225 374 G C 0.631 175.507 174.900 -0.040 0.000 1.200 374 G CA -0.367 44.693 45.100 -0.066 0.000 0.947 374 G HN 0.381 nan 8.290 nan 0.000 0.484 375 L N 0.811 121.993 121.223 -0.068 0.000 1.978 375 L HA -0.192 4.147 4.340 -0.002 0.000 0.218 375 L C 2.511 179.408 176.870 0.045 0.000 1.075 375 L CA 2.479 57.328 54.840 0.016 0.000 0.767 375 L CB -0.649 41.427 42.059 0.028 0.000 0.890 375 L HN 0.737 nan 8.230 nan 0.000 0.434 376 N N -0.709 118.004 118.700 0.022 0.000 2.678 376 N HA -0.121 4.618 4.740 -0.002 0.000 0.199 376 N C 0.773 176.304 175.510 0.034 0.000 1.353 376 N CA 0.929 53.998 53.050 0.031 0.000 0.916 376 N CB -0.235 38.262 38.487 0.017 0.000 1.057 376 N HN 0.417 nan 8.380 nan 0.000 0.449 377 S N -2.659 113.067 115.700 0.044 0.000 2.700 377 S HA 0.155 4.624 4.470 -0.002 0.000 0.272 377 S C 0.080 174.727 174.600 0.078 0.000 1.052 377 S CA -0.731 57.500 58.200 0.051 0.000 1.317 377 S CB -0.261 62.962 63.200 0.039 0.000 1.212 377 S HN 0.159 nan 8.310 nan 0.000 0.675 378 L N 4.348 125.628 121.223 0.095 0.000 2.525 378 L HA 0.552 4.891 4.340 -0.002 0.000 0.278 378 L C -0.133 176.850 176.870 0.189 0.000 1.218 378 L CA 1.629 56.557 54.840 0.146 0.000 0.878 378 L CB 0.562 42.723 42.059 0.171 0.000 1.127 378 L HN 0.543 nan 8.230 nan 0.000 0.492 379 T N 2.619 117.318 114.554 0.242 0.000 3.041 379 T HA 0.686 5.035 4.350 -0.002 0.000 0.321 379 T C -0.961 173.928 174.700 0.315 0.000 1.184 379 T CA -0.411 61.809 62.100 0.201 0.000 1.050 379 T CB 1.097 70.034 68.868 0.115 0.000 1.159 379 T HN 0.904 nan 8.240 nan 0.000 0.469 380 Y N -0.068 120.271 120.300 0.065 0.000 2.732 380 Y HA 0.710 5.259 4.550 -0.002 0.000 0.342 380 Y C -2.111 173.826 175.900 0.063 0.000 1.203 380 Y CA -1.676 56.466 58.100 0.070 0.000 1.092 380 Y CB 1.200 39.701 38.460 0.070 0.000 1.345 380 Y HN 0.755 nan 8.280 nan 0.000 0.458 381 M N 2.726 122.395 119.600 0.116 0.000 2.321 381 M HA 0.572 5.051 4.480 -0.002 0.000 0.315 381 M C -1.426 174.977 176.300 0.172 0.000 1.052 381 M CA -1.146 54.175 55.300 0.035 0.000 0.936 381 M CB 2.362 34.988 32.600 0.043 0.000 1.639 381 M HN 0.501 nan 8.290 nan 0.000 0.433 382 V N 4.897 124.891 119.914 0.134 0.000 2.389 382 V HA 0.125 4.244 4.120 -0.002 0.000 0.264 382 V C 0.992 177.155 176.094 0.115 0.000 1.049 382 V CA -0.000 62.409 62.300 0.182 0.000 0.932 382 V CB 0.663 32.588 31.823 0.172 0.000 1.011 382 V HN 0.848 nan 8.190 nan 0.000 0.475 383 L N 3.500 124.794 121.223 0.119 0.000 2.341 383 L HA 0.306 4.645 4.340 -0.002 0.000 0.214 383 L C 0.909 177.824 176.870 0.076 0.000 1.115 383 L CA 0.741 55.634 54.840 0.089 0.000 0.820 383 L CB 0.075 42.191 42.059 0.095 0.000 0.944 383 L HN 0.793 nan 8.230 nan 0.000 0.452 384 E N -0.596 119.654 120.200 0.084 0.000 2.401 384 E HA 0.345 4.694 4.350 -0.002 0.000 0.283 384 E C -1.836 174.802 176.600 0.064 0.000 1.053 384 E CA -0.554 55.883 56.400 0.062 0.000 0.842 384 E CB 2.089 31.823 29.700 0.057 0.000 1.222 384 E HN -0.238 nan 8.360 nan 0.000 0.429 385 V N 3.363 123.296 119.914 0.031 0.000 2.409 385 V HA 0.361 4.480 4.120 -0.002 0.000 0.290 385 V C -0.739 175.324 176.094 -0.051 0.000 1.017 385 V CA -0.623 61.687 62.300 0.017 0.000 0.841 385 V CB 1.427 33.264 31.823 0.023 0.000 1.003 385 V HN 0.609 nan 8.190 nan 0.000 0.426 386 Q N 4.667 124.415 119.800 -0.088 0.000 2.322 386 Q HA 0.581 4.920 4.340 -0.002 0.000 0.265 386 Q C -0.774 175.028 176.000 -0.331 0.000 0.985 386 Q CA -0.823 54.819 55.803 -0.268 0.000 0.849 386 Q CB 2.451 30.957 28.738 -0.386 0.000 1.274 386 Q HN 0.499 nan 8.270 nan 0.000 0.449 387 R N 2.908 123.186 120.500 -0.370 0.000 2.239 387 R HA 0.345 4.684 4.340 -0.002 0.000 0.332 387 R C -1.013 175.062 176.300 -0.375 0.000 0.988 387 R CA -0.291 55.636 56.100 -0.288 0.000 0.859 387 R CB 0.364 30.560 30.300 -0.173 0.000 1.148 387 R HN 0.599 nan 8.270 nan 0.000 0.482 388 Y N 2.385 122.486 120.300 -0.332 0.000 2.519 388 Y HA 0.269 4.818 4.550 -0.002 0.000 0.324 388 Y C -1.168 174.576 175.900 -0.259 0.000 1.214 388 Y CA -2.248 55.635 58.100 -0.362 0.000 1.260 388 Y CB 0.832 38.873 38.460 -0.698 0.000 1.311 388 Y HN 0.315 nan 8.280 nan 0.000 0.505 389 P HA -0.155 nan 4.420 nan 0.000 0.213 389 P C 1.171 178.483 177.300 0.020 0.000 1.170 389 P CA 1.740 64.840 63.100 0.000 0.000 0.898 389 P CB 0.242 31.947 31.700 0.009 0.000 0.787 390 L N -3.182 118.082 121.223 0.069 0.000 2.478 390 L HA 0.048 4.387 4.340 -0.002 0.000 0.223 390 L C 0.425 177.588 176.870 0.489 0.000 1.140 390 L CA 0.228 55.228 54.840 0.266 0.000 0.842 390 L CB -0.501 41.799 42.059 0.401 0.000 0.953 390 L HN 0.151 nan 8.230 nan 0.000 0.452 391 Y N -4.692 115.729 120.300 0.201 0.000 2.687 391 Y HA 0.394 4.943 4.550 -0.002 0.000 0.338 391 Y C -0.899 175.061 175.900 0.100 0.000 1.189 391 Y CA -1.479 56.710 58.100 0.148 0.000 1.097 391 Y CB 0.474 38.997 38.460 0.104 0.000 1.342 391 Y HN -0.360 nan 8.280 nan 0.000 0.461 392 T N 3.162 117.758 114.554 0.070 0.000 2.767 392 T HA 0.387 4.736 4.350 -0.002 0.000 0.284 392 T C -0.973 173.803 174.700 0.127 0.000 0.973 392 T CA -0.754 61.303 62.100 -0.071 0.000 0.996 392 T CB 0.790 69.431 68.868 -0.379 0.000 0.927 392 T HN 0.606 nan 8.240 nan 0.000 0.456 393 K N 4.419 124.916 120.400 0.162 0.000 2.425 393 K HA 0.454 4.773 4.320 -0.002 0.000 0.259 393 K C -0.934 175.750 176.600 0.141 0.000 0.978 393 K CA -0.586 55.841 56.287 0.233 0.000 0.883 393 K CB 0.610 33.366 32.500 0.426 0.000 1.110 393 K HN 0.576 nan 8.250 nan 0.000 0.436 394 I N 4.241 124.898 120.570 0.144 0.000 2.307 394 I HA 0.108 4.276 4.170 -0.002 0.000 0.287 394 I C -0.097 176.113 176.117 0.155 0.000 1.054 394 I CA -0.554 60.830 61.300 0.140 0.000 1.218 394 I CB 1.551 39.645 38.000 0.156 0.000 1.398 394 I HN 0.485 nan 8.210 nan 0.000 0.475 395 T N 6.683 121.327 114.554 0.151 0.000 2.737 395 T HA 0.341 4.690 4.350 -0.002 0.000 0.296 395 T C 0.221 175.015 174.700 0.156 0.000 0.922 395 T CA -0.380 61.816 62.100 0.160 0.000 1.079 395 T CB 0.633 69.591 68.868 0.151 0.000 0.892 395 T HN 0.420 nan 8.240 nan 0.000 0.514 396 V N 0.739 120.747 119.914 0.156 0.000 3.019 396 V HA 0.705 4.824 4.120 -0.002 0.000 0.317 396 V C -0.444 175.749 176.094 0.165 0.000 1.094 396 V CA -1.184 61.221 62.300 0.175 0.000 1.000 396 V CB 2.253 34.177 31.823 0.168 0.000 1.060 396 V HN 0.650 nan 8.190 nan 0.000 0.443 397 D N 1.648 122.162 120.400 0.190 0.000 2.453 397 D HA 0.369 5.008 4.640 -0.002 0.000 0.238 397 D C 0.566 176.994 176.300 0.212 0.000 1.088 397 D CA -0.457 53.647 54.000 0.174 0.000 0.854 397 D CB 1.545 42.431 40.800 0.143 0.000 1.076 397 D HN 0.760 nan 8.370 nan 0.000 0.533 398 I N 0.911 121.607 120.570 0.210 0.000 3.875 398 I HA 0.429 4.598 4.170 -0.002 0.000 0.329 398 I C 0.993 177.316 176.117 0.342 0.000 1.295 398 I CA -0.271 61.171 61.300 0.237 0.000 1.129 398 I CB -0.131 37.934 38.000 0.107 0.000 1.008 398 I HN 0.456 nan 8.210 nan 0.000 0.413 399 G N 2.090 111.058 108.800 0.281 0.000 2.568 399 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.222 399 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.222 399 G C -0.135 174.864 174.900 0.164 0.000 1.321 399 G CA -0.112 45.119 45.100 0.218 0.000 0.893 399 G HN 0.721 nan 8.290 nan 0.000 0.569 400 T N -1.391 113.114 114.554 -0.083 0.000 2.916 400 T HA 0.761 5.110 4.350 -0.002 0.000 0.292 400 T C -2.807 171.373 174.700 -0.867 0.000 1.064 400 T CA -1.012 60.805 62.100 -0.471 0.000 1.011 400 T CB 2.120 70.829 68.868 -0.265 0.000 1.152 400 T HN 0.605 nan 8.240 nan 0.000 0.510 401 P HA 0.382 nan 4.420 nan 0.000 0.269 401 P C -0.360 176.623 177.300 -0.529 0.000 1.211 401 P CA 0.354 62.676 63.100 -1.296 0.000 0.781 401 P CB 0.355 31.474 31.700 -0.967 0.000 0.877 402 S N 0.000 115.505 115.700 -0.325 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 402 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517